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 3kmv_1_F DATA FIRST_RESID 9 DATA SEQUENCE TKAKFQSYNY PNMYIRHANF DARIDENVTP EMDSQWELVP GLANSGDGYV DATA SEQUENCE SIQSVNYPGY YLRHSNYDLS LEKNDGTSLF AESATFKIVP GLADPSYISF DATA SEQUENCE QSYNFPTRYI RHYNYLLRLD EIVTELDRQD ATFKIIS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.779 174.700 0.131 0.000 1.109 9 T CA 0.000 62.179 62.100 0.131 0.000 1.349 9 T CB 0.000 68.965 68.868 0.162 0.000 0.612 10 K N 2.454 122.903 120.400 0.083 0.000 2.349 10 K HA 0.728 5.049 4.320 0.002 0.000 0.288 10 K C -0.382 176.226 176.600 0.013 0.000 1.058 10 K CA -0.162 56.154 56.287 0.049 0.000 0.953 10 K CB 0.334 32.843 32.500 0.016 0.000 0.997 10 K HN 0.739 nan 8.250 nan 0.000 0.477 11 A N 4.159 126.959 122.820 -0.035 0.000 2.609 11 A HA 0.517 4.839 4.320 0.002 0.000 0.291 11 A C -1.467 175.941 177.584 -0.294 0.000 1.096 11 A CA -0.986 50.968 52.037 -0.138 0.000 0.684 11 A CB 1.298 20.217 19.000 -0.135 0.000 1.282 11 A HN 0.690 nan 8.150 nan 0.000 0.412 12 K N -0.284 119.956 120.400 -0.266 0.000 2.238 12 K HA 0.737 5.058 4.320 0.002 0.000 0.239 12 K C -1.774 174.672 176.600 -0.256 0.000 0.987 12 K CA -0.382 55.777 56.287 -0.214 0.000 0.857 12 K CB 1.432 33.936 32.500 0.006 0.000 1.154 12 K HN 0.439 nan 8.250 nan 0.000 0.439 13 F N 1.405 121.621 119.950 0.444 0.000 2.500 13 F HA 0.263 4.791 4.527 0.002 0.000 0.349 13 F C 0.113 176.158 175.800 0.408 0.000 1.127 13 F CA -0.723 57.494 58.000 0.361 0.000 0.998 13 F CB 1.575 40.648 39.000 0.123 0.000 1.237 13 F HN 0.310 nan 8.300 nan 0.000 0.439 14 Q N 1.908 122.009 119.800 0.501 0.000 2.256 14 Q HA 0.363 4.704 4.340 0.002 0.000 0.254 14 Q C 0.191 176.377 176.000 0.310 0.000 0.916 14 Q CA -0.394 55.459 55.803 0.084 0.000 0.932 14 Q CB 1.500 30.248 28.738 0.016 0.000 1.207 14 Q HN 0.671 nan 8.270 nan 0.000 0.426 15 S N 2.876 118.665 115.700 0.147 0.000 2.560 15 S HA -0.068 4.404 4.470 0.002 0.000 0.284 15 S C 0.611 175.222 174.600 0.019 0.000 1.327 15 S CA -0.174 58.072 58.200 0.077 0.000 1.055 15 S CB 0.375 63.565 63.200 -0.018 0.000 0.868 15 S HN 0.750 nan 8.310 nan 0.000 0.506 16 Y N 5.179 125.349 120.300 -0.217 0.000 2.163 16 Y HA -0.129 4.422 4.550 0.003 0.000 0.288 16 Y C 2.064 177.821 175.900 -0.238 0.000 1.136 16 Y CA 2.463 60.393 58.100 -0.284 0.000 1.147 16 Y CB -0.269 37.886 38.460 -0.508 0.000 0.987 16 Y HN 0.879 nan 8.280 nan 0.000 0.509 17 N N -1.624 116.992 118.700 -0.140 0.000 2.415 17 N HA -0.103 4.638 4.740 0.002 0.000 0.176 17 N C -0.680 174.508 175.510 -0.538 0.000 1.042 17 N CA 0.751 53.609 53.050 -0.319 0.000 0.902 17 N CB -0.638 37.770 38.487 -0.131 0.000 0.986 17 N HN 0.404 nan 8.380 nan 0.000 0.447 18 Y N 1.004 121.214 120.300 -0.150 0.000 2.658 18 Y HA 0.417 4.968 4.550 0.002 0.000 0.362 18 Y C -1.791 174.008 175.900 -0.167 0.000 1.017 18 Y CA -1.964 56.040 58.100 -0.159 0.000 1.134 18 Y CB 1.793 40.131 38.460 -0.203 0.000 1.144 18 Y HN 0.016 nan 8.280 nan 0.000 0.655 19 P HA -0.084 nan 4.420 nan 0.000 0.242 19 P C 0.467 177.707 177.300 -0.101 0.000 1.197 19 P CA 0.935 63.974 63.100 -0.101 0.000 0.765 19 P CB 0.328 31.971 31.700 -0.096 0.000 0.936 20 N N -0.833 117.839 118.700 -0.048 0.000 2.230 20 N HA 0.050 4.792 4.740 0.002 0.000 0.202 20 N C 0.238 175.748 175.510 0.000 0.000 1.119 20 N CA 0.042 53.106 53.050 0.025 0.000 0.851 20 N CB -0.186 38.355 38.487 0.090 0.000 0.990 20 N HN 0.129 nan 8.380 nan 0.000 0.497 21 M N 0.665 120.159 119.600 -0.176 0.000 2.472 21 M HA 0.370 4.851 4.480 0.002 0.000 0.331 21 M C -1.323 174.739 176.300 -0.396 0.000 1.170 21 M CA -0.612 54.625 55.300 -0.104 0.000 1.009 21 M CB 1.646 34.233 32.600 -0.021 0.000 1.672 21 M HN -0.134 nan 