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 3f9d_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKESTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.076 0.000 1.155 1 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 2 N N 1.810 120.542 118.700 0.054 0.000 2.511 2 N HA 0.272 5.014 4.740 0.003 0.000 0.249 2 N C -0.104 175.532 175.510 0.211 0.000 0.971 2 N CA -0.550 52.594 53.050 0.157 0.000 0.938 2 N CB 0.487 39.033 38.487 0.098 0.000 1.131 2 N HN 0.236 nan 8.380 nan 0.000 0.505 3 F N 0.571 120.709 119.950 0.314 0.000 2.661 3 F HA 0.124 4.653 4.527 0.003 0.000 0.298 3 F C 1.274 177.365 175.800 0.486 0.000 1.137 3 F CA 0.184 58.436 58.000 0.420 0.000 1.454 3 F CB 0.093 39.385 39.000 0.487 0.000 1.103 3 F HN 0.249 nan 8.300 nan 0.000 0.577 4 S N 0.325 116.295 115.700 0.450 0.000 2.549 4 S HA 0.474 4.946 4.470 0.003 0.000 0.286 4 S C 0.569 175.310 174.600 0.234 0.000 1.314 4 S CA 0.370 58.759 58.200 0.315 0.000 1.062 4 S CB 0.433 63.721 63.200 0.147 0.000 0.865 4 S HN 0.501 nan 8.310 nan 0.000 0.498 5 G N 2.441 111.335 108.800 0.156 0.000 2.320 5 G HA2 0.260 4.222 3.960 0.003 0.000 0.297 5 G HA3 0.260 4.222 3.960 0.003 0.000 0.297 5 G C -2.113 172.636 174.900 -0.252 0.000 1.344 5 G CA -1.056 43.897 45.100 -0.244 0.000 0.851 5 G HN 0.496 nan 8.290 nan 0.000 0.567 6 N N -0.115 118.362 118.700 -0.371 0.000 2.425 6 N HA 0.591 5.333 4.740 0.003 0.000 0.268 6 N C -1.352 173.996 175.510 -0.271 0.000 0.991 6 N CA -0.127 52.820 53.050 -0.171 0.000 0.931 6 N CB 1.035 39.464 38.487 -0.096 0.000 1.130 6 N HN 0.490 nan 8.380 nan 0.000 0.493 7 W N 1.691 122.993 121.300 0.004 0.000 2.632 7 W HA 0.423 5.084 4.660 0.002 0.000 0.328 7 W C 0.252 176.841 176.519 0.116 0.000 1.044 7 W CA -0.916 56.450 57.345 0.035 0.000 1.225 7 W CB 1.433 30.851 29.460 -0.070 0.000 1.396 7 W HN 0.286 nan 8.180 nan 0.000 0.499 8 K N 3.051 123.701 120.400 0.417 0.000 2.259 8 K HA 0.713 5.035 4.320 0.003 0.000 0.252 8 K C -0.999 175.794 176.600 0.321 0.000 0.936 8 K CA -0.873 55.602 56.287 0.313 0.000 0.810 8 K CB 2.585 35.177 32.500 0.152 0.000 1.143 8 K HN 0.644 nan 8.250 nan 0.000 0.427 9 I N 4.788 125.453 120.570 0.158 0.000 2.529 9 I HA 0.074 4.245 4.170 0.003 0.000 0.284 9 I C 0.676 176.717 176.117 -0.127 0.000 1.082 9 I CA -0.513 60.658 61.300 -0.216 0.000 1.406 9 I CB 0.627 38.406 38.000 -0.368 0.000 1.405 9 I HN 0.904 nan 8.210 nan 0.000 0.548 10 I N 4.673 125.146 120.570 -0.161 0.000 4.312 10 I HA 0.346 4.517 4.170 0.003 0.000 0.324 10 I C 0.411 176.469 176.117 -0.098 0.000 1.298 10 I CA -0.310 60.943 61.300 -0.079 0.000 1.231 10 I CB 0.125 38.113 38.000 -0.021 0.000 1.152 10 I HN 0.543 nan 8.210 nan 0.000 0.421 11 R N 0.981 121.387 120.500 -0.156 0.000 2.643 11 R HA 0.649 4.991 4.340 0.003 0.000 0.269 11 R C -1.697 174.508 176.300 -0.158 0.000 1.037 11 R CA -0.460 55.569 56.100 -0.119 0.000 0.894 11 R CB 2.036 32.294 30.300 -0.069 0.000 1.238 11 R HN 0.024 nan 8.270 nan 0.000 0.459 12 S N 1.212 116.850 115.700 -0.103 0.000 2.614 12 S HA 0.265 4.736 4.470 0.003 0.000 0.288 12 S C -1.427 173.163 174.600 -0.016 0.000 1.137 12 S CA -0.663 57.484 58.200 -0.088 0.000 0.992 12 S CB 1.502 64.647 63.200 -0.093 0.000 1.026 12 S HN 0.667 nan 8.310 nan 0.000 0.486 13 E N 3.677 123.880 120.200 0.005 0.000 2.155 13 E HA 0.381 4.732 4.350 0.003 0.000 0.264 13 E C -0.540 176.101 176.600 0.067 0.000 0.886 13 E CA -0.447 55.971 56.400 0.030 0.000 0.752 13 E CB 0.290 30.000 29.700 0.017 0.000 1.133 13 E HN 0.755 nan 8.360 nan 0.000 0.414 14 N N 3.245 121.991 118.700 0.076 0.000 2.818 14 N HA -0.224 4.518 4.740 0.003 0.000 0.250 14 N C -0.009 175.577 175.510 0.125 0.000 1.108 14 N CA 0.801 53.896 53.050 0.076 0.000 0.745 14 N CB -1.646 36.872 38.487 0.052 0.000 1.104 14 N HN 0.548 nan 8.380 nan 0.000 0.557 15 F N 1.349 121.295 119.950 -0.008 0.000 2.128 15 F HA 0.001 4.530 4.527 0.002 0.000 0.295 15 F C 2.290 178.088 175.800 -0.004 0.000 1.100 15 F CA 2.092 60.089 58.000 -0.006 0.000 1.260 15 F CB -0.137 38.857 39.000 -0.010 0.000 1.009 15 F HN 0.267 nan 8.300 nan 0.000 0.476 16 E N -0.194 119.934 120.200 -0.120 0.000 2.110 16 E HA -0.195 4.156 4.350 0.003 0.000 0.193 16 E C 2.003 178.505 176.600 -0.164 0.000 0.988 16 E CA 1.233 57.502 56.400 -0.219 0.000 0.804 16 E CB -0.051 29.592 29.700 -0.095 0.000 0.745 16 E HN 0.332 nan 8.360 nan 0.000 0.458 17 E N 0.575 120.726 120.200 -0.081 0.000 2.110 17 E HA -0.196 4.156 4.350 0.003 0.000 0.193 17 E C 2.163 178.722 176.600 -0.068 0.000 0.988 17 E CA 0.593 56.959 56.400 -0.056 0.000 0.804 17 E CB -0.311 29.377 29.700 -0.019 0.000 0.745 17 E HN 0.303 nan 8.360 nan 0.000 0.458 18 L N 0.638 121.817 121.223 -0.074 0.000 2.017 18 L HA -0.128 4.213 4.340 0.003 0.000 0.208 