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 1jsi_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWPGLVAG WYGFQHSNDQ GVGMAADSDS TQKAIDKITS DATA SEQUENCE KVNNIVDKMN KQYGIIDHEF SEIETRLNMI NNKIDDQIQD IWTYNAELLV DATA SEQUENCE LLENQKTLDE HDANVNNLYN KVKRALGSNA MEDGKGCFEL YHKcDDQcME DATA SEQUENCE TIRNGTYNRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 L N -0.659 120.535 121.223 -0.049 0.000 2.054 2 L HA -0.060 4.280 4.340 0.001 0.000 0.220 2 L C 2.302 178.947 176.870 -0.375 0.000 1.081 2 L CA 2.277 56.981 54.840 -0.226 0.000 0.780 2 L CB -0.552 41.338 42.059 -0.282 0.000 0.893 2 L HN 0.520 nan 8.230 nan 0.000 0.438 3 F N -1.002 118.938 119.950 -0.017 0.000 2.693 3 F HA 0.309 4.836 4.527 0.000 0.000 0.303 3 F C 1.840 177.648 175.800 0.014 0.000 1.097 3 F CA 0.453 58.449 58.000 -0.008 0.000 1.330 3 F CB -0.440 38.549 39.000 -0.019 0.000 1.067 3 F HN 0.167 nan 8.300 nan 0.000 0.565 4 G N 0.434 109.300 108.800 0.111 0.000 2.186 4 G HA2 -0.373 3.588 3.960 0.001 0.000 0.266 4 G HA3 -0.373 3.588 3.960 0.001 0.000 0.266 4 G C 1.185 176.185 174.900 0.167 0.000 0.982 4 G CA 0.631 45.800 45.100 0.115 0.000 0.670 4 G HN 0.567 nan 8.290 nan 0.000 0.533 5 A N -0.323 122.542 122.820 0.074 0.000 1.896 5 A HA 0.641 4.961 4.320 0.001 0.000 0.213 5 A C 1.238 178.661 177.584 -0.267 0.000 1.306 5 A CA 0.713 52.649 52.037 -0.169 0.000 0.626 5 A CB 0.020 18.922 19.000 -0.162 0.000 0.994 5 A HN 0.688 nan 8.150 nan 0.000 0.475 6 I N 0.493 120.963 120.570 -0.166 0.000 2.668 6 I HA 0.195 4.365 4.170 0.001 0.000 0.285 6 I C 1.283 177.323 176.117 -0.129 0.000 1.168 6 I CA 0.711 61.912 61.300 -0.165 0.000 1.424 6 I CB 0.603 38.540 38.000 -0.106 0.000 1.377 6 I HN 0.638 nan 8.210 nan 0.000 0.560 7 A N 4.408 127.139 122.820 -0.149 0.000 2.799 7 A HA -0.177 4.143 4.320 0.001 0.000 0.287 7 A C 0.895 178.429 177.584 -0.083 0.000 1.484 7 A CA 1.111 53.086 52.037 -0.105 0.000 0.813 7 A CB -2.081 16.875 19.000 -0.073 0.000 1.009 7 A HN 1.037 nan 8.150 nan 0.000 0.545 8 G N -1.162 107.569 108.800 -0.114 0.000 3.267 8 G HA2 0.496 4.456 3.960 0.001 0.000 0.200 8 G HA3 0.496 4.456 3.960 0.001 0.000 0.200 8 G C 0.654 175.537 174.900 -0.030 0.000 1.603 8 G CA 0.208 45.282 45.100 -0.045 0.000 0.753 8 G HN 1.179 nan 8.290 nan 0.000 0.755 9 F N 0.232 120.103 119.950 -0.131 0.000 2.748 9 F HA 0.486 5.013 4.527 0.001 0.000 0.299 9 F C 0.590 176.292 175.800 -0.163 0.000 1.154 9 F CA -0.115 57.798 58.000 -0.145 0.000 1.446 9 F CB -0.004 38.889 39.000 -0.177 0.000 1.112 9 F HN -0.129 nan 8.300 nan 0.000 0.584 10 I N 2.146 122.289 120.570 -0.712 0.000 2.442 10 I HA 0.146 4.317 4.170 0.001 0.000 0.279 10 I C 0.596 176.505 176.117 -0.345 0.000 1.081 10 I CA -0.296 60.638 61.300 -0.610 0.000 1.197 10 I CB 0.771 38.286 38.000 -0.809 0.000 1.394 10 I HN 0.185 nan 8.210 nan 0.000 0.488 11 E N 3.566 123.647 120.200 -0.200 0.000 2.171 11 E HA -0.112 4.238 4.350 0.001 0.000 0.197 11 E C 1.116 177.644 176.600 -0.119 0.000 0.997 11 E CA 0.694 57.020 56.400 -0.123 0.000 0.810 11 E CB 0.127 29.790 29.700 -0.062 0.000 0.738 11 E HN 0.738 nan 8.360 nan 0.000 0.467 12 G N -0.318 108.398 108.800 -0.139 0.000 2.694 12 G HA2 0.529 4.490 3.960 0.001 0.000 0.290 12 G HA3 0.529 4.490 3.960 0.001 0.000 0.290 12 G C -0.551 174.226 174.900 -0.206 0.000 1.386 12 G CA -0.346 44.684 45.100 -0.117 0.000 0.872 12 G HN 0.147 nan 8.290 nan 0.000 0.475 13 G N -1.481 107.232 108.800 -0.146 0.000 2.535 13 G HA2 0.518 4.478 3.960 0.001 0.000 0.303 13 G HA3 0.518 4.478 3.960 0.001 0.000 0.303 13 G C -1.164 173.734 174.900 -0.003 0.000 1.237 13 G CA -0.592 44.394 45.100 -0.190 0.000 0.986 13 G HN 0.402 nan 8.290 nan 0.000 0.494 14 W N 0.281 121.575 121.300 -0.010 0.000 2.471 14 W HA 0.388 5.048 4.660 0.000 0.000 0.318 14 W C -1.530 174.988 176.519 -0.001 0.000 1.034 14 W CA -2.361 54.981 57.345 -0.004 0.000 1.224 14 W CB 1.538 31.000 29.460 0.004 0.000 1.335 14 W HN 0.410 nan 8.180 nan 0.000 0.452 15 P HA -0.017 nan 4.420 nan 0.000 0.227 15 P C 1.422 178.777 177.300 0.092 0.000 1.161 15 P CA 1.019 64.187 63.100 0.112 0.000 0.788 15 P CB 0.368 32.111 31.700 0.072 0.000 0.822 16 G N 0.340 109.193 108.800 0.088 0.000 2.534 16 G HA2 -0.075 3.885 3.960 0.001 0.000 0.217 16 G HA3 -0.075 3.885 3.960 0.001 0.000 0.217 16 G C 0.590 175.526 174.900 0.059 0.000 1.128 16 G CA -0.085 45.032 45.100 0.028 0.000 0.784 16 G HN 0.248 nan 8.290 nan 0.000 0.542 17 L N 2.488 123.802 121.223 0.151 0.000 2.356 17 L HA 0.353 4.694 4.340 0.001 0.000 0.282 17 L C 1.399 178.325 176.870 0.094 0.000 1.132 17 L CA -0.342 54.600 54.840 0.169 0.000 0.923 17 L CB 1.017 43.267 42.059 0.318 0.000 1.278 17 L HN -0.004 nan 8.230 nan 0.000 0.436 18 V N 1.616 121.559 119.914 0.048 0.000 3.174 18 V HA 0.252 4.372 4.120 0.001 0.000 0.254 18 V C 1.813 177.891 176.094 -0.027 0.000 1.120 18 V CA 1.087 63.394 62.300 0.011 0.000 1.114 18 V CB -0.328 31.498 31.823 0.004 0.000 0.756 18 V HN 0.632 nan 8.190 nan 0.000 0.467 19 A N 0.750 123.557 122.820 -0.023 0.000 1.970 19 A HA 0.602 4.923 4.320 0.001 0.000 0.216 19 A C 1.421 178.921 177.584 -0.140 0.000 1.170 19 A CA 1.335 53.334 52.037 -0.062 0.000 0.645 19 A CB -0.605 18.379 19.000 -0.026 0.000 0.816 19 A HN 1.007 nan 8.150 nan 0.000 0.447 20 G N -4.089 104.631 108.800 -0.133 0.000 2.663 20 G HA2 0.391 4.352 3.960 0.001 0.000 0.299 20 G HA3 0.391 4.352 3.960 0.001 0.000 0.299 20 G C 0.008 174.785 174.900 -0.205 0.000 1.372 20 G CA -0.159 44.773 45.100 -0.281 0.000 0.781 20 G HN 0.048 nan 8.290 nan 0.000 0.491 21 W N -0.388 120.682 121.300 -0.384 0.000 2.418 21 W HA 0.180 4.840 4.660 0.000 