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 1iaq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEXXXXXXX YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 T N 1.502 115.952 114.554 -0.173 0.000 2.909 2 T HA 0.532 4.894 4.350 0.020 0.000 0.289 2 T C -0.518 173.947 174.700 -0.390 0.000 1.005 2 T CA -0.283 61.649 62.100 -0.279 0.000 1.084 2 T CB 1.154 69.806 68.868 -0.360 0.000 0.975 2 T HN 0.547 nan 8.240 nan 0.000 0.509 3 E N 1.200 121.173 120.200 -0.378 0.000 2.199 3 E HA 0.411 4.773 4.350 0.020 0.000 0.269 3 E C -1.559 174.865 176.600 -0.293 0.000 0.899 3 E CA -0.705 55.519 56.400 -0.294 0.000 0.772 3 E CB 1.073 30.700 29.700 -0.120 0.000 1.155 3 E HN 0.663 nan 8.360 nan 0.000 0.408 4 Y N 2.321 122.622 120.300 0.003 0.000 2.376 4 Y HA 0.363 4.924 4.550 0.018 0.000 0.340 4 Y C -0.210 175.685 175.900 -0.009 0.000 0.965 4 Y CA -1.214 56.885 58.100 -0.002 0.000 1.078 4 Y CB 1.957 40.425 38.460 0.014 0.000 1.193 4 Y HN 0.204 nan 8.280 nan 0.000 0.452 5 K N 5.487 125.968 120.400 0.135 0.000 2.334 5 K HA 0.460 4.792 4.320 0.020 0.000 0.265 5 K C -1.215 175.349 176.600 -0.061 0.000 1.039 5 K CA -0.356 55.949 56.287 0.030 0.000 0.920 5 K CB 1.139 33.634 32.500 -0.009 0.000 1.160 5 K HN 0.521 nan 8.250 nan 0.000 0.451 6 L N 2.923 124.132 121.223 -0.024 0.000 2.309 6 L HA 0.500 4.852 4.340 0.020 0.000 0.282 6 L C -0.231 176.572 176.870 -0.113 0.000 1.036 6 L CA -1.299 53.492 54.840 -0.081 0.000 0.806 6 L CB 1.504 43.609 42.059 0.076 0.000 1.220 6 L HN 0.199 nan 8.230 nan 0.000 0.429 7 V N 3.618 123.381 119.914 -0.252 0.000 2.378 7 V HA 0.306 4.438 4.120 0.020 0.000 0.288 7 V C 0.053 176.144 176.094 -0.004 0.000 1.016 7 V CA -0.669 61.548 62.300 -0.139 0.000 0.840 7 V CB 1.920 33.608 31.823 -0.225 0.000 0.994 7 V HN 0.442 nan 8.190 nan 0.000 0.431 8 V N 6.298 126.218 119.914 0.010 0.000 2.406 8 V HA 0.565 4.697 4.120 0.020 0.000 0.272 8 V C 0.168 176.243 176.094 -0.032 0.000 1.043 8 V CA -0.303 61.986 62.300 -0.018 0.000 0.915 8 V CB 1.420 33.233 31.823 -0.016 0.000 0.988 8 V HN 0.766 nan 8.190 nan 0.000 0.466 9 V N 2.184 122.049 119.914 -0.082 0.000 3.074 9 V HA 1.164 5.296 4.120 0.020 0.000 0.314 9 V C 0.005 175.871 176.094 -0.380 0.000 1.117 9 V CA -0.072 62.093 62.300 -0.225 0.000 1.014 9 V CB 1.752 33.422 31.823 -0.256 0.000 1.057 9 V HN 1.368 nan 8.190 nan 0.000 0.438 10 G N 0.227 108.622 108.800 -0.675 0.000 2.347 10 G HA2 0.642 4.615 3.960 0.020 0.000 0.303 10 G HA3 0.642 4.615 3.960 0.020 0.000 0.303 10 G C -0.422 174.297 174.900 -0.302 0.000 1.481 10 G CA -0.202 44.547 45.100 -0.585 0.000 0.914 10 G HN 1.979 nan 8.290 nan 0.000 0.638 11 A N -0.363 122.471 122.820 0.024 0.000 2.555 11 A HA 0.568 4.901 4.320 0.020 0.000 0.233 11 A C 1.397 179.049 177.584 0.114 0.000 1.060 11 A CA 1.082 53.244 52.037 0.208 0.000 0.759 11 A CB 0.013 19.151 19.000 0.231 0.000 0.995 11 A HN 2.351 nan 8.150 nan 0.000 0.506 12 G N 0.086 108.961 108.800 0.125 0.000 2.353 12 G HA2 0.517 4.489 3.960 0.020 0.000 0.239 12 G HA3 0.517 4.489 3.960 0.020 0.000 0.239 12 G C 1.218 176.162 174.900 0.074 0.000 1.295 12 G CA 0.491 45.642 45.100 0.086 0.000 0.884 12 G HN 2.404 nan 8.290 nan 0.000 0.537 13 G N -0.015 108.819 108.800 0.056 0.000 2.160 13 G HA2 -0.172 3.800 3.960 0.020 0.000 0.251 13 G HA3 -0.172 3.800 3.960 0.020 0.000 0.251 13 G C 1.016 175.950 174.900 0.056 0.000 1.008 13 G CA 0.869 46.001 45.100 0.053 0.000 0.724 13 G HN 1.934 nan 8.290 nan 0.000 0.514 14 V N -3.272 116.673 119.914 0.052 0.000 3.235 14 V HA 0.593 4.725 4.120 0.020 0.000 0.259 14 V C 1.886 177.993 176.094 0.022 0.000 1.133 14 V CA 1.349 63.678 62.300 0.048 0.000 1.128 14 V CB 0.074 31.933 31.823 0.059 0.000 0.757 14 V HN 2.192 nan 8.190 nan 0.000 0.469 15 G N 0.343 109.158 108.800 0.025 0.000 2.145 15 G HA2 -0.199 3.773 3.960 0.020 0.000 0.145 15 G HA3 -0.199 3.773 3.960 0.020 0.000 0.145 15 G C 0.561 175.466 174.900 0.008 0.000 1.017 15 G CA 0.270 45.388 45.100 0.029 0.000 0.682 15 G HN 0.443 nan 8.290 nan 0.000 0.504 16 K N 0.485 120.882 120.400 -0.005 0.000 2.020 16 K HA -0.087 4.246 4.320 0.020 0.000 0.212 16 K C 2.643 179.236 176.600 -0.011 0.000 1.050 16 K CA 1.886 58.161 56.287 -0.019 0.000 0.929 16 K CB -0.272 32.210 32.500 -0.029 0.000 0.714 16 K HN 0.301 nan 8.250 nan 0.000 0.443 17 S N 0.601 116.294 115.700 -0.013 0.000 2.356 17 S HA -0.140 4.342 4.470 0.020 0.000 0.223 17 S C 2.128 176.712 174.600 -0.027 0.000 1.032 17 S CA 1.136 59.314 58.200 -0.037 0.000 1.005 17 S CB -0.309 62.882 63.200 -0.015 0.000 0.867 17 S HN 0.453 nan 8.310 nan 0.000 0.449 18 A N 1.638 124.469 122.820 0.019 0.000 1.903 18 A HA -0.153 4.180 4.320 0.020 0.000 0.219 18 A C 2.122 179.742 177.584 0.059 0.000 1.191 18 A CA 1.540 53.619 52.037 0.071 0.000 0.638 18 A CB -0.925 18.190 19.000 0.192 0.000 0.823 18 A HN 0.460 nan 8.150 nan 0.000 0.451 19 L N -1.245 120.009 121.223 0.053 0.000 1.976 19 L HA -0.190 4.162 4.340 0.020 0.000 0.209 19 L C 2.882 179.802 176.870 0.083 0.000 1.071 19 L CA 1.974 56.870 54.840 0.093 0.000 0.746 19 L CB -1.171 40.962 42.059 0.122 0.000 0.890 19 L HN 0.364 nan 8.230 nan 0.000 0.432 20 T N 0.248 114.827 114.554 0.043 0.000 2.624 20 T HA -0.242 4.120 4.350 0.020 0.000 0.268 20 T C 1.842 176.410 174.700 -0.219 0.000 1.041 20 T CA 1.726 63.743 62.100 -0.139 0.000 1.159 20 T CB -0.312 68.377 68.868 -0.298 0.000 0.863 20 T HN 0.201 nan 8.240 nan 0.000 0.434 21 I N 0.770 121.252 120.570 -0.146 0.000 2.614 21 I HA -0.136 4.047 4.170 0.020 0.000 0.258 21 I C 2.621 178.745 176.117 0.012 0.000 1.189 21 I CA 0.896 62.165 61.300 -0.050 0.000 1.462 21 I CB -0.199 37.788 38.000 -0.021 0.000 1.092 21 I HN 0.218 nan 8.210 nan 0.000 0.442 22 Q N 0.860 120.654 119.800 -0.009 0.000 2.187 22 Q HA -0.148 4.205 4.340 0.020 0.000 0.199 22 Q C 1.921 177.902 176.000 -0.031 0.000 0.957 22 Q CA 1.392 57.207 55.803 0.019 0.000 0.857 22 Q CB -0.036 28.716 28.738 0.023 0.000 0.929 22 Q HN 0.451 nan 8.270 nan 0.000 0.453 23 L N -0.683 120.462 121.223 -0.130 0.000 2.162 23 L HA 0.058 4.411 4.340 0.020 0.000 0.205 23 L C 1.584 178.363 176.870 -0.151 0.000 1.086 23 L CA 1.038 55.741 54.840 -0.228 0.000 0.778 23 L CB -0.104 41.610 42.059 -0.575 0.000 0.928 23 L HN 0.226 nan 8.230 nan 0.000 0.446 24 I N -0.825 119.679 120.570 -0.109 0.000 2.400 24 I HA -0.062 4.120 4.170 0.020 0.000 0.248 24 I C 1.406 177.544 176.117 0.035 0.000 1.109 24 I CA 1.058 62.346 61.300 -0.020 0.000 1.425 24 I CB -0.889 37.140 38.000 0.049 0.000 1.094 24 I HN 0.391 nan 8.210 nan 0.000 0.425 25 Q N 0.153 119.998 119.800 0.076 0.000 2.165 25 Q HA 0.183 4.535 4.340 0.020 0.000 0.245 25 Q C -0.464 175.615 176.000 0.132 0.000 0.841 25 Q CA -0.245 55.618 55.803 0.099 0.000 1.078 25 Q CB 0.274 29.105 28.738 0.155 0.000 1.169 25 Q HN 0.307 nan 8.270 nan 0.000 0.475 26 N N 2.081 120.840 118.700 0.098 0.000 2.696 26 N HA -0.247 4.506 4.740 0.020 0.000 0.254 26 N C -0.950 174.680 175.510 0.200 0.000 0.988 26 N CA 1.624 54.734 53.050 0.100 0.000 0.775 26 N CB -1.190 37.324 38.487 0.046 0.000 0.933 26 N HN 0.676 nan 8.380 nan 0.000 0.539 27 H N -4.616 114.481 119.070 0.044 0.000 3.037 27 H HA 0.505 5.074 4.556 0.020 0.000 0.355 27 H C -1.276 174.144 175.328 0.152 0.000 1.263 27 H CA -1.313 54.784 56.048 0.081 0.000 1.129 27 H CB 0.570 30.366 29.762 0.057 0.000 1.861 27 H HN -0.086 nan 8.280 nan 0.000 0.546 28 F N 3.208 123.065 119.950 -0.155 0.000 2.410 28 F HA 0.290 4.829 4.527 0.020 0.000 0.348 28 F C 0.478 176.088 175.800 -0.317 0.000 1.106 28 F CA -0.540 57.336 58.000 -0.206 0.000 1.163 28 F CB 1.001 39.950 39.000 -0.086 0.000 1.129 28 F HN 0.501 nan 8.300 nan 0.000 0.516 29 V N 3.862 123.379 119.914 -0.661 0.000 2.214 29 V HA -0.258 3.874 4.120 0.020 0.000 0.244 29 V C 1.192 176.881 176.094 -0.676 0.000 1.045 29 V CA 2.283 64.202 62.300 -0.635 0.000 0.993 29 V CB -0.624 30.977 31.823 -0.370 0.000 0.633 29 V HN 0.894 nan 8.190 nan 0.000 0.449 30 D N -0.262 119.595 120.400 -0.906 0.000 2.946 30 D HA -0.158 4.494 4.640 0.020 0.000 0.202 30 D C 0.281 176.422 176.300 -0.265 0.000 1.068 30 D CA 1.587 55.253 54.000 -0.557 0.000 1.011 30 D CB -0.792 39.749 40.800 -0.432 0.000 1.105 30 D HN 0.954 nan 8.370 nan 0.000 0.425 39 S N 1.411 117.040 115.700 -0.117 0.000 2.733 39 S HA 0.447 4.929 4.470 0.020 0.000 0.294 39 S C -0.889 173.665 174.600 -0.077 0.000 1.149 39 S CA -0.641 57.586 58.200 0.045 0.000 1.034 39 S CB 0.924 64.138 63.200 0.024 0.000 1.015 39 S HN 0.147 nan 8.310 nan 0.000 0.486 40 Y N 2.124 122.433 120.300 0.014 0.000 2.328 40 Y HA 0.568 5.130 4.550 0.020 0.000 0.337 40 Y C 0.821 176.719 175.900 -0.003 0.000 1.008 40 Y CA -1.111 56.991 58.100 0.002 0.000 1.129 40 Y CB 0.695 39.150 38.460 -0.007 0.000 1.185 40 Y HN 0.356 nan 8.280 nan 0.000 0.476 41 R N 2.081 122.640 120.500 0.099 0.000 2.596 41 R HA 0.725 5.077 4.340 0.020 0.000 0.267 41 R C -0.825 175.507 176.300 0.054 0.000 1.026 41 R CA -1.319 54.816 56.100 0.059 0.000 1.087 41 R CB 1.387 31.700 30.300 0.021 0.000 1.132 41 R HN 0.537 nan 8.270 nan 0.000 0.531 42 K N 0.912 121.334 120.400 0.036 0.000 2.578 42 K HA 0.058 4.390 4.320 0.020 0.000 0.263 42 K C -1.718 174.895 176.600 0.023 0.000 0.973 42 K CA -0.309 55.994 56.287 0.027 0.000 0.909 42 K CB 1.153 33.664 32.500 0.018 0.000 1.326 42 K HN 0.441 nan 8.250 nan 0.000 0.440 43 Q N 2.767 122.576 119.800 0.015 0.000 2.279 43 Q HA 0.669 5.021 4.340 0.020 0.000 0.256 43 Q C -0.893 175.116 176.000 0.016 0.000 0.937 43 Q CA -0.360 55.447 55.803 0.008 0.000 0.933 43 Q CB 1.053 29.791 28.738 -0.000 0.000 1.189 43 Q HN 0.461 nan 8.270 nan 0.000 0.417 44 V N 0.827 120.750 119.914 0.014 0.000 3.204 44 V HA 0.694 4.827 4.120 0.020 0.000 0.298 44 V C -1.129 174.953 176.094 -0.020 0.000 1.328 44 V CA -1.107 61.203 62.300 0.017 0.000 1.035 44 V CB 1.937 33.798 31.823 0.065 0.000 1.095 44 V HN 0.427 nan 8.190 nan 0.000 0.442 45 V N 3.336 123.224 119.914 -0.043 0.000 2.384 45 V HA 0.598 4.731 4.120 0.020 0.000 0.287 45 V C -0.352 175.651 176.094 -0.153 0.000 1.020 45 V CA -0.244 62.014 62.300 -0.070 0.000 0.850 45 V CB 1.365 33.161 31.823 -0.045 0.000 0.987 45 V HN 0.754 nan 8.190 nan 0.000 0.436 46 I N 4.089 124.560 120.570 -0.166 0.000 2.410 46 I HA 0.459 4.641 4.170 0.020 0.000 0.286 46 I C -0.267 175.771 176.117 -0.131 0.000 1.009 46 I CA -0.513 60.628 61.300 -0.264 0.000 1.111 46 I CB 1.695 39.492 38.000 -0.338 0.000 