18 L C 2.325 179.120 176.870 -0.125 0.000 1.073 18 L CA 1.240 56.043 54.840 -0.061 0.000 0.745 18 L CB -0.326 41.738 42.059 0.007 0.000 0.894 18 L HN 0.060 nan 8.230 nan 0.000 0.432 19 L N -0.690 120.379 121.223 -0.256 0.000 2.079 19 L HA -0.250 4.091 4.340 0.003 0.000 0.210 19 L C 2.593 179.377 176.870 -0.144 0.000 1.081 19 L CA 1.470 56.159 54.840 -0.252 0.000 0.752 19 L CB -0.607 41.215 42.059 -0.395 0.000 0.896 19 L HN 0.285 nan 8.230 nan 0.000 0.433 20 K N -0.427 119.898 120.400 -0.124 0.000 2.026 20 K HA -0.150 4.171 4.320 0.003 0.000 0.208 20 K C 2.048 178.614 176.600 -0.057 0.000 1.048 20 K CA 1.106 57.345 56.287 -0.079 0.000 0.929 20 K CB -0.331 32.130 32.500 -0.065 0.000 0.713 20 K HN 0.034 nan 8.250 nan 0.000 0.439 21 V N 1.685 121.568 119.914 -0.050 0.000 2.594 21 V HA -0.179 3.942 4.120 0.003 0.000 0.253 21 V C 1.820 177.894 176.094 -0.033 0.000 1.069 21 V CA 1.467 63.746 62.300 -0.034 0.000 1.082 21 V CB -0.248 31.560 31.823 -0.025 0.000 0.680 21 V HN 0.296 nan 8.190 nan 0.000 0.469 22 L N -0.086 121.112 121.223 -0.041 0.000 2.599 22 L HA 0.231 4.573 4.340 0.003 0.000 0.230 22 L C 1.678 178.526 176.870 -0.035 0.000 1.141 22 L CA 0.873 55.692 54.840 -0.035 0.000 0.877 22 L CB -0.468 41.569 42.059 -0.037 0.000 1.009 22 L HN 0.529 nan 8.230 nan 0.000 0.447 23 G N 0.093 108.869 108.800 -0.040 0.000 2.132 23 G HA2 -0.239 3.722 3.960 0.003 0.000 0.234 23 G HA3 -0.239 3.722 3.960 0.003 0.000 0.234 23 G C 0.186 175.064 174.900 -0.038 0.000 0.989 23 G CA -0.006 45.073 45.100 -0.034 0.000 0.676 23 G HN 0.098 nan 8.290 nan 0.000 0.522 24 V N 1.961 121.844 119.914 -0.052 0.000 2.508 24 V HA 0.372 4.494 4.120 0.003 0.000 0.281 24 V C 0.960 177.024 176.094 -0.050 0.000 1.041 24 V CA -0.239 62.029 62.300 -0.053 0.000 1.016 24 V CB 0.704 32.482 31.823 -0.076 0.000 0.984 24 V HN 0.709 nan 8.190 nan 0.000 0.478 25 N N 4.576 123.254 118.700 -0.036 0.000 2.381 25 N HA 0.143 4.884 4.740 0.003 0.000 0.254 25 N C 1.038 176.529 175.510 -0.031 0.000 1.264 25 N CA -0.044 52.989 53.050 -0.030 0.000 0.942 25 N CB 0.742 39.217 38.487 -0.020 0.000 1.190 25 N HN 0.353 nan 8.380 nan 0.000 0.495 26 V N -1.963 117.935 119.914 -0.026 0.000 2.332 26 V HA -0.290 3.831 4.120 0.003 0.000 0.248 26 V C 2.335 178.418 176.094 -0.019 0.000 1.055 26 V CA 2.046 64.332 62.300 -0.024 0.000 1.038 26 V CB -1.133 30.679 31.823 -0.019 0.000 0.651 26 V HN 0.782 nan 8.190 nan 0.000 0.450 27 M N 0.211 119.802 119.600 -0.014 0.000 2.073 27 M HA -0.169 4.312 4.480 0.003 0.000 0.258 27 M C 2.173 178.468 176.300 -0.008 0.000 1.070 27 M CA 2.329 57.624 55.300 -0.008 0.000 1.103 27 M CB -0.259 32.338 32.600 -0.006 0.000 1.321 27 M HN 0.365 nan 8.290 nan 0.000 0.405 28 L N -0.483 120.732 121.223 -0.012 0.000 2.141 28 L HA -0.157 4.185 4.340 0.003 0.000 0.209 28 L C 2.624 179.482 176.870 -0.019 0.000 1.094 28 L CA 1.075 55.908 54.840 -0.012 0.000 0.763 28 L CB -0.603 41.447 42.059 -0.014 0.000 0.908 28 L HN 0.322 nan 8.230 nan 0.000 0.437 29 R N 0.042 120.520 120.500 -0.037 0.000 2.092 29 R HA -0.170 4.171 4.340 0.003 0.000 0.231 29 R C 2.243 178.529 176.300 -0.025 0.000 1.119 29 R CA 1.089 57.155 56.100 -0.057 0.000 0.970 29 R CB -0.188 30.065 30.300 -0.079 0.000 0.864 29 R HN 0.148 nan 8.270 nan 0.000 0.440 30 K N 1.562 121.955 120.400 -0.012 0.000 2.002 30 K HA -0.111 4.211 4.320 0.003 0.000 0.209 30 K C 1.867 178.478 176.600 0.017 0.000 1.048 30 K CA 1.396 57.685 56.287 0.003 0.000 0.930 30 K CB -0.299 32.202 32.500 0.002 0.000 0.714 30 K HN 0.031 nan 8.250 nan 0.000 0.438 31 I N 0.667 121.247 120.570 0.016 0.000 2.151 31 I HA -0.318 3.853 4.170 0.003 0.000 0.243 31 I C 2.341 178.485 176.117 0.046 0.000 1.080 31 I CA 1.532 62.848 61.300 0.026 0.000 1.339 31 I CB -0.424 37.589 38.000 0.021 0.000 1.039 31 I HN 0.330 nan 8.210 nan 0.000 0.409 32 A N 0.003 122.854 122.820 0.052 0.000 1.969 32 A HA -0.093 4.229 4.320 0.003 0.000 0.218 32 A C 2.369 180.056 177.584 0.172 0.000 1.169 32 A CA 1.417 53.518 52.037 0.106 0.000 0.635 32 A CB -0.710 18.343 19.000 0.089 0.000 0.810 32 A HN 0.263 nan 8.150 nan 0.000 0.445 33 V N -0.363 119.624 119.914 0.121 0.000 2.488 33 V HA -0.137 3.985 4.120 0.003 0.000 0.246 33 V C 2.977 179.135 176.094 0.106 0.000 1.046 33 V CA 1.571 63.964 62.300 0.154 0.000 1.053 33 V CB -1.080 30.795 31.823 0.087 0.000 0.679 33 V HN 0.580 nan 8.190 nan 0.000 0.458 34 A N 0.437 123.299 122.820 0.070 0.000 1.877 34 A HA -0.101 4.221 4.320 0.003 0.000 0.216 34 A C 2.434 180.048 177.584 0.050 0.000 1.186 34 A CA 2.015 54.082 52.037 0.049 0.000 0.620 34 A CB -0.852 18.169 19.000 0.035 0.000 0.822 34 A HN 0.549 nan 8.150 nan 0.000 0.443 35 A N -0.290 122.565 122.820 0.058 0.000 1.972 35 A HA 0.173 4.494 4.320 0.003 0.000 