8.290 nan 0.000 0.453 22 Y N 0.652 121.052 120.300 0.167 0.000 2.545 22 Y HA 0.516 5.067 4.550 0.002 0.000 0.348 22 Y C 0.034 176.069 175.900 0.224 0.000 1.002 22 Y CA -0.934 57.298 58.100 0.219 0.000 1.039 22 Y CB 1.442 40.006 38.460 0.173 0.000 1.271 22 Y HN 0.518 nan 8.280 nan 0.000 0.467 23 I N 3.951 124.759 120.570 0.397 0.000 2.668 23 I HA 0.096 4.268 4.170 0.002 0.000 0.285 23 I C -0.192 176.229 176.117 0.508 0.000 1.168 23 I CA 0.405 61.878 61.300 0.288 0.000 1.424 23 I CB 0.145 38.166 38.000 0.034 0.000 1.377 23 I HN 0.637 nan 8.210 nan 0.000 0.560 24 R N 4.359 125.105 120.500 0.410 0.000 2.739 24 R HA 0.553 4.895 4.340 0.002 0.000 0.271 24 R C -1.114 175.418 176.300 0.386 0.000 1.010 24 R CA -1.063 55.285 56.100 0.412 0.000 0.897 24 R CB 0.793 31.167 30.300 0.122 0.000 1.236 24 R HN 0.625 nan 8.270 nan 0.000 0.466 25 H N -0.290 118.926 119.070 0.243 0.000 2.479 25 H HA 0.878 5.436 4.556 0.002 0.000 0.335 25 H C -1.140 174.132 175.328 -0.093 0.000 1.142 25 H CA -0.772 55.323 56.048 0.079 0.000 1.234 25 H CB 2.017 31.791 29.762 0.020 0.000 1.503 25 H HN 0.938 nan 8.280 nan 0.000 0.510 26 A N 2.797 125.602 122.820 -0.025 0.000 2.437 26 A HA 0.341 4.663 4.320 0.002 0.000 0.293 26 A C -0.411 177.147 177.584 -0.043 0.000 1.038 26 A CA -0.952 51.022 52.037 -0.105 0.000 0.708 26 A CB 0.548 19.500 19.000 -0.080 0.000 1.251 26 A HN 0.988 nan 8.150 nan 0.000 0.409 27 N N 1.326 119.959 118.700 -0.113 0.000 2.708 27 N HA -0.257 4.485 4.740 0.002 0.000 0.251 27 N C -0.085 175.490 175.510 0.108 0.000 1.017 27 N CA 1.654 54.673 53.050 -0.052 0.000 0.742 27 N CB -1.309 37.222 38.487 0.073 0.000 0.943 27 N HN 1.203 nan 8.380 nan 0.000 0.539 28 F N -2.871 117.167 119.950 0.146 0.000 2.748 28 F HA -0.267 4.261 4.527 0.002 0.000 0.370 28 F C 0.525 176.416 175.800 0.152 0.000 0.620 28 F CA 1.027 59.120 58.000 0.154 0.000 1.233 28 F CB -1.116 37.990 39.000 0.177 0.000 1.708 28 F HN 0.083 nan 8.300 nan 0.000 0.298 29 D N 1.348 121.890 120.400 0.236 0.000 2.345 29 D HA 0.559 5.200 4.640 0.002 0.000 0.247 29 D C 0.366 176.780 176.300 0.189 0.000 1.108 29 D CA 0.663 54.774 54.000 0.186 0.000 0.894 29 D CB 1.341 42.221 40.800 0.133 0.000 1.203 29 D HN 0.263 nan 8.370 nan 0.000 0.430 30 A N 2.726 125.648 122.820 0.170 0.000 2.305 30 A HA 0.755 5.076 4.320 0.002 0.000 0.322 30 A C 0.234 177.900 177.584 0.136 0.000 1.187 30 A CA -0.599 51.534 52.037 0.159 0.000 0.825 30 A CB 0.872 19.927 19.000 0.093 0.000 1.164 30 A HN 0.686 nan 8.150 nan 0.000 0.498 31 R N 0.855 121.444 120.500 0.149 0.000 2.762 31 R HA 0.704 5.046 4.340 0.002 0.000 0.271 31 R C -1.229 175.181 176.300 0.182 0.000 1.038 31 R CA -0.812 55.388 56.100 0.167 0.000 0.906 31 R CB 0.807 31.201 30.300 0.157 0.000 1.259 31 R HN 0.827 nan 8.270 nan 0.000 0.457 32 I N -1.515 119.181 120.570 0.210 0.000 2.562 32 I HA 0.676 4.847 4.170 0.002 0.000 0.301 32 I C -1.117 175.143 176.117 0.238 0.000 1.003 32 I CA -0.639 60.781 61.300 0.201 0.000 1.127 32 I CB 2.146 40.211 38.000 0.107 0.000 1.304 32 I HN 0.437 nan 8.210 nan 0.000 0.446 33 D N 2.679 123.206 120.400 0.212 0.000 2.583 33 D HA 0.271 4.913 4.640 0.002 0.000 0.248 33 D C -1.368 175.055 176.300 0.206 0.000 1.209 33 D CA -0.340 53.769 54.000 0.182 0.000 0.848 33 D CB 2.550 43.403 40.800 0.089 0.000 1.431 33 D HN 0.832 nan 8.370 nan 0.000 0.436 34 E N -0.338 119.964 120.200 0.170 0.000 2.227 34 E HA 0.390 4.741 4.350 0.002 0.000 0.268 34 E C -0.330 176.342 176.600 0.119 0.000 0.990 34 E CA -0.641 55.869 56.400 0.182 0.000 0.856 34 E CB 0.881 30.669 29.700 0.146 0.000 1.159 34 E HN 0.188 nan 8.360 nan 0.000 0.401 35 N N 0.180 118.948 118.700 0.112 0.000 2.688 35 N HA -0.149 