0.000 0.292 21 W C 0.286 176.517 176.519 -0.480 0.000 1.213 21 W CA 0.658 57.646 57.345 -0.595 0.000 1.283 21 W CB -0.528 28.299 29.460 -1.055 0.000 1.119 21 W HN 0.341 nan 8.180 nan 0.000 0.542 22 Y N -0.718 119.692 120.300 0.184 0.000 2.485 22 Y HA 0.733 5.283 4.550 0.001 0.000 0.345 22 Y C 0.729 176.654 175.900 0.042 0.000 0.998 22 Y CA -0.820 57.308 58.100 0.048 0.000 1.059 22 Y CB 1.624 40.096 38.460 0.021 0.000 1.234 22 Y HN -0.156 nan 8.280 nan 0.000 0.461 23 G N 0.864 109.751 108.800 0.144 0.000 2.561 23 G HA2 0.630 4.590 3.960 0.001 0.000 0.310 23 G HA3 0.630 4.590 3.960 0.001 0.000 0.310 23 G C -2.285 172.674 174.900 0.099 0.000 1.292 23 G CA -0.915 44.287 45.100 0.170 0.000 0.811 23 G HN 0.331 nan 8.290 nan 0.000 0.482 24 F N -0.125 120.052 119.950 0.379 0.000 2.577 24 F HA 0.753 5.281 4.527 0.001 0.000 0.318 24 F C 0.182 176.122 175.800 0.234 0.000 1.065 24 F CA -0.724 57.492 58.000 0.360 0.000 0.929 24 F CB 2.694 41.833 39.000 0.231 0.000 1.237 24 F HN 0.457 nan 8.300 nan 0.000 0.468 25 Q N 3.020 123.029 119.800 0.347 0.000 2.304 25 Q HA 0.326 4.666 4.340 0.001 0.000 0.270 25 Q C -1.519 174.549 176.000 0.112 0.000 1.035 25 Q CA -0.735 55.050 55.803 -0.031 0.000 0.781 25 Q CB 1.714 30.132 28.738 -0.534 0.000 1.261 25 Q HN 0.883 nan 8.270 nan 0.000 0.444 26 H N 0.214 119.294 119.070 0.017 0.000 2.710 26 H HA 0.719 5.275 4.556 0.001 0.000 0.361 26 H C -1.390 173.937 175.328 -0.003 0.000 1.175 26 H CA -1.019 55.048 56.048 0.030 0.000 1.206 26 H CB 2.180 31.957 29.762 0.024 0.000 1.750 26 H HN 0.445 nan 8.280 nan 0.000 0.553 27 S N 1.990 117.715 115.700 0.041 0.000 2.750 27 S HA 0.280 4.751 4.470 0.001 0.000 0.276 27 S C -0.918 173.737 174.600 0.092 0.000 1.165 27 S CA -0.859 57.334 58.200 -0.011 0.000 1.047 27 S CB 0.786 63.971 63.200 -0.025 0.000 1.056 27 S HN 0.889 nan 8.310 nan 0.000 0.481 28 N N 0.619 119.388 118.700 0.116 0.000 3.278 28 N HA 0.436 5.176 4.740 0.001 0.000 0.307 28 N C -0.161 175.392 175.510 0.071 0.000 1.551 28 N CA -0.803 52.310 53.050 0.105 0.000 0.794 28 N CB -0.066 38.503 38.487 0.137 0.000 1.770 28 N HN 0.101 nan 8.380 nan 0.000 0.612 29 D N -0.159 120.278 120.400 0.062 0.000 2.133 29 D HA -0.170 4.470 4.640 0.001 0.000 0.195 29 D C 1.104 177.430 176.300 0.043 0.000 0.997 29 D CA 1.666 55.693 54.000 0.045 0.000 0.840 29 D CB -0.110 40.715 40.800 0.041 0.000 0.947 29 D HN 0.607 nan 8.370 nan 0.000 0.452 30 Q N -0.122 119.712 119.800 0.058 0.000 2.500 30 Q HA 0.231 4.571 4.340 0.001 0.000 0.213 30 Q C 1.015 177.048 176.000 0.056 0.000 0.974 30 Q CA 0.627 56.464 55.803 0.057 0.000 0.918 30 Q CB 0.389 29.167 28.738 0.066 0.000 0.980 30 Q HN 0.263 nan 8.270 nan 0.000 0.505 31 G N -0.688 108.140 108.800 0.046 0.000 2.331 31 G HA2 -0.028 3.933 3.960 0.001 0.000 0.402 31 G HA3 -0.028 3.933 3.960 0.001 0.000 0.402 31 G C -1.432 173.411 174.900 -0.095 0.000 1.275 31 G CA -0.834 44.261 45.100 -0.007 0.000 1.003 31 G HN -0.017 nan 8.290 nan 0.000 0.500 32 V N 0.120 119.928 119.914 -0.177 0.000 2.815 32 V HA 1.008 5.129 4.120 0.001 0.000 0.314 32 V C 0.862 176.736 176.094 -0.366 0.000 1.064 32 V CA 0.464 62.556 62.300 -0.348 0.000 0.952 32 V CB 1.448 33.132 31.823 -0.231 0.000 1.020 32 V HN 2.380 nan 8.190 nan 0.000 0.439 33 G N 3.091 111.581 108.800 -0.517 0.000 2.489 33 G HA2 0.637 4.597 3.960 0.001 0.000 0.291 33 G HA3 0.637 4.597 3.960 0.001 0.000 0.291 33 G C -1.458 173.317 174.900 -0.208 0.000 1.487 33 G CA -0.617 44.316 45.100 -0.278 0.000 0.795 33 G HN 0.887 nan 8.290 nan 0.000 0.513 34 M N -0.476 119.056 119.600 -0.113 0.000 2.593 34 M HA 0.940 5.420 4.480 0.001 0.000 0.290 34 M C -0.702 175.639 176.300 0.069 0.000 1.244 34 M CA -1.144 54.130 55.300 -0.043 0.000 0.857 34 M CB 2.443 34.893 32.600 -0.249 0.000 1.738 34 M HN 1.758 nan 8.290 nan 0.000 0.461 35 A N 1.215 124.139 122.820 0.172 0.000 2.589 35 A HA 0.892 5.213 4.320 0.001 0.000 0.296 35 A C -0.910 176.825 177.584 0.251 0.000 1.062 35 A CA -0.501 51.639 52.037 0.172 0.000 0.686 35 A CB 1.323 20.409 19.000 0.144 0.000 1.282 35 A HN 1.378 nan 8.150 nan 0.000 0.404 36 A N 0.638 123.568 122.820 0.184 0.000 2.425 36 A HA 0.508 4.828 4.320 0.001 0.000 0.242 36 A C -0.035 177.692 177.584 0.239 0.000 1.077 36 A CA 0.396 52.545 52.037 0.186 0.000 0.781 36 A CB -0.014 19.032 19.000 0.077 0.000 1.020 36 A HN 0.895 nan 8.150 nan 0.000 0.494 37 D N 0.966 121.528 120.400 0.269 0.000 2.347 37 D HA 0.399 5.040 4.640 0.001 0.000 0.235 37 D C 0.965 177.389 176.300 0.206 0.000 1.149 37 D CA 0.115 54.311 54.000 0.328 0.000 0.850 37 D CB 0.826 41.845 40.800 0.365 0.000 1.061 37 D HN 0.284 nan 8.370 nan 0.000 0.487 38 S N 2.876 118.668 115.700 0.153 0.000 2.356 38 S HA -0.198 4.273 4.470 0.001 0.000 0.223 38 S C 1.373 176.034 174.600 0.101 0.000 1.032 38 S CA 1.251 59.506 58.200 0.092 0.000 1.005 38 S CB -0.264 62.973 63.200 0.062 0.000 0.867 38 S HN 0.780 nan 8.310 nan 0.000 0.449 39 D N 1.670 122.142 120.400 0.121 0.000 2.108 39 D HA -0.156 4.484 4.640 0.001 0.000 0.190 39 D C 2.204 178.588 176.300 0.140 0.000 0.995 39 D CA 2.242 56.310 54.000 0.113 0.000 0.834 39 D CB -0.372 40.495 40.800 0.111 0.000 0.967 39 D HN 0.421 nan 8.370 nan 0.000 0.446 40 S N -1.367 114.445 115.700 0.187 0.000 2.368 40 S HA -0.176 4.295 4.470 0.001 0.000 0.225 40 S C 2.141 176.966 174.600 0.376 0.000 1.030 40 S CA 1.784 60.130 58.200 0.245 0.000 0.999 40 S CB -1.084 62.256 63.200 0.233 0.000 0.844 40 S HN 0.314 nan 8.310 nan 0.000 0.459 41 T N 1.706 116.451 114.554 0.318 0.000 2.737 41 T HA -0.087 4.263 4.350 0.001 0.000 0.265 41 T C 1.981 176.740 174.700 0.098 0.000 1.038 41 