0.219 35 A C 2.305 179.917 177.584 0.046 0.000 1.169 35 A CA 1.897 53.965 52.037 0.051 0.000 0.635 35 A CB -0.793 18.240 19.000 0.055 0.000 0.810 35 A HN 1.117 nan 8.150 nan 0.000 0.446 36 A N -0.483 122.375 122.820 0.064 0.000 2.206 36 A HA 0.161 4.482 4.320 0.003 0.000 0.211 36 A C 2.179 179.758 177.584 -0.010 0.000 1.158 36 A CA 1.288 53.332 52.037 0.012 0.000 0.761 36 A CB -0.519 18.485 19.000 0.008 0.000 0.801 36 A HN 0.455 nan 8.150 nan 0.000 0.473 37 S N 0.301 116.010 115.700 0.015 0.000 2.345 37 S HA -0.077 4.395 4.470 0.003 0.000 0.220 37 S C 1.034 175.636 174.600 0.002 0.000 1.031 37 S CA 1.226 59.429 58.200 0.005 0.000 0.996 37 S CB -0.103 63.107 63.200 0.015 0.000 0.882 37 S HN 0.611 nan 8.310 nan 0.000 0.445 38 K N 1.987 122.395 120.400 0.014 0.000 2.961 38 K HA 0.283 4.604 4.320 0.003 0.000 0.187 38 K C -2.827 173.791 176.600 0.031 0.000 1.110 38 K CA -1.383 54.917 56.287 0.022 0.000 0.968 38 K CB 1.021 33.534 32.500 0.022 0.000 1.287 38 K HN 0.300 nan 8.250 nan 0.000 0.578 39 P HA 0.195 nan 4.420 nan 0.000 0.276 39 P C -0.946 176.398 177.300 0.073 0.000 1.252 39 P CA -0.554 62.575 63.100 0.049 0.000 0.802 39 P CB 1.250 32.981 31.700 0.052 0.000 1.035 40 A N 1.536 124.392 122.820 0.060 0.000 2.291 40 A HA 0.542 4.864 4.320 0.003 0.000 0.311 40 A C -0.692 176.922 177.584 0.050 0.000 1.224 40 A CA -0.629 51.448 52.037 0.067 0.000 0.821 40 A CB 0.705 19.735 19.000 0.049 0.000 1.172 40 A HN 0.302 nan 8.150 nan 0.000 0.494 41 V N 2.789 122.745 119.914 0.070 0.000 2.417 41 V HA 0.463 4.584 4.120 0.003 0.000 0.291 41 V C 0.037 176.189 176.094 0.096 0.000 1.024 41 V CA -0.411 61.889 62.300 0.001 0.000 0.861 41 V CB 1.484 33.206 31.823 -0.168 0.000 0.985 41 V HN 0.959 nan 8.190 nan 0.000 0.436 42 E N 4.843 125.075 120.200 0.052 0.000 2.222 42 E HA 0.651 5.002 4.350 0.003 0.000 0.267 42 E C -1.588 175.067 176.600 0.091 0.000 0.884 42 E CA -0.643 55.830 56.400 0.122 0.000 0.764 42 E CB 1.937 31.700 29.700 0.104 0.000 1.169 42 E HN 0.628 nan 8.360 nan 0.000 0.413 43 I N 3.550 124.263 120.570 0.239 0.000 2.509 43 I HA 0.358 4.530 4.170 0.003 0.000 0.293 43 I C -0.568 175.698 176.117 0.249 0.000 1.020 43 I CA -0.904 60.528 61.300 0.221 0.000 1.088 43 I CB 1.985 40.195 38.000 0.351 0.000 1.267 43 I HN 0.301 nan 8.210 nan 0.000 0.430 44 K N 5.850 126.386 120.400 0.226 0.000 2.394 44 K HA 0.392 4.713 4.320 0.003 0.000 0.260 44 K C -0.915 175.674 176.600 -0.019 0.000 0.967 44 K CA -0.633 55.738 56.287 0.141 0.000 0.855 44 K CB 2.256 34.850 32.500 0.156 0.000 1.101 44 K HN 0.503 nan 8.250 nan 0.000 0.433 45 Q N 2.655 122.393 119.800 -0.103 0.000 2.293 45 Q HA 0.151 4.492 4.340 0.003 0.000 0.261 45 Q C -0.866 174.956 176.000 -0.298 0.000 0.960 45 Q CA -0.442 55.087 55.803 -0.456 0.000 0.882 45 Q CB 1.147 29.671 28.738 -0.357 0.000 1.275 45 Q HN 0.439 nan 8.270 nan 0.000 0.445 46 E N 3.464 123.446 120.200 -0.364 0.000 2.795 46 E HA 0.239 4.590 4.350 0.003 0.000 0.226 46 E C 0.240 176.743 176.600 -0.160 0.000 1.088 46 E CA 0.243 56.530 56.400 -0.188 0.000 0.812 46 E CB 1.184 30.799 29.700 -0.142 0.000 1.328 46 E HN 1.016 nan 8.360 nan 0.000 0.410 47 G N 4.002 112.740 108.800 -0.104 0.000 2.602 47 G HA2 -0.378 3.583 3.960 0.003 0.000 0.310 47 G HA3 -0.378 3.583 3.960 0.003 0.000 0.310 47 G C 0.662 175.586 174.900 0.041 0.000 1.183 47 G CA 0.582 45.676 45.100 -0.010 0.000 0.979 47 G HN 0.486 nan 8.290 nan 0.000 0.545 48 D N 1.417 121.889 120.400 0.120 0.000 2.340 48 D HA 0.231 4.873 4.640 0.003 0.000 0.220 48 D C 1.052 177.426 176.300 0.123 0.000 1.039 48 D CA 1.010 55.173 54.000 0.272 0.000 0.866 48 D CB 0.058 41.034 40.800 0.293 0.000 0.913 48 D HN 0.314 nan 8.370 nan 0.000 0.523 49 T N 0.712 115.200 114.554 -0.109 0.000 2.806 49 T HA 0.364 4.716 4.350 0.003 0.000 0.290 49 T C -0.240 174.180 174.700 -0.467 0.000 0.966 49 T CA -0.231 61.756 62.100 -0.187 0.000 1.060 49 T CB 0.643 69.430 68.868 -0.136 0.000 0.927 49 T HN -0.210 nan 8.240 nan 0.000 0.485 50 F N 2.180 121.770 119.950 -0.601 0.000 2.546 50 F HA 0.558 5.087 4.527 0.002 0.000 0.320 50 F C -0.427 175.102 175.800 -0.451 0.000 1.076 50 F CA -1.218 56.403 58.000 -0.632 0.000 0.928 50 F CB 1.582 39.869 39.000 -1.188 0.000 1.189 50 F HN 0.513 nan 8.300 nan 0.000 0.465 51 Y N 3.597 123.801 120.300 -0.161 0.000 2.391 51 Y HA 0.785 5.337 4.550 0.002 0.000 0.341 51 Y C -1.559 174.332 175.900 -0.014 0.000 0.965 51 Y CA -1.439 56.601 58.100 -0.101 0.000 1.067 51 Y CB 1.178 39.593 38.460 -0.075 0.000 1.199 51 Y HN 0.467 nan 8.280 nan 0.000 0.450 52 I N 6.696 126.903 120.570 -0.605 0.000 2.499 52 I HA 0.396 4.567 4.170 0.003 0.000 0.288 52 I C -1.109 174.581 176.117 -0.712 0.000 1.048 52 I CA -0.932 60.050 61.300 -0.531 0.000 1.062 52 I CB 