4.593 4.740 0.002 0.000 0.258 35 N C -0.864 174.648 175.510 0.004 0.000 1.016 35 N CA 0.668 53.742 53.050 0.040 0.000 0.747 35 N CB -1.137 37.367 38.487 0.028 0.000 0.895 35 N HN 0.379 nan 8.380 nan 0.000 0.543 36 V N 0.938 120.846 119.914 -0.008 0.000 2.529 36 V HA 0.136 4.257 4.120 0.002 0.000 0.292 36 V C 1.020 177.061 176.094 -0.089 0.000 1.028 36 V CA 0.493 62.767 62.300 -0.043 0.000 1.074 36 V CB 1.392 33.186 31.823 -0.050 0.000 0.958 36 V HN 0.314 nan 8.190 nan 0.000 0.481 37 T N 6.526 121.022 114.554 -0.097 0.000 2.937 37 T HA 0.444 4.795 4.350 0.002 0.000 0.297 37 T C -2.330 172.297 174.700 -0.121 0.000 0.991 37 T CA -0.770 61.270 62.100 -0.099 0.000 0.990 37 T CB 1.692 70.517 68.868 -0.072 0.000 0.991 37 T HN 0.629 nan 8.240 nan 0.000 0.440 38 P HA 0.147 nan 4.420 nan 0.000 0.269 38 P C 0.863 178.064 177.300 -0.164 0.000 1.217 38 P CA -0.256 62.766 63.100 -0.130 0.000 0.783 38 P CB 0.968 32.594 31.700 -0.124 0.000 0.898 39 E N 0.351 120.462 120.200 -0.148 0.000 2.209 39 E HA -0.207 4.145 4.350 0.002 0.000 0.196 39 E C 1.349 177.817 176.600 -0.220 0.000 0.993 39 E CA 1.143 57.437 56.400 -0.176 0.000 0.819 39 E CB -0.184 29.422 29.700 -0.155 0.000 0.745 39 E HN 0.286 nan 8.360 nan 0.000 0.477 40 M N 1.087 120.560 119.600 -0.213 0.000 2.346 40 M HA -0.127 4.354 4.480 0.002 0.000 0.263 40 M C 1.303 177.381 176.300 -0.370 0.000 1.064 40 M CA 1.076 56.227 55.300 -0.249 0.000 1.083 40 M CB -0.088 32.406 32.600 -0.177 0.000 1.399 40 M HN -0.023 nan 8.290 nan 0.000 0.435 41 D N -0.474 119.673 120.400 -0.422 0.000 2.309 41 D HA -0.059 4.582 4.640 0.002 0.000 0.212 41 D C 1.697 177.687 176.300 -0.516 0.000 0.968 41 D CA 1.374 54.961 54.000 -0.688 0.000 0.882 41 D CB -0.152 40.226 40.800 -0.703 0.000 0.918 41 D HN 0.493 nan 8.370 nan 0.000 0.503 42 S N -1.269 114.217 115.700 -0.356 0.000 2.554 42 S HA 0.167 4.638 4.470 0.002 0.000 0.226 42 S C 0.565 174.953 174.600 -0.355 0.000 0.980 42 S CA -0.540 57.572 58.200 -0.145 0.000 0.939 42 S CB 0.374 63.543 63.200 -0.053 0.000 0.832 42 S HN 0.014 nan 8.310 nan 0.000 0.486 43 Q N 0.643 120.070 119.800 -0.623 0.000 2.271 43 Q HA 0.536 4.877 4.340 0.002 0.000 0.258 43 Q C -1.707 173.807 176.000 -0.810 0.000 0.936 43 Q CA -0.433 55.053 55.803 -0.529 0.000 0.909 43 Q CB 1.152 29.696 28.738 -0.325 0.000 1.253 43 Q HN 0.565 nan 8.270 nan 0.000 0.440 44 W N 0.835 122.072 121.300 -0.105 0.000 3.033 44 W HA 0.360 5.022 4.660 0.002 0.000 0.336 44 W C -0.508 176.018 176.519 0.012 0.000 1.173 44 W CA -0.682 56.656 57.345 -0.012 0.000 1.185 44 W CB 1.522 31.034 29.460 0.088 0.000 1.425 44 W HN 0.468 nan 8.180 nan 0.000 0.536 45 E N 2.409 122.794 120.200 0.308 0.000 2.145 45 E HA 0.415 4.767 4.350 0.002 0.000 0.270 45 E C -1.129 175.666 176.600 0.324 0.000 0.906 45 E CA -0.540 56.004 56.400 0.241 0.000 0.761 45 E CB 0.874 30.668 29.700 0.155 0.000 1.116 45 E HN 0.454 nan 8.360 nan 0.000 0.408 46 L N 5.450 126.869 121.223 0.328 0.000 2.313 46 L HA 0.275 4.616 4.340 0.002 0.000 0.282 46 L C 0.014 177.046 176.870 0.269 0.000 1.092 46 L CA -0.591 54.453 54.840 0.340 0.000 0.831 46 L CB 0.674 42.948 42.059 0.359 0.000 1.159 46 L HN 0.391 nan 8.230 nan 0.000 0.442 47 V N 2.008 122.092 119.914 0.283 0.000 2.919 47 V HA 0.651 4.773 4.120 0.002 0.000 0.316 47 V C -2.542 173.678 176.094 0.209 0.000 1.077 47 V CA -2.925 59.519 62.300 0.240 0.000 0.977 47 V CB 1.511 33.502 31.823 0.280 0.000 1.039 47 V HN 0.460 nan 8.190 nan 0.000 0.441 48 P HA 0.143 nan 4.420 nan 0.000 0.263 48 P C 0.520 177.885 177.300 0.108 0.000 1.175 48 P CA 0.940 64.117 63.100 0.128 0.000 0.761 48 P CB 0.143 31.898 31.700 0.092 0.000 0.794 49 G N 2.805 111.668 108.800 0.106 