1.262 46 I HN 0.568 nan 8.210 nan 0.000 0.443 47 D N 5.335 125.667 120.400 -0.112 0.000 2.772 47 D HA -0.192 4.460 4.640 0.020 0.000 0.233 47 D C 1.041 177.319 176.300 -0.037 0.000 1.143 47 D CA 1.605 55.572 54.000 -0.055 0.000 0.700 47 D CB -0.927 39.851 40.800 -0.037 0.000 1.076 47 D HN 1.137 nan 8.370 nan 0.000 0.430 48 G N 0.172 108.947 108.800 -0.041 0.000 4.365 48 G HA2 -0.395 3.577 3.960 0.020 0.000 0.214 48 G HA3 -0.395 3.577 3.960 0.020 0.000 0.214 48 G C 0.194 175.078 174.900 -0.028 0.000 1.450 48 G CA 0.443 45.527 45.100 -0.028 0.000 0.937 48 G HN 0.644 nan 8.290 nan 0.000 0.625 49 E N 1.976 122.164 120.200 -0.021 0.000 2.534 49 E HA 0.313 4.675 4.350 0.020 0.000 0.264 49 E C 0.032 176.615 176.600 -0.028 0.000 0.981 49 E CA 0.928 57.318 56.400 -0.017 0.000 0.948 49 E CB 0.226 29.927 29.700 0.003 0.000 0.934 49 E HN 0.328 nan 8.360 nan 0.000 0.459 50 T N 3.550 118.083 114.554 -0.034 0.000 2.867 50 T HA 0.529 4.891 4.350 0.020 0.000 0.282 50 T C -0.676 173.987 174.700 -0.061 0.000 1.000 50 T CA -0.420 61.655 62.100 -0.041 0.000 1.042 50 T CB 0.043 68.890 68.868 -0.036 0.000 0.973 50 T HN 0.630 nan 8.240 nan 0.000 0.465 51 C N 3.996 123.260 119.300 -0.059 0.000 3.311 51 C HA 0.781 5.253 4.460 0.020 0.000 0.325 51 C C -1.201 173.752 174.990 -0.061 0.000 1.352 51 C CA -1.441 57.513 59.018 -0.107 0.000 1.308 51 C CB 0.173 27.813 27.740 -0.167 0.000 1.619 51 C HN 0.874 nan 8.230 nan 0.000 0.469 52 L N 1.524 122.693 121.223 -0.091 0.000 2.272 52 L HA 0.745 5.097 4.340 0.020 0.000 0.289 52 L C -0.895 175.988 176.870 0.022 0.000 1.032 52 L CA -0.454 54.368 54.840 -0.031 0.000 0.810 52 L CB 0.905 42.938 42.059 -0.043 0.000 1.205 52 L HN 0.714 nan 8.230 nan 0.000 0.422 53 L N 5.361 126.625 121.223 0.068 0.000 2.259 53 L HA 0.384 4.736 4.340 0.020 0.000 0.288 53 L C -0.140 176.781 176.870 0.086 0.000 1.051 53 L CA 0.290 55.199 54.840 0.115 0.000 0.824 53 L CB 0.719 42.845 42.059 0.112 0.000 1.206 53 L HN 0.573 nan 8.230 nan 0.000 0.429 54 D N 5.450 125.907 120.400 0.094 0.000 2.467 54 D HA 0.243 4.895 4.640 0.020 0.000 0.220 54 D C -0.433 175.925 176.300 0.096 0.000 1.103 54 D CA -0.273 53.777 54.000 0.083 0.000 0.886 54 D CB 0.608 41.445 40.800 0.061 0.000 1.025 54 D HN 0.332 nan 8.370 nan 0.000 0.514 55 I N 4.168 124.810 120.570 0.120 0.000 2.315 55 I HA 0.131 4.314 4.170 0.020 0.000 0.291 55 I C -0.066 176.152 176.117 0.168 0.000 1.006 55 I CA -0.894 60.479 61.300 0.122 0.000 1.265 55 I CB 1.566 39.604 38.000 0.063 0.000 1.387 55 I HN 0.173 nan 8.210 nan 0.000 0.475 56 L N 7.279 128.572 121.223 0.117 0.000 2.283 56 L HA 0.372 4.725 4.340 0.020 0.000 0.281 56 L C -0.178 176.752 176.870 0.100 0.000 1.033 56 L CA -0.042 54.880 54.840 0.137 0.000 0.848 56 L CB 0.661 42.774 42.059 0.091 0.000 1.226 56 L HN 0.467 nan 8.230 nan 0.000 0.429 57 D N 3.240 123.707 120.400 0.112 0.000 2.343 57 D HA 0.143 4.795 4.640 0.020 0.000 0.255 57 D C -0.162 176.189 176.300 0.085 0.000 1.187 57 D CA 0.146 54.174 54.000 0.048 0.000 0.875 57 D CB 1.135 41.918 40.800 -0.028 0.000 1.136 57 D HN 0.686 nan 8.370 nan 0.000 0.469 58 T N 0.456 115.041 114.554 0.053 0.000 2.923 58 T HA 0.670 5.032 4.350 0.020 0.000 0.281 58 T C 0.067 174.804 174.700 0.061 0.000 0.995 58 T CA -0.874 61.266 62.100 0.067 0.000 0.985 58 T CB 1.404 70.298 68.868 0.042 0.000 1.114 58 T HN 0.367 nan 8.240 nan 0.000 0.548 59 A N 0.679 123.551 122.820 0.086 0.000 2.354 59 A HA 0.641 4.973 4.320 0.020 0.000 0.269 59 A C 1.328 178.958 177.584 0.077 0.000 1.109 59 A CA -0.136 51.951 52.037 0.083 0.000 0.800 59 A CB -0.163 18.898 19.000 0.102 0.000 1.045 59 A HN 1.191 nan 8.150 nan 0.000 0.489 60 G N 0.510 109.352 108.800 0.070 0.000 2.645 60 G HA2 -0.037 3.935 3.960 0.020 0.000 0.179 60 G HA3 -0.037 3.935 3.960 0.020 0.000 0.179 60 G C 0.817 175.806 174.900 0.148 0.000 1.515 60 G CA 0.826 45.976 45.100 0.083 0.000 0.852 60 G HN 1.022 nan 8.290 nan 0.000 0.481 61 Q N 1.019 120.901 119.800 0.136 0.000 2.560 61 Q HA -0.061 4.292 4.340 0.020 0.000 0.303 61 Q C 0.359 176.444 176.000 0.141 0.000 1.230 61 Q CA 0.786 56.672 55.803 0.139 0.000 1.023 61 Q CB 0.109 28.901 28.738 0.090 0.000 1.317 61 Q HN 0.641 nan 8.270 nan 0.000 0.482 62 E N 1.409 121.668 120.200 0.098 0.000 1.858 62 E HA 0.062 4.424 4.350 0.020 0.000 0.278 62 E C -0.928 175.712 176.600 0.066 0.000 1.172 62 E CA -0.109 56.334 56.400 0.072 0.000 1.127 62 E CB -0.112 29.593 29.700 0.008 0.000 1.084 62 E HN 0.439 nan 8.360 nan 0.000 0.455 72 M N 1.052 120.629 119.600 -0.038 0.000 2.331 72 M HA 0.291 4.783 4.480 0.020 0.000 0.266 72 M C 1.904 178.302 176.300 0.164 0.000 1.055 72 M CA 0.276 55.533 55.300 -0.072 0.000 1.048 72 M CB 0.507 32.910 32.600 -0.328 0.000 1.460 72 M HN 0.222 nan 8.290 nan 0.000 0.519 73 R N 0.438 121.033 120.500 0.158 0.000 2.240 73 R HA -0.048 4.304 4.340 0.020 0.000 0.203 73 R C 1.891 178.253 176.300 0.103 0.000 1.011 73 R CA 1.684 57.864 56.100 0.133 0.000 1.007 73 R CB 0.112 30.483 30.300 0.118 0.000 0.911 73 R HN 0.387 nan 8.270 nan 0.000 0.468 74 T N -2.572 112.039 114.554 0.095 0.000 2.901 74 T HA 0.102 4.464 4.350 0.020 0.000 0.252 74 T C 1.214 175.908 174.700 -0.009 0.000 1.035 74 T CA 0.401 