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 1r4a_1_A DATA FIRST_RESID 16 DATA SEQUENCE REMRILILGL DGAGKTTILY RLQVGEVVTT IPTIGFNVET VTYKNLKFQV DATA SEQUENCE WDLGGQTSIR PYWRCYYSNT DAVIYVVDSC DRDRIGISKS ELVAMLEEEE DATA SEQUENCE LRKAILVVFA NKQDMEQAMT PSEMANALGL PALKDRKWQI FKTSATKGTG DATA SEQUENCE LDEAMEWLVE TLKSR 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.213 176.300 -0.144 0.000 0.893 16 R CA 0.000 56.052 56.100 -0.079 0.000 0.921 16 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 17 E N 5.604 125.728 120.200 -0.126 0.000 2.014 17 E HA 0.269 4.619 4.350 0.000 0.000 0.275 17 E C -0.001 176.534 176.600 -0.109 0.000 0.997 17 E CA -0.387 55.906 56.400 -0.179 0.000 0.804 17 E CB 0.806 30.442 29.700 -0.107 0.000 1.090 17 E HN 0.409 nan 8.360 nan 0.000 0.401 18 M N 2.317 121.823 119.600 -0.158 0.000 2.250 18 M HA 0.300 4.781 4.480 0.000 0.000 0.344 18 M C 0.613 177.050 176.300 0.229 0.000 1.150 18 M CA -0.272 55.080 55.300 0.087 0.000 1.147 18 M CB 0.278 33.042 32.600 0.273 0.000 1.498 18 M HN 0.246 nan 8.290 nan 0.000 0.461 19 R N 1.667 122.296 120.500 0.216 0.000 2.437 19 R HA 0.846 5.186 4.340 0.000 0.000 0.310 19 R C -1.427 174.997 176.300 0.207 0.000 0.955 19 R CA -0.551 55.704 56.100 0.257 0.000 0.851 19 R CB 1.048 31.502 30.300 0.257 0.000 1.161 19 R HN 0.689 nan 8.270 nan 0.000 0.446 20 I N 4.105 124.802 120.570 0.212 0.000 2.493 20 I HA 0.342 4.512 4.170 0.000 0.000 0.298 20 I C -0.351 175.819 176.117 0.089 0.000 0.998 20 I CA -1.235 60.118 61.300 0.088 0.000 1.137 20 I CB 1.980 39.975 38.000 -0.007 0.000 1.310 20 I HN 0.454 nan 8.210 nan 0.000 0.445 21 L N 6.548 127.762 121.223 -0.016 0.000 2.313 21 L HA 0.544 4.884 4.340 0.000 0.000 0.283 21 L C -0.519 176.270 176.870 -0.136 0.000 1.013 21 L CA -0.578 54.227 54.840 -0.058 0.000 0.816 21 L CB 1.586 43.566 42.059 -0.132 0.000 1.236 21 L HN 0.440 nan 8.230 nan 0.000 0.419 22 I N 4.943 125.427 120.570 -0.143 0.000 2.297 22 I HA 0.367 4.537 4.170 0.000 0.000 0.291 22 I C -0.193 175.764 176.117 -0.267 0.000 1.033 22 I CA -0.107 61.068 61.300 -0.207 0.000 1.253 22 I CB 0.848 38.738 38.000 -0.183 0.000 1.396 22 I HN 0.427 nan 8.210 nan 0.000 0.476 23 L N 5.443 126.484 121.223 -0.303 0.000 2.279 23 L HA 0.994 5.334 4.340 0.000 0.000 0.262 23 L C 0.202 176.834 176.870 -0.398 0.000 1.019 23 L CA -0.814 53.735 54.840 -0.485 0.000 0.823 23 L CB 2.141 43.812 42.059 -0.647 0.000 1.358 23 L HN 0.735 nan 8.230 nan 0.000 0.432 24 G N 0.069 108.648 108.800 -0.368 0.000 2.333 24 G HA2 0.129 4.089 3.960 0.000 0.000 0.330 24 G HA3 0.129 4.089 3.960 0.000 0.000 0.330 24 G C -1.284 173.708 174.900 0.154 0.000 1.465 24 G CA -1.132 43.783 45.100 -0.308 0.000 0.996 24 G HN 0.443 nan 8.290 nan 0.000 0.655 25 L N 0.845 122.124 121.223 0.094 0.000 2.472 25 L HA 0.188 4.528 4.340 0.000 0.000 0.273 25 L C 0.950 177.873 176.870 0.088 0.000 1.254 25 L CA -0.200 54.714 54.840 0.124 0.000 0.823 25 L CB 0.145 42.236 42.059 0.052 0.000 1.096 25 L HN 0.802 nan 8.230 nan 0.000 0.521 26 D N 0.603 121.048 120.400 0.075 0.000 2.425 26 D HA 0.106 4.746 4.640 0.000 0.000 0.247 26 D C 0.887 177.208 176.300 0.036 0.000 1.147 26 D CA 0.439 54.475 54.000 0.060 0.000 0.879 26 D CB 1.170 41.997 40.800 0.044 0.000 1.179 26 D HN 0.781 nan 8.370 nan 0.000 0.456 27 G N 1.400 110.221 108.800 0.035 0.000 2.141 27 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 27 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 27 G C 0.915 175.824 174.900 0.015 0.000 0.982 27 G CA 0.598 45.712 45.100 0.024 0.000 0.662 27 G HN 0.890 nan 8.290 nan 0.000 0.527 28 A N -0.579 122.244 122.820 0.005 0.000 1.930 28 A HA 0.539 4.859 4.320 0.000 0.000 0.215 28 A C 2.532 180.117 177.584 0.003 0.000 1.176 28 A CA 2.418 54.448 52.037 -0.012 0.000 0.632 28 A CB -0.243 18.723 19.000 -0.057 0.000 0.819 28 A HN 2.417 nan 8.150 nan 0.000 0.445 29 G N -1.432 107.374 108.800 0.010 0.000 2.200 29 G HA2 -0.140 3.820 3.960 0.000 0.000 0.145 29 G HA3 -0.140 3.820 3.960 0.000 0.000 0.145 29 G C 0.779 175.689 174.900 0.017 0.000 1.021 29 G CA 0.469 45.584 45.100 0.025 0.000 0.720 29 G HN 0.372 nan 8.290 nan 0.000 0.494 30 K N 0.120 120.516 120.400 -0.008 0.000 2.015 30 K HA -0.140 4.180 4.320 0.000 0.000 0.216 30 K C 2.535 179.126 176.600 -0.015 0.000 1.052 30 K CA 2.155 58.420 56.287 -0.038 0.000 0.937 30 K CB -0.447 32.027 32.500 -0.044 0.000 0.719 30 K HN 0.315 nan 8.250 nan 0.000 0.446 31 T N 0.918 115.491 114.554 0.031 0.000 2.652 31 T HA -0.145 4.206 4.350 0.000 0.000 0.267 31 T C 2.019 176.785 174.700 0.109 0.000 1.039 31 T CA 2.017 64.162 62.100 0.076 0.000 1.153 31 T CB -0.568 68.377 68.868 0.128 0.000 0.863 31 T HN 0.323 nan 8.240 nan 0.000 0.428 32 T N 2.333 116.947 114.554 0.101 0.000 2.699 32 T HA -0.056 4.295 4.350 0.000 0.000 0.268 32 T C 1.973 176.727 174.700 0.091 0.000 1.036 32 T CA 1.123 63.290 62.100 0.111 0.000 1.147 32 T CB -0.500 68.414 68.868 0.077 0.000 0.862 32 T HN 0.353 nan 8.240 nan 0.000 0.446 33 I N 0.544 121.144 120.570 0.051 0.000 2.315 33 I HA -0.119 4.051 4.170 0.000 0.000 0.248 33 I C 2.350 178.456 176.117 -0.017 0.000 1.117 33 I CA 0.685 62.010 61.300 0.043 0.000 1.404 33 I CB -0.424 37.606 38.000 0.049 0.000 1.071 33 I HN 0.173 nan 8.210 nan 0.000 0.419 34 L N 0.745 121.905 121.223 -0.106 0.000 1.989 34 L HA -0.262 4.079 4.340 0.000 0.000 0.211 34 L C 2.318 179.003 176.870 -0.309 0.000 1.071 34 L CA 2.148 56.832 54.840 -0.261 0.000 0.749 34 L CB -1.018 40.781 42.059 -0.434 0.000 0.890 34 L HN 0.178 nan 8.230 nan 0.000 0.431 35 Y N -1.044 119.266 120.300 0.016 0.000 2.439 35 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 35 Y C 2.663 178.578 175.900 0.025 0.000 1.130 35 Y CA 0.931 59.041 58.100 0.018 0.000 1.254 35 Y CB -0.229 38.239 38.460 0.014 