2.070 39.917 38.000 -0.254 0.000 1.238 52 I HN 0.553 nan 8.210 nan 0.000 0.426 53 K N 6.183 126.216 120.400 -0.611 0.000 2.292 53 K HA 0.437 4.759 4.320 0.003 0.000 0.257 53 K C -0.994 175.497 176.600 -0.183 0.000 0.940 53 K CA -0.512 55.560 56.287 -0.359 0.000 0.811 53 K CB 1.974 34.351 32.500 -0.205 0.000 1.120 53 K HN 0.617 nan 8.250 nan 0.000 0.428 54 E N 2.735 122.856 120.200 -0.133 0.000 2.176 54 E HA 0.177 4.528 4.350 0.003 0.000 0.267 54 E C -1.667 174.912 176.600 -0.034 0.000 0.893 54 E CA -0.479 55.871 56.400 -0.083 0.000 0.761 54 E CB 1.876 31.515 29.700 -0.102 0.000 1.133 54 E HN 0.475 nan 8.360 nan 0.000 0.409 55 S N 3.105 118.800 115.700 -0.007 0.000 2.498 55 S HA 0.488 4.959 4.470 0.003 0.000 0.317 55 S C -0.484 174.127 174.600 0.017 0.000 1.090 55 S CA -0.390 57.816 58.200 0.011 0.000 1.089 55 S CB 1.089 64.303 63.200 0.022 0.000 0.997 55 S HN 0.632 nan 8.310 nan 0.000 0.470 56 T N 0.455 115.020 114.554 0.019 0.000 2.858 56 T HA 0.427 4.779 4.350 0.003 0.000 0.285 56 T C 1.553 176.268 174.700 0.024 0.000 1.052 56 T CA 0.053 62.167 62.100 0.023 0.000 1.009 56 T CB 0.537 69.421 68.868 0.026 0.000 1.241 56 T HN 0.540 nan 8.240 nan 0.000 0.542 57 T N -0.894 113.675 114.554 0.026 0.000 2.849 57 T HA -0.101 4.251 4.350 0.003 0.000 0.270 57 T C 1.715 176.430 174.700 0.024 0.000 1.066 57 T CA 1.621 63.736 62.100 0.024 0.000 1.130 57 T CB -0.819 68.063 68.868 0.023 0.000 0.864 57 T HN 1.109 nan 8.240 nan 0.000 0.481 58 V N -2.948 116.981 119.914 0.027 0.000 3.477 58 V HA 0.557 4.678 4.120 0.003 0.000 0.297 58 V C 0.449 176.559 176.094 0.026 0.000 1.433 58 V CA -0.746 61.569 62.300 0.026 0.000 1.052 58 V CB -0.576 31.264 31.823 0.028 0.000 0.895 58 V HN 0.393 nan 8.190 nan 0.000 0.438 59 R N -0.262 120.253 120.500 0.025 0.000 2.604 59 R HA 0.630 4.971 4.340 0.003 0.000 0.270 59 R C -1.502 174.810 176.300 0.020 0.000 1.052 59 R CA -0.117 55.997 56.100 0.024 0.000 0.902 59 R CB 2.379 32.695 30.300 0.026 0.000 1.233 59 R HN 0.277 nan 8.270 nan 0.000 0.455 60 T N 2.434 117.000 114.554 0.021 0.000 2.815 60 T HA 0.344 4.696 4.350 0.003 0.000 0.289 60 T C -1.005 173.705 174.700 0.017 0.000 1.000 60 T CA -0.361 61.751 62.100 0.020 0.000 0.958 60 T CB 1.643 70.529 68.868 0.031 0.000 0.944 60 T HN 0.438 nan 8.240 nan 0.000 0.442 61 T N 4.145 118.697 114.554 -0.003 0.000 2.770 61 T HA 0.409 4.760 4.350 0.003 0.000 0.283 61 T C -0.349 174.332 174.700 -0.032 0.000 0.988 61 T CA -0.707 61.386 62.100 -0.011 0.000 0.957 61 T CB 1.081 69.928 68.868 -0.034 0.000 0.930 61 T HN 0.504 nan 8.240 nan 0.000 0.443 62 E N 3.085 123.290 120.200 0.008 0.000 2.191 62 E HA 0.488 4.840 4.350 0.003 0.000 0.263 62 E C -0.719 175.902 176.600 0.035 0.000 0.881 62 E CA -0.545 55.859 56.400 0.007 0.000 0.757 62 E CB 1.908 31.710 29.700 0.170 0.000 1.147 62 E HN 0.524 nan 8.360 nan 0.000 0.414 63 I N 2.632 123.178 120.570 -0.041 0.000 2.433 63 I HA 0.351 4.523 4.170 0.003 0.000 0.292 63 I C -0.368 175.786 176.117 0.062 0.000 1.001 63 I CA -0.859 60.481 61.300 0.066 0.000 1.119 63 I CB 1.480 39.539 38.000 0.099 0.000 1.289 63 I HN 0.306 nan 8.210 nan 0.000 0.438 64 N N 7.260 125.998 118.700 0.063 0.000 2.448 64 N HA 0.568 5.310 4.740 0.003 0.000 0.279 64 N C -1.343 174.080 175.510 -0.146 0.000 1.025 64 N CA -0.300 52.745 53.050 -0.009 0.000 0.898 64 N CB 2.427 40.949 38.487 0.059 0.000 1.303 64 N HN 0.498 nan 8.380 nan 0.000 0.495 65 F N -0.514 119.253 119.950 -0.305 0.000 2.662 65 F HA 0.593 5.121 4.527 0.002 0.000 0.312 65 F C -0.817 174.894 175.800 -0.148 0.000 1.113 65 F CA -1.174 56.540 58.000 -0.477 0.000 0.951 65 F CB 1.673 39.952 39.000 -1.202 0.000 1.344 65 F HN 0.010 nan 8.300 nan 0.000 0.462 66 K N 1.901 122.382 120.400 0.135 0.000 2.270 66 K HA 0.650 4.971 4.320 0.003 0.000 0.255 66 K C -1.256 175.519 176.600 0.292 0.000 0.936 66 K CA -0.890 55.495 56.287 0.164 0.000 0.809 66 K CB 2.071 34.628 32.500 0.095 0.000 1.131 66 K HN 0.739 nan 8.250 nan 0.000 0.427 67 V N 3.560 123.638 119.914 0.274 0.000 2.584 67 V HA 0.066 4.188 4.120 0.003 0.000 0.303 67 V C 1.386 177.536 176.094 0.093 0.000 1.035 67 V CA 1.805 64.171 62.300 0.110 0.000 1.172 67 V CB 0.385 32.185 31.823 -0.038 0.000 0.896 67 V HN 1.175 nan 8.190 nan 0.000 0.486 68 G N 3.917 112.740 108.800 0.038 0.000 2.176 68 G HA2 -0.205 3.757 3.960 0.003 0.000 0.253 68 G HA3 -0.205 3.757 3.960 0.003 0.000 0.253 68 G C -0.042 174.896 174.900 0.064 0.000 0.979 68 G CA 0.196 45.322 45.100 0.043 0.000 0.641 68 G HN 0.698 nan 8.290 nan 0.000 0.530 69 E N 0.719 120.984 120.200 0.108 0.000 2.176 69 E HA 0.452 4.803 4.350 0.003 0.000 0.267 69 E C -0.230 176.486 176.600 0.193 0.000 0.893 69 E CA -0.655 55.820 56.400 0.124 0.000 0.761 69 E CB 1.457 31.231 29.700 0.124 