62.532 62.100 0.051 0.000 1.142 74 T CB -0.435 68.472 68.868 0.065 0.000 0.869 74 T HN 0.184 nan 8.240 nan 0.000 0.442 75 G N 0.769 109.528 108.800 -0.067 0.000 2.368 75 G HA2 0.188 4.160 3.960 0.020 0.000 0.233 75 G HA3 0.188 4.160 3.960 0.020 0.000 0.233 75 G C 0.265 174.978 174.900 -0.310 0.000 1.267 75 G CA -0.252 44.684 45.100 -0.274 0.000 0.873 75 G HN 0.587 nan 8.290 nan 0.000 0.539 76 E N 0.914 120.942 120.200 -0.286 0.000 2.201 76 E HA 0.172 4.535 4.350 0.020 0.000 0.193 76 E C 1.375 177.815 176.600 -0.266 0.000 0.957 76 E CA 0.521 56.807 56.400 -0.189 0.000 0.858 76 E CB 0.548 30.212 29.700 -0.060 0.000 0.816 76 E HN 0.555 nan 8.360 nan 0.000 0.475 77 G N 0.143 108.708 108.800 -0.392 0.000 2.524 77 G HA2 0.547 4.520 3.960 0.020 0.000 0.310 77 G HA3 0.547 4.520 3.960 0.020 0.000 0.310 77 G C -1.357 173.235 174.900 -0.514 0.000 1.279 77 G CA -0.563 44.351 45.100 -0.311 0.000 0.974 77 G HN -0.076 nan 8.290 nan 0.000 0.484 78 F N 0.408 120.315 119.950 -0.072 0.000 2.495 78 F HA 0.505 5.041 4.527 0.015 0.000 0.327 78 F C 0.183 175.917 175.800 -0.110 0.000 1.103 78 F CA -0.827 57.118 58.000 -0.090 0.000 0.949 78 F CB 2.559 41.501 39.000 -0.097 0.000 1.142 78 F HN 0.063 nan 8.300 nan 0.000 0.457 79 L N 3.655 124.911 121.223 0.055 0.000 2.313 79 L HA 0.343 4.695 4.340 0.020 0.000 0.273 79 L C -1.102 175.744 176.870 -0.040 0.000 1.028 79 L CA -0.451 54.347 54.840 -0.070 0.000 0.871 79 L CB 0.583 42.503 42.059 -0.233 0.000 1.242 79 L HN 0.696 nan 8.230 nan 0.000 0.434 80 C N 3.946 123.244 119.300 -0.002 0.000 2.442 80 C HA 0.346 4.818 4.460 0.020 0.000 0.362 80 C C 0.699 175.726 174.990 0.062 0.000 1.242 80 C CA -0.696 58.324 59.018 0.003 0.000 1.741 80 C CB -0.159 27.602 27.740 0.036 0.000 2.378 80 C HN 0.388 nan 8.230 nan 0.000 0.549 81 V N 4.801 124.722 119.914 0.010 0.000 2.630 81 V HA 0.785 4.917 4.120 0.020 0.000 0.305 81 V C -0.235 175.968 176.094 0.183 0.000 1.046 81 V CA -0.456 61.866 62.300 0.037 0.000 0.934 81 V CB 1.492 33.277 31.823 -0.064 0.000 1.003 81 V HN 0.776 nan 8.190 nan 0.000 0.451 82 F N 1.111 121.109 119.950 0.080 0.000 2.654 82 F HA 0.920 5.459 4.527 0.019 0.000 0.308 82 F C -0.369 175.502 175.800 0.118 0.000 1.108 82 F CA -1.232 56.843 58.000 0.125 0.000 0.957 82 F CB 1.150 40.284 39.000 0.223 0.000 1.309 82 F HN 0.646 nan 8.300 nan 0.000 0.446 83 A N 2.862 125.807 122.820 0.208 0.000 2.310 83 A HA 0.583 4.915 4.320 0.020 0.000 0.299 83 A C 0.954 178.651 177.584 0.190 0.000 1.147 83 A CA -0.422 51.650 52.037 0.057 0.000 0.818 83 A CB 0.398 19.448 19.000 0.083 0.000 1.096 83 A HN 1.294 nan 8.150 nan 0.000 0.495 84 I N 0.317 120.918 120.570 0.052 0.000 3.176 84 I HA -0.038 4.144 4.170 0.020 0.000 0.275 84 I C 0.965 177.146 176.117 0.107 0.000 1.298 84 I CA 1.358 62.744 61.300 0.144 0.000 1.445 84 I CB -0.192 37.843 38.000 0.058 0.000 1.075 84 I HN 0.638 nan 8.210 nan 0.000 0.482 85 N N 1.635 120.388 118.700 0.088 0.000 2.238 85 N HA 0.018 4.770 4.740 0.020 0.000 0.222 85 N C -0.518 175.043 175.510 0.085 0.000 1.133 85 N CA -0.246 52.843 53.050 0.065 0.000 0.854 85 N CB -0.314 38.199 38.487 0.043 0.000 1.041 85 N HN 0.622 nan 8.380 nan 0.000 0.510 86 N N -0.217 118.563 118.700 0.133 0.000 2.609 86 N HA 0.156 4.908 4.740 0.020 0.000 0.268 86 N C -0.181 175.432 175.510 0.172 0.000 1.106 86 N CA -0.196 52.938 53.050 0.140 0.000 0.823 86 N CB 1.016 39.594 38.487 0.152 0.000 1.263 86 N HN -0.181 nan 8.380 nan 0.000 0.533 87 T N 1.656 116.280 114.554 0.117 0.000 2.720 87 T HA -0.176 4.186 4.350 0.020 0.000 0.268 87 T C 1.696 176.490 174.700 0.157 0.000 1.037 87 T CA 1.093 63.262 62.100 0.115 0.000 1.144 87 T CB -0.034 68.871 68.868 0.062 0.000 0.864 87 T HN 0.491 nan 8.240 nan 0.000 0.444 88 K N 1.109 121.583 120.400 0.123 0.000 2.057 88 K HA -0.138 4.194 4.320 0.020 0.000 0.207 88 K C 2.636 179.317 176.600 0.135 0.000 1.049 88 K CA 1.661 58.012 56.287 0.107 0.000 0.931 88 K CB -0.279 32.271 32.500 0.082 0.000 0.714 88 K HN 0.434 nan 8.250 nan 0.000 0.440 89 S N 0.094 115.903 115.700 0.182 0.000 2.400 89 S HA -0.204 4.278 4.470 0.020 0.000 0.232 89 S C 1.852 176.593 174.600 0.235 0.000 1.025 89 S CA 1.106 59.445 58.200 0.232 0.000 0.993 89 S CB -0.626 62.740 63.200 0.276 0.000 0.808 89 S HN 0.474 nan 8.310 nan 0.000 0.478 90 F N 2.057 122.004 119.950 -0.005 0.000 2.234 90 F HA 0.157 4.697 4.527 0.021 0.000 0.296 90 F C 2.272 177.962 175.800 -0.183 0.000 1.089 90 F CA 1.310 59.119 58.000 -0.319 0.000 1.343 90 F CB -0.108 38.615 39.000 -0.462 0.000 1.040 90 F HN 0.203 nan 8.300 nan 0.000 0.498 91 E N -0.179 119.984 120.200 -0.062 0.000 2.347 91 E HA -0.169 4.193 4.350 0.020 0.000 0.196 91 E C 1.157 177.695 176.600 -0.104 0.000 1.008 91 E CA 0.887 57.210 56.400 -0.128 0.000 0.852 91 E CB -0.089 29.611 29.700 -0.000 0.000 0.783 91 E HN 0.444 nan 8.360 nan 0.000 0.505 92 D N 0.275 120.658 120.400 -0.028 0.000 2.348 92 D HA -0.033 4.619 4.640 0.020 0.000 0.211 92 D C 1.758 178.105 176.300 0.078 0.000 0.998 92 D CA 0.183 54.193 54.000 0.017 0.000 0.873 92 D CB 0.219 41.087 40.800 0.114 0.000 0.925 92 D HN 0.118 nan 8.370 nan 0.000 0.524 93 I N 0.886 121.487 120.570 0.052 0.000 2.151 93 I HA -0.302 3.880 