0.000 1.000 35 Y HN 0.186 nan 8.280 nan 0.000 0.554 36 R N 0.927 121.499 120.500 0.121 0.000 2.120 36 R HA -0.040 4.301 4.340 0.000 0.000 0.234 36 R C -0.106 176.237 176.300 0.072 0.000 1.123 36 R CA 0.777 56.932 56.100 0.093 0.000 0.975 36 R CB -0.540 29.806 30.300 0.076 0.000 0.866 36 R HN 0.207 nan 8.270 nan 0.000 0.446 37 L N 1.400 122.649 121.223 0.043 0.000 2.305 37 L HA 0.223 4.563 4.340 0.000 0.000 0.281 37 L C 0.065 176.965 176.870 0.050 0.000 1.085 37 L CA -0.468 54.394 54.840 0.038 0.000 0.813 37 L CB 1.193 43.249 42.059 -0.005 0.000 1.157 37 L HN 0.280 nan 8.230 nan 0.000 0.436 38 Q N 2.046 121.892 119.800 0.077 0.000 2.464 38 Q HA -0.138 4.202 4.340 0.000 0.000 0.304 38 Q C -1.389 174.667 176.000 0.092 0.000 1.401 38 Q CA 0.604 56.457 55.803 0.083 0.000 0.806 38 Q CB -0.580 28.203 28.738 0.074 0.000 1.134 38 Q HN 0.482 nan 8.270 nan 0.000 0.411 39 V N -1.552 118.416 119.914 0.089 0.000 2.694 39 V HA 0.350 4.471 4.120 0.000 0.000 0.271 39 V C 1.189 177.330 176.094 0.079 0.000 1.837 39 V CA -0.372 61.983 62.300 0.092 0.000 0.848 39 V CB 0.377 32.283 31.823 0.138 0.000 1.369 39 V HN 0.404 nan 8.190 nan 0.000 0.403 40 G N 1.074 109.911 108.800 0.062 0.000 2.866 40 G HA2 0.259 4.219 3.960 0.000 0.000 0.207 40 G HA3 0.259 4.219 3.960 0.000 0.000 0.207 40 G C 0.252 175.187 174.900 0.058 0.000 1.402 40 G CA 1.933 47.063 45.100 0.050 0.000 0.830 40 G HN 1.118 nan 8.290 nan 0.000 0.644 41 E N -1.838 118.393 120.200 0.052 0.000 3.260 41 E HA 0.231 4.581 4.350 0.000 0.000 0.328 41 E C -2.186 174.434 176.600 0.034 0.000 1.112 41 E CA -0.373 56.061 56.400 0.057 0.000 0.898 41 E CB 0.887 30.619 29.700 0.053 0.000 1.191 41 E HN 0.337 nan 8.360 nan 0.000 0.480 42 V N 4.541 124.473 119.914 0.030 0.000 2.707 42 V HA 0.079 4.199 4.120 0.000 0.000 0.271 42 V C 0.607 176.705 176.094 0.006 0.000 1.013 42 V CA -0.580 61.724 62.300 0.005 0.000 0.908 42 V CB 1.675 33.485 31.823 -0.022 0.000 1.051 42 V HN 0.552 nan 8.190 nan 0.000 0.476 43 V N 2.125 122.051 119.914 0.021 0.000 3.442 43 V HA -0.069 4.051 4.120 0.000 0.000 0.278 43 V C 1.403 177.503 176.094 0.010 0.000 1.215 43 V CA 0.894 63.212 62.300 0.029 0.000 1.227 43 V CB -1.184 30.658 31.823 0.032 0.000 0.987 43 V HN 0.895 nan 8.190 nan 0.000 0.468 44 T N 1.882 116.427 114.554 -0.014 0.000 3.121 44 T HA 0.125 4.475 4.350 0.000 0.000 0.256 44 T C 0.414 175.099 174.700 -0.025 0.000 0.942 44 T CA 0.877 62.961 62.100 -0.028 0.000 1.158 44 T CB -0.229 68.607 68.868 -0.053 0.000 0.963 44 T HN 0.543 nan 8.240 nan 0.000 0.660 45 T N 3.423 117.977 114.554 0.001 0.000 2.909 45 T HA 0.740 5.090 4.350 0.000 0.000 0.299 45 T C -0.705 174.006 174.700 0.018 0.000 1.073 45 T CA -0.844 61.267 62.100 0.018 0.000 0.999 45 T CB 0.691 69.587 68.868 0.047 0.000 1.098 45 T HN 0.561 nan 8.240 nan 0.000 0.477 46 I N 1.022 121.606 120.570 0.023 0.000 3.042 46 I HA 0.788 4.958 4.170 0.000 0.000 0.310 46 I C -2.696 173.441 176.117 0.033 0.000 1.117 46 I CA -3.089 58.223 61.300 0.021 0.000 1.003 46 I CB 1.576 39.583 38.000 0.012 0.000 1.228 46 I HN 0.375 nan 8.210 nan 0.000 0.443 47 P HA 0.095 nan 4.420 nan 0.000 0.265 47 P C -0.771 176.558 177.300 0.050 0.000 1.187 47 P CA 0.160 63.286 63.100 0.043 0.000 0.766 47 P CB 0.293 32.015 31.700 0.036 0.000 0.820 48 T N 3.931 118.526 114.554 0.068 0.000 3.005 48 T HA 0.326 4.676 4.350 0.000 0.000 0.323 48 T C 0.695 175.449 174.700 0.091 0.000 1.131 48 T CA -0.227 61.919 62.100 0.078 0.000 0.977 48 T CB -0.528 68.402 68.868 0.103 0.000 1.055 48 T HN 0.262 nan 8.240 nan 0.000 0.562 49 I N 3.816 124.426 120.570 0.067 0.000 2.212 49 I HA 0.434 4.604 4.170 0.000 0.000 0.285 49 I C 1.290 177.457 176.117 0.083 0.000 1.116 49 I CA -0.024 61.323 61.300 0.078 0.000 1.644 49 I CB -0.709 37.324 38.000 0.054 0.000 1.485 49 I HN 0.875 nan 8.210 nan 0.000 0.728 50 G N 4.152 113.032 108.800 0.134 0.000 2.374 50 G HA2 0.097 4.058 3.960 0.000 0.000 0.067 50 G HA3 0.097 4.058 3.960 0.000 0.000 0.067 50 G C -1.040 174.026 174.900 0.277 0.000 1.023 50 G CA -0.238 44.960 45.100 0.164 0.000 1.131 50 G HN 0.336 nan 8.290 nan 0.000 0.436 51 F N -0.420 119.612 119.950 0.137 0.000 2.773 51 F HA 0.827 5.354 4.527 0.000 0.000 0.314 51 F C -1.644 174.210 175.800 0.090 0.000 1.160 51 F CA -1.517 56.556 58.000 0.121 0.000 0.920 51 F CB 1.122 40.223 39.000 0.169 0.000 1.323 51 F HN 0.435 nan 8.300 nan 0.000 0.457 52 N N 0.631 119.535 118.700 0.340 0.000 2.238 52 N HA 0.697 5.437 4.740 0.000 0.000 0.302 52 N C -1.841 173.761 175.510 0.154 0.000 1.072 52 N CA -0.564 52.592 53.050 0.176 0.000 0.792 52 N CB 2.793 41.355 38.487 0.124 0.000 1.425 52 N HN 0.566 nan 8.380 nan 0.000 0.478 53 V N 1.079 120.994 119.914 0.002 0.000 2.525 53 V HA 0.453 4.574 4.120 0.000 0.000 0.299 53 V C -0.497 175.487 176.094 -0.183 0.000 1.034 53 V CA -0.601 61.539 62.300 -0.267 0.000 0.863 53 V CB 1.916 33.356 31.823 -0.637 0.000 0.999 53 V HN 0.573 nan 8.190 nan 0.000 0.423 54 E N 1.281 121.371 120.200 -0.184 0.000 2.367 54 E HA 0.651 5.002 4.350 0.000 0.000 0.273 54 E C -0.826 175.733 176.600 -0.068 0.000 0.903 54 E CA -0.460 55.880 56.400 -0.101 0.000 0.764 54 E CB 2.292 31.920 29.700 -0.120 0.000 1.252 54 E HN 0.646 nan 8.360 nan 0.000 0.446 55 T N 1.389 115.933 114.554 -0.015 0.000 2.728 55 T HA 0.479 4.829 4.350 0.000 0.000 0.296 55 T C -0.654 174.082 174.700 0.060 0.000 0.940 55 T CA -0.433 61.683 62.100 0.027 0.000 1.013 55 T CB 0.380 69.263 68.868 0.025 0.000 0.912 55 T HN 0.132 nan 8.240 nan 0.000 0.484 56 V N 4.047 124.029 119.914 0.114 0.000 2.555 56 V HA 0.664 4.785 4.120 0.000 0.000 0.302 56 V C 0.453 176.696 176.094 0.249 0.000 1.038 56 V CA -0.972 61.414 62.300 0.143 0.000 0.887 56 V CB 2.024 33.905 31.823 0.096 0.000 0.991 56 V HN 1.018 nan 8.190 nan 0.000 0.434 57 