T CA 1.691 63.893 62.100 0.169 0.000 1.144 41 T CB -0.508 68.333 68.868 -0.045 0.000 0.866 41 T HN 0.453 nan 8.240 nan 0.000 0.434 42 Q N 1.219 121.057 119.800 0.064 0.000 2.124 42 Q HA -0.007 4.333 4.340 0.001 0.000 0.202 42 Q C 2.081 178.131 176.000 0.083 0.000 0.977 42 Q CA 1.577 57.400 55.803 0.033 0.000 0.850 42 Q CB -0.155 28.597 28.738 0.024 0.000 0.901 42 Q HN 0.425 nan 8.270 nan 0.000 0.429 43 K N -0.725 119.746 120.400 0.119 0.000 2.097 43 K HA -0.060 4.260 4.320 0.001 0.000 0.206 43 K C 1.967 178.661 176.600 0.156 0.000 1.049 43 K CA 1.110 57.467 56.287 0.116 0.000 0.933 43 K CB -0.191 32.373 32.500 0.106 0.000 0.717 43 K HN 0.261 nan 8.250 nan 0.000 0.442 44 A N 1.203 124.180 122.820 0.263 0.000 1.929 44 A HA -0.088 4.233 4.320 0.001 0.000 0.216 44 A C 2.069 179.891 177.584 0.397 0.000 1.176 44 A CA 1.028 53.274 52.037 0.349 0.000 0.628 44 A CB -0.453 18.924 19.000 0.629 0.000 0.816 44 A HN 0.151 nan 8.150 nan 0.000 0.444 45 I N 0.097 120.867 120.570 0.334 0.000 2.226 45 I HA -0.245 3.925 4.170 0.001 0.000 0.245 45 I C 1.781 177.990 176.117 0.154 0.000 1.100 45 I CA 1.471 62.904 61.300 0.222 0.000 1.374 45 I CB -0.416 37.559 38.000 -0.043 0.000 1.057 45 I HN 0.269 nan 8.210 nan 0.000 0.413 46 D N 1.051 121.514 120.400 0.106 0.000 2.117 46 D HA -0.162 4.479 4.640 0.001 0.000 0.197 46 D C 2.158 178.502 176.300 0.074 0.000 0.987 46 D CA 1.208 55.252 54.000 0.072 0.000 0.829 46 D CB -0.214 40.618 40.800 0.054 0.000 0.961 46 D HN 0.330 nan 8.370 nan 0.000 0.460 47 K N 0.078 120.527 120.400 0.082 0.000 2.026 47 K HA -0.114 4.207 4.320 0.001 0.000 0.208 47 K C 2.160 178.790 176.600 0.050 0.000 1.048 47 K CA 0.537 56.855 56.287 0.052 0.000 0.929 47 K CB -0.190 32.329 32.500 0.032 0.000 0.713 47 K HN 0.068 nan 8.250 nan 0.000 0.439 48 I N 1.568 122.186 120.570 0.080 0.000 2.315 48 I HA -0.204 3.967 4.170 0.001 0.000 0.248 48 I C 1.829 177.998 176.117 0.087 0.000 1.117 48 I CA 1.699 63.044 61.300 0.074 0.000 1.404 48 I CB -0.353 37.716 38.000 0.115 0.000 1.071 48 I HN 0.090 nan 8.210 nan 0.000 0.419 49 T N -0.704 113.913 114.554 0.104 0.000 2.746 49 T HA -0.177 4.173 4.350 0.001 0.000 0.267 49 T C 2.103 176.833 174.700 0.051 0.000 1.039 49 T CA 1.755 63.901 62.100 0.077 0.000 1.142 49 T CB -0.412 68.496 68.868 0.067 0.000 0.866 49 T HN 0.412 nan 8.240 nan 0.000 0.444 50 S N 0.505 116.232 115.700 0.045 0.000 2.368 50 S HA -0.100 4.370 4.470 0.001 0.000 0.225 50 S C 2.092 176.709 174.600 0.027 0.000 1.030 50 S CA 1.417 59.636 58.200 0.032 0.000 0.999 50 S CB -0.241 62.977 63.200 0.029 0.000 0.844 50 S HN 0.480 nan 8.310 nan 0.000 0.459 51 K N 0.474 120.891 120.400 0.028 0.000 2.057 51 K HA -0.061 4.259 4.320 0.001 0.000 0.207 51 K C 1.945 178.559 176.600 0.023 0.000 1.049 51 K CA 1.590 57.889 56.287 0.020 0.000 0.931 51 K CB -0.308 32.199 32.500 0.012 0.000 0.714 51 K HN 0.301 nan 8.250 nan 0.000 0.440 52 V N 2.406 122.339 119.914 0.030 0.000 2.287 52 V HA -0.281 3.840 4.120 0.001 0.000 0.248 52 V C 2.005 178.112 176.094 0.022 0.000 1.053 52 V CA 2.009 64.326 62.300 0.028 0.000 1.027 52 V CB -0.680 31.166 31.823 0.038 0.000 0.646 52 V HN 0.418 nan 8.190 nan 0.000 0.447 53 N N 0.700 119.414 118.700 0.022 0.000 2.120 53 N HA -0.143 4.597 4.740 0.001 0.000 0.188 53 N C 1.669 177.187 175.510 0.014 0.000 1.024 53 N CA 1.410 54.470 53.050 0.017 0.000 0.852 53 N CB -0.599 37.898 38.487 0.017 0.000 1.003 53 N HN 0.497 nan 8.380 nan 0.000 0.424 54 N N 1.035 119.745 118.700 0.017 0.000 2.188 54 N HA 0.005 4.746 4.740 0.001 0.000 0.184 54 N C 1.916 177.437 175.510 0.018 0.000 1.018 54 N CA 0.410 53.470 53.050 0.017 0.000 0.858 54 N CB -0.083 38.415 38.487 0.019 0.000 0.989 54 N HN 0.312 nan 8.380 nan 0.000 0.426 55 I N 0.569 121.150 120.570 0.018 0.000 2.179 55 I HA -0.212 3.958 4.170 0.001 0.000 0.242 55 I C 2.125 178.249 176.117 0.012 0.000 1.088 55 I CA 0.796 62.107 61.300 0.019 0.000 1.357 55 I CB -0.268 37.742 38.000 0.017 0.000 1.051 55 I HN -0.107 nan 8.210 nan 0.000 0.409 56 V N 0.961 120.879 119.914 0.007 0.000 2.332 56 V HA -0.345 3.775 4.120 0.001 0.000 0.248 56 V C 2.195 178.283 176.094 -0.009 0.000 1.055 56 V CA 2.451 64.749 62.300 -0.004 0.000 1.038 56 V CB -0.666 31.155 31.823 -0.003 0.000 0.651 56 V HN 0.485 nan 8.190 nan 0.000 0.450 57 D N -0.261 120.138 120.400 -0.002 0.000 2.117 57 D HA -0.184 4.456 4.640 0.001 0.000 0.197 57 D C 2.123 178.422 176.300 -0.002 0.000 0.987 57 D CA 1.225 55.223 54.000 -0.003 0.000 0.829 57 D CB -0.042 40.761 40.800 0.004 0.000 0.961 57 D HN 0.187 nan 8.370 nan 0.000 0.460 58 K N -0.789 119.617 120.400 0.011 0.000 2.217 58 K HA 0.129 4.449 4.320 0.001 0.000 0.202 58 K C 1.512 178.119 176.600 0.012 0.000 1.051 58 K CA 0.759 57.061 56.287 0.025 0.000 0.952 58 K CB 0.130 32.658 32.500 0.047 0.000 0.736 58 K HN 0.258 nan 8.250 nan 0.000 0.453 59 M N 0.083 119.677 119.600 -0.009 0.000 2.333 59 M HA 0.075 4.555 4.480 0.001 0.000 0.257 59 M C 0.612 176.844 176.300 -0.113 0.000 1.078 59 M CA 0.370 55.641 55.300 -0.048 0.000 1.005 59 M CB -0.028 32.572 32.600 -0.001 0.000 1.444 59 M HN 0.276 nan 8.290 nan 0.000 0.496 60 N N 0.779 119.424 118.700 -0.091 0.000 2.461 60 N HA -0.041 4.699 4.740 0.001 0.000 0.188 60 N C 0.591 176.014 175.510 -0.145 0.000 1.134 60 N CA -0.037 52.948 53.050 -0.109 0.000 0.878 60 N CB 0.284 38.728 38.487 -0.072 0.000 0.972 60 N HN 0.197 nan 8.380 nan 0.000 0.456 61 K N 2.251 122.547 120.400 -0.173 0.000 2.322 61 K HA -0.019 4.301 4.320 0.001 0.000 0.283 61 K C 0.236 176.671 176.600 -0.276 0.000 1.042 61 K CA -0.550 55.629 56.287 -0.181 0.000 0.958 61 K CB 0.764 33.177 