4.170 0.020 0.000 0.243 93 I C 2.311 178.480 176.117 0.086 0.000 1.080 93 I CA 1.400 62.769 61.300 0.114 0.000 1.339 93 I CB -1.184 36.790 38.000 -0.044 0.000 1.039 93 I HN 0.141 nan 8.210 nan 0.000 0.409 94 H N 0.920 119.967 119.070 -0.039 0.000 2.357 94 H HA -0.234 4.335 4.556 0.021 0.000 0.296 94 H C 2.364 177.647 175.328 -0.075 0.000 1.108 94 H CA 2.331 58.375 56.048 -0.006 0.000 1.273 94 H CB -0.060 29.685 29.762 -0.029 0.000 1.367 94 H HN 0.342 nan 8.280 nan 0.000 0.498 95 Q N -1.020 118.723 119.800 -0.096 0.000 2.030 95 Q HA -0.218 4.134 4.340 0.020 0.000 0.204 95 Q C 1.921 177.734 176.000 -0.311 0.000 0.986 95 Q CA 2.076 57.729 55.803 -0.250 0.000 0.843 95 Q CB -0.161 28.353 28.738 -0.372 0.000 0.904 95 Q HN 0.593 nan 8.270 nan 0.000 0.420 96 Y N -0.081 120.137 120.300 -0.137 0.000 2.200 96 Y HA -0.232 4.329 4.550 0.019 0.000 0.290 96 Y C 2.488 178.225 175.900 -0.272 0.000 1.137 96 Y CA 1.545 59.541 58.100 -0.174 0.000 1.163 96 Y CB -0.484 37.896 38.460 -0.132 0.000 0.988 96 Y HN 0.150 nan 8.280 nan 0.000 0.518 97 R N 1.011 121.421 120.500 -0.151 0.000 2.119 97 R HA -0.189 4.163 4.340 0.020 0.000 0.246 97 R C 1.747 177.832 176.300 -0.357 0.000 1.146 97 R CA 2.099 57.994 56.100 -0.342 0.000 0.962 97 R CB -0.431 29.559 30.300 -0.516 0.000 0.863 97 R HN 0.258 nan 8.270 nan 0.000 0.442 98 E N 0.330 120.315 120.200 -0.358 0.000 2.076 98 E HA -0.207 4.155 4.350 0.020 0.000 0.190 98 E C 1.918 178.389 176.600 -0.216 0.000 0.979 98 E CA 1.307 57.528 56.400 -0.299 0.000 0.807 98 E CB -0.342 29.168 29.700 -0.317 0.000 0.761 98 E HN 0.655 nan 8.360 nan 0.000 0.454 99 Q N 0.693 120.375 119.800 -0.196 0.000 2.181 99 Q HA -0.151 4.202 4.340 0.020 0.000 0.205 99 Q C 2.121 178.010 176.000 -0.184 0.000 0.980 99 Q CA 1.103 56.816 55.803 -0.149 0.000 0.862 99 Q CB -0.046 28.626 28.738 -0.110 0.000 0.905 99 Q HN 0.254 nan 8.270 nan 0.000 0.429 100 I N 0.302 120.705 120.570 -0.279 0.000 2.162 100 I HA -0.224 3.958 4.170 0.020 0.000 0.238 100 I C 2.512 178.458 176.117 -0.285 0.000 1.076 100 I CA 1.197 62.244 61.300 -0.421 0.000 1.353 100 I CB -0.331 37.252 38.000 -0.695 0.000 1.063 100 I HN 0.185 nan 8.210 nan 0.000 0.408 101 K N 0.953 121.201 120.400 -0.254 0.000 2.228 101 K HA -0.265 4.067 4.320 0.020 0.000 0.205 101 K C 2.235 178.764 176.600 -0.117 0.000 1.045 101 K CA 1.519 57.704 56.287 -0.171 0.000 0.931 101 K CB -0.040 32.355 32.500 -0.175 0.000 0.727 101 K HN 0.147 nan 8.250 nan 0.000 0.458 102 R N 0.208 120.637 120.500 -0.119 0.000 2.052 102 R HA -0.047 4.306 4.340 0.020 0.000 0.224 102 R C 1.484 177.754 176.300 -0.051 0.000 1.165 102 R CA 1.422 57.477 56.100 -0.075 0.000 0.939 102 R CB -0.108 30.149 30.300 -0.072 0.000 0.834 102 R HN 0.196 nan 8.270 nan 0.000 0.435 103 V N -0.153 119.730 119.914 -0.051 0.000 3.366 103 V HA 0.132 4.265 4.120 0.020 0.000 0.325 103 V C -0.095 175.999 176.094 -0.001 0.000 1.168 103 V CA 0.933 63.226 62.300 -0.011 0.000 1.348 103 V CB -0.779 31.053 31.823 0.015 0.000 1.069 103 V HN 0.308 nan 8.190 nan 0.000 0.416 104 K N -0.294 120.097 120.400 -0.015 0.000 3.118 104 K HA 0.120 4.452 4.320 0.020 0.000 0.157 104 K C -0.315 176.280 176.600 -0.010 0.000 1.043 104 K CA -0.296 55.991 56.287 0.000 0.000 1.073 104 K CB 0.178 32.684 32.500 0.011 0.000 0.685 104 K HN 0.366 nan 8.250 nan 0.000 0.390 105 D N 2.564 122.958 120.400 -0.011 0.000 2.989 105 D HA -0.188 4.464 4.640 0.020 0.000 0.205 105 D C -0.579 175.717 176.300 -0.007 0.000 1.255 105 D CA 1.436 55.431 54.000 -0.009 0.000 0.618 105 D CB -0.251 40.549 40.800 -0.000 0.000 0.962 105 D HN 0.159 nan 8.370 nan 0.000 0.392 106 S N -0.160 115.530 115.700 -0.016 0.000 2.543 106 S HA 0.152 4.635 4.470 0.020 0.000 0.271 106 S C 0.360 174.951 174.600 -0.015 0.000 1.148 106 S CA -0.835 57.361 58.200 -0.008 0.000 0.914 106 S CB 1.906 65.100 63.200 -0.009 0.000 1.096 106 S HN -0.018 nan 8.310 nan 0.000 0.471 107 D N 1.697 122.099 120.400 0.003 0.000 2.323 107 D HA 0.055 4.708 4.640 0.020 0.000 0.209 107 D C -0.169 176.137 176.300 0.010 0.000 0.973 107 D CA 0.898 54.899 54.000 0.001 0.000 0.874 107 D CB 0.216 41.026 40.800 0.016 0.000 0.930 107 D HN 0.791 nan 8.370 nan 0.000 0.521 108 D N 0.331 120.751 120.400 0.034 0.000 2.542 108 D HA 0.210 4.862 4.640 0.020 0.000 0.252 108 D C -0.612 175.732 176.300 0.072 0.000 1.222 108 D CA -0.570 53.468 54.000 0.064 0.000 0.895 108 D CB 1.779 42.642 40.800 0.104 0.000 1.207 108 D HN -0.292 nan 8.370 nan 0.000 0.558 109 V N 2.520 122.456 119.914 0.037 0.000 2.604 109 V HA 0.399 4.531 4.120 0.020 0.000 0.305 109 V C -2.271 173.866 176.094 0.072 0.000 1.043 109 V CA -1.884 60.426 62.300 0.017 0.000 0.888 109 V CB 1.962 33.801 31.823 0.027 0.000 0.995 109 V HN 0.434 nan 8.190 nan 0.000 0.429 110 P HA 0.167 nan 4.420 nan 0.000 0.260 110 P C -0.541 176.822 177.300 0.105 0.000 1.172 110 P CA 0.571 63.722 63.100 0.085 0.000 0.760 110 P CB 0.153 31.872 31.700 0.030 0.000 0.773 111 M N 2.401 122.050 119.600 0.080 0.000 2.660 111 M HA 0.425 4.917 4.480 0.020 0.000 0.281 111 M C -2.300 174.032 176.300 0.053 0.000 1.131 111 M CA -0.738 54.611 55.300 0.083 0.000 0.858 111 M CB 1.655 34.303 32.600 0.080 0.000 1.732 111 M HN -0.039 