0.000 2.265 49 G HA2 -0.074 3.888 3.960 0.002 0.000 0.240 49 G HA3 -0.074 3.888 3.960 0.002 0.000 0.240 49 G C 1.053 175.902 174.900 -0.086 0.000 1.270 49 G CA -0.304 44.813 45.100 0.029 0.000 0.901 49 G HN 0.527 nan 8.290 nan 0.000 0.507 50 L N 2.311 123.449 121.223 -0.142 0.000 2.093 50 L HA -0.106 4.235 4.340 0.002 0.000 0.208 50 L C 3.004 179.735 176.870 -0.232 0.000 1.085 50 L CA 1.603 56.337 54.840 -0.177 0.000 0.755 50 L CB -0.158 41.772 42.059 -0.214 0.000 0.904 50 L HN 0.647 nan 8.230 nan 0.000 0.435 51 A N -1.476 121.113 122.820 -0.386 0.000 2.147 51 A HA 0.034 4.356 4.320 0.002 0.000 0.211 51 A C 0.679 177.919 177.584 -0.572 0.000 1.160 51 A CA 0.395 52.110 52.037 -0.537 0.000 0.781 51 A CB -0.008 18.443 19.000 -0.915 0.000 0.842 51 A HN 0.397 nan 8.150 nan 0.000 0.475 52 N N -0.870 117.545 118.700 -0.474 0.000 2.616 52 N HA 0.073 4.814 4.740 0.002 0.000 0.281 52 N C 0.293 175.771 175.510 -0.053 0.000 1.145 52 N CA 0.529 53.420 53.050 -0.265 0.000 0.919 52 N CB 1.344 39.618 38.487 -0.356 0.000 1.509 52 N HN 0.014 nan 8.380 nan 0.000 0.537 53 S N 0.408 116.104 115.700 -0.006 0.000 2.522 53 S HA 0.205 4.677 4.470 0.002 0.000 0.227 53 S C 1.052 175.707 174.600 0.092 0.000 0.986 53 S CA 0.674 58.901 58.200 0.046 0.000 0.929 53 S CB 0.231 63.451 63.200 0.032 0.000 0.769 53 S HN 0.536 nan 8.310 nan 0.000 0.529 54 G N 0.258 109.126 108.800 0.113 0.000 3.122 54 G HA2 0.462 4.423 3.960 0.002 0.000 0.180 54 G HA3 0.462 4.423 3.960 0.002 0.000 0.180 54 G C -0.738 174.268 174.900 0.177 0.000 1.279 54 G CA -0.198 44.975 45.100 0.122 0.000 0.987 54 G HN 0.124 nan 8.290 nan 0.000 0.589 55 D N -1.082 119.390 120.400 0.119 0.000 2.983 55 D HA -0.210 4.432 4.640 0.002 0.000 0.225 55 D C 1.451 177.698 176.300 -0.088 0.000 1.174 55 D CA 2.223 56.270 54.000 0.079 0.000 0.831 55 D CB -1.344 39.586 40.800 0.216 0.000 1.104 55 D HN 1.787 nan 8.370 nan 0.000 0.421 56 G N -1.241 107.528 108.800 -0.052 0.000 2.176 56 G HA2 -0.367 3.594 3.960 0.002 0.000 0.253 56 G HA3 -0.367 3.594 3.960 0.002 0.000 0.253 56 G C 0.113 174.925 174.900 -0.148 0.000 0.979 56 G CA 0.337 45.365 45.100 -0.120 0.000 0.641 56 G HN 0.416 nan 8.290 nan 0.000 0.530 57 Y N 0.207 120.565 120.300 0.098 0.000 2.304 57 Y HA 0.506 5.057 4.550 0.002 0.000 0.327 57 Y C 0.963 176.933 175.900 0.116 0.000 1.209 57 Y CA -0.066 58.098 58.100 0.106 0.000 1.299 57 Y CB 1.528 40.013 38.460 0.042 0.000 1.249 57 Y HN 0.617 nan 8.280 nan 0.000 0.519 58 V N -1.335 118.793 119.914 0.356 0.000 3.130 58 V HA 0.824 4.945 4.120 0.002 0.000 0.310 58 V C -0.556 175.720 176.094 0.303 0.000 1.158 58 V CA -0.912 61.567 62.300 0.298 0.000 1.029 58 V CB 1.978 33.993 31.823 0.320 0.000 1.057 58 V HN 0.639 nan 8.190 nan 0.000 0.436 59 S N 1.308 117.178 115.700 0.283 0.000 2.648 59 S HA 0.807 5.278 4.470 0.002 0.000 0.305 59 S C -0.599 174.264 174.600 0.438 0.000 1.094 59 S CA -0.643 57.764 58.200 0.346 0.000 0.983 59 S CB 1.571 64.900 63.200 0.215 0.000 1.101 59 S HN 0.729 nan 8.310 nan 0.000 0.514 60 I N 1.993 122.851 120.570 0.480 0.000 2.437 60 I HA 0.331 4.502 4.170 0.002 0.000 0.279 60 I C -0.225 176.162 176.117 0.450 0.000 1.028 60 I CA -0.267 61.243 61.300 0.350 0.000 1.142 60 I CB 1.361 39.327 38.000 -0.057 0.000 1.266 60 I HN 0.485 nan 8.210 nan 0.000 0.461 61 Q N 4.303 124.326 119.800 0.372 0.000 2.241 61 Q HA 0.352 4.693 4.340 0.002 0.000 0.254 61 Q C -0.126 176.014 176.000 0.233 0.000 0.917 61 Q CA -0.358 55.440 55.803 -0.009 0.000 0.919 61 Q CB 1.828 30.431 28.738 -0.225 0.000 1.237 61 Q HN 0.663 nan 8.270 nan 0.000 0.434 62 S N 2.247 118.016 115.700 0.115 0.000 2.562 62 S HA 0.078 4.550 4.470 0.002 0.000 0.281 62 S C 0.819 