32.500 -0.145 0.000 0.984 61 K HN 0.258 nan 8.250 nan 0.000 0.473 62 Q N 3.453 123.114 119.800 -0.231 0.000 2.260 62 Q HA 0.169 4.510 4.340 0.001 0.000 0.238 62 Q C -1.145 174.728 176.000 -0.212 0.000 0.948 62 Q CA -0.681 54.936 55.803 -0.310 0.000 0.895 62 Q CB 0.723 29.318 28.738 -0.238 0.000 1.218 62 Q HN 0.584 nan 8.270 nan 0.000 0.470 63 Y N -1.907 118.304 120.300 -0.149 0.000 2.485 63 Y HA 0.769 5.319 4.550 0.000 0.000 0.345 63 Y C -0.273 175.613 175.900 -0.024 0.000 0.998 63 Y CA -1.313 56.746 58.100 -0.067 0.000 1.059 63 Y CB 1.319 39.761 38.460 -0.030 0.000 1.234 63 Y HN 0.733 nan 8.280 nan 0.000 0.461 64 G N 3.068 112.003 108.800 0.225 0.000 2.368 64 G HA2 0.635 4.595 3.960 0.001 0.000 0.320 64 G HA3 0.635 4.595 3.960 0.001 0.000 0.320 64 G C -1.327 173.678 174.900 0.176 0.000 1.158 64 G CA -0.871 44.315 45.100 0.143 0.000 0.912 64 G HN 0.705 nan 8.290 nan 0.000 0.456 65 I N 2.884 123.537 120.570 0.138 0.000 2.439 65 I HA 0.328 4.499 4.170 0.001 0.000 0.285 65 I C -0.502 175.611 176.117 -0.007 0.000 1.021 65 I CA -0.546 60.817 61.300 0.105 0.000 1.091 65 I CB 2.055 40.148 38.000 0.154 0.000 1.242 65 I HN 0.224 nan 8.210 nan 0.000 0.439 66 I N 4.839 125.333 120.570 -0.127 0.000 2.392 66 I HA 0.160 4.330 4.170 0.001 0.000 0.295 66 I C 0.150 176.003 176.117 -0.440 0.000 0.985 66 I CA -0.366 60.734 61.300 -0.333 0.000 1.221 66 I CB 1.484 39.168 38.000 -0.527 0.000 1.366 66 I HN 0.500 nan 8.210 nan 0.000 0.467 67 D N 5.776 126.016 120.400 -0.266 0.000 2.688 67 D HA 0.072 4.712 4.640 0.001 0.000 0.228 67 D C 0.145 176.321 176.300 -0.206 0.000 1.116 67 D CA -0.114 53.793 54.000 -0.155 0.000 1.023 67 D CB -0.339 40.419 40.800 -0.070 0.000 1.100 67 D HN 0.344 nan 8.370 nan 0.000 0.487 68 H N 0.592 119.586 119.070 -0.127 0.000 3.016 68 H HA 0.075 4.631 4.556 0.001 0.000 0.345 68 H C 0.520 175.506 175.328 -0.571 0.000 1.066 68 H CA 0.438 56.272 56.048 -0.357 0.000 1.390 68 H CB 0.618 30.087 29.762 -0.487 0.000 1.344 68 H HN 0.273 nan 8.280 nan 0.000 0.605 69 E N 1.893 121.837 120.200 -0.427 0.000 2.216 69 E HA 0.308 4.659 4.350 0.001 0.000 0.279 69 E C -0.908 175.338 176.600 -0.590 0.000 0.997 69 E CA -0.400 55.785 56.400 -0.358 0.000 0.817 69 E CB 1.052 30.658 29.700 -0.156 0.000 1.096 69 E HN 0.287 nan 8.360 nan 0.000 0.393 70 F N 0.723 120.701 119.950 0.047 0.000 2.551 70 F HA 0.234 4.761 4.527 0.000 0.000 0.316 70 F C 0.745 176.558 175.800 0.021 0.000 1.089 70 F CA -0.913 57.105 58.000 0.030 0.000 0.915 70 F CB 1.721 40.737 39.000 0.028 0.000 1.186 70 F HN 0.388 nan 8.300 nan 0.000 0.456 71 S N 0.882 116.705 115.700 0.206 0.000 2.640 71 S HA 0.199 4.670 4.470 0.001 0.000 0.262 71 S C 0.969 175.632 174.600 0.104 0.000 1.232 71 S CA -0.534 57.736 58.200 0.116 0.000 0.988 71 S CB 0.664 63.913 63.200 0.082 0.000 1.034 71 S HN 0.630 nan 8.310 nan 0.000 0.569 72 E N 0.765 121.004 120.200 0.065 0.000 2.118 72 E HA -0.129 4.221 4.350 0.001 0.000 0.195 72 E C 1.583 178.205 176.600 0.037 0.000 0.992 72 E CA 1.426 57.854 56.400 0.047 0.000 0.804 72 E CB -0.542 29.177 29.700 0.033 0.000 0.741 72 E HN 0.826 nan 8.360 nan 0.000 0.458 73 I N -1.275 119.317 120.570 0.037 0.000 3.826 73 I HA 0.195 4.365 4.170 0.001 0.000 0.319 73 I C 0.224 176.352 176.117 0.020 0.000 1.394 73 I CA 0.219 61.533 61.300 0.023 0.000 1.197 73 I CB -0.084 37.927 38.000 0.019 0.000 1.096 73 I HN -0.219 nan 8.210 nan 0.000 0.409 74 E N 1.102 121.319 120.200 0.028 0.000 3.157 74 E HA 0.046 4.396 4.350 0.001 0.000 0.203 74 E C 1.321 177.861 176.600 -0.100 0.000 0.982 74 E CA 0.188 56.586 56.400 -0.004 0.000 1.217 74 E CB 0.684 30.448 29.700 0.106 0.000 1.123 74 E HN 0.574 nan 8.360 nan 0.000 0.457 75 T N -1.487 113.026 114.554 -0.069 0.000 2.833 75 T HA -0.143 4.207 4.350 0.001 0.000 0.269 75 T C 1.846 176.461 174.700 -0.141 0.000 1.054 75 T CA 0.766 62.811 62.100 -0.092 0.000 1.135 75 T CB 0.008 68.849 68.868 -0.044 0.000 0.869 75 T HN 0.097 nan 8.240 nan 0.000 0.466 76 R N 0.103 120.528 120.500 -0.126 0.000 2.073 76 R HA 0.205 4.545 4.340 0.001 0.000 0.229 76 R C 2.437 178.620 176.300 -0.195 0.000 1.120 76 R CA 1.007 57.032 56.100 -0.126 0.000 0.967 76 R CB -0.613 29.636 30.300 -0.084 0.000 0.862 76 R HN 0.263 nan 8.270 nan 0.000 0.436 77 L N 1.673 122.745 121.223 -0.252 0.000 2.079 77 L HA -0.181 4.160 4.340 0.001 0.000 0.210 77 L C 1.703 178.178 176.870 -0.658 0.000 1.081 77 L CA 1.787 56.415 54.840 -0.353 0.000 0.752 77 L CB -0.811 41.069 42.059 -0.299 0.000 0.896 77 L HN 0.215 nan 8.230 nan 0.000 0.433 78 N N -1.321 116.858 118.700 -0.870 0.000 2.084 78 N HA -0.224 4.517 4.740 0.001 0.000 0.190 78 N C 1.901 177.201 175.510 -0.350 0.000 1.030 78 N CA 1.525 54.032 53.050 -0.905 0.000 0.849 78 N CB -0.100 38.072 38.487 -0.526 0.000 1.012 78 N HN 0.381 nan 8.380 nan 0.000 0.423 79 M N 0.325 119.787 119.600 -0.230 0.000 2.175 79 M HA -0.108 4.372 4.480 0.001 0.000 0.264 79 M C 2.013 178.252 176.300 -0.101 0.000 1.063 79 M CA 1.128 56.356 55.300 -0.120 0.000 1.119 79 M CB -0.168 32.378 32.600 -0.090 0.000 1.377 79 M HN 0.240 nan 8.290 nan 0.000 0.415 80 I N 0.278 120.771 120.570 -0.129 0.000 2.226 80 I HA -0.315 3.855 4.170 0.001 0.000 0.245 80 I C 2.200 178.283 176.117 -0.056 0.000 1.100 80 I CA 1.321 62.570 61.300 -0.085 0.000 1.374 80 I CB -0.560 37.386 38.000 -0.090 0.000 1.057 80 I HN 0.371 nan 8.210 nan 0.000 0.413 81 N N 1.292 119.948 118.700 -0.074 0.000 2.120 81 N HA -0.200 4.540 4.740 0.001 0.000 0.188 81 N C 1.600 177.145 175.510 0.058 0.000 1.024 81 N CA 1.566 54.637 53.050 0.036 0.000 0.852 81 N CB -0.125 38.447 38.487 0.141 0.000 1.003 81 N HN 