nan 8.290 nan 0.000 0.516 112 V N 3.421 123.358 119.914 0.038 0.000 2.638 112 V HA 0.523 4.655 4.120 0.020 0.000 0.306 112 V C -1.076 175.065 176.094 0.078 0.000 1.052 112 V CA -0.777 61.550 62.300 0.044 0.000 0.885 112 V CB 1.965 33.776 31.823 -0.020 0.000 0.999 112 V HN 0.801 nan 8.190 nan 0.000 0.424 113 L N 6.052 127.385 121.223 0.183 0.000 2.331 113 L HA 0.616 4.969 4.340 0.020 0.000 0.278 113 L C -0.429 176.620 176.870 0.298 0.000 1.106 113 L CA 0.476 55.503 54.840 0.312 0.000 0.824 113 L CB 1.331 43.672 42.059 0.470 0.000 1.142 113 L HN 0.465 nan 8.230 nan 0.000 0.443 114 V N 4.512 124.551 119.914 0.207 0.000 2.531 114 V HA 0.595 4.727 4.120 0.020 0.000 0.301 114 V C 0.429 176.367 176.094 -0.260 0.000 1.034 114 V CA -0.507 61.773 62.300 -0.034 0.000 0.865 114 V CB 1.558 33.289 31.823 -0.153 0.000 0.995 114 V HN 0.883 nan 8.190 nan 0.000 0.424 115 G N 2.930 111.490 108.800 -0.400 0.000 2.504 115 G HA2 0.386 4.358 3.960 0.020 0.000 0.326 115 G HA3 0.386 4.358 3.960 0.020 0.000 0.326 115 G C -0.345 174.260 174.900 -0.492 0.000 1.073 115 G CA -0.320 44.251 45.100 -0.883 0.000 1.030 115 G HN 0.624 nan 8.290 nan 0.000 0.448 116 N N 1.308 119.742 118.700 -0.443 0.000 2.434 116 N HA 0.269 5.021 4.740 0.020 0.000 0.266 116 N C 0.723 176.129 175.510 -0.173 0.000 1.223 116 N CA -0.423 52.481 53.050 -0.243 0.000 0.972 116 N CB 0.447 38.830 38.487 -0.172 0.000 1.207 116 N HN 0.488 nan 8.380 nan 0.000 0.525 117 K N -0.540 119.781 120.400 -0.132 0.000 3.192 117 K HA -0.179 4.153 4.320 0.020 0.000 0.278 117 K C 0.591 177.134 176.600 -0.094 0.000 1.164 117 K CA 0.757 56.984 56.287 -0.101 0.000 0.816 117 K CB -2.617 29.852 32.500 -0.052 0.000 1.256 117 K HN 0.686 nan 8.250 nan 0.000 0.497 118 C N -0.566 118.667 119.300 -0.112 0.000 2.525 118 C HA 0.002 4.474 4.460 0.020 0.000 0.279 118 C C 1.672 176.615 174.990 -0.078 0.000 1.437 118 C CA 0.450 59.416 59.018 -0.088 0.000 1.704 118 C CB -0.728 26.953 27.740 -0.098 0.000 1.672 118 C HN 0.545 nan 8.230 nan 0.000 0.582 119 D N 0.506 120.851 120.400 -0.091 0.000 2.350 119 D HA 0.067 4.719 4.640 0.020 0.000 0.213 119 D C 0.750 177.016 176.300 -0.057 0.000 1.031 119 D CA 0.114 54.063 54.000 -0.085 0.000 0.861 119 D CB 0.045 40.772 40.800 -0.123 0.000 0.926 119 D HN 0.546 nan 8.370 nan 0.000 0.520 120 L N 0.069 121.265 121.223 -0.044 0.000 2.431 120 L HA 0.495 4.847 4.340 0.020 0.000 0.260 120 L C 1.286 178.146 176.870 -0.016 0.000 1.098 120 L CA -0.554 54.272 54.840 -0.023 0.000 0.800 120 L CB 1.367 43.419 42.059 -0.012 0.000 1.210 120 L HN -0.114 nan 8.230 nan 0.000 0.465 121 A N 0.418 123.233 122.820 -0.008 0.000 2.288 121 A HA 0.387 4.719 4.320 0.020 0.000 0.216 121 A C 1.080 178.663 177.584 -0.001 0.000 1.199 121 A CA 0.434 52.467 52.037 -0.006 0.000 0.891 121 A CB 0.097 19.094 19.000 -0.005 0.000 0.923 121 A HN 0.655 nan 8.150 nan 0.000 0.500 122 A N 1.040 123.862 122.820 0.003 0.000 3.037 122 A HA 0.433 4.765 4.320 0.020 0.000 0.272 122 A C 0.482 178.072 177.584 0.010 0.000 1.723 122 A CA -0.310 51.731 52.037 0.007 0.000 1.413 122 A CB -0.704 18.303 19.000 0.012 0.000 1.112 122 A HN 0.403 nan 8.150 nan 0.000 0.606 123 R N 1.282 121.785 120.500 0.005 0.000 2.265 123 R HA 0.364 4.716 4.340 0.020 0.000 0.319 123 R C 0.546 176.846 176.300 -0.000 0.000 1.006 123 R CA 0.499 56.604 56.100 0.007 0.000 0.880 123 R CB 0.733 31.035 30.300 0.003 0.000 1.077 123 R HN 0.478 nan 8.270 nan 0.000 0.454 124 T N -0.448 114.107 114.554 0.002 0.000 3.040 124 T HA 0.198 4.561 4.350 0.020 0.000 0.266 124 T C -0.018 174.644 174.700 -0.064 0.000 1.005 124 T CA -0.206 61.884 62.100 -0.017 0.000 0.906 124 T CB 0.470 69.340 68.868 0.003 0.000 1.082 124 T HN 0.197 nan 8.240 nan 0.000 0.531 125 V N 3.002 122.870 119.914 -0.076 0.000 2.409 125 V HA 0.381 4.513 4.120 0.020 0.000 0.290 125 V C -0.238 175.762 176.094 -0.157 0.000 1.017 125 V CA -1.188 60.981 62.300 -0.218 0.000 0.841 125 V CB 1.573 33.215 31.823 -0.301 0.000 1.003 125 V HN 0.358 nan 8.190 nan 0.000 0.426 126 E N 2.273 122.365 120.200 -0.181 0.000 2.422 126 E HA 0.162 4.524 4.350 0.020 0.000 0.260 126 E C 0.881 177.419 176.600 -0.102 0.000 1.108 126 E CA -0.105 56.231 56.400 -0.106 0.000 0.943 126 E CB 0.979 30.619 29.700 -0.100 0.000 0.961 126 E HN 0.546 nan 8.360 nan 0.000 0.443 127 S N 1.266 116.959 115.700 -0.011 0.000 2.387 127 S HA -0.131 4.351 4.470 0.020 0.000 0.226 127 S C 1.736 176.309 174.600 -0.045 0.000 1.026 127 S CA 0.909 59.142 58.200 0.055 0.000 0.972 127 S CB -0.066 63.228 63.200 0.157 0.000 0.814 127 S HN 0.372 nan 8.310 nan 0.000 0.477 128 R N 1.770 122.246 120.500 -0.040 0.000 2.139 128 R HA -0.063 4.289 4.340 0.020 0.000 0.243 128 R C 2.193 178.437 176.300 -0.092 0.000 1.145 128 R CA 1.523 57.593 56.100 -0.049 0.000 0.976 128 R CB -0.434 29.843 30.300 -0.039 0.000 0.866 128 R HN 0.480 nan 8.270 nan 0.000 0.449 129 Q N -1.306 118.405 119.800 -0.148 0.000 2.049 129 Q HA -0.027 4.325 4.340 0.020 0.000 0.198 129 Q C 2.067 177.989 176.000 -0.129 0.000 0.971 129 Q CA 1.540 57.234 55.803 -0.181 0.000 0.833 129 Q CB -0.135 28.378 28.738 -0.375 0.000 0.896 129 Q HN 0.458 nan 8.270 nan 0.000 0.434 130 A N 0.647 123.301 122.820 -0.277 