T N 1.549 116.227 114.554 0.208 0.000 2.792 57 T HA 0.594 4.944 4.350 0.000 0.000 0.280 57 T C -0.346 174.521 174.700 0.279 0.000 0.990 57 T CA -0.318 61.921 62.100 0.232 0.000 0.960 57 T CB 1.488 70.429 68.868 0.122 0.000 0.939 57 T HN 0.517 nan 8.240 nan 0.000 0.439 58 Y N 3.697 124.116 120.300 0.198 0.000 2.800 58 Y HA 0.464 5.014 4.550 0.000 0.000 0.176 58 Y C 1.096 177.056 175.900 0.099 0.000 0.915 58 Y CA -0.406 57.772 58.100 0.130 0.000 1.372 58 Y CB 0.190 38.731 38.460 0.135 0.000 1.069 58 Y HN 0.638 nan 8.280 nan 0.000 0.446 59 K N 2.268 122.553 120.400 -0.191 0.000 2.278 59 K HA 0.080 4.401 4.320 0.000 0.000 0.237 59 K C -0.094 176.489 176.600 -0.028 0.000 1.229 59 K CA 0.808 56.949 56.287 -0.244 0.000 1.155 59 K CB -1.278 31.129 32.500 -0.156 0.000 1.590 59 K HN 0.737 nan 8.250 nan 0.000 0.290 60 N N 0.372 119.057 118.700 -0.024 0.000 2.758 60 N HA -0.275 4.465 4.740 0.000 0.000 0.245 60 N C -0.694 174.831 175.510 0.025 0.000 1.059 60 N CA 1.627 54.678 53.050 0.003 0.000 0.900 60 N CB -1.624 36.853 38.487 -0.017 0.000 1.145 60 N HN 0.385 nan 8.380 nan 0.000 0.590 61 L N -1.650 119.622 121.223 0.082 0.000 2.454 61 L HA 0.517 4.857 4.340 0.000 0.000 0.256 61 L C 0.673 177.531 176.870 -0.020 0.000 1.136 61 L CA -0.748 54.102 54.840 0.016 0.000 0.804 61 L CB 0.587 42.703 42.059 0.096 0.000 1.181 61 L HN 0.052 nan 8.230 nan 0.000 0.469 62 K N 0.434 120.648 120.400 -0.309 0.000 2.378 62 K HA 0.654 4.974 4.320 0.000 0.000 0.252 62 K C -1.656 174.612 176.600 -0.553 0.000 0.931 62 K CA -0.242 55.907 56.287 -0.230 0.000 0.794 62 K CB 1.321 33.735 32.500 -0.142 0.000 1.181 62 K HN 0.216 nan 8.250 nan 0.000 0.425 63 F N 1.067 121.040 119.950 0.037 0.000 2.591 63 F HA 0.324 4.851 4.527 0.001 0.000 0.309 63 F C -0.380 175.435 175.800 0.026 0.000 1.098 63 F CA -0.740 57.282 58.000 0.036 0.000 0.937 63 F CB 2.286 41.305 39.000 0.032 0.000 1.250 63 F HN 0.358 nan 8.300 nan 0.000 0.447 64 Q N 3.130 123.063 119.800 0.222 0.000 2.421 64 Q HA 0.549 4.889 4.340 0.000 0.000 0.242 64 Q C -1.703 174.396 176.000 0.166 0.000 1.024 64 Q CA -0.395 55.484 55.803 0.127 0.000 0.891 64 Q CB 1.043 29.865 28.738 0.140 0.000 1.222 64 Q HN 0.593 nan 8.270 nan 0.000 0.483 65 V N 4.688 124.637 119.914 0.058 0.000 2.432 65 V HA 0.298 4.418 4.120 0.000 0.000 0.275 65 V C -0.708 175.382 176.094 -0.007 0.000 1.043 65 V CA -0.516 61.822 62.300 0.062 0.000 0.925 65 V CB 0.308 32.118 31.823 -0.022 0.000 0.985 65 V HN 0.683 nan 8.190 nan 0.000 0.466 66 W N 2.914 124.181 121.300 -0.054 0.000 2.429 66 W HA 0.529 5.189 4.660 0.000 0.000 0.314 66 W C -0.144 176.307 176.519 -0.113 0.000 1.062 66 W CA -0.783 56.521 57.345 -0.069 0.000 1.211 66 W CB 1.082 30.474 29.460 -0.112 0.000 1.305 66 W HN 0.602 nan 8.180 nan 0.000 0.476 67 D N 3.926 124.402 120.400 0.127 0.000 2.441 67 D HA 0.360 5.000 4.640 0.000 0.000 0.231 67 D C -1.146 175.220 176.300 0.109 0.000 1.073 67 D CA -0.263 53.763 54.000 0.044 0.000 0.850 67 D CB 0.588 41.383 40.800 -0.009 0.000 1.062 67 D HN 0.302 nan 8.370 nan 0.000 0.524 68 L N 3.096 124.333 121.223 0.024 0.000 2.289 68 L HA 0.583 4.923 4.340 0.000 0.000 0.285 68 L C 1.357 178.367 176.870 0.234 0.000 1.049 68 L CA -1.362 53.538 54.840 0.100 0.000 0.804 68 L CB 1.698 43.708 42.059 -0.082 0.000 1.195 68 L HN 0.473 nan 8.230 nan 0.000 0.428 69 G N 1.360 110.329 108.800 0.281 0.000 2.414 69 G HA2 0.283 4.244 3.960 0.000 0.000 0.236 69 G HA3 0.283 4.244 3.960 0.000 0.000 0.236 69 G C 0.768 175.882 174.900 0.357 0.000 1.293 69 G CA 0.080 45.333 45.100 0.255 0.000 0.869 69 G HN 0.903 nan 8.290 nan 0.000 0.556 70 G N 1.088 110.057 108.800 0.282 0.000 3.453 70 G HA2 0.239 4.199 3.960 0.000 0.000 0.263 70 G HA3 0.239 4.199 3.960 0.000 0.000 0.263 70 G C 0.657 175.593 174.900 0.060 0.000 1.060 70 G CA -0.264 45.007 45.100 0.285 0.000 0.793 70 G HN 0.814 nan 8.290 nan 0.000 0.532 71 Q N 0.069 119.891 119.800 0.037 0.000 2.524 71 Q HA 0.239 4.580 4.340 0.000 0.000 0.246 71 Q C 1.101 177.050 176.000 -0.085 0.000 1.063 71 Q CA 0.292 56.088 55.803 -0.012 0.000 0.945 71 Q CB 0.183 28.926 28.738 0.008 0.000 1.292 71 Q HN 0.017 nan 8.270 nan 0.000 0.518 72 T N 1.287 115.789 114.554 -0.087 0.000 2.493 72 T HA -0.336 4.015 4.350 0.000 0.000 0.256 72 T C 2.020 176.621 174.700 -0.165 0.000 1.195 72 T CA 2.516 64.539 62.100 -0.128 0.000 1.183 72 T CB -0.949 67.869 68.868 -0.083 0.000 0.863 72 T HN 0.874 nan 8.240 nan 0.000 0.418 73 S N 2.353 117.991 115.700 -0.102 0.000 2.420 73 S HA -0.132 4.338 4.470 0.000 0.000 0.237 73 S C 2.091 176.618 174.600 -0.122 0.000 1.023 73 S CA 1.566 59.711 58.200 -0.091 0.000 0.991 73 S CB -1.046 62.147 63.200 -0.012 0.000 0.792 73 S HN 0.793 nan 8.310 nan 0.000 0.488 74 I N -2.546 117.965 120.570 -0.098 0.000 3.783 74 I HA 0.347 4.518 4.170 0.000 0.000 0.310 74 I C 2.450 178.389 176.117 -0.297 0.000 1.274 74 I CA -0.244 61.039 61.300 -0.027 0.000 1.294 74 I CB -0.232 37.852 38.000 0.140 0.000 1.051 74 I HN 0.050 nan 8.210 nan 0.000 0.435 75 R N 1.760 121.931 120.500 -0.550 0.000 2.105 75 R HA -0.080 4.261 4.340 0.000 0.000 0.239 75 R C -0.481 175.286 176.300 -0.888 0.000 1.135 75 R CA 1.870 57.291 56.100 -1.132 0.000 0.967 75 R CB -1.179 28.490 30.300 -1.052 0.000 0.861 75 R HN 0.332 nan 8.270 nan 0.000 0.442 76 P HA -0.152 nan 4.420 nan 0.000 0.223 76 P C -0.050 176.947 177.300 -0.505 0.000 1.144 76 P CA 1.286 64.029 63.100 -0.594 0.000 0.783 76 P CB -0.006 31.281 31.700 -0.688 0.000 0.771 77 Y N -4.249 116.012 120.300 -0.065 0.000 2.457 77 Y HA 0.054 4.604 4.550 0.001 0.000 0.263 77 Y C 1.742 177.783 175.900 0.235 0.000 1.164 77 Y CA -0.828 57.313 58.100 0.069 0.000 1.274 77 Y CB -0.349 38.188 38.460 0.128 0.000 1.097 77 Y HN -0.049 nan 8.280 nan 0.000 0.523 78 W N 1.734 123.073 121.300 