175.321 174.600 -0.163 0.000 1.333 62 S CA -0.557 57.540 58.200 -0.171 0.000 1.052 62 S CB 0.879 63.912 63.200 -0.278 0.000 0.884 62 S HN 0.584 nan 8.310 nan 0.000 0.506 63 V N 4.327 124.084 119.914 -0.262 0.000 2.649 63 V HA -0.037 4.085 4.120 0.002 0.000 0.248 63 V C 2.020 178.065 176.094 -0.081 0.000 1.054 63 V CA 1.568 63.784 62.300 -0.140 0.000 1.073 63 V CB -0.777 30.948 31.823 -0.164 0.000 0.699 63 V HN 0.965 nan 8.190 nan 0.000 0.463 64 N N -1.497 117.159 118.700 -0.074 0.000 2.392 64 N HA -0.067 4.674 4.740 0.002 0.000 0.177 64 N C 0.210 175.870 175.510 0.250 0.000 1.066 64 N CA 0.513 53.598 53.050 0.059 0.000 0.895 64 N CB -0.092 38.429 38.487 0.057 0.000 0.988 64 N HN 0.448 nan 8.380 nan 0.000 0.457 65 Y N 1.250 121.434 120.300 -0.193 0.000 2.836 65 Y HA 0.525 5.076 4.550 0.002 0.000 0.359 65 Y C -2.395 173.492 175.900 -0.022 0.000 1.060 65 Y CA -3.753 54.215 58.100 -0.221 0.000 1.161 65 Y CB 0.398 38.522 38.460 -0.561 0.000 1.225 65 Y HN -0.063 nan 8.280 nan 0.000 0.621 66 P HA 0.113 nan 4.420 nan 0.000 0.265 66 P C 1.051 178.447 177.300 0.160 0.000 1.187 66 P CA 1.440 64.592 63.100 0.086 0.000 0.766 66 P CB 0.813 32.544 31.700 0.051 0.000 0.820 67 G N 0.517 109.343 108.800 0.044 0.000 2.184 67 G HA2 -0.263 3.699 3.960 0.002 0.000 0.264 67 G HA3 -0.263 3.699 3.960 0.002 0.000 0.264 67 G C -0.388 174.536 174.900 0.039 0.000 0.975 67 G CA -0.226 44.913 45.100 0.065 0.000 0.642 67 G HN 0.494 nan 8.290 nan 0.000 0.536 68 Y N -0.652 119.608 120.300 -0.067 0.000 2.377 68 Y HA 0.694 5.245 4.550 0.003 0.000 0.339 68 Y C 0.298 176.174 175.900 -0.040 0.000 1.011 68 Y CA -1.048 57.126 58.100 0.123 0.000 1.093 68 Y CB 1.378 39.974 38.460 0.227 0.000 1.201 68 Y HN 0.156 nan 8.280 nan 0.000 0.455 69 Y N 1.634 122.235 120.300 0.501 0.000 2.545 69 Y HA 0.435 4.987 4.550 0.003 0.000 0.348 69 Y C -0.515 175.594 175.900 0.348 0.000 1.002 69 Y CA -1.379 56.988 58.100 0.445 0.000 1.039 69 Y CB 1.378 40.103 38.460 0.443 0.000 1.271 69 Y HN 0.310 nan 8.280 nan 0.000 0.467 70 L N 3.427 124.864 121.223 0.356 0.000 2.513 70 L HA 0.241 4.583 4.340 0.002 0.000 0.272 70 L C 0.064 177.069 176.870 0.225 0.000 1.187 70 L CA 0.599 55.521 54.840 0.136 0.000 0.895 70 L CB 0.280 42.193 42.059 -0.244 0.000 1.147 70 L HN 0.598 nan 8.230 nan 0.000 0.483 71 R N 1.898 122.484 120.500 0.143 0.000 2.626 71 R HA 0.368 4.710 4.340 0.002 0.000 0.274 71 R C -1.139 175.198 176.300 0.062 0.000 1.031 71 R CA -0.866 55.244 56.100 0.017 0.000 0.898 71 R CB 1.721 31.846 30.300 -0.292 0.000 1.222 71 R HN 0.743 nan 8.270 nan 0.000 0.455 72 H N 0.205 119.305 119.070 0.050 0.000 2.479 72 H HA 0.747 5.304 4.556 0.002 0.000 0.335 72 H C -1.266 174.016 175.328 -0.077 0.000 1.142 72 H CA -0.517 55.544 56.048 0.021 0.000 1.234 72 H CB 1.858 31.667 29.762 0.079 0.000 1.503 72 H HN 0.575 nan 8.280 nan 0.000 0.510 73 S N 2.103 117.812 115.700 0.016 0.000 2.548 73 S HA 0.239 4.710 4.470 0.002 0.000 0.278 73 S C -0.772 173.766 174.600 -0.103 0.000 1.150 73 S CA -0.976 57.166 58.200 -0.096 0.000 0.907 73 S CB 0.732 63.866 63.200 -0.109 0.000 1.108 73 S HN 0.975 nan 8.310 nan 0.000 0.459 74 N N 1.276 119.837 118.700 -0.231 0.000 2.696 74 N HA -0.240 4.501 4.740 0.002 0.000 0.249 74 N C -0.569 174.831 175.510 -0.184 0.000 1.090 74 N CA 1.369 54.260 53.050 -0.265 0.000 0.716 74 N CB -1.678 36.751 38.487 -0.097 0.000 1.020 74 N HN 1.032 nan 8.380 nan 0.000 0.548 75 Y N -3.230 117.031 120.300 -0.064 0.000 4.538 75 Y HA -0.270 4.282 4.550 0.002 0.000 0.225 75 Y C 0.603 176.471 175.900 -0.053 0.000 1.074 75 Y CA 1.095 59.118 58.100 -0.128 0.000 1.942 75 Y CB -1.774 36.563 38.460 -0.204 0.000 1.618 75 Y HN 0.307 nan 8.280 