0.000 1.930 130 A HA -0.233 4.099 4.320 0.020 0.000 0.217 130 A C 1.936 179.296 177.584 -0.374 0.000 1.175 130 A CA 1.333 53.190 52.037 -0.301 0.000 0.627 130 A CB -0.436 18.076 19.000 -0.813 0.000 0.815 130 A HN 0.308 nan 8.150 nan 0.000 0.443 131 Q N -0.171 119.431 119.800 -0.329 0.000 2.030 131 Q HA -0.215 4.137 4.340 0.020 0.000 0.204 131 Q C 1.644 177.596 176.000 -0.079 0.000 0.986 131 Q CA 1.882 57.611 55.803 -0.124 0.000 0.843 131 Q CB -0.212 28.514 28.738 -0.019 0.000 0.904 131 Q HN 0.604 nan 8.270 nan 0.000 0.420 132 D N 0.243 120.595 120.400 -0.080 0.000 2.116 132 D HA -0.194 4.458 4.640 0.020 0.000 0.193 132 D C 1.775 177.994 176.300 -0.135 0.000 0.998 132 D CA 0.922 54.873 54.000 -0.081 0.000 0.836 132 D CB -0.309 40.449 40.800 -0.070 0.000 0.951 132 D HN 0.131 nan 8.370 nan 0.000 0.449 133 L N 0.572 121.698 121.223 -0.161 0.000 2.083 133 L HA -0.087 4.265 4.340 0.020 0.000 0.209 133 L C 2.076 178.713 176.870 -0.389 0.000 1.083 133 L CA 1.688 56.322 54.840 -0.343 0.000 0.752 133 L CB -0.599 41.286 42.059 -0.289 0.000 0.899 133 L HN -0.011 nan 8.230 nan 0.000 0.433 134 A N -0.547 122.205 122.820 -0.112 0.000 1.898 134 A HA -0.187 4.146 4.320 0.020 0.000 0.216 134 A C 2.425 180.040 177.584 0.053 0.000 1.181 134 A CA 1.601 53.679 52.037 0.068 0.000 0.620 134 A CB -0.485 18.595 19.000 0.134 0.000 0.819 134 A HN 0.469 nan 8.150 nan 0.000 0.442 135 R N 0.177 120.673 120.500 -0.008 0.000 2.081 135 R HA -0.115 4.237 4.340 0.020 0.000 0.235 135 R C 2.534 178.825 176.300 -0.016 0.000 1.131 135 R CA 1.644 57.746 56.100 0.003 0.000 0.960 135 R CB -0.392 29.901 30.300 -0.012 0.000 0.856 135 R HN 0.691 nan 8.270 nan 0.000 0.436 136 S N -0.384 115.248 115.700 -0.113 0.000 2.507 136 S HA -0.113 4.369 4.470 0.020 0.000 0.235 136 S C 1.300 175.898 174.600 -0.004 0.000 0.988 136 S CA 0.782 58.907 58.200 -0.125 0.000 0.944 136 S CB -0.115 62.927 63.200 -0.264 0.000 0.762 136 S HN 0.288 nan 8.310 nan 0.000 0.526 137 Y N 0.940 121.252 120.300 0.020 0.000 2.500 137 Y HA 0.444 5.006 4.550 0.021 0.000 0.284 137 Y C 2.289 178.206 175.900 0.028 0.000 1.118 137 Y CA -0.455 57.658 58.100 0.022 0.000 1.241 137 Y CB -0.531 37.942 38.460 0.022 0.000 1.171 137 Y HN 0.386 nan 8.280 nan 0.000 0.540 138 G N 0.815 109.732 108.800 0.195 0.000 2.176 138 G HA2 -0.228 3.744 3.960 0.020 0.000 0.232 138 G HA3 -0.228 3.744 3.960 0.020 0.000 0.232 138 G C 0.251 175.224 174.900 0.122 0.000 0.986 138 G CA 0.141 45.316 45.100 0.125 0.000 0.643 138 G HN 0.397 nan 8.290 nan 0.000 0.522 139 I N -1.480 119.187 120.570 0.161 0.000 2.676 139 I HA 0.818 5.001 4.170 0.020 0.000 0.309 139 I C -2.295 173.913 176.117 0.151 0.000 0.990 139 I CA -3.012 58.371 61.300 0.140 0.000 1.168 139 I CB 1.388 39.472 38.000 0.140 0.000 1.343 139 I HN -0.136 nan 8.210 nan 0.000 0.482 140 P HA 0.197 nan 4.420 nan 0.000 0.276 140 P C -1.678 175.747 177.300 0.210 0.000 1.244 140 P CA 0.074 63.255 63.100 0.134 0.000 0.801 140 P CB 0.300 32.045 31.700 0.075 0.000 1.006 141 Y N 2.269 122.612 120.300 0.072 0.000 2.376 141 Y HA 0.668 5.230 4.550 0.019 0.000 0.340 141 Y C -1.209 174.720 175.900 0.048 0.000 0.965 141 Y CA -0.962 57.191 58.100 0.089 0.000 1.078 141 Y CB 0.887 39.420 38.460 0.122 0.000 1.193 141 Y HN 0.218 nan 8.280 nan 0.000 0.452 142 I N 5.414 125.608 120.570 -0.627 0.000 2.686 142 I HA 0.327 4.510 4.170 0.020 0.000 0.295 142 I C -1.040 174.650 176.117 -0.711 0.000 1.114 142 I CA -0.945 59.999 61.300 -0.593 0.000 1.038 142 I CB 2.504 40.338 38.000 -0.277 0.000 1.238 142 I HN 0.536 nan 8.210 nan 0.000 0.420 143 E N 3.778 123.647 120.200 -0.552 0.000 2.175 143 E HA 0.523 4.885 4.350 0.020 0.000 0.278 143 E C -0.768 175.682 176.600 -0.249 0.000 0.969 143 E CA -0.485 55.687 56.400 -0.379 0.000 0.796 143 E CB 2.328 31.873 29.700 -0.258 0.000 1.104 143 E HN 0.673 nan 8.360 nan 0.000 0.395 144 T N -1.041 113.379 114.554 -0.223 0.000 2.896 144 T HA 0.481 4.843 4.350 0.020 0.000 0.297 144 T C -0.579 174.023 174.700 -0.162 0.000 1.108 144 T CA -0.915 61.080 62.100 -0.175 0.000 1.004 144 T CB 1.832 70.600 68.868 -0.166 0.000 1.159 144 T HN 0.208 nan 8.240 nan 0.000 0.499 145 S N 0.243 115.852 115.700 -0.153 0.000 2.745 145 S HA 0.576 5.059 4.470 0.020 0.000 0.283 145 S C 1.127 175.601 174.600 -0.210 0.000 1.170 145 S CA -0.196 57.894 58.200 -0.184 0.000 1.119 145 S CB 0.281 63.370 63.200 -0.186 0.000 1.035 145 S HN 1.163 nan 8.310 nan 0.000 0.483 146 A N 4.513 127.211 122.820 -0.203 0.000 2.225 146 A HA 0.003 4.335 4.320 0.020 0.000 0.215 146 A C 1.910 179.249 177.584 -0.408 0.000 1.164 146 A CA 1.418 53.355 52.037 -0.168 0.000 0.710 146 A CB -0.268 18.721 19.000 -0.018 0.000 0.780 146 A HN 0.798 nan 8.150 nan 0.000 0.473 147 K N -0.297 119.640 120.400 -0.771 0.000 2.056 147 K HA -0.072 4.260 4.320 0.020 0.000 0.205 147 K C 1.792 178.105 176.600 -0.479 0.000 1.035 147 K CA 1.561 57.105 56.287 -1.237 0.000 0.955 147 K CB -0.238 31.481 32.500 -1.302 0.000 0.769 147 K HN 0.413 nan 8.250 nan 0.000 0.447 148 T N -1.209 113.155 114.554 -0.317 0.000 3.252 148 T HA 0.103 4.465 4.350 0.020 0.000 0.250 148 T C 0.795 175.421 174.700 -0.123 0.000 1.123 148 T CA 0.195 62.195 62.100 -0.168 