0.000 1.133 69 E HN 0.457 nan 8.360 nan 0.000 0.409 70 E N 2.358 122.636 120.200 0.130 0.000 2.413 70 E HA 0.152 4.504 4.350 0.003 0.000 0.263 70 E C -0.639 176.110 176.600 0.250 0.000 1.015 70 E CA 0.400 56.866 56.400 0.110 0.000 0.916 70 E CB 0.384 30.094 29.700 0.016 0.000 0.947 70 E HN 0.272 nan 8.360 nan 0.000 0.440 71 F N -0.862 119.086 119.950 -0.004 0.000 2.692 71 F HA 0.549 5.077 4.527 0.002 0.000 0.320 71 F C -0.708 175.102 175.800 0.017 0.000 1.123 71 F CA -1.316 56.703 58.000 0.031 0.000 0.961 71 F CB 1.041 40.092 39.000 0.085 0.000 1.383 71 F HN 0.062 nan 8.300 nan 0.000 0.483 72 E N 1.135 121.411 120.200 0.126 0.000 2.179 72 E HA 0.515 4.866 4.350 0.003 0.000 0.275 72 E C -0.979 175.653 176.600 0.055 0.000 0.945 72 E CA -0.427 55.973 56.400 0.000 0.000 0.792 72 E CB 2.183 31.914 29.700 0.052 0.000 1.125 72 E HN 0.784 nan 8.360 nan 0.000 0.397 73 E N 1.018 121.198 120.200 -0.033 0.000 2.442 73 E HA 0.345 4.697 4.350 0.003 0.000 0.271 73 E C -0.773 175.835 176.600 0.013 0.000 1.002 73 E CA -0.719 55.704 56.400 0.039 0.000 0.864 73 E CB 1.894 31.614 29.700 0.033 0.000 1.573 73 E HN 0.249 nan 8.360 nan 0.000 0.456 74 Q N 0.573 120.393 119.800 0.034 0.000 2.387 74 Q HA 0.352 4.694 4.340 0.003 0.000 0.273 74 Q C -0.572 175.448 176.000 0.032 0.000 1.089 74 Q CA -0.698 55.117 55.803 0.021 0.000 0.824 74 Q CB 2.206 30.958 28.738 0.024 0.000 1.367 74 Q HN 0.653 nan 8.270 nan 0.000 0.443 75 T N -2.524 112.044 114.554 0.023 0.000 2.701 75 T HA 0.045 4.397 4.350 0.003 0.000 0.303 75 T C 1.447 176.172 174.700 0.042 0.000 1.030 75 T CA -0.045 62.078 62.100 0.038 0.000 1.010 75 T CB 0.390 69.271 68.868 0.022 0.000 1.007 75 T HN 0.531 nan 8.240 nan 0.000 0.532 76 V N -0.461 119.486 119.914 0.055 0.000 2.594 76 V HA -0.081 4.040 4.120 0.003 0.000 0.253 76 V C 1.872 177.989 176.094 0.038 0.000 1.069 76 V CA 1.881 64.217 62.300 0.061 0.000 1.082 76 V CB -1.133 30.752 31.823 0.104 0.000 0.680 76 V HN 0.969 nan 8.190 nan 0.000 0.469 77 D N 0.233 120.645 120.400 0.020 0.000 2.340 77 D HA 0.200 4.842 4.640 0.003 0.000 0.220 77 D C 1.564 177.868 176.300 0.007 0.000 1.039 77 D CA 0.891 54.893 54.000 0.004 0.000 0.866 77 D CB 0.424 41.219 40.800 -0.009 0.000 0.913 77 D HN 0.982 nan 8.370 nan 0.000 0.523 78 G N 0.840 109.648 108.800 0.013 0.000 2.138 78 G HA2 -0.235 3.726 3.960 0.003 0.000 0.193 78 G HA3 -0.235 3.726 3.960 0.003 0.000 0.193 78 G C 0.011 174.914 174.900 0.006 0.000 0.998 78 G CA -0.505 44.602 45.100 0.012 0.000 0.668 78 G HN 0.351 nan 8.290 nan 0.000 0.516 79 R N 0.747 121.248 120.500 0.003 0.000 2.349 79 R HA 0.493 4.834 4.340 0.003 0.000 0.299 79 R C -2.539 173.757 176.300 -0.007 0.000 1.027 79 R CA -1.817 54.280 56.100 -0.004 0.000 0.958 79 R CB 1.006 31.301 30.300 -0.009 0.000 1.047 79 R HN 0.072 nan 8.270 nan 0.000 0.468 80 P HA 0.033 nan 4.420 nan 0.000 0.271 80 P C -0.678 176.601 177.300 -0.034 0.000 1.216 80 P CA -0.411 62.680 63.100 -0.016 0.000 0.776 80 P CB 0.565 32.257 31.700 -0.013 0.000 0.881 81 C N 1.019 120.287 119.300 -0.053 0.000 3.241 81 C HA 0.706 5.168 4.460 0.003 0.000 0.312 81 C C -0.830 174.078 174.990 -0.137 0.000 1.350 81 C CA -1.164 57.800 59.018 -0.089 0.000 1.415 81 C CB 1.440 29.123 27.740 -0.096 0.000 1.770 81 C HN 0.525 nan 8.230 nan 0.000 0.466 82 K N 1.741 122.042 120.400 -0.165 0.000 2.265 82 K HA 0.662 4.983 4.320 0.003 0.000 0.267 82 K C -0.456 175.944 176.600 -0.333 0.000 0.994 82 K CA 0.133 56.289 56.287 -0.219 0.000 0.860 82 K CB 1.210 33.625 32.500 -0.141 0.000 1.099 82 K HN 0.881 nan 8.250 nan 0.000 0.448 83 S N 3.253 118.600 115.700 -0.588 0.000 2.593 83 S HA 0.609 5.080 4.470 0.003 0.000 0.297 83 S C -1.435 172.778 174.600 -0.644 0.000 1.112 83 S CA -0.814 56.919 58.200 -0.778 0.000 1.043 83 S CB 1.325 63.698 63.200 -1.378 0.000 1.054 83 S HN 0.561 nan 8.310 nan 0.000 0.516 84 L N 2.543 123.497 121.223 -0.449 0.000 2.580 84 L HA 0.553 4.895 4.340 0.003 0.000 0.266 84 L C -1.468 175.216 176.870 -0.310 0.000 0.955 84 L CA -0.336 54.365 54.840 -0.233 0.000 0.886 84 L CB 1.416 43.370 42.059 -0.175 0.000 1.263 84 L HN 0.463 nan 8.230 nan 0.000 0.406 85 V N 4.865 124.606 119.914 -0.288 0.000 2.481 85 V HA 0.578 4.699 4.120 0.003 0.000 0.286 85 V C -0.009 175.873 176.094 -0.353 0.000 1.042 85 V CA -0.539 61.462 62.300 -0.498 0.000 0.928 85 V CB 1.628 32.990 31.823 -0.768 0.000 0.986 85 V HN 0.720 nan 8.190 nan 0.000 0.462 86 K N 2.770 122.949 120.400 -0.368 0.000 2.426 86 K HA 0.414 4.735 4.320 0.003 0.000 0.251 86 K C -1.514 174.937 176.600 -0.248 0.000 0.941 86 K CA -0.639 55.504 56.287 -0.239 0.000 0.808 86 K CB 2.303 34.730 32.500 -0.122 0.000 1.265 86 K HN 0.576 nan 8.250 nan 0.000 0.432 87 W N 2.300 123.593 121.300 -0.013 0.000 2.304 