nan 0.000 0.642 76 D N 0.438 120.889 120.400 0.084 0.000 2.168 76 D HA 0.491 5.133 4.640 0.002 0.000 0.246 76 D C -0.440 175.922 176.300 0.103 0.000 1.050 76 D CA -0.489 53.557 54.000 0.077 0.000 0.857 76 D CB 1.014 41.844 40.800 0.051 0.000 1.169 76 D HN 0.079 nan 8.370 nan 0.000 0.453 77 L N 2.715 123.998 121.223 0.099 0.000 2.305 77 L HA 0.370 4.712 4.340 0.002 0.000 0.281 77 L C 0.524 177.453 176.870 0.099 0.000 1.085 77 L CA 0.299 55.195 54.840 0.094 0.000 0.813 77 L CB 1.213 43.285 42.059 0.021 0.000 1.157 77 L HN 0.526 nan 8.230 nan 0.000 0.436 78 S N 3.014 118.785 115.700 0.118 0.000 2.794 78 S HA 0.721 5.192 4.470 0.002 0.000 0.299 78 S C -1.216 173.518 174.600 0.223 0.000 1.179 78 S CA -0.927 57.374 58.200 0.169 0.000 0.838 78 S CB 1.196 64.498 63.200 0.170 0.000 1.206 78 S HN 0.358 nan 8.310 nan 0.000 0.523 79 L N 1.117 122.535 121.223 0.325 0.000 2.272 79 L HA 0.661 5.002 4.340 0.002 0.000 0.289 79 L C -0.626 176.569 176.870 0.540 0.000 1.032 79 L CA 0.219 55.312 54.840 0.420 0.000 0.810 79 L CB 0.670 42.943 42.059 0.357 0.000 1.205 79 L HN 0.854 nan 8.230 nan 0.000 0.422 80 E N 3.607 124.130 120.200 0.537 0.000 2.343 80 E HA 0.321 4.672 4.350 0.002 0.000 0.270 80 E C -1.365 175.471 176.600 0.393 0.000 0.895 80 E CA -1.094 55.587 56.400 0.467 0.000 0.767 80 E CB 2.387 32.311 29.700 0.374 0.000 1.248 80 E HN 0.380 nan 8.360 nan 0.000 0.440 81 K N 2.165 122.487 120.400 -0.129 0.000 2.297 81 K HA 0.117 4.439 4.320 0.002 0.000 0.286 81 K C -0.238 175.999 176.600 -0.606 0.000 1.053 81 K CA -0.407 55.442 56.287 -0.730 0.000 0.940 81 K CB 0.505 32.400 32.500 -1.008 0.000 1.019 81 K HN 0.351 nan 8.250 nan 0.000 0.475 82 N N 2.992 121.229 118.700 -0.771 0.000 2.454 82 N HA -0.090 4.651 4.740 0.002 0.000 0.260 82 N C -0.253 174.767 175.510 -0.816 0.000 1.218 82 N CA 0.127 52.277 53.050 -1.499 0.000 0.904 82 N CB 0.863 38.912 38.487 -0.730 0.000 1.065 82 N HN 0.582 nan 8.380 nan 0.000 0.462 83 D N 1.770 121.720 120.400 -0.750 0.000 2.395 83 D HA 0.198 4.840 4.640 0.002 0.000 0.213 83 D C 1.068 177.224 176.300 -0.239 0.000 1.110 83 D CA 0.201 53.994 54.000 -0.345 0.000 0.835 83 D CB -0.389 40.285 40.800 -0.211 0.000 0.965 83 D HN 0.678 nan 8.370 nan 0.000 0.505 84 G N 0.379 109.016 108.800 -0.272 0.000 2.159 84 G HA2 -0.269 3.693 3.960 0.002 0.000 0.256 84 G HA3 -0.269 3.693 3.960 0.002 0.000 0.256 84 G C 0.480 175.323 174.900 -0.094 0.000 0.977 84 G CA 0.612 45.618 45.100 -0.157 0.000 0.652 84 G HN 0.802 nan 8.290 nan 0.000 0.531 85 T N -1.734 112.782 114.554 -0.063 0.000 2.918 85 T HA 0.667 5.018 4.350 0.002 0.000 0.283 85 T C 1.737 176.442 174.700 0.008 0.000 1.001 85 T CA 0.741 62.830 62.100 -0.018 0.000 1.041 85 T CB 1.644 70.514 68.868 0.004 0.000 1.028 85 T HN 0.979 nan 8.240 nan 0.000 0.511 86 S N 1.163 116.856 115.700 -0.012 0.000 2.428 86 S HA -0.100 4.371 4.470 0.002 0.000 0.230 86 S C 1.930 176.520 174.600 -0.017 0.000 1.014 86 S CA 0.545 58.730 58.200 -0.025 0.000 0.957 86 S CB -0.806 62.374 63.200 -0.033 0.000 0.784 86 S HN 0.614 nan 8.310 nan 0.000 0.499 87 L N 0.868 122.089 121.223 -0.003 0.000 2.083 87 L HA 0.097 4.438 4.340 0.002 0.000 0.209 87 L C 2.036 178.884 176.870 -0.037 0.000 1.083 87 L CA 1.592 56.420 54.840 -0.020 0.000 0.752 87 L CB -0.981 41.073 42.059 -0.009 0.000 0.899 87 L HN 0.339 nan 8.230 nan 0.000 0.433 88 F N 0.260 120.144 119.950 -0.110 0.000 2.060 88 F HA -0.147 4.381 4.527 0.002 0.000 0.295 88 F C 2.380 178.081 175.800 -0.166 0.000 1.120 88 F CA 1.870 59.793 58.000 -0.128 0.000 1.205 88 F CB -0.647 38.279 39.000 -0.124 0.000 0.986 88 F HN 0.141 nan 8.300 nan 0.000 0.470 89 A N 0.182 123.047 122.820 0.074 0.000 1.917 89 A