0.066 0.000 2.335 78 W HA -0.206 4.454 4.660 0.000 0.000 0.311 78 W C 2.383 178.660 176.519 -0.403 0.000 1.213 78 W CA 1.581 58.921 57.345 -0.009 0.000 1.274 78 W CB -0.869 28.628 29.460 0.063 0.000 1.148 78 W HN 0.238 nan 8.180 nan 0.000 0.498 79 R N -0.267 119.956 120.500 -0.462 0.000 2.303 79 R HA -0.143 4.197 4.340 0.000 0.000 0.225 79 R C 1.791 177.733 176.300 -0.596 0.000 1.114 79 R CA 1.692 57.098 56.100 -1.156 0.000 1.007 79 R CB -1.533 28.491 30.300 -0.460 0.000 0.861 79 R HN 0.068 nan 8.270 nan 0.000 0.471 80 C N 0.263 119.425 119.300 -0.230 0.000 2.472 80 C HA 0.032 4.492 4.460 0.000 0.000 0.278 80 C C 1.224 175.961 174.990 -0.422 0.000 1.447 80 C CA 0.165 59.018 59.018 -0.276 0.000 1.773 80 C CB -1.106 26.453 27.740 -0.301 0.000 1.793 80 C HN 0.548 nan 8.230 nan 0.000 0.544 81 Y N -3.062 117.051 120.300 -0.312 0.000 2.467 81 Y HA 0.174 4.724 4.550 0.001 0.000 0.250 81 Y C 1.912 177.714 175.900 -0.162 0.000 1.155 81 Y CA -0.197 57.693 58.100 -0.351 0.000 1.249 81 Y CB -0.321 37.851 38.460 -0.479 0.000 1.146 81 Y HN 0.212 nan 8.280 nan 0.000 0.524 82 Y N 0.527 120.800 120.300 -0.045 0.000 2.403 82 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 82 Y C 1.687 177.537 175.900 -0.084 0.000 1.143 82 Y CA 0.084 58.145 58.100 -0.066 0.000 1.257 82 Y CB -0.956 37.490 38.460 -0.022 0.000 0.984 82 Y HN -0.052 nan 8.280 nan 0.000 0.550 83 S N 1.685 117.419 115.700 0.058 0.000 2.558 83 S HA -0.074 4.396 4.470 0.000 0.000 0.293 83 S C 0.766 175.355 174.600 -0.017 0.000 1.292 83 S CA -0.205 57.997 58.200 0.003 0.000 1.063 83 S CB -0.173 63.002 63.200 -0.040 0.000 0.831 83 S HN 0.598 nan 8.310 nan 0.000 0.499 84 N N 1.994 120.692 118.700 -0.003 0.000 2.721 84 N HA -0.139 4.601 4.740 0.000 0.000 0.249 84 N C -0.685 174.825 175.510 0.001 0.000 1.072 84 N CA 1.289 54.339 53.050 0.000 0.000 0.710 84 N CB -2.052 36.438 38.487 0.005 0.000 0.993 84 N HN 0.613 nan 8.380 nan 0.000 0.547 85 T N 0.205 114.753 114.554 -0.011 0.000 2.771 85 T HA 0.179 4.529 4.350 0.000 0.000 0.291 85 T C 1.111 175.807 174.700 -0.006 0.000 0.954 85 T CA -0.553 61.536 62.100 -0.019 0.000 1.045 85 T CB 1.644 70.474 68.868 -0.064 0.000 0.917 85 T HN 0.013 nan 8.240 nan 0.000 0.484 86 D N 1.695 122.111 120.400 0.026 0.000 2.183 86 D HA 0.229 4.870 4.640 0.000 0.000 0.205 86 D C 0.769 177.083 176.300 0.022 0.000 0.962 86 D CA 0.590 54.613 54.000 0.038 0.000 0.849 86 D CB 0.452 41.304 40.800 0.088 0.000 0.978 86 D HN 0.652 nan 8.370 nan 0.000 0.488 87 A N -0.180 122.646 122.820 0.011 0.000 2.606 87 A HA 0.543 4.864 4.320 0.000 0.000 0.293 87 A C -1.478 176.077 177.584 -0.048 0.000 1.082 87 A CA -0.535 51.498 52.037 -0.005 0.000 0.685 87 A CB 1.824 20.833 19.000 0.014 0.000 1.284 87 A HN -0.119 nan 8.150 nan 0.000 0.408 88 V N 1.945 121.825 119.914 -0.057 0.000 2.376 88 V HA 0.360 4.480 4.120 0.000 0.000 0.287 88 V C -0.558 175.483 176.094 -0.088 0.000 1.015 88 V CA -0.077 62.161 62.300 -0.103 0.000 0.834 88 V CB 1.181 32.913 31.823 -0.152 0.000 1.001 88 V HN 0.665 nan 8.190 nan 0.000 0.428 89 I N 5.474 125.941 120.570 -0.171 0.000 2.291 89 I HA 0.251 4.421 4.170 0.000 0.000 0.292 89 I C -0.731 175.244 176.117 -0.237 0.000 1.064 89 I CA -0.365 60.744 61.300 -0.318 0.000 1.269 89 I CB 0.393 38.042 38.000 -0.584 0.000 1.418 89 I HN 0.553 nan 8.210 nan 0.000 0.485 90 Y N 7.507 127.646 120.300 -0.268 0.000 2.454 90 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 90 Y C -0.170 175.651 175.900 -0.131 0.000 0.970 90 Y CA -0.670 57.314 58.100 -0.193 0.000 1.204 90 Y CB 0.771 39.157 38.460 -0.123 0.000 1.122 90 Y HN 0.230 nan 8.280 nan 0.000 0.514 91 V N 7.040 126.735 119.914 -0.364 0.000 2.498 91 V HA 0.348 4.468 4.120 0.000 0.000 0.279 91 V C -0.330 175.583 176.094 -0.300 0.000 1.048 91 V CA -0.573 61.586 62.300 -0.235 0.000 0.967 91 V CB 0.985 32.703 31.823 -0.174 0.000 0.988 91 V HN 0.493 nan 8.190 nan 0.000 0.473 92 V N 3.694 123.533 119.914 -0.125 0.000 2.577 92 V HA 0.325 4.446 4.120 0.000 0.000 0.303 92 V C -0.243 175.835 176.094 -0.028 0.000 1.042 92 V CA -0.765 61.472 62.300 -0.105 0.000 0.872 92 V CB 2.023 33.815 31.823 -0.051 0.000 0.998 92 V HN 0.896 nan 8.190 nan 0.000 0.423 93 D N 2.874 123.257 120.400 -0.028 0.000 2.358 93 D HA 0.096 4.736 4.640 0.000 0.000 0.258 93 D C 1.168 177.470 176.300 0.003 0.000 1.223 93 D CA 0.372 54.369 54.000 -0.005 0.000 0.886 93 D CB 1.630 42.428 40.800 -0.004 0.000 1.120 93 D HN 0.519 nan 8.370 nan 0.000 0.482 94 S N 2.430 118.137 115.700 0.011 0.000 2.382 94 S HA -0.146 4.325 4.470 0.000 0.000 0.228 94 S C 1.901 176.505 174.600 0.008 0.000 1.027 94 S CA 0.703 58.910 58.200 0.011 0.000 0.991 94 S CB 0.035 63.243 63.200 0.013 0.000 0.823 94 S HN 0.705 nan 8.310 nan 0.000 0.469 95 C N 1.276 120.580 119.300 0.007 0.000 2.495 95 C HA 0.139 4.599 4.460 0.000 0.000 0.275 95 C C 1.238 176.231 174.990 0.005 0.000 1.392 95 C CA -0.858 58.163 59.018 0.006 0.000 1.766 95 C CB -0.962 26.782 27.740 0.006 0.000 1.933 95 C HN 0.473 nan 8.230 nan 0.000 0.519 96 D N 1.422 121.825 120.400 0.005 0.000 2.541 96 D HA 0.026 4.666 4.640 0.000 0.000 0.231 96 D C 1.327 177.630 176.300 0.005 0.000 1.163 96 D CA 0.207 54.210 54.000 0.005 0.000 1.077 96 D CB 0.063 40.866 40.800 0.004 0.000 1.110 96 D HN 0.466 nan 8.370 nan 0.000 0.499 97 R N 1.092 121.594 120.500 0.005 0.000 2.115 97 R HA -0.086 4.255 4.340 0.000 0.000 0.230 97 R C 1.262 177.565 176.300 0.005 0.000 1.111 97 R CA 0.709 56.811 56.100 0.004 0.000 0.976 97 R CB 0.271 30.573 30.300 0.003 0.000 0.870 97 R HN 0.359 nan 8.270 nan 0.000 0.445 98 D N 0.394 120.796 120.400 0.004 0.000 2.144 98 D HA -0.124 4.516 4.640 0.000 0.000 0.199 98 D C 1.260 177.563 176.300 0.005 0.000 0.984 98 D CA 1.176 55.178 54.000 0.004 0.000 0.834 98 D CB 0.055 40.857 