87 W HA 0.074 4.735 4.660 0.003 0.000 0.313 87 W C 1.419 177.939 176.519 0.001 0.000 1.323 87 W CA 0.162 57.514 57.345 0.011 0.000 1.223 87 W CB 0.646 30.139 29.460 0.055 0.000 1.237 87 W HN 0.782 nan 8.180 nan 0.000 0.535 88 E N 1.829 122.178 120.200 0.250 0.000 2.102 88 E HA -0.066 4.286 4.350 0.003 0.000 0.190 88 E C 0.850 177.551 176.600 0.168 0.000 0.971 88 E CA 1.135 57.625 56.400 0.149 0.000 0.821 88 E CB 0.364 30.119 29.700 0.091 0.000 0.777 88 E HN 0.396 nan 8.360 nan 0.000 0.460 89 S N -1.382 114.454 115.700 0.226 0.000 2.819 89 S HA 0.191 4.662 4.470 0.003 0.000 0.299 89 S C 0.659 175.347 174.600 0.146 0.000 1.192 89 S CA -0.416 57.874 58.200 0.150 0.000 0.847 89 S CB 1.136 64.403 63.200 0.111 0.000 1.224 89 S HN 0.037 nan 8.310 nan 0.000 0.537 90 E N 1.407 121.621 120.200 0.023 0.000 2.118 90 E HA -0.129 4.223 4.350 0.003 0.000 0.195 90 E C 1.124 177.721 176.600 -0.004 0.000 0.992 90 E CA 2.208 58.550 56.400 -0.096 0.000 0.804 90 E CB -0.223 29.441 29.700 -0.060 0.000 0.741 90 E HN 0.692 nan 8.360 nan 0.000 0.458 91 N N -0.763 118.030 118.700 0.154 0.000 2.282 91 N HA 0.077 4.818 4.740 0.003 0.000 0.240 91 N C -0.510 175.283 175.510 0.471 0.000 1.182 91 N CA -0.139 53.074 53.050 0.270 0.000 0.874 91 N CB 0.938 39.477 38.487 0.087 0.000 1.126 91 N HN -0.116 nan 8.380 nan 0.000 0.516 92 K N 1.909 122.614 120.400 0.509 0.000 2.535 92 K HA 0.351 4.672 4.320 0.003 0.000 0.250 92 K C -1.130 175.698 176.600 0.381 0.000 0.948 92 K CA -0.570 55.964 56.287 0.412 0.000 0.796 92 K CB 1.955 34.592 32.500 0.229 0.000 1.216 92 K HN 0.133 nan 8.250 nan 0.000 0.432 93 M N 1.703 121.372 119.600 0.114 0.000 2.528 93 M HA 0.619 5.100 4.480 0.003 0.000 0.321 93 M C -1.381 174.777 176.300 -0.237 0.000 1.153 93 M CA -0.970 54.195 55.300 -0.225 0.000 0.951 93 M CB 2.059 34.242 32.600 -0.694 0.000 1.705 93 M HN 0.158 nan 8.290 nan 0.000 0.451 94 V N 1.893 121.607 119.914 -0.333 0.000 2.588 94 V HA 0.383 4.505 4.120 0.003 0.000 0.304 94 V C -1.049 174.678 176.094 -0.612 0.000 1.042 94 V CA -0.708 61.369 62.300 -0.371 0.000 0.877 94 V CB 1.797 33.487 31.823 -0.221 0.000 0.996 94 V HN 1.082 nan 8.190 nan 0.000 0.425 95 C N 5.363 124.111 119.300 -0.920 0.000 2.239 95 C HA 0.499 4.960 4.460 0.003 0.000 0.325 95 C C 0.357 174.924 174.990 -0.705 0.000 1.231 95 C CA -0.470 57.889 59.018 -1.098 0.000 1.652 95 C CB -0.649 25.761 27.740 -2.216 0.000 2.284 95 C HN 0.947 nan 8.230 nan 0.000 0.499 96 E N 3.691 123.601 120.200 -0.482 0.000 2.301 96 E HA 0.280 4.632 4.350 0.003 0.000 0.275 96 E C -0.601 175.796 176.600 -0.339 0.000 1.030 96 E CA -0.022 56.179 56.400 -0.333 0.000 0.852 96 E CB 1.096 30.653 29.700 -0.238 0.000 1.060 96 E HN 0.677 nan 8.360 nan 0.000 0.401 97 Q N 2.207 121.854 119.800 -0.255 0.000 2.310 97 Q HA 0.298 4.639 4.340 0.003 0.000 0.270 97 Q C -1.047 174.858 176.000 -0.158 0.000 1.025 97 Q CA -0.525 55.142 55.803 -0.227 0.000 0.772 97 Q CB 2.258 30.891 28.738 -0.175 0.000 1.253 97 Q HN 0.180 nan 8.270 nan 0.000 0.450 98 K N 2.800 123.108 120.400 -0.154 0.000 2.263 98 K HA 0.376 4.698 4.320 0.003 0.000 0.272 98 K C -0.559 175.987 176.600 -0.090 0.000 1.033 98 K CA -0.397 55.824 56.287 -0.110 0.000 0.884 98 K CB 1.129 33.566 32.500 -0.105 0.000 1.107 98 K HN 0.399 nan 8.250 nan 0.000 0.460 99 L N 4.752 125.935 121.223 -0.068 0.000 2.462 99 L HA -0.018 4.324 4.340 0.003 0.000 0.272 99 L C 1.613 178.455 176.870 -0.046 0.000 1.166 99 L CA -0.208 54.600 54.840 -0.052 0.000 0.880 99 L CB 0.303 42.337 42.059 -0.041 0.000 1.142 99 L HN 0.646 nan 8.230 nan 0.000 0.473 100 L N 4.213 125.411 121.223 -0.042 0.000 2.012 100 L HA -0.192 4.150 4.340 0.003 0.000 0.210 100 L C 2.001 178.855 176.870 -0.027 0.000 1.073 100 L CA 1.972 56.791 54.840 -0.034 0.000 0.748 100 L CB -0.284 41.758 42.059 -0.028 0.000 0.891 100 L HN 0.570 nan 8.230 nan 0.000 0.431 101 K N -0.804 119.582 120.400 -0.024 0.000 2.393 101 K HA 0.305 4.627 4.320 0.003 0.000 0.193 101 K C 1.115 177.702 176.600 -0.021 0.000 1.026 101 K CA 0.560 56.836 56.287 -0.019 0.000 1.064 101 K CB 0.171 32.662 32.500 -0.016 0.000 0.833 101 K HN 0.515 nan 8.250 nan 0.000 0.521 102 G N 2.065 110.850 108.800 -0.025 0.000 2.166 102 G HA2 -0.300 3.662 3.960 0.003 0.000 0.260 102 G HA3 -0.300 3.662 3.960 0.003 0.000 0.260 102 G C -0.453 174.434 174.900 -0.022 0.000 0.986 102 G CA 0.326 45.411 45.100 -0.025 0.000 0.683 102 G HN 0.386 nan 8.290 nan 0.000 0.527 103 E N -0.325 119.863 120.200 -0.020 0.000 2.204 103 E HA 0.578 4.930 4.350 0.003 0.000 0.276 103 E C 0.714 177.304 176.600 -0.017 0.000 0.974 103 E CA -0.008 56.382 56.400 -0.017 0.000 0.815 103 E CB 1.573 31.264 29.700 -0.015 0.000 1.119 103 E HN 1.456 nan 8.360 nan 0.000 0.393 104 G N 2.822 111.612 