0.178 nan 8.380 nan 0.000 0.424 82 N N 0.536 119.252 118.700 0.027 0.000 2.166 82 N HA -0.165 4.575 4.740 0.001 0.000 0.186 82 N C 1.465 176.986 175.510 0.019 0.000 1.019 82 N CA 0.766 53.839 53.050 0.038 0.000 0.856 82 N CB -0.293 38.207 38.487 0.022 0.000 0.993 82 N HN 0.492 nan 8.380 nan 0.000 0.426 83 K N 1.107 121.506 120.400 -0.003 0.000 2.057 83 K HA -0.052 4.268 4.320 0.001 0.000 0.207 83 K C 1.975 178.570 176.600 -0.008 0.000 1.049 83 K CA 0.913 57.194 56.287 -0.011 0.000 0.931 83 K CB -0.113 32.373 32.500 -0.024 0.000 0.714 83 K HN 0.067 nan 8.250 nan 0.000 0.440 84 I N 1.670 122.241 120.570 0.002 0.000 2.127 84 I HA -0.302 3.868 4.170 0.001 0.000 0.241 84 I C 1.895 178.013 176.117 0.001 0.000 1.075 84 I CA 1.487 62.789 61.300 0.003 0.000 1.334 84 I CB -0.496 37.520 38.000 0.027 0.000 1.040 84 I HN 0.224 nan 8.210 nan 0.000 0.405 85 D N 1.013 121.430 120.400 0.029 0.000 2.104 85 D HA -0.190 4.450 4.640 0.001 0.000 0.194 85 D C 1.809 178.115 176.300 0.010 0.000 0.994 85 D CA 1.391 55.409 54.000 0.030 0.000 0.830 85 D CB -0.518 40.327 40.800 0.074 0.000 0.959 85 D HN 0.322 nan 8.370 nan 0.000 0.452 86 D N 0.340 120.749 120.400 0.015 0.000 2.123 86 D HA -0.126 4.515 4.640 0.001 0.000 0.196 86 D C 2.148 178.443 176.300 -0.009 0.000 0.992 86 D CA 0.851 54.858 54.000 0.012 0.000 0.833 86 D CB -0.110 40.696 40.800 0.010 0.000 0.954 86 D HN 0.168 nan 8.370 nan 0.000 0.455 87 Q N 0.138 119.919 119.800 -0.031 0.000 2.123 87 Q HA 0.027 4.368 4.340 0.001 0.000 0.199 87 Q C 2.610 178.558 176.000 -0.087 0.000 0.966 87 Q CA 0.251 56.020 55.803 -0.056 0.000 0.845 87 Q CB -0.157 28.543 28.738 -0.064 0.000 0.907 87 Q HN 0.423 nan 8.270 nan 0.000 0.439 88 I N 0.762 121.270 120.570 -0.104 0.000 2.127 88 I HA -0.347 3.824 4.170 0.001 0.000 0.241 88 I C 2.707 178.739 176.117 -0.141 0.000 1.075 88 I CA 1.485 62.682 61.300 -0.173 0.000 1.334 88 I CB -0.302 37.533 38.000 -0.274 0.000 1.040 88 I HN 0.300 nan 8.210 nan 0.000 0.405 89 Q N 0.767 120.512 119.800 -0.093 0.000 2.020 89 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 89 Q C 1.787 177.863 176.000 0.126 0.000 0.982 89 Q CA 2.134 57.986 55.803 0.081 0.000 0.838 89 Q CB 0.022 28.831 28.738 0.118 0.000 0.899 89 Q HN 0.418 nan 8.270 nan 0.000 0.423 90 D N 0.198 120.633 120.400 0.058 0.000 2.144 90 D HA -0.136 4.505 4.640 0.001 0.000 0.199 90 D C 1.840 178.179 176.300 0.064 0.000 0.984 90 D CA 1.070 55.106 54.000 0.061 0.000 0.834 90 D CB -0.121 40.687 40.800 0.014 0.000 0.955 90 D HN 0.341 nan 8.370 nan 0.000 0.465 91 I N -0.815 119.740 120.570 -0.024 0.000 2.163 91 I HA -0.211 3.959 4.170 0.001 0.000 0.240 91 I C 2.123 178.223 176.117 -0.029 0.000 1.081 91 I CA 0.918 62.158 61.300 -0.099 0.000 1.353 91 I CB -0.268 37.555 38.000 -0.296 0.000 1.054 91 I HN 0.093 nan 8.210 nan 0.000 0.407 92 W N 0.841 122.189 121.300 0.079 0.000 2.363 92 W HA -0.184 4.476 4.660 0.000 0.000 0.296 92 W C 2.745 179.343 176.519 0.131 0.000 1.212 92 W CA 1.161 58.581 57.345 0.125 0.000 1.260 92 W CB -0.582 28.997 29.460 0.200 0.000 1.131 92 W HN 0.006 nan 8.180 nan 0.000 0.530 93 T N -0.653 114.109 114.554 0.347 0.000 2.788 93 T HA -0.300 4.051 4.350 0.001 0.000 0.268 93 T C 1.296 176.110 174.700 0.190 0.000 1.044 93 T CA 1.589 63.833 62.100 0.239 0.000 1.139 93 T CB -0.682 68.299 68.868 0.188 0.000 0.867 93 T HN 0.231 nan 8.240 nan 0.000 0.454 94 Y N 2.828 123.174 120.300 0.077 0.000 2.145 94 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 94 Y C 2.171 178.100 175.900 0.047 0.000 1.145 94 Y CA 1.308 59.431 58.100 0.037 0.000 1.148 94 Y CB -0.499 37.956 38.460 -0.009 0.000 0.981 94 Y HN 0.095 nan 8.280 nan 0.000 0.507 95 N N 0.726 119.450 118.700 0.039 0.000 2.104 95 N HA -0.194 4.546 4.740 0.001 0.000 0.190 95 N C 2.020 177.527 175.510 -0.005 0.000 1.024 95 N CA 1.624 54.660 53.050 -0.022 0.000 0.853 95 N CB -0.938 37.626 38.487 0.128 0.000 1.008 95 N HN 0.546 nan 8.380 nan 0.000 0.424 96 A N 1.501 124.384 122.820 0.106 0.000 1.858 96 A HA -0.165 4.156 4.320 0.001 0.000 0.216 96 A C 2.125 179.705 177.584 -0.006 0.000 1.190 96 A CA 1.544 53.629 52.037 0.081 0.000 0.617 96 A CB -0.651 18.422 19.000 0.121 0.000 0.827 96 A HN 0.340 nan 8.150 nan 0.000 0.443 97 E N -0.432 119.746 120.200 -0.037 0.000 2.058 97 E HA -0.162 4.188 4.350 0.001 0.000 0.194 97 E C 1.952 178.477 176.600 -0.125 0.000 0.997 97 E CA 1.066 57.426 56.400 -0.065 0.000 0.801 97 E CB -0.229 29.441 29.700 -0.049 0.000 0.746 97 E HN 0.409 nan 8.360 nan 0.000 0.450 98 L N 0.608 121.673 121.223 -0.263 0.000 2.093 98 L HA -0.135 4.206 4.340 0.001 0.000 0.208 98 L C 2.523 179.305 176.870 -0.148 0.000 1.085 98 L CA 0.925 55.603 54.840 -0.271 0.000 0.755 98 L CB -0.861 40.877 42.059 -0.535 0.000 0.904 98 L HN 0.241 nan 8.230 nan 0.000 0.435 99 L N -0.409 120.746 121.223 -0.113 0.000 2.012 99 L HA -0.171 4.170 4.340 0.001 0.000 0.210 99 L C 2.448 179.299 176.870 -0.032 0.000 1.073 99 L CA 1.660 56.471 54.840 -0.047 0.000 0.748 99 L CB -0.600 41.455 42.059 -0.007 0.000 0.891 99 L HN -0.058 nan 8.230 nan 0.000 0.431 100 V N -0.406 119.490 119.914 -0.030 0.000 2.307 100 V HA -0.280 3.840 4.120 0.001 0.000 0.245 100 V C 2.571 178.651 176.094 -0.022 0.000 1.045 100 V CA 1.932 64.221 62.300 -0.018 0.000 1.024 100 V CB -0.496 31.320 31.823 -0.011 0.000 0.651 100 V HN 0.441 nan 8.190 nan 0.000 0.449 101 L N -1.005 120.197 121.223 -0.035 0.000 2.017 101 L HA -0.191 4.150 4.340 0.001 0.000 0.208 101 L C 2.423 179.278 176.870 -0.025 0.000 1.073 101 L CA 1.211 56.033 54.840 -0.029 0.000 0.745 101 L CB -0.577 41.460 42.059 -0.037 0.000 0.894 101 L HN 0.295 