40.800 0.003 0.000 0.955 98 D HN 0.179 nan 8.370 nan 0.000 0.465 99 R N 0.262 120.766 120.500 0.007 0.000 2.507 99 R HA 0.264 4.604 4.340 0.000 0.000 0.298 99 R C 1.850 178.161 176.300 0.018 0.000 0.999 99 R CA -0.216 55.890 56.100 0.011 0.000 1.082 99 R CB 0.466 30.772 30.300 0.010 0.000 1.246 99 R HN 0.168 nan 8.270 nan 0.000 0.553 100 I N 0.159 120.739 120.570 0.017 0.000 2.546 100 I HA -0.108 4.062 4.170 0.000 0.000 0.255 100 I C 1.899 178.035 176.117 0.031 0.000 1.163 100 I CA 1.099 62.413 61.300 0.024 0.000 1.457 100 I CB 0.014 38.024 38.000 0.017 0.000 1.092 100 I HN 0.254 nan 8.210 nan 0.000 0.434 101 G N 0.980 109.792 108.800 0.021 0.000 2.422 101 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 101 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 101 G C 1.583 176.500 174.900 0.029 0.000 1.140 101 G CA 0.561 45.672 45.100 0.019 0.000 0.775 101 G HN 0.419 nan 8.290 nan 0.000 0.545 102 I N 0.690 121.280 120.570 0.033 0.000 2.353 102 I HA -0.102 4.068 4.170 0.000 0.000 0.248 102 I C 2.896 179.064 176.117 0.086 0.000 1.119 102 I CA 0.664 61.989 61.300 0.041 0.000 1.417 102 I CB -0.169 37.847 38.000 0.027 0.000 1.078 102 I HN 0.060 nan 8.210 nan 0.000 0.421 103 S N 0.628 116.391 115.700 0.105 0.000 2.383 103 S HA -0.245 4.225 4.470 0.000 0.000 0.229 103 S C 2.020 176.761 174.600 0.234 0.000 1.030 103 S CA 1.486 59.806 58.200 0.201 0.000 1.002 103 S CB -0.227 63.063 63.200 0.150 0.000 0.829 103 S HN 0.353 nan 8.310 nan 0.000 0.467 104 K N 1.020 121.492 120.400 0.119 0.000 2.025 104 K HA -0.056 4.265 4.320 0.000 0.000 0.207 104 K C 2.279 178.902 176.600 0.039 0.000 1.049 104 K CA 1.426 57.748 56.287 0.057 0.000 0.933 104 K CB -0.224 32.286 32.500 0.016 0.000 0.714 104 K HN 0.214 nan 8.250 nan 0.000 0.438 105 S N 1.276 117.005 115.700 0.047 0.000 2.365 105 S HA -0.161 4.310 4.470 0.000 0.000 0.225 105 S C 1.658 176.293 174.600 0.058 0.000 1.039 105 S CA 1.431 59.652 58.200 0.035 0.000 1.033 105 S CB -0.282 62.935 63.200 0.027 0.000 0.887 105 S HN 0.360 nan 8.310 nan 0.000 0.447 106 E N 0.851 121.126 120.200 0.125 0.000 2.051 106 E HA -0.077 4.273 4.350 0.000 0.000 0.192 106 E C 2.157 178.828 176.600 0.119 0.000 0.991 106 E CA 0.610 57.135 56.400 0.209 0.000 0.799 106 E CB -0.616 29.339 29.700 0.425 0.000 0.748 106 E HN 0.344 nan 8.360 nan 0.000 0.449 107 L N 0.823 122.033 121.223 -0.021 0.000 2.042 107 L HA -0.150 4.190 4.340 0.000 0.000 0.210 107 L C 2.306 179.066 176.870 -0.183 0.000 1.076 107 L CA 1.256 55.900 54.840 -0.325 0.000 0.749 107 L CB -0.421 41.353 42.059 -0.475 0.000 0.893 107 L HN -0.090 nan 8.230 nan 0.000 0.432 108 V N -0.270 119.588 119.914 -0.094 0.000 2.427 108 V HA -0.252 3.869 4.120 0.000 0.000 0.248 108 V C 2.741 178.815 176.094 -0.033 0.000 1.051 108 V CA 1.444 63.703 62.300 -0.069 0.000 1.048 108 V CB -1.325 30.473 31.823 -0.043 0.000 0.666 108 V HN 0.590 nan 8.190 nan 0.000 0.456 109 A N 1.246 124.069 122.820 0.006 0.000 1.858 109 A HA -0.267 4.053 4.320 0.000 0.000 0.216 109 A C 2.304 179.925 177.584 0.063 0.000 1.190 109 A CA 2.434 54.497 52.037 0.043 0.000 0.617 109 A CB -0.540 18.506 19.000 0.077 0.000 0.827 109 A HN 0.664 nan 8.150 nan 0.000 0.443 110 M N -1.103 118.536 119.600 0.066 0.000 2.296 110 M HA 0.052 4.532 4.480 0.000 0.000 0.265 110 M C 1.618 177.872 176.300 -0.077 0.000 1.064 110 M CA 1.599 56.921 55.300 0.037 0.000 1.109 110 M CB -0.566 31.999 32.600 -0.059 0.000 1.396 110 M HN 0.219 nan 8.290 nan 0.000 0.430 111 L N 0.561 121.727 121.223 -0.094 0.000 2.376 111 L HA -0.065 4.275 4.340 0.000 0.000 0.219 111 L C 2.054 178.896 176.870 -0.047 0.000 1.133 111 L CA 1.042 55.825 54.840 -0.095 0.000 0.816 111 L CB -0.543 41.452 42.059 -0.107 0.000 0.933 111 L HN 0.466 nan 8.230 nan 0.000 0.449 112 E N -0.361 119.828 120.200 -0.019 0.000 2.216 112 E HA -0.112 4.238 4.350 0.000 0.000 0.192 112 E C 0.526 177.137 176.600 0.017 0.000 0.988 112 E CA -0.040 56.361 56.400 0.001 0.000 0.834 112 E CB 0.154 29.861 29.700 0.011 0.000 0.772 112 E HN 0.178 nan 8.360 nan 0.000 0.479 113 E N 1.475 121.697 120.200 0.037 0.000 2.585 113 E HA -0.136 4.215 4.350 0.000 0.000 0.252 113 E C 0.628 177.252 176.600 0.039 0.000 0.981 113 E CA 0.135 56.580 56.400 0.076 0.000 0.943 113 E CB 0.630 30.430 29.700 0.166 0.000 0.923 113 E HN 0.009 nan 8.360 nan 0.000 0.486 114 E N 3.669 123.895 120.200 0.043 0.000 2.265 114 E HA -0.201 4.150 4.350 0.000 0.000 0.196 114 E C 0.660 177.275 176.600 0.024 0.000 0.996 114 E CA 1.487 57.903 56.400 0.026 0.000 0.832 114 E CB 0.134 29.850 29.700 0.025 0.000 0.756 114 E HN 0.652 nan 8.360 nan 0.000 0.491 115 E N -0.749 119.478 120.200 0.045 0.000 2.481 115 E HA 0.040 4.390 4.350 0.000 0.000 0.195 115 E C 1.128 177.728 176.600 0.000 0.000 1.047 115 E CA 0.135 56.557 56.400 0.038 0.000 0.867 115 E CB 0.197 29.944 29.700 0.078 0.000 0.858 115 E HN 0.312 nan 8.360 nan 0.000 0.513 116 L N 0.255 121.457 121.223 -0.036 0.000 2.693 116 L HA 0.142 4.482 4.340 0.000 0.000 0.235 116 L C 1.764 178.597 176.870 -0.062 0.000 1.127 116 L CA -0.272 54.509 54.840 -0.099 0.000 0.914 116 L CB 0.156 42.081 42.059 -0.224 0.000 1.193 116 L HN -0.026 nan 8.230 nan 0.000 0.502 117 R N 0.939 121.421 120.500 -0.030 0.000 2.134 117 R HA -0.171 4.170 4.340 0.000 0.000 0.248 117 R C 1.527 177.822 176.300 -0.008 0.000 1.143 117 R CA 1.317 57.408 56.100 -0.015 0.000 0.957 117 R CB -0.431 29.867 30.300 -0.003 0.000 0.867 117 R HN 0.191 nan 8.270 nan 0.000 0.441 118 K N 0.068 120.464 120.400 -0.007 0.000 2.404 118 K HA 0.232 4.553 4.320 0.000 0.000 0.194 118 K C 0.405 177.006 176.600 0.001 0.000 1.023 118 K CA 0.111 56.399 56.287 0.001 0.000 1.094 118 K CB 0.356 32.857 32.500 0.002 0.000 0.841 118 K HN 0.099 nan 8.250 nan 0.000 0.523 119 A N 2.018 124.830 122.820 -0.013 0.000 2.388 119 A HA 0.388 4.708 4.320 0.000 0.000 0.257 119 A C 0.497 178.090 177.584 0.015 0.000 1.095 119 A CA -0.523 51.506 52.037 -0.014 0.000 0.791 119 A CB -0.159 18.806 19.000 -0.058 0.000 1.029 119 A HN 0.362 nan 8.150 nan 0.000 0.489 120 I N 0.137 120.733 120.570 0.044 0.000 2.577 120 I HA 0.701 4.871 4.170 0.000 0.000 0.300 120 I C -0.601 175.604 176.117 0.147 0.000 0.990 120 I CA -0.913 60.457 61.300 0.116 0.000 1.283 120 I CB 1.253 39.328 38.000 0.125 0.000 1.411 120 I HN 0.501 nan 8.210 nan 0.000 0.515 121 L N 6.292 127.656 121.223 0.236 0.000 2.296 121 L HA 0.600 4.940 4.340 0.000 0.000 0.286 121 L C -0.911 176.152 176.870 0.320 0.000 1.023 121 L CA -0.300 54.661 54.840 0.202 0.000 0.812 121 L CB 1.541 43.670 42.059 0.117 0.000 1.223 121 L HN 0.535 nan 8.230 nan 0.000 0.421 122 V N 5.971 126.038 119.914 0.255 0.000 2.376 122 V HA 0.432 4.552 4.120 0.000 0.000 0.287 122 V C -0.273 175.992 176.094 0.285 0.000 1.015 122 V CA -0.765 61.723 62.300 0.313 0.000 0.834 122 V CB 1.550 33.611 31.823 0.396 0.000 1.001 122 V HN 0.503 nan 8.190 nan 0.000 0.428 123 V N 5.373 125.481 119.914 0.324 0.000 2.465 123 V HA 0.436 4.556 4.120 0.000 0.000 0.279 123 V C -0.278 176.137 176.094 0.534 0.000 1.045 123 V CA -0.164 62.334 62.300 0.329 0.000 0.938 123 V CB 1.267 33.216 31.823 0.210 0.000 0.986 123 V HN 0.700 nan 8.190 nan 0.000 0.467 124 F N 3.171 123.171 119.950 0.084 0.000 2.332 124 F HA 0.541 5.069 4.527 0.001 0.000 0.368 124 F C 0.729 176.547 175.800 0.030 0.000 1.110 124 F CA -0.905 57.132 58.000 0.061 0.000 1.087 124 F CB 1.308 40.316 39.000 0.012 0.000 1.235 124 F HN 0.565 nan 8.300 nan 0.000 0.470 125 A N 4.161 127.084 122.820 0.171 0.000 2.805 125 A HA 0.153 4.473 4.320 0.000 0.000 0.301 125 A C -0.060 177.566 177.584 0.070 0.000 1.557 125 A CA -0.364 51.726 52.037 0.089 0.000 1.254 125 A CB -0.521 18.509 19.000 0.050 0.000 1.114 125 A HN 0.732 nan 8.150 nan 0.000 0.553 126 N N 1.271 120.021 118.700 0.084 0.000 2.424 126 N HA 0.222 4.962 4.740 0.000 0.000 0.257 126 N C 0.173 175.705 175.510 0.037 0.000 1.250 126 N CA 0.181 53.272 53.050 0.068 0.000 0.946 126 N CB 0.214 38.753 38.487 0.087 0.000 1.175 126 N HN 0.525 nan 8.380 nan 0.000 0.477 127 K N -0.157 120.261 120.400 0.031 0.000 3.192 127 K HA -0.179 4.141 4.320 0.000 0.000 0.278 127 K C -0.145 176.464 176.600 0.014 0.000 1.164 127 K CA 0.214 56.513 56.287 0.021 0.000 0.816 127 K CB -0.921 31.590 32.500 0.019 0.000 1.256 127 K HN 0.595 nan 8.250 nan 0.000 0.497 128 Q N 0.640 120.447 119.800 0.012 0.000 2.515 128 Q HA -0.108 4.232 4.340 0.000 0.000 0.212 128 Q C 1.210 177.213 176.000 0.005 0.000 0.970 128 Q CA 1.355 57.161 55.803 0.006 0.000 0.941 128 Q CB 0.030 28.769 28.738 0.002 0.000 0.998 128 Q HN 0.611 nan 8.270 nan 0.000 0.518 129 D N -1.537 118.867 120.400 0.007 0.000 2.340 129 D HA -0.039 4.602 4.640 0.000 0.000 0.220 129 D C 0.243 176.547 176.300 0.006 0.000 1.039 129 D CA 0.064 54.067 54.000 0.006 0.000 0.866 129 D CB 0.255 41.060 40.800 0.008 0.000 0.913 129 D HN 0.042 nan 8.370 nan 0.000 0.523 130 M N 1.427 121.031 119.600 0.007 0.000 2.108 130 M HA 0.157 4.638 4.480 0.000 0.000 0.354 130 M C 1.148 177.451 176.300 0.005 0.000 1.229 130 M CA -0.345 54.958 55.300 0.007 0.000 1.081 130 M CB 1.392 33.996 32.600 0.008 0.000 1.606 130 M HN -0.056 nan 8.290 nan 0.000 0.467 131 E N 1.522 121.724 120.200 0.004 0.000 2.339 131 E HA -0.214 4.136 4.350 0.000 0.000 0.201 131 E C 0.580 177.182 176.600 0.003 0.000 1.015 131 E CA 1.167 57.569 56.400 0.003 0.000 0.841 131 E CB 0.489 30.191 29.700 0.003 0.000 0.754 131 E HN 0.518 nan 8.360 nan 0.000 0.508 132 Q N -0.935 118.867 119.800 0.004 0.000 2.247 132 Q HA 0.209 4.549 4.340 0.000 0.000 0.204 132 Q C -0.234 175.768 176.000 0.004 0.000 0.872 132 Q CA 0.056 55.861 55.803 0.003 0.000 0.951 132 Q CB 1.015 29.755 28.738 0.003 0.000 1.099 132 Q HN 0.140 nan 8.270 nan 0.000 0.501 133 A N 1.571 124.393 122.820 0.004 0.000 2.477 133 A HA 0.307 4.628 4.320 0.000 0.000 0.246 133 A C 0.558 178.144 177.584 0.003 0.000 1.078 133 A CA -0.342 51.698 52.037 0.005 0.000 0.770 133 A CB -0.071 18.932 19.000 0.006 0.000 1.011 133 A HN 0.324 nan 8.150 nan 0.000 0.494 134 M N 1.881 121.483 119.600 0.004 0.000 2.157 134 M HA 0.503 4.983 4.480 0.000 0.000 0.304 134 M C 0.608 176.908 176.300 0.001 0.000 1.171 134 M CA 0.077 55.378 55.300 0.002 0.000 1.157 134 M CB -0.501 32.101 32.600 0.003 0.000 1.403 134 M HN 0.649 nan 8.290 nan 0.000 0.473 135 T N -2.663 111.890 114.554 -0.002 0.000 2.909 135 T HA 0.421 4.771 4.350 0.000 0.000 0.289 135 T C -2.164 172.533 174.700 -0.006 0.000 1.005 135 T CA -1.633 60.464 62.100 -0.005 0.000 1.084 135 T CB 0.688 69.552 68.868 -0.007 0.000 0.975 135 T HN 0.494 nan 8.240 nan 0.000 0.509 136 P HA -0.101 nan 4.420 nan 0.000 0.217 136 P C 1.655 178.949 177.300 -0.010 0.000 1.148 136 P CA 1.016 64.108 63.100 -0.013 0.000 0.828 136 P CB -0.027 31.652 31.700 -0.036 0.000 0.783 137 S N -0.765 114.928 115.700 -0.011 0.000 2.387 137 S HA -0.142 4.329 4.470 0.000 0.000 0.226 137 S C 1.775 176.373 174.600 -0.004 0.000 1.026 137 S CA 1.109 59.307 58.200 -0.004 0.000 0.972 137 S CB -0.672 62.525 63.200 -0.006 0.000 0.814 137 S HN 0.343 nan 8.310 nan 0.000 0.477 138 E N 0.965 121.162 120.200 -0.005 0.000 2.031 138 E HA -0.154 4.196 4.350 0.000 0.000 0.193 138 E C 2.098 178.694 176.600 -0.007 0.000 0.994 138 E CA 1.152 57.549 56.400 -0.005 0.000 0.800 138 E CB -0.211 29.487 29.700 -0.003 0.000 0.752 138 E HN 0.418 nan 8.360 nan 0.000 0.447 139 M N 0.648 120.245 119.600 -0.005 0.000 2.086 139 M HA -0.192 4.289 4.480 0.000 0.000 0.261 139 M C 2.315 178.602 176.300 -0.022 0.000 1.067 139 M CA 1.802 57.100 55.300 -0.005 0.000 1.116 139 M CB -0.094 32.510 32.600 0.007 0.000 