108.800 -0.016 0.000 2.756 104 G HA2 -0.164 3.798 3.960 0.003 0.000 0.678 104 G HA3 -0.164 3.798 3.960 0.003 0.000 0.678 104 G C -2.686 172.204 174.900 -0.017 0.000 1.349 104 G CA -1.365 43.725 45.100 -0.016 0.000 0.847 104 G HN 0.407 nan 8.290 nan 0.000 0.548 105 P HA 0.224 nan 4.420 nan 0.000 0.266 105 P C 0.117 177.406 177.300 -0.017 0.000 1.195 105 P CA 0.183 63.274 63.100 -0.015 0.000 0.768 105 P CB 0.409 32.102 31.700 -0.012 0.000 0.838 106 K N 1.587 121.975 120.400 -0.021 0.000 2.326 106 K HA 0.333 4.655 4.320 0.003 0.000 0.275 106 K C 0.524 177.111 176.600 -0.022 0.000 1.018 106 K CA 0.001 56.272 56.287 -0.028 0.000 0.962 106 K CB 0.302 32.782 32.500 -0.034 0.000 0.953 106 K HN 0.528 nan 8.250 nan 0.000 0.475 107 T N -1.732 112.806 114.554 -0.027 0.000 2.916 107 T HA 0.618 4.970 4.350 0.003 0.000 0.292 107 T C -0.358 174.322 174.700 -0.034 0.000 1.055 107 T CA -0.892 61.203 62.100 -0.008 0.000 1.009 107 T CB 1.739 70.618 68.868 0.019 0.000 1.118 107 T HN 0.609 nan 8.240 nan 0.000 0.497 108 S N 0.261 115.954 115.700 -0.011 0.000 2.625 108 S HA 0.834 5.306 4.470 0.003 0.000 0.271 108 S C -1.625 173.005 174.600 0.051 0.000 1.161 108 S CA -1.140 57.011 58.200 -0.080 0.000 0.820 108 S CB 1.613 64.743 63.200 -0.117 0.000 1.137 108 S HN 1.290 nan 8.310 nan 0.000 0.470 109 W N 0.368 121.613 121.300 -0.091 0.000 3.083 109 W HA 0.749 5.410 4.660 0.002 0.000 0.333 109 W C -1.433 175.022 176.519 -0.105 0.000 1.217 109 W CA -0.580 56.716 57.345 -0.081 0.000 1.170 109 W CB 0.850 30.263 29.460 -0.078 0.000 1.437 109 W HN 1.099 nan 8.180 nan 0.000 0.557 110 T N -0.442 114.303 114.554 0.317 0.000 2.900 110 T HA 0.761 5.113 4.350 0.003 0.000 0.303 110 T C -1.515 173.343 174.700 0.263 0.000 1.142 110 T CA -0.837 61.365 62.100 0.170 0.000 1.007 110 T CB 2.306 71.209 68.868 0.058 0.000 1.156 110 T HN 0.539 nan 8.240 nan 0.000 0.490 111 L N 1.335 122.675 121.223 0.196 0.000 2.410 111 L HA 0.695 5.036 4.340 0.003 0.000 0.270 111 L C -0.493 176.533 176.870 0.260 0.000 0.983 111 L CA -0.677 54.267 54.840 0.173 0.000 0.822 111 L CB 2.188 44.300 42.059 0.089 0.000 1.285 111 L HN 0.869 nan 8.230 nan 0.000 0.409 112 E N 3.608 123.964 120.200 0.259 0.000 2.292 112 E HA 0.463 4.814 4.350 0.003 0.000 0.272 112 E C -1.777 174.899 176.600 0.127 0.000 0.881 112 E CA -0.682 55.874 56.400 0.259 0.000 0.754 112 E CB 2.535 32.325 29.700 0.150 0.000 1.201 112 E HN 0.499 nan 8.360 nan 0.000 0.425 113 L N 3.989 125.211 121.223 -0.002 0.000 2.272 113 L HA 0.356 4.698 4.340 0.003 0.000 0.289 113 L C 0.337 177.173 176.870 -0.057 0.000 1.032 113 L CA -0.401 54.321 54.840 -0.197 0.000 0.810 113 L CB 1.532 43.270 42.059 -0.534 0.000 1.205 113 L HN 0.717 nan 8.230 nan 0.000 0.422 114 T N -0.665 113.881 114.554 -0.013 0.000 2.874 114 T HA 0.183 4.535 4.350 0.003 0.000 0.281 114 T C 0.907 175.617 174.700 0.017 0.000 0.994 114 T CA -0.830 61.280 62.100 0.017 0.000 1.015 114 T CB 0.952 69.841 68.868 0.035 0.000 1.028 114 T HN 0.450 nan 8.240 nan 0.000 0.523 115 N N 0.813 119.524 118.700 0.019 0.000 2.609 115 N HA -0.026 4.715 4.740 0.003 0.000 0.190 115 N C 0.301 175.826 175.510 0.026 0.000 1.157 115 N CA 0.448 53.508 53.050 0.017 0.000 0.918 115 N CB -0.124 38.371 38.487 0.014 0.000 0.978 115 N HN 0.600 nan 8.380 nan 0.000 0.448 116 D N -0.666 119.756 120.400 0.037 0.000 2.368 116 D HA 0.175 4.816 4.640 0.003 0.000 0.218 116 D C 0.994 177.334 176.300 0.067 0.000 1.112 116 D CA 0.008 54.034 54.000 0.044 0.000 0.834 116 D CB 0.111 40.936 40.800 0.041 0.000 0.953 116 D HN 0.206 nan 8.370 nan 0.000 0.505 117 G N 1.517 110.368 108.800 0.085 0.000 2.160 117 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 117 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 117 G C 0.008 175.059 174.900 0.252 0.000 1.022 117 G CA -0.097 45.091 45.100 0.147 0.000 0.741 117 G HN 0.347 nan 8.290 nan 0.000 0.508 118 E N -0.989 119.323 120.200 0.186 0.000 2.202 118 E HA 0.631 4.983 4.350 0.003 0.000 0.272 118 E C -0.444 176.197 176.600 0.068 0.000 0.951 118 E CA -1.048 55.468 56.400 0.194 0.000 0.813 118 E CB 2.062 31.830 29.700 0.113 0.000 1.151 118 E HN 0.185 nan 8.360 nan 0.000 0.398 119 L N 3.707 124.897 121.223 -0.054 0.000 2.296 119 L HA 0.449 4.790 4.340 0.003 0.000 0.286 119 L C -1.282 175.577 176.870 -0.017 0.000 1.023 119 L CA -0.148 54.508 54.840 -0.307 0.000 0.812 119 L CB 0.790 42.222 42.059 -1.045 0.000 1.223 119 L HN 0.466 nan 8.230 nan 0.000 0.421 120 I N 6.174 126.753 120.570 0.015 0.000 2.382 120 I HA 0.306 4.477 4.170 0.003 0.000 0.286 120 I C -0.907 175.263 176.117 0.089 0.000 1.002 120 I CA -0.763 60.580 61.300 0.072 0.000 1.135 120 I CB 1.730 39.764 38.000 0.058 0.000 1.288 120 I HN 0.478 nan 8.210 nan 0.000 0.448 121 L N 