nan 8.230 nan 0.000 0.432 102 L N -0.595 120.609 121.223 -0.032 0.000 2.072 102 L HA -0.139 4.202 4.340 0.001 0.000 0.205 102 L C 2.639 179.501 176.870 -0.014 0.000 1.079 102 L CA 1.565 56.392 54.840 -0.022 0.000 0.752 102 L CB -0.883 41.160 42.059 -0.027 0.000 0.906 102 L HN 0.173 nan 8.230 nan 0.000 0.436 103 E N -0.408 119.784 120.200 -0.014 0.000 2.150 103 E HA -0.145 4.205 4.350 0.001 0.000 0.193 103 E C 1.944 178.537 176.600 -0.012 0.000 0.985 103 E CA 0.524 56.917 56.400 -0.011 0.000 0.814 103 E CB -0.309 29.387 29.700 -0.007 0.000 0.752 103 E HN 0.447 nan 8.360 nan 0.000 0.466 104 N N 1.025 119.718 118.700 -0.011 0.000 2.104 104 N HA -0.180 4.560 4.740 0.001 0.000 0.190 104 N C 1.814 177.320 175.510 -0.007 0.000 1.024 104 N CA 1.057 54.102 53.050 -0.009 0.000 0.853 104 N CB -0.299 38.183 38.487 -0.008 0.000 1.008 104 N HN 0.132 nan 8.380 nan 0.000 0.424 105 Q N 1.395 121.192 119.800 -0.005 0.000 2.050 105 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 105 Q C 1.610 177.615 176.000 0.009 0.000 0.980 105 Q CA 1.636 57.441 55.803 0.002 0.000 0.840 105 Q CB -0.058 28.681 28.738 0.001 0.000 0.898 105 Q HN 0.277 nan 8.270 nan 0.000 0.424 106 K N -0.948 119.454 120.400 0.002 0.000 2.057 106 K HA -0.095 4.225 4.320 0.001 0.000 0.207 106 K C 2.171 178.752 176.600 -0.031 0.000 1.049 106 K CA 1.691 57.980 56.287 0.002 0.000 0.931 106 K CB -0.267 32.231 32.500 -0.004 0.000 0.714 106 K HN 0.222 nan 8.250 nan 0.000 0.440 107 T N 2.043 116.568 114.554 -0.049 0.000 2.684 107 T HA -0.121 4.230 4.350 0.001 0.000 0.267 107 T C 1.861 176.512 174.700 -0.082 0.000 1.036 107 T CA 1.183 63.219 62.100 -0.107 0.000 1.148 107 T CB -0.241 68.589 68.868 -0.064 0.000 0.863 107 T HN 0.105 nan 8.240 nan 0.000 0.436 108 L N 0.862 122.088 121.223 0.006 0.000 2.046 108 L HA -0.116 4.224 4.340 0.001 0.000 0.208 108 L C 2.447 179.345 176.870 0.048 0.000 1.077 108 L CA 1.183 56.054 54.840 0.052 0.000 0.747 108 L CB -0.582 41.490 42.059 0.023 0.000 0.896 108 L HN 0.172 nan 8.230 nan 0.000 0.432 109 D N -0.377 120.053 120.400 0.050 0.000 2.224 109 D HA -0.183 4.457 4.640 0.001 0.000 0.205 109 D C 2.024 178.336 176.300 0.020 0.000 0.965 109 D CA 0.923 55.006 54.000 0.138 0.000 0.852 109 D CB 0.130 41.064 40.800 0.225 0.000 0.947 109 D HN 0.408 nan 8.370 nan 0.000 0.494 110 E N -0.075 120.060 120.200 -0.108 0.000 2.072 110 E HA -0.181 4.170 4.350 0.001 0.000 0.191 110 E C 1.885 178.309 176.600 -0.294 0.000 0.985 110 E CA 0.832 57.076 56.400 -0.260 0.000 0.801 110 E CB 0.120 29.662 29.700 -0.264 0.000 0.750 110 E HN 0.300 nan 8.360 nan 0.000 0.452 111 H N 0.269 119.251 119.070 -0.146 0.000 2.353 111 H HA -0.126 4.430 4.556 0.001 0.000 0.300 111 H C 1.841 177.057 175.328 -0.186 0.000 1.090 111 H CA 1.627 57.616 56.048 -0.099 0.000 1.327 111 H CB -0.220 29.474 29.762 -0.113 0.000 1.383 111 H HN 0.321 nan 8.280 nan 0.000 0.508 112 D N 0.625 121.007 120.400 -0.030 0.000 2.104 112 D HA -0.101 4.540 4.640 0.001 0.000 0.194 112 D C 2.278 178.453 176.300 -0.207 0.000 0.994 112 D CA 1.364 55.332 54.000 -0.053 0.000 0.830 112 D CB -0.148 40.712 40.800 0.100 0.000 0.959 112 D HN 0.303 nan 8.370 nan 0.000 0.452 113 A N 0.363 122.862 122.820 -0.536 0.000 1.930 113 A HA -0.174 4.147 4.320 0.001 0.000 0.217 113 A C 2.071 179.349 177.584 -0.509 0.000 1.175 113 A CA 1.432 52.905 52.037 -0.940 0.000 0.627 113 A CB -0.561 17.437 19.000 -1.670 0.000 0.815 113 A HN 0.222 nan 8.150 nan 0.000 0.443 114 N N 0.200 118.617 118.700 -0.471 0.000 2.223 114 N HA -0.111 4.629 4.740 0.001 0.000 0.185 114 N C 1.652 176.823 175.510 -0.566 0.000 1.016 114 N CA 1.536 54.279 53.050 -0.512 0.000 0.863 114 N CB -0.481 37.614 38.487 -0.653 0.000 0.983 114 N HN 0.290 nan 8.380 nan 0.000 0.429 115 V N 1.425 121.019 119.914 -0.533 0.000 2.379 115 V HA -0.167 3.954 4.120 0.001 0.000 0.245 115 V C 2.165 178.165 176.094 -0.156 0.000 1.044 115 V CA 1.442 63.522 62.300 -0.367 0.000 1.036 115 V CB -0.661 30.999 31.823 -0.273 0.000 0.664 115 V HN 0.301 nan 8.190 nan 0.000 0.453 116 N N 1.031 119.667 118.700 -0.107 0.000 2.120 116 N HA -0.181 4.559 4.740 0.001 0.000 0.188 116 N C 1.605 177.166 175.510 0.086 0.000 1.024 116 N CA 1.743 54.826 53.050 0.055 0.000 0.852 116 N CB -0.275 38.268 38.487 0.094 0.000 1.003 116 N HN 0.411 nan 8.380 nan 0.000 0.424 117 N N 0.163 118.841 118.700 -0.036 0.000 2.223 117 N HA -0.125 4.615 4.740 0.001 0.000 0.185 117 N C 1.575 177.095 175.510 0.018 0.000 1.016 117 N CA 0.566 53.608 53.050 -0.013 0.000 0.863 117 N CB -0.415 38.023 38.487 -0.082 0.000 0.983 117 N HN 0.312 nan 8.380 nan 0.000 0.429 118 L N -0.018 121.192 121.223 -0.022 0.000 2.072 118 L HA -0.080 4.260 4.340 0.001 0.000 0.205 118 L C 2.178 179.104 176.870 0.093 0.000 1.079 118 L CA 1.404 56.242 54.840 -0.003 0.000 0.752 118 L CB -0.897 41.097 42.059 -0.107 0.000 0.906 118 L HN 0.109 nan 8.230 nan 0.000 0.436 119 Y N 0.370 120.692 120.300 0.038 0.000 2.181 119 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 119 Y C 2.347 178.389 175.900 0.236 0.000 1.146 119 Y CA 2.103 60.321 58.100 0.197 0.000 1.164 119 Y CB -0.252 38.350 38.460 0.237 0.000 0.982 119 Y HN 0.335 nan 8.280 nan 0.000 0.515 120 N N 0.467 119.342 118.700 0.291 0.000 2.309 120 N HA -0.162 4.579 4.740 0.001 0.000 0.182 120 N C 1.824 177.352 175.510 0.030 0.000 1.018 120 N CA 0.953 54.100 53.050 0.162 0.000 0.876 120 N CB -0.284 38.312 38.487 0.181 0.000 0.972 120 N HN 0.402 nan 8.380 nan 0.000 0.434 121 K N 1.220 121.636 120.400 0.027 0.000 2.025 121 K HA -0.031 4.290 4.320 0.001 0.000 0.207 121 K C 1.757 178.315 176.600 -0.070 0.000 