HA -0.260 4.061 4.320 0.002 0.000 0.219 89 A C 2.073 179.512 177.584 -0.241 0.000 1.182 89 A CA 2.121 54.113 52.037 -0.076 0.000 0.633 89 A CB -1.032 17.909 19.000 -0.099 0.000 0.819 89 A HN 0.611 nan 8.150 nan 0.000 0.448 90 E N -0.324 119.768 120.200 -0.180 0.000 2.204 90 E HA -0.073 4.278 4.350 0.002 0.000 0.194 90 E C 1.504 178.020 176.600 -0.141 0.000 0.989 90 E CA 1.162 57.508 56.400 -0.089 0.000 0.824 90 E CB -0.087 29.643 29.700 0.050 0.000 0.756 90 E HN 0.522 nan 8.360 nan 0.000 0.477 91 S N -0.393 115.115 115.700 -0.319 0.000 2.577 91 S HA 0.221 4.693 4.470 0.002 0.000 0.219 91 S C 0.933 175.224 174.600 -0.516 0.000 0.962 91 S CA 0.125 58.007 58.200 -0.530 0.000 0.921 91 S CB 0.912 63.620 63.200 -0.820 0.000 0.789 91 S HN 0.236 nan 8.310 nan 0.000 0.497 92 A N 1.049 123.567 122.820 -0.503 0.000 2.589 92 A HA 0.443 4.764 4.320 0.002 0.000 0.283 92 A C 0.323 177.696 177.584 -0.352 0.000 1.187 92 A CA -0.243 51.589 52.037 -0.341 0.000 0.957 92 A CB 0.333 19.091 19.000 -0.405 0.000 1.175 92 A HN 0.236 nan 8.150 nan 0.000 0.532 93 T N 0.199 114.345 114.554 -0.680 0.000 2.841 93 T HA 0.702 5.053 4.350 0.002 0.000 0.283 93 T C -1.199 173.115 174.700 -0.644 0.000 1.000 93 T CA -0.037 61.784 62.100 -0.464 0.000 0.977 93 T CB 0.909 69.487 68.868 -0.483 0.000 0.979 93 T HN 0.149 nan 8.240 nan 0.000 0.446 94 F N 1.281 121.409 119.950 0.296 0.000 2.578 94 F HA 0.543 5.071 4.527 0.003 0.000 0.311 94 F C 0.132 176.212 175.800 0.468 0.000 1.094 94 F CA -1.213 57.010 58.000 0.372 0.000 0.923 94 F CB 2.055 41.219 39.000 0.273 0.000 1.230 94 F HN 0.289 nan 8.300 nan 0.000 0.450 95 K N 3.067 123.761 120.400 0.489 0.000 2.227 95 K HA 0.580 4.902 4.320 0.002 0.000 0.280 95 K C -0.844 175.828 176.600 0.120 0.000 1.041 95 K CA -0.334 55.975 56.287 0.037 0.000 0.905 95 K CB 0.680 32.989 32.500 -0.320 0.000 1.068 95 K HN 0.642 nan 8.250 nan 0.000 0.470 96 I N 6.119 126.719 120.570 0.050 0.000 2.379 96 I HA 0.075 4.246 4.170 0.002 0.000 0.290 96 I C 0.156 176.242 176.117 -0.051 0.000 1.063 96 I CA -0.492 60.779 61.300 -0.049 0.000 1.351 96 I CB 0.756 38.719 38.000 -0.063 0.000 1.410 96 I HN 0.398 nan 8.210 nan 0.000 0.505 97 V N 4.824 124.717 119.914 -0.035 0.000 3.113 97 V HA 0.690 4.811 4.120 0.002 0.000 0.316 97 V C -2.707 173.371 176.094 -0.026 0.000 1.125 97 V CA -2.777 59.522 62.300 -0.001 0.000 1.026 97 V CB 1.433 33.307 31.823 0.087 0.000 1.080 97 V HN 0.408 nan 8.190 nan 0.000 0.444 98 P HA 0.212 nan 4.420 nan 0.000 0.266 98 P C 0.325 177.589 177.300 -0.061 0.000 1.195 98 P CA 0.758 63.839 63.100 -0.032 0.000 0.768 98 P CB 0.160 31.844 31.700 -0.026 0.000 0.838 99 G N 2.586 111.349 108.800 -0.061 0.000 2.305 99 G HA2 0.003 3.964 3.960 0.002 0.000 0.243 99 G HA3 0.003 3.964 3.960 0.002 0.000 0.243 99 G C 1.068 175.843 174.900 -0.209 0.000 1.288 99 G CA -0.387 44.640 45.100 -0.122 0.000 0.901 99 G HN 0.515 nan 8.290 nan 0.000 0.516 100 L N 2.179 123.235 121.223 -0.279 0.000 2.131 100 L HA -0.131 4.211 4.340 0.002 0.000 0.210 100 L C 2.992 179.671 176.870 -0.318 0.000 1.092 100 L CA 1.529 56.182 54.840 -0.311 0.000 0.759 100 L CB -0.235 41.577 42.059 -0.411 0.000 0.903 100 L HN 0.645 nan 8.230 nan 0.000 0.435 101 A N -1.754 120.800 122.820 -0.442 0.000 2.132 101 A HA -0.028 4.294 4.320 0.002 0.000 0.213 101 A C 0.347 177.617 177.584 -0.524 0.000 1.154 101 A CA 0.568 52.283 52.037 -0.536 0.000 0.753 101 A CB 0.093 18.590 19.000 -0.839 0.000 0.826 101 A HN 0.380 nan 8.150 nan 0.000 0.469 102 D N -1.815 118.314 120.400 -0.452 0.000 2.484 102 D HA 0.125 4.766 4.640 0.002 0.000 0.206 102 D C -2.846 173.413 176.300 -0.068 0.000 1.322 102 D CA -0.904 52.955 54.000 -0.236 0.000 