1.348 139 M HN 0.145 nan 8.290 nan 0.000 0.407 140 A N 0.912 123.716 122.820 -0.026 0.000 1.892 140 A HA -0.237 4.083 4.320 0.000 0.000 0.218 140 A C 1.825 179.360 177.584 -0.081 0.000 1.188 140 A CA 2.251 54.250 52.037 -0.063 0.000 0.631 140 A CB -1.151 17.846 19.000 -0.005 0.000 0.822 140 A HN 0.686 nan 8.150 nan 0.000 0.447 141 N N 0.085 118.762 118.700 -0.040 0.000 2.188 141 N HA -0.079 4.661 4.740 0.000 0.000 0.184 141 N C 1.920 177.405 175.510 -0.042 0.000 1.018 141 N CA 1.399 54.427 53.050 -0.036 0.000 0.858 141 N CB -0.458 38.020 38.487 -0.015 0.000 0.989 141 N HN 0.489 nan 8.380 nan 0.000 0.426 142 A N 1.122 123.923 122.820 -0.032 0.000 1.969 142 A HA -0.009 4.311 4.320 0.000 0.000 0.218 142 A C 2.208 179.772 177.584 -0.034 0.000 1.169 142 A CA 0.826 52.849 52.037 -0.025 0.000 0.635 142 A CB -0.476 18.517 19.000 -0.011 0.000 0.810 142 A HN 0.195 nan 8.150 nan 0.000 0.445 143 L N -1.476 119.715 121.223 -0.055 0.000 2.509 143 L HA 0.182 4.522 4.340 0.000 0.000 0.222 143 L C 1.637 178.432 176.870 -0.125 0.000 1.123 143 L CA 0.538 55.335 54.840 -0.072 0.000 0.856 143 L CB -0.171 41.842 42.059 -0.077 0.000 0.985 143 L HN 0.566 nan 8.230 nan 0.000 0.456 144 G N 0.035 108.757 108.800 -0.129 0.000 2.147 144 G HA2 -0.270 3.691 3.960 0.000 0.000 0.244 144 G HA3 -0.270 3.691 3.960 0.000 0.000 0.244 144 G C 0.804 175.559 174.900 -0.241 0.000 1.005 144 G CA 0.286 45.301 45.100 -0.141 0.000 0.713 144 G HN 0.286 nan 8.290 nan 0.000 0.515 145 L N -0.558 120.437 121.223 -0.381 0.000 2.141 145 L HA -0.028 4.313 4.340 0.000 0.000 0.209 145 L C 0.144 176.739 176.870 -0.459 0.000 1.094 145 L CA 1.577 55.941 54.840 -0.793 0.000 0.763 145 L CB -1.212 40.056 42.059 -1.318 0.000 0.908 145 L HN 0.159 nan 8.230 nan 0.000 0.437 146 P HA -0.136 nan 4.420 nan 0.000 0.226 146 P C 0.839 178.203 177.300 0.106 0.000 1.146 146 P CA 1.213 64.389 63.100 0.127 0.000 0.773 146 P CB 0.089 31.832 31.700 0.072 0.000 0.772 147 A N -1.671 121.154 122.820 0.009 0.000 2.430 147 A HA 0.137 4.458 4.320 0.000 0.000 0.243 147 A C 0.522 178.122 177.584 0.026 0.000 1.254 147 A CA -0.086 51.963 52.037 0.021 0.000 0.914 147 A CB -0.373 18.619 19.000 -0.014 0.000 0.998 147 A HN -0.003 nan 8.150 nan 0.000 0.515 148 L N 1.651 122.895 121.223 0.033 0.000 2.513 148 L HA 0.172 4.512 4.340 0.000 0.000 0.272 148 L C -0.159 176.801 176.870 0.150 0.000 1.187 148 L CA 0.672 55.545 54.840 0.054 0.000 0.895 148 L CB 0.384 42.429 42.059 -0.022 0.000 1.147 148 L HN 0.437 nan 8.230 nan 0.000 0.483 149 K N 2.237 122.689 120.400 0.087 0.000 2.323 149 K HA 0.462 4.782 4.320 0.000 0.000 0.259 149 K C -0.130 176.514 176.600 0.073 0.000 0.947 149 K CA -0.641 55.694 56.287 0.081 0.000 0.819 149 K CB 1.278 33.807 32.500 0.048 0.000 1.109 149 K HN 0.458 nan 8.250 nan 0.000 0.429 150 D N 0.878 121.325 120.400 0.079 0.000 3.099 150 D HA -0.135 4.506 4.640 0.000 0.000 0.213 150 D C -0.719 175.632 176.300 0.085 0.000 1.121 150 D CA 0.678 54.717 54.000 0.064 0.000 0.951 150 D CB -0.227 40.598 40.800 0.042 0.000 1.102 150 D HN 0.555 nan 8.370 nan 0.000 0.423 151 R N 0.593 121.177 120.500 0.140 0.000 2.599 151 R HA 0.428 4.768 4.340 0.000 0.000 0.295 151 R C 0.183 176.644 176.300 0.269 0.000 0.963 151 R CA -0.535 55.684 56.100 0.199 0.000 0.883 151 R CB 1.613 32.048 30.300 0.225 0.000 1.171 151 R HN -0.015 nan 8.270 nan 0.000 0.450 152 K N 3.859 124.406 120.400 0.245 0.000 2.253 152 K HA 0.400 4.720 4.320 0.000 0.000 0.277 152 K C -0.284 176.597 176.600 0.469 0.000 1.053 152 K CA -0.478 55.963 56.287 0.256 0.000 0.892 152 K CB 1.256 33.862 32.500 0.176 0.000 1.102 152 K HN 0.548 nan 8.250 nan 0.000 0.469 153 W N 1.855 123.324 121.300 0.282 0.000 3.118 153 W HA 0.577 5.237 4.660 0.000 0.000 0.328 153 W C -1.642 174.764 176.519 -0.187 0.000 1.239 153 W CA -0.858 56.567 57.345 0.133 0.000 1.176 153 W CB 1.320 30.795 29.460 0.025 0.000 1.433 153 W HN 0.460 nan 8.180 nan 0.000 0.562 154 Q N 2.034 121.745 119.800 -0.148 0.000 2.426 154 Q HA 0.605 4.945 4.340 0.000 0.000 0.278 154 Q C -2.261 173.627 176.000 -0.187 0.000 1.007 154 Q CA -0.592 54.870 55.803 -0.569 0.000 0.850 154 Q CB 2.785 30.531 28.738 -1.653 0.000 1.427 154 Q HN 0.663 nan 8.270 nan 0.000 0.391 155 I N 3.064 123.469 120.570 -0.277 0.000 2.474 155 I HA 0.718 4.888 4.170 0.000 0.000 0.294 155 I C -1.503 174.325 176.117 -0.481 0.000 1.005 155 I CA -0.774 60.452 61.300 -0.124 0.000 1.113 155 I CB 0.833 38.849 38.000 0.027 0.000 1.289 155 I HN 0.635 nan 8.210 nan 0.000 0.436 156 F N 5.297 125.186 119.950 -0.101 0.000 2.603 156 F HA 0.508 5.035 4.527 0.000 0.000 0.317 156 F C -0.648 175.061 175.800 -0.152 0.000 1.066 156 F CA -0.785 57.111 58.000 -0.172 0.000 0.941 156 F CB 1.782 40.603 39.000 -0.297 0.000 1.291 156 F HN 0.272 nan 8.300 nan 0.000 0.472 157 K N 0.007 120.434 120.400 0.045 0.000 2.182 157 K HA 0.802 5.122 4.320 0.000 0.000 0.262 157 K C -0.799 175.772 176.600 -0.048 0.000 0.957 157 K CA -0.611 55.675 56.287 -0.002 0.000 0.842 157 K CB 1.862 34.360 32.500 -0.004 0.000 1.099 157 K HN 0.756 nan 8.250 nan 0.000 0.438 158 T N -1.959 112.562 114.554 -0.055 0.000 2.804 158 T HA 0.504 4.855 4.350 0.000 0.000 0.290 158 T C -0.843 173.848 174.700 -0.016 0.000 1.099 158 T CA -0.961 61.093 62.100 -0.077 0.000 1.011 158 T CB 1.745 70.518 68.868 -0.159 0.000 1.291 158 T HN 0.517 nan 8.240 nan 0.000 0.523 159 S N -0.708 114.986 115.700 -0.009 0.000 2.609 159 S HA 0.577 5.047 4.470 0.000 0.000 0.250 159 S C 0.978 175.591 174.600 0.022 0.000 1.112 159 S CA -0.062 58.145 58.200 0.012 0.000 1.102 159 S CB 0.464 63.668 63.200 0.007 0.000 1.124 159 S HN 1.204 nan 8.310 nan 0.000 0.460 160 A N 3.523 126.368 122.820 0.042 0.000 1.933 160 A HA -0.037 4.283 4.320 0.000 0.000 0.218 160 A C 2.245 179.854 177.584 