1.049 121 K CA 0.813 57.101 56.287 0.001 0.000 0.933 121 K CB -0.045 32.477 32.500 0.036 0.000 0.714 121 K HN -0.085 nan 8.250 nan 0.000 0.438 122 V N 1.935 121.774 119.914 -0.124 0.000 2.358 122 V HA -0.206 3.914 4.120 0.001 0.000 0.246 122 V C 2.557 178.277 176.094 -0.623 0.000 1.047 122 V CA 1.812 63.923 62.300 -0.316 0.000 1.035 122 V CB -0.441 31.215 31.823 -0.277 0.000 0.658 122 V HN 0.406 nan 8.190 nan 0.000 0.452 123 K N 0.089 120.114 120.400 -0.625 0.000 2.057 123 K HA -0.219 4.102 4.320 0.001 0.000 0.207 123 K C 2.406 178.858 176.600 -0.247 0.000 1.049 123 K CA 1.604 57.587 56.287 -0.508 0.000 0.931 123 K CB -0.138 32.307 32.500 -0.093 0.000 0.714 123 K HN 0.281 nan 8.250 nan 0.000 0.440 124 R N -0.173 120.240 120.500 -0.145 0.000 2.081 124 R HA -0.096 4.245 4.340 0.001 0.000 0.235 124 R C 2.300 178.561 176.300 -0.064 0.000 1.131 124 R CA 1.319 57.381 56.100 -0.064 0.000 0.960 124 R CB -0.247 30.038 30.300 -0.025 0.000 0.856 124 R HN 0.289 nan 8.270 nan 0.000 0.436 125 A N 0.877 123.637 122.820 -0.101 0.000 1.877 125 A HA -0.135 4.186 4.320 0.001 0.000 0.216 125 A C 2.133 179.700 177.584 -0.029 0.000 1.186 125 A CA 1.121 53.134 52.037 -0.039 0.000 0.620 125 A CB -0.543 18.423 19.000 -0.057 0.000 0.822 125 A HN 0.248 nan 8.150 nan 0.000 0.443 126 L N -1.315 119.752 121.223 -0.260 0.000 2.083 126 L HA 0.032 4.372 4.340 0.001 0.000 0.209 126 L C 2.014 178.867 176.870 -0.028 0.000 1.083 126 L CA 0.690 55.347 54.840 -0.304 0.000 0.752 126 L CB -1.257 40.487 42.059 -0.524 0.000 0.899 126 L HN 0.699 nan 8.230 nan 0.000 0.433 127 G N 0.419 109.201 108.800 -0.030 0.000 2.574 127 G HA2 -0.408 3.552 3.960 0.001 0.000 0.286 127 G HA3 -0.408 3.552 3.960 0.001 0.000 0.286 127 G C 0.669 175.609 174.900 0.067 0.000 1.212 127 G CA 0.508 45.633 45.100 0.042 0.000 0.979 127 G HN 0.444 nan 8.290 nan 0.000 0.557 128 S N 0.605 116.377 115.700 0.119 0.000 2.671 128 S HA 0.163 4.633 4.470 0.001 0.000 0.220 128 S C 1.253 176.021 174.600 0.280 0.000 0.951 128 S CA 0.834 59.141 58.200 0.178 0.000 0.932 128 S CB 0.060 63.354 63.200 0.156 0.000 0.777 128 S HN 0.566 nan 8.310 nan 0.000 0.508 129 N N 1.982 120.809 118.700 0.212 0.000 2.398 129 N HA 0.338 5.078 4.740 0.001 0.000 0.188 129 N C 0.269 175.737 175.510 -0.070 0.000 1.122 129 N CA 0.492 53.696 53.050 0.258 0.000 0.866 129 N CB 0.583 39.277 38.487 0.345 0.000 0.970 129 N HN 0.646 nan 8.380 nan 0.000 0.462 130 A N 0.508 123.189 122.820 -0.231 0.000 2.609 130 A HA 0.724 5.044 4.320 0.001 0.000 0.291 130 A C -1.214 176.156 177.584 -0.356 0.000 1.096 130 A CA -0.747 50.972 52.037 -0.530 0.000 0.684 130 A CB 1.277 20.126 19.000 -0.253 0.000 1.282 130 A HN 0.137 nan 8.150 nan 0.000 0.412 131 M N -0.341 119.054 119.600 -0.342 0.000 2.393 131 M HA 0.718 5.199 4.480 0.001 0.000 0.299 131 M C -0.917 175.383 176.300 -0.001 0.000 1.103 131 M CA -0.079 55.184 55.300 -0.060 0.000 0.910 131 M CB 1.473 34.090 32.600 0.029 0.000 1.659 131 M HN 0.538 nan 8.290 nan 0.000 0.445 132 E N 2.222 122.441 120.200 0.031 0.000 2.360 132 E HA 0.054 4.404 4.350 0.001 0.000 0.269 132 E C -0.161 176.417 176.600 -0.036 0.000 1.022 132 E CA -0.048 56.316 56.400 -0.062 0.000 0.887 132 E CB 0.768 30.457 29.700 -0.018 0.000 0.990 132 E HN 0.815 nan 8.360 nan 0.000 0.426 133 D N 2.539 122.908 120.400 -0.052 0.000 2.339 133 D HA 0.024 4.664 4.640 0.001 0.000 0.217 133 D C 1.114 177.420 176.300 0.009 0.000 1.050 133 D CA 0.442 54.438 54.000 -0.007 0.000 0.856 133 D CB 0.253 41.055 40.800 0.003 0.000 0.922 133 D HN 0.707 nan 8.370 nan 0.000 0.518 134 G N 0.998 109.802 108.800 0.006 0.000 2.162 134 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 134 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 134 G C 0.825 175.812 174.900 0.145 0.000 0.976 134 G CA 0.513 45.627 45.100 0.023 0.000 0.655 134 G HN 0.484 nan 8.290 nan 0.000 0.533 135 K N -0.767 119.713 120.400 0.134 0.000 2.447 135 K HA 0.461 4.781 4.320 0.001 0.000 0.205 135 K C 1.527 178.130 176.600 0.004 0.000 1.059 135 K CA 0.331 56.679 56.287 0.102 0.000 1.065 135 K CB 1.148 33.676 32.500 0.047 0.000 0.885 135 K HN 1.171 nan 8.250 nan 0.000 0.545 136 G N 0.936 109.789 108.800 0.088 0.000 2.192 136 G HA2 -0.199 3.761 3.960 0.001 0.000 0.193 136 G HA3 -0.199 3.761 3.960 0.001 0.000 0.193 136 G C 0.130 175.110 174.900 0.134 0.000 0.999 136 G CA -0.462 44.661 45.100 0.037 0.000 0.659 136 G HN 0.272 nan 8.290 nan 0.000 0.503 137 C N 0.105 119.409 119.300 0.007 0.000 2.470 137 C HA 0.859 5.319 4.460 0.001 0.000 0.341 137 C C -0.280 174.526 174.990 -0.307 0.000 1.190 137 C CA -0.708 58.293 59.018 -0.028 0.000 1.904 137 C CB 0.731 28.508 27.740 0.062 0.000 2.354 137 C HN 0.294 nan 8.230 nan 0.000 0.509 138 F N 1.275 121.262 119.950 0.062 0.000 2.445 138 F HA 0.299 4.826 4.527 0.001 0.000 0.348 138 F C 0.501 176.243 175.800 -0.097 0.000 1.125 138 F CA -0.350 57.623 58.000 -0.046 0.000 0.983 138 F CB 0.914 39.844 39.000 -0.116 0.000 1.198 138 F HN 0.468 nan 8.300 nan 0.000 0.436 139 E N 5.200 125.400 120.200 -0.001 0.000 2.070 139 E HA 0.202 4.552 4.350 0.001 0.000 0.282 139 E C -0.227 176.221 176.600 -0.254 0.000 1.104 139 E CA -0.212 56.139 56.400 -0.081 0.000 0.876 139 E CB 0.964 30.625 29.700 -0.065 0.000 1.055 139 E HN 0.586 nan 8.360 nan 0.000 0.401 140 L N 2.570 123.661 121.223 -0.221 0.000 2.456 140 L HA 0.031 4.371 4.340 0.001 0.000 0.272 140 L C 1.122 177.826 176.870 -0.278 0.000 1.189 140 L CA -0.004 54.620 54.840 -0.360 0.000 0.846 140 L CB 0.199 42.027 42.059 -0.386 0.000 1.111 140 L HN 0.599 nan 8.230 nan 0.000 0.475 141 Y N -0.227 119.992 120.300 -0.135 