0.000 1.006 148 T CB -0.143 68.645 68.868 -0.133 0.000 0.992 148 T HN 0.448 nan 8.240 nan 0.000 0.547 149 R N -0.095 120.323 120.500 -0.137 0.000 4.024 149 R HA -0.243 4.109 4.340 0.020 0.000 0.372 149 R C 0.240 176.491 176.300 -0.082 0.000 1.192 149 R CA 1.157 57.205 56.100 -0.087 0.000 1.183 149 R CB -1.757 28.515 30.300 -0.046 0.000 1.672 149 R HN 0.777 nan 8.270 nan 0.000 0.571 150 Q N -0.355 119.388 119.800 -0.096 0.000 2.286 150 Q HA 0.166 4.518 4.340 0.020 0.000 0.290 150 Q C 1.224 177.168 176.000 -0.094 0.000 1.049 150 Q CA 1.417 57.168 55.803 -0.086 0.000 0.923 150 Q CB 0.349 29.034 28.738 -0.088 0.000 1.183 150 Q HN 0.415 nan 8.270 nan 0.000 0.383 151 G N 2.394 111.143 108.800 -0.085 0.000 2.270 151 G HA2 -0.351 3.621 3.960 0.020 0.000 0.268 151 G HA3 -0.351 3.621 3.960 0.020 0.000 0.268 151 G C 0.749 175.593 174.900 -0.093 0.000 0.982 151 G CA 0.487 45.529 45.100 -0.097 0.000 0.628 151 G HN 0.596 nan 8.290 nan 0.000 0.544 152 V N 0.259 120.130 119.914 -0.071 0.000 2.546 152 V HA -0.214 3.918 4.120 0.020 0.000 0.254 152 V C 2.516 178.611 176.094 0.000 0.000 1.076 152 V CA 2.904 65.197 62.300 -0.012 0.000 1.087 152 V CB -0.347 31.471 31.823 -0.008 0.000 0.674 152 V HN 0.674 nan 8.190 nan 0.000 0.470 153 E N -0.455 119.667 120.200 -0.129 0.000 2.075 153 E HA -0.137 4.225 4.350 0.020 0.000 0.190 153 E C 1.981 178.394 176.600 -0.312 0.000 0.969 153 E CA 0.991 57.181 56.400 -0.349 0.000 0.815 153 E CB -0.120 29.365 29.700 -0.359 0.000 0.776 153 E HN 0.598 nan 8.360 nan 0.000 0.457 154 D N 1.205 121.525 120.400 -0.133 0.000 2.133 154 D HA -0.220 4.432 4.640 0.020 0.000 0.192 154 D C 1.808 178.074 176.300 -0.057 0.000 1.001 154 D CA 1.530 55.499 54.000 -0.051 0.000 0.844 154 D CB -0.429 40.341 40.800 -0.049 0.000 0.944 154 D HN 0.182 nan 8.370 nan 0.000 0.447 155 A N 0.262 123.017 122.820 -0.109 0.000 1.849 155 A HA -0.225 4.107 4.320 0.020 0.000 0.217 155 A C 2.190 179.664 177.584 -0.183 0.000 1.202 155 A CA 1.565 53.495 52.037 -0.179 0.000 0.629 155 A CB -1.277 17.559 19.000 -0.273 0.000 0.834 155 A HN 0.225 nan 8.150 nan 0.000 0.447 156 F N -1.886 117.978 119.950 -0.145 0.000 2.171 156 F HA -0.157 4.382 4.527 0.020 0.000 0.300 156 F C 2.282 178.125 175.800 0.073 0.000 1.090 156 F CA 1.427 59.377 58.000 -0.083 0.000 1.293 156 F CB -0.424 38.491 39.000 -0.142 0.000 1.013 156 F HN 0.273 nan 8.300 nan 0.000 0.486 157 Y N -0.253 120.136 120.300 0.148 0.000 2.373 157 Y HA -0.103 4.459 4.550 0.020 0.000 0.293 157 Y C 2.587 178.495 175.900 0.014 0.000 1.129 157 Y CA 0.793 58.935 58.100 0.070 0.000 1.226 157 Y CB -1.757 36.737 38.460 0.057 0.000 1.000 157 Y HN -0.007 nan 8.280 nan 0.000 0.549 158 T N 0.572 115.216 114.554 0.150 0.000 2.812 158 T HA -0.133 4.229 4.350 0.020 0.000 0.264 158 T C 2.068 176.782 174.700 0.024 0.000 1.042 158 T CA 1.033 63.170 62.100 0.062 0.000 1.140 158 T CB -0.589 68.291 68.868 0.020 0.000 0.870 158 T HN 0.181 nan 8.240 nan 0.000 0.445 159 L N 1.408 122.633 121.223 0.003 0.000 2.127 159 L HA -0.033 4.319 4.340 0.020 0.000 0.211 159 L C 2.309 179.138 176.870 -0.069 0.000 1.089 159 L CA 1.431 56.251 54.840 -0.035 0.000 0.757 159 L CB -0.681 41.337 42.059 -0.069 0.000 0.899 159 L HN 0.059 nan 8.230 nan 0.000 0.434 160 V N 0.004 119.886 119.914 -0.055 0.000 2.307 160 V HA -0.235 3.897 4.120 0.020 0.000 0.245 160 V C 2.688 178.651 176.094 -0.219 0.000 1.045 160 V CA 1.971 64.133 62.300 -0.229 0.000 1.024 160 V CB -0.576 31.167 31.823 -0.133 0.000 0.651 160 V HN 0.468 nan 8.190 nan 0.000 0.449 161 R N -0.182 120.271 120.500 -0.079 0.000 2.127 161 R HA -0.152 4.200 4.340 0.020 0.000 0.238 161 R C 2.160 178.434 176.300 -0.043 0.000 1.134 161 R CA 1.181 57.253 56.100 -0.047 0.000 0.975 161 R CB -0.315 29.983 30.300 -0.003 0.000 0.865 161 R HN 0.536 nan 8.270 nan 0.000 0.447 162 E N 0.791 120.969 120.200 -0.038 0.000 2.107 162 E HA -0.090 4.272 4.350 0.020 0.000 0.191 162 E C 2.020 178.627 176.600 0.012 0.000 0.982 162 E CA 0.861 57.258 56.400 -0.004 0.000 0.809 162 E CB 0.010 29.717 29.700 0.012 0.000 0.756 162 E HN 0.407 nan 8.360 nan 0.000 0.459 163 I N 0.426 120.956 120.570 -0.067 0.000 2.676 163 I HA -0.150 4.032 4.170 0.020 0.000 0.259 163 I C 2.200 178.313 176.117 -0.006 0.000 1.194 163 I CA 0.561 61.828 61.300 -0.054 0.000 1.473 163 I CB -0.139 37.716 38.000 -0.241 0.000 1.096 163 I HN -0.081 nan 8.210 nan 0.000 0.443 164 R N 0.614 121.082 120.500 -0.054 0.000 2.280 164 R HA -0.056 4.296 4.340 0.020 0.000 0.207 164 R C 1.393 177.707 176.300 0.025 0.000 1.043 164 R CA 0.508 56.618 56.100 0.018 0.000 1.006 164 R CB 0.018 30.326 30.300 0.013 0.000 0.885 164 R HN 0.374 nan 8.270 nan 0.000 0.467 165 Q N -0.166 119.634 119.800 0.000 0.000 2.322 165 Q HA 0.069 4.422 4.340 0.020 0.000 0.203 165 Q C 0.011 175.901 176.000 -0.183 0.000 0.923 165 Q CA 0.629 56.387 55.803 -0.075 0.000 0.949 165 Q CB 0.305 28.984 28.738 -0.100 0.000 1.039 165 Q HN 0.384 nan 8.270 nan 0.000 0.496 166 H N 0.000 119.077 119.070 0.012 0.000 2.539 166 H HA 0.000 4.563 4.556 0.011 0.000 0.296 166 H CA 0.000 56.060 56.048 0.020 0.000 1.023 166 H CB 0.000 29.773 29.762 0.018 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496