0.042 0.000 1.175 160 A CA 2.431 54.499 52.037 0.052 0.000 0.628 160 A CB -1.476 17.563 19.000 0.065 0.000 0.814 160 A HN 1.131 nan 8.150 nan 0.000 0.444 161 T N -2.022 112.553 114.554 0.035 0.000 2.737 161 T HA -0.094 4.256 4.350 0.000 0.000 0.265 161 T C 1.642 176.356 174.700 0.024 0.000 1.038 161 T CA 1.395 63.513 62.100 0.029 0.000 1.144 161 T CB -0.194 68.688 68.868 0.024 0.000 0.866 161 T HN 0.324 nan 8.240 nan 0.000 0.434 162 K N 1.257 121.668 120.400 0.019 0.000 2.400 162 K HA 0.250 4.570 4.320 0.000 0.000 0.194 162 K C 1.590 178.199 176.600 0.014 0.000 1.033 162 K CA 0.651 56.947 56.287 0.014 0.000 1.021 162 K CB -0.457 32.049 32.500 0.010 0.000 0.808 162 K HN 0.649 nan 8.250 nan 0.000 0.505 163 G N 2.966 111.776 108.800 0.017 0.000 2.272 163 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 163 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 163 G C 0.085 174.987 174.900 0.002 0.000 1.067 163 G CA 0.823 45.932 45.100 0.016 0.000 0.902 163 G HN 0.401 nan 8.290 nan 0.000 0.500 164 T N -3.633 110.915 114.554 -0.010 0.000 2.887 164 T HA 0.795 5.146 4.350 0.000 0.000 0.288 164 T C 1.364 176.030 174.700 -0.057 0.000 1.021 164 T CA 0.543 62.629 62.100 -0.023 0.000 1.000 164 T CB 2.100 70.960 68.868 -0.013 0.000 1.034 164 T HN 2.027 nan 8.240 nan 0.000 0.467 165 G N 1.153 109.911 108.800 -0.070 0.000 2.234 165 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 165 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 165 G C 0.826 175.576 174.900 -0.251 0.000 0.987 165 G CA 0.428 45.455 45.100 -0.122 0.000 0.625 165 G HN 0.778 nan 8.290 nan 0.000 0.532 166 L N 0.155 121.256 121.223 -0.204 0.000 2.027 166 L HA 0.007 4.348 4.340 0.000 0.000 0.206 166 L C 2.578 179.324 176.870 -0.207 0.000 1.074 166 L CA 1.754 56.453 54.840 -0.235 0.000 0.745 166 L CB -0.613 41.403 42.059 -0.073 0.000 0.898 166 L HN 0.131 nan 8.230 nan 0.000 0.433 167 D N 0.316 120.658 120.400 -0.098 0.000 2.116 167 D HA -0.205 4.435 4.640 0.000 0.000 0.193 167 D C 2.046 178.288 176.300 -0.097 0.000 0.998 167 D CA 1.500 55.484 54.000 -0.026 0.000 0.836 167 D CB -0.006 40.820 40.800 0.043 0.000 0.951 167 D HN 0.339 nan 8.370 nan 0.000 0.449 168 E N 1.034 121.144 120.200 -0.150 0.000 2.038 168 E HA -0.143 4.207 4.350 0.000 0.000 0.195 168 E C 2.104 178.404 176.600 -0.501 0.000 1.000 168 E CA 1.293 57.583 56.400 -0.184 0.000 0.803 168 E CB -0.393 29.258 29.700 -0.081 0.000 0.750 168 E HN 0.243 nan 8.360 nan 0.000 0.448 169 A N 0.889 123.171 122.820 -0.896 0.000 1.873 169 A HA -0.257 4.063 4.320 0.000 0.000 0.218 169 A C 2.139 179.439 177.584 -0.473 0.000 1.193 169 A CA 1.996 53.294 52.037 -1.233 0.000 0.629 169 A CB -0.509 17.816 19.000 -1.126 0.000 0.826 169 A HN 0.148 nan 8.150 nan 0.000 0.447 170 M N -0.716 118.664 119.600 -0.367 0.000 2.149 170 M HA -0.114 4.366 4.480 0.000 0.000 0.261 170 M C 1.975 178.020 176.300 -0.425 0.000 1.064 170 M CA 1.268 56.292 55.300 -0.460 0.000 1.102 170 M CB -1.383 30.745 32.600 -0.786 0.000 1.369 170 M HN 0.412 nan 8.290 nan 0.000 0.408 171 E N -1.056 119.017 120.200 -0.211 0.000 2.085 171 E HA -0.233 4.117 4.350 0.000 0.000 0.194 171 E C 1.834 178.461 176.600 0.045 0.000 0.994 171 E CA 1.264 57.683 56.400 0.032 0.000 0.801 171 E CB -0.396 29.372 29.700 0.114 0.000 0.743 171 E HN 0.693 nan 8.360 nan 0.000 0.453 172 W N 0.898 122.133 121.300 -0.108 0.000 2.381 172 W HA -0.177 4.484 4.660 0.000 0.000 0.301 172 W C 2.118 178.634 176.519 -0.005 0.000 1.205 172 W CA 1.177 58.524 57.345 0.002 0.000 1.285 172 W CB -0.364 29.177 29.460 0.136 0.000 1.133 172 W HN 0.119 nan 8.180 nan 0.000 0.521 173 L N 0.310 121.591 121.223 0.098 0.000 2.005 173 L HA -0.149 4.191 4.340 0.000 0.000 0.207 173 L C 2.283 179.044 176.870 -0.181 0.000 1.072 173 L CA 2.141 56.955 54.840 -0.043 0.000 0.744 173 L CB -1.415 40.662 42.059 0.029 0.000 0.895 173 L HN -0.052 nan 8.230 nan 0.000 0.433 174 V N 0.026 119.855 119.914 -0.142 0.000 2.332 174 V HA -0.293 3.827 4.120 0.000 0.000 0.248 174 V C 2.529 178.605 176.094 -0.031 0.000 1.055 174 V CA 2.151 64.439 62.300 -0.019 0.000 1.038 174 V CB -0.731 31.156 31.823 0.107 0.000 0.651 174 V HN 0.521 nan 8.190 nan 0.000 0.450 175 E N -0.270 119.871 120.200 -0.098 0.000 2.107 175 E HA -0.148 4.202 4.350 0.000 0.000 0.191 175 E C 2.281 178.746 176.600 -0.226 0.000 0.982 175 E CA 1.575 57.902 56.400 -0.122 0.000 0.809 175 E CB -0.273 29.360 29.700 -0.111 0.000 0.756 175 E HN 0.575 nan 8.360 nan 0.000 0.459 176 T N 1.917 116.213 114.554 -0.430 0.000 2.788 176 T HA -0.131 4.219 4.350 0.000 0.000 0.268 176 T C 1.915 176.460 174.700 -0.258 0.000 1.044 176 T CA 1.243 63.044 62.100 -0.499 0.000 1.139 176 T CB -0.121 68.161 68.868 -0.976 0.000 0.867 176 T HN 0.131 nan 8.240 nan 0.000 0.454 177 L N -0.240 120.879 121.223 -0.173 0.000 2.307 177 L HA 0.412 4.753 4.340 0.000 0.000 0.211 177 L C 1.940 178.790 176.870 -0.033 0.000 1.099 177 L CA 1.164 55.963 54.840 -0.067 0.000 0.816 177 L CB -0.708 41.351 42.059 -0.001 0.000 0.952 177 L HN -0.092 nan 8.230 nan 0.000 0.455 178 K N 0.364 120.745 120.400 -0.031 0.000 2.281 178 K HA -0.071 4.249 4.320 0.000 0.000 0.203 178 K C 1.671 178.255 176.600 -0.028 0.000 1.046 178 K CA 1.234 57.514 56.287 -0.011 0.000 0.938 178 K CB -0.013 32.486 32.500 -0.001 0.000 0.737 178 K HN 0.535 nan 8.250 nan 0.000 0.458 179 S N 0.172 115.841 115.700 -0.052 0.000 2.288 179 S HA -0.020 4.450 4.470 0.000 0.000 0.191 179 S C 0.345 174.923 174.600 -0.036 0.000 1.028 179 S CA 0.091 58.263 58.200 -0.048 0.000 1.030 179 S CB -0.153 63.006 63.200 -0.069 0.000 0.932 179 S HN 0.416 nan 8.310 nan 0.000 0.463 180 R N 0.000 120.475 120.500 -0.042 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 180 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535