0.000 2.490 141 Y HA 0.009 4.559 4.550 0.001 0.000 0.281 141 Y C 0.475 176.399 175.900 0.040 0.000 1.174 141 Y CA -0.720 57.369 58.100 -0.019 0.000 1.295 141 Y CB 0.076 38.560 38.460 0.040 0.000 1.062 141 Y HN 0.681 nan 8.280 nan 0.000 0.522 142 H N -2.987 116.196 119.070 0.189 0.000 2.928 142 H HA 0.456 5.013 4.556 0.001 0.000 0.371 142 H C -0.890 174.499 175.328 0.102 0.000 1.186 142 H CA -1.778 54.352 56.048 0.137 0.000 1.134 142 H CB 0.686 30.528 29.762 0.133 0.000 1.824 142 H HN -0.366 nan 8.280 nan 0.000 0.554 143 K N 0.855 121.443 120.400 0.315 0.000 2.436 143 K HA 0.252 4.573 4.320 0.001 0.000 0.275 143 K C -0.694 176.119 176.600 0.355 0.000 0.999 143 K CA -0.115 56.307 56.287 0.226 0.000 0.980 143 K CB 0.758 33.343 32.500 0.142 0.000 0.919 143 K HN 0.732 nan 8.250 nan 0.000 0.484 144 c N 5.011 123.742 118.600 0.219 0.000 2.919 144 c HA 0.188 4.758 4.570 0.001 0.000 0.337 144 c C -0.687 173.467 174.090 0.106 0.000 1.039 144 c CA -1.005 55.454 56.329 0.217 0.000 1.373 144 c CB -0.684 41.960 42.510 0.222 0.000 1.843 144 c HN 0.905 nan 8.230 nan 0.000 0.493 145 D N 2.900 123.344 120.400 0.073 0.000 2.398 145 D HA 0.160 4.801 4.640 0.001 0.000 0.247 145 D C 0.916 177.202 176.300 -0.024 0.000 1.227 145 D CA -0.085 53.933 54.000 0.030 0.000 0.980 145 D CB 0.661 41.475 40.800 0.023 0.000 1.106 145 D HN 0.431 nan 8.370 nan 0.000 0.493 146 D N -0.573 119.790 120.400 -0.060 0.000 2.191 146 D HA -0.198 4.442 4.640 0.001 0.000 0.195 146 D C 1.821 178.052 176.300 -0.115 0.000 1.003 146 D CA 1.439 55.352 54.000 -0.145 0.000 0.867 146 D CB -0.024 40.715 40.800 -0.103 0.000 0.926 146 D HN 0.361 nan 8.370 nan 0.000 0.450 147 Q N -0.244 119.520 119.800 -0.060 0.000 2.119 147 Q HA -0.088 4.253 4.340 0.001 0.000 0.201 147 Q C 2.476 178.455 176.000 -0.034 0.000 0.972 147 Q CA 0.616 56.390 55.803 -0.047 0.000 0.847 147 Q CB -1.037 27.683 28.738 -0.031 0.000 0.903 147 Q HN 0.454 nan 8.270 nan 0.000 0.433 148 c N 0.439 119.035 118.600 -0.007 0.000 2.436 148 c HA -0.115 4.455 4.570 0.001 0.000 0.277 148 c C 2.586 176.696 174.090 0.034 0.000 1.241 148 c CA 0.612 56.972 56.329 0.051 0.000 1.721 148 c CB -0.808 41.770 42.510 0.114 0.000 2.043 148 c HN 0.423 nan 8.230 nan 0.000 0.472 149 M N 0.816 120.390 119.600 -0.043 0.000 2.106 149 M HA -0.144 4.336 4.480 0.001 0.000 0.259 149 M C 1.958 178.158 176.300 -0.167 0.000 1.068 149 M CA 2.073 57.295 55.300 -0.129 0.000 1.100 149 M CB -1.774 30.654 32.600 -0.287 0.000 1.351 149 M HN 0.565 nan 8.290 nan 0.000 0.404 150 E N 0.440 120.551 120.200 -0.148 0.000 2.153 150 E HA -0.131 4.219 4.350 0.001 0.000 0.194 150 E C 1.847 178.383 176.600 -0.108 0.000 0.988 150 E CA 2.118 58.432 56.400 -0.143 0.000 0.811 150 E CB -0.233 29.404 29.700 -0.103 0.000 0.746 150 E HN 0.623 nan 8.360 nan 0.000 0.466 151 T N -1.569 112.959 114.554 -0.044 0.000 2.867 151 T HA -0.085 4.265 4.350 0.001 0.000 0.268 151 T C 2.024 176.732 174.700 0.014 0.000 1.057 151 T CA 1.252 63.356 62.100 0.007 0.000 1.136 151 T CB -0.426 68.479 68.868 0.062 0.000 0.874 151 T HN 0.180 nan 8.240 nan 0.000 0.466 152 I N 0.964 121.519 120.570 -0.025 0.000 2.202 152 I HA -0.107 4.064 4.170 0.001 0.000 0.242 152 I C 3.186 179.168 176.117 -0.225 0.000 1.091 152 I CA 1.238 62.467 61.300 -0.118 0.000 1.368 152 I CB -0.328 37.546 38.000 -0.210 0.000 1.058 152 I HN 0.163 nan 8.210 nan 0.000 0.410 153 R N 1.343 121.599 120.500 -0.407 0.000 2.073 153 R HA -0.157 4.184 4.340 0.001 0.000 0.234 153 R C 1.633 177.777 176.300 -0.260 0.000 1.134 153 R CA 1.803 57.489 56.100 -0.691 0.000 0.952 153 R CB -0.625 29.224 30.300 -0.752 0.000 0.850 153 R HN 0.495 nan 8.270 nan 0.000 0.433 154 N N -0.033 118.582 118.700 -0.141 0.000 2.370 154 N HA 0.025 4.765 4.740 0.001 0.000 0.198 154 N C 0.502 176.007 175.510 -0.007 0.000 1.156 154 N CA 0.726 53.749 53.050 -0.045 0.000 0.839 154 N CB 0.382 38.848 38.487 -0.036 0.000 0.989 154 N HN 0.279 nan 8.380 nan 0.000 0.468 155 G N -0.152 108.645 108.800 -0.005 0.000 2.295 155 G HA2 -0.280 3.680 3.960 0.001 0.000 0.287 155 G HA3 -0.280 3.680 3.960 0.001 0.000 0.287 155 G C 0.418 175.339 174.900 0.034 0.000 1.055 155 G CA 0.817 45.933 45.100 0.026 0.000 0.922 155 G HN 0.792 nan 8.290 nan 0.000 0.503 156 T N -3.553 111.024 114.554 0.039 0.000 3.231 156 T HA 0.364 4.714 4.350 0.001 0.000 0.292 156 T C 0.533 175.260 174.700 0.045 0.000 1.001 156 T CA -0.105 62.012 62.100 0.028 0.000 0.920 156 T CB 0.191 69.060 68.868 0.002 0.000 1.140 156 T HN 0.881 nan 8.240 nan 0.000 0.525 157 Y N 3.202 123.477 120.300 -0.043 0.000 2.721 157 Y HA 0.333 4.883 4.550 0.001 0.000 0.329 157 Y C 0.508 176.392 175.900 -0.027 0.000 1.211 157 Y CA 0.352 58.430 58.100 -0.037 0.000 1.512 157 Y CB -0.318 38.117 38.460 -0.041 0.000 1.249 157 Y HN 0.482 nan 8.280 nan 0.000 0.549 158 N N 3.813 122.145 118.700 -0.613 0.000 2.408 158 N HA 0.620 5.360 4.740 0.001 0.000 0.257 158 N C 0.305 175.432 175.510 -0.639 0.000 1.064 158 N CA -0.022 52.743 53.050 -0.474 0.000 0.952 158 N CB 0.709 38.999 38.487 -0.328 0.000 1.093 158 N HN 1.487 nan 8.380 nan 0.000 0.490 159 R N -1.460 118.875 120.500 -0.276 0.000 2.671 159 R HA 0.282 4.622 4.340 0.001 0.000 0.281 159 R C 0.527 176.886 176.300 0.098 0.000 1.043 159 R CA 1.168 57.210 56.100 -0.098 0.000 0.656 159 R CB -2.679 27.553 30.300 -0.113 0.000 1.599 159 R HN 2.072 nan 8.270 nan 0.000 0.376 160 R N 0.000 120.552 120.500 0.087 0.000 2.786 160 R HA 0.000 4.340 4.340 0.001 0.000 0.208 160 R CA 0.000 56.171 56.100 0.119 0.000 0.921 160 R CB 0.000 30.346 30.300 0.076 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535