7.524 128.821 121.223 0.123 0.000 2.282 121 L HA 0.562 4.904 4.340 0.003 0.000 0.288 121 L C 0.225 177.152 176.870 0.095 0.000 1.033 121 L CA 0.324 55.229 54.840 0.108 0.000 0.807 121 L CB 1.483 43.623 42.059 0.135 0.000 1.209 121 L HN 0.703 nan 8.230 nan 0.000 0.423 122 T N 3.196 117.817 114.554 0.111 0.000 2.829 122 T HA 0.728 5.079 4.350 0.003 0.000 0.280 122 T C -0.340 174.443 174.700 0.138 0.000 0.999 122 T CA -0.750 61.410 62.100 0.101 0.000 0.983 122 T CB 1.045 69.960 68.868 0.079 0.000 0.968 122 T HN 0.608 nan 8.240 nan 0.000 0.446 123 M N 3.151 122.826 119.600 0.124 0.000 2.393 123 M HA 0.511 4.993 4.480 0.003 0.000 0.316 123 M C -0.233 176.130 176.300 0.105 0.000 1.087 123 M CA -0.745 54.643 55.300 0.146 0.000 0.937 123 M CB 2.717 35.410 32.600 0.155 0.000 1.668 123 M HN 0.948 nan 8.290 nan 0.000 0.438 124 T N -0.214 114.391 114.554 0.085 0.000 2.893 124 T HA 0.919 5.271 4.350 0.003 0.000 0.291 124 T C -0.925 173.797 174.700 0.038 0.000 1.028 124 T CA -0.898 61.232 62.100 0.049 0.000 0.995 124 T CB 2.039 70.922 68.868 0.026 0.000 1.051 124 T HN 0.793 nan 8.240 nan 0.000 0.470 125 A N 2.827 125.661 122.820 0.024 0.000 2.411 125 A HA 0.686 5.007 4.320 0.003 0.000 0.285 125 A C 0.233 177.818 177.584 0.001 0.000 1.129 125 A CA -0.582 51.462 52.037 0.011 0.000 0.736 125 A CB 0.258 19.263 19.000 0.009 0.000 1.186 125 A HN 0.932 nan 8.150 nan 0.000 0.445 126 D N 1.337 121.734 120.400 -0.006 0.000 3.899 126 D HA -0.254 4.387 4.640 0.003 0.000 0.146 126 D C 0.519 176.816 176.300 -0.005 0.000 0.820 126 D CA 2.537 56.531 54.000 -0.009 0.000 1.056 126 D CB -0.432 40.363 40.800 -0.010 0.000 0.474 126 D HN 0.776 nan 8.370 nan 0.000 0.457 127 D N 0.706 121.104 120.400 -0.004 0.000 2.363 127 D HA 0.170 4.811 4.640 0.003 0.000 0.214 127 D C 0.373 176.675 176.300 0.004 0.000 1.093 127 D CA -0.081 53.919 54.000 -0.001 0.000 0.837 127 D CB -0.118 40.680 40.800 -0.003 0.000 0.948 127 D HN 0.183 nan 8.370 nan 0.000 0.507 128 V N 0.868 120.785 119.914 0.006 0.000 2.509 128 V HA 0.341 4.463 4.120 0.003 0.000 0.284 128 V C 0.114 176.222 176.094 0.023 0.000 1.047 128 V CA -0.723 61.584 62.300 0.011 0.000 0.952 128 V CB 1.986 33.812 31.823 0.006 0.000 0.988 128 V HN -0.044 nan 8.190 nan 0.000 0.469 129 V N 4.198 124.130 119.914 0.030 0.000 2.483 129 V HA 0.370 4.492 4.120 0.003 0.000 0.297 129 V C -0.220 175.908 176.094 0.056 0.000 1.027 129 V CA -0.543 61.783 62.300 0.042 0.000 0.855 129 V CB 1.718 33.561 31.823 0.034 0.000 0.995 129 V HN 1.038 nan 8.190 nan 0.000 0.424 130 C N 4.413 123.761 119.300 0.080 0.000 2.376 130 C HA 0.843 5.304 4.460 0.003 0.000 0.335 130 C C 0.411 175.446 174.990 0.076 0.000 1.229 130 C CA 0.145 59.224 59.018 0.103 0.000 1.867 130 C CB 0.817 28.669 27.740 0.186 0.000 2.319 130 C HN 0.955 nan 8.230 nan 0.000 0.515 131 T N 5.638 120.223 114.554 0.051 0.000 2.812 131 T HA 0.461 4.812 4.350 0.003 0.000 0.282 131 T C -0.942 173.746 174.700 -0.020 0.000 0.990 131 T CA -0.486 61.629 62.100 0.026 0.000 0.960 131 T CB 1.064 69.945 68.868 0.021 0.000 0.948 131 T HN 0.736 nan 8.240 nan 0.000 0.438 132 K N 1.855 122.229 120.400 -0.043 0.000 2.259 132 K HA 0.790 5.111 4.320 0.003 0.000 0.249 132 K C -1.197 175.291 176.600 -0.187 0.000 0.942 132 K CA -0.969 55.213 56.287 -0.175 0.000 0.816 132 K CB 2.531 34.875 32.500 -0.260 0.000 1.155 132 K HN 0.261 nan 8.250 nan 0.000 0.428 133 V N 3.043 122.750 119.914 -0.345 0.000 2.588 133 V HA 0.422 4.543 4.120 0.003 0.000 0.304 133 V C -1.380 174.503 176.094 -0.351 0.000 1.042 133 V CA -0.875 61.305 62.300 -0.199 0.000 0.877 133 V CB 0.930 32.706 31.823 -0.079 0.000 0.996 133 V HN 0.622 nan 8.190 nan 0.000 0.425 134 Y N 2.924 123.238 120.300 0.022 0.000 2.536 134 Y HA 0.809 5.361 4.550 0.003 0.000 0.347 134 Y C 0.144 176.211 175.900 0.279 0.000 1.000 134 Y CA -1.013 57.164 58.100 0.129 0.000 1.051 134 Y CB 2.250 40.784 38.460 0.123 0.000 1.259 134 Y HN 0.551 nan 8.280 nan 0.000 0.468 135 V N -1.235 118.970 119.914 0.485 0.000 3.126 135 V HA 0.677 4.799 4.120 0.003 0.000 0.314 135 V C -0.485 175.795 176.094 0.310 0.000 1.138 135 V CA -1.735 60.829 62.300 0.440 0.000 1.034 135 V CB 1.883 33.828 31.823 0.203 0.000 1.075 135 V HN 0.740 nan 8.190 nan 0.000 0.442 136 R N 1.394 121.860 120.500 -0.056 0.000 2.543 136 R HA 0.277 4.619 4.340 0.003 0.000 0.277 136 R C 0.532 176.742 176.300 -0.149 0.000 1.074 136 R CA -0.081 55.793 56.100 -0.377 0.000 1.076 136 R CB 0.744 30.706 30.300 -0.564 0.000 0.993 136 R HN 0.991 nan 8.270 nan 0.000 0.459 137 E N 0.000 120.114 120.200 -0.143 0.000 2.725 137 E HA 0.000 4.352 4.350 0.003 0.000 0.291 137 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 137 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440