0.913 102 D CB 1.429 42.063 40.800 -0.278 0.000 1.559 102 D HN -0.087 nan 8.370 nan 0.000 0.565 103 P HA -0.035 nan 4.420 nan 0.000 0.242 103 P C 0.916 178.243 177.300 0.045 0.000 1.197 103 P CA 0.402 63.499 63.100 -0.006 0.000 0.765 103 P CB 0.128 31.818 31.700 -0.016 0.000 0.936 104 S N -2.816 112.952 115.700 0.113 0.000 2.528 104 S HA 0.026 4.498 4.470 0.002 0.000 0.219 104 S C 0.855 175.479 174.600 0.041 0.000 0.985 104 S CA -0.246 57.999 58.200 0.074 0.000 0.914 104 S CB -0.817 62.425 63.200 0.070 0.000 0.776 104 S HN 0.087 nan 8.310 nan 0.000 0.526 105 Y N 1.176 121.466 120.300 -0.017 0.000 2.564 105 Y HA 0.660 5.211 4.550 0.002 0.000 0.347 105 Y C 0.391 176.262 175.900 -0.049 0.000 1.284 105 Y CA -1.612 56.488 58.100 -0.001 0.000 1.449 105 Y CB 0.547 39.006 38.460 -0.001 0.000 1.606 105 Y HN 0.188 nan 8.280 nan 0.000 0.594 106 I N -2.407 118.242 120.570 0.131 0.000 3.145 106 I HA 0.775 4.946 4.170 0.002 0.000 0.313 106 I C -0.898 175.165 176.117 -0.090 0.000 1.122 106 I CA -0.672 60.603 61.300 -0.042 0.000 0.987 106 I CB 2.323 40.225 38.000 -0.163 0.000 1.236 106 I HN 0.273 nan 8.210 nan 0.000 0.453 107 S N 1.083 116.681 115.700 -0.171 0.000 2.595 107 S HA 0.708 5.179 4.470 0.002 0.000 0.281 107 S C -1.363 173.143 174.600 -0.157 0.000 1.117 107 S CA -0.361 57.793 58.200 -0.077 0.000 0.873 107 S CB 1.307 64.511 63.200 0.007 0.000 1.108 107 S HN 0.425 nan 8.310 nan 0.000 0.477 108 F N 2.002 122.090 119.950 0.231 0.000 2.347 108 F HA 0.422 4.950 4.527 0.002 0.000 0.366 108 F C 0.495 176.443 175.800 0.248 0.000 1.107 108 F CA -0.475 57.605 58.000 0.134 0.000 1.058 108 F CB 1.206 40.093 39.000 -0.188 0.000 1.236 108 F HN 0.434 nan 8.300 nan 0.000 0.456 109 Q N 2.203 122.201 119.800 0.331 0.000 2.267 109 Q HA 0.261 4.602 4.340 0.002 0.000 0.255 109 Q C 0.143 176.293 176.000 0.249 0.000 0.923 109 Q CA -0.400 55.364 55.803 -0.065 0.000 0.925 109 Q CB 1.368 30.040 28.738 -0.111 0.000 1.195 109 Q HN 0.633 nan 8.270 nan 0.000 0.417 110 S N 3.169 118.971 115.700 0.170 0.000 2.533 110 S HA -0.063 4.408 4.470 0.002 0.000 0.282 110 S C 0.728 175.417 174.600 0.149 0.000 1.304 110 S CA -0.239 58.090 58.200 0.216 0.000 1.063 110 S CB 0.319 63.625 63.200 0.178 0.000 0.881 110 S HN 0.750 nan 8.310 nan 0.000 0.493 111 Y N 5.778 126.050 120.300 -0.047 0.000 2.114 111 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 111 Y C 2.004 177.833 175.900 -0.118 0.000 1.165 111 Y CA 2.721 60.743 58.100 -0.130 0.000 1.148 111 Y CB -0.348 37.853 38.460 -0.431 0.000 0.972 111 Y HN 0.894 nan 8.280 nan 0.000 0.504 112 N N -1.242 117.374 118.700 -0.140 0.000 2.392 112 N HA -0.045 4.697 4.740 0.002 0.000 0.177 112 N C -0.563 174.681 175.510 -0.443 0.000 1.066 112 N CA 0.495 53.356 53.050 -0.315 0.000 0.895 112 N CB -0.658 37.748 38.487 -0.135 0.000 0.988 112 N HN 0.303 nan 8.380 nan 0.000 0.457 113 F N 0.407 120.316 119.950 -0.069 0.000 2.453 113 F HA 0.456 4.985 4.527 0.003 0.000 0.358 113 F C -1.805 173.930 175.800 -0.108 0.000 1.129 113 F CA -2.150 55.813 58.000 -0.063 0.000 1.200 113 F CB 2.252 41.233 39.000 -0.033 0.000 1.431 113 F HN -0.138 nan 8.300 nan 0.000 0.503 114 P HA -0.079 nan 4.420 nan 0.000 0.234 114 P C 1.396 178.648 177.300 -0.080 0.000 1.167 114 P CA 1.040 64.104 63.100 -0.061 0.000 0.763 114 P CB 0.091 31.755 31.700 -0.061 0.000 0.835 115 T N -4.669 109.875 114.554 -0.016 0.000 3.069 115 T HA 0.243 4.595 4.350 0.002 0.000 0.252 115 T C 0.697 175.419 174.700 0.037 0.000 1.053 115 T CA -0.258 61.867 62.100 0.042 0.000 0.964 115 T CB -0.063 68.851 68.868 0.077 0.000 1.005 115 T HN -0.031 nan 8.240 nan 0.000 0.532 116 R N -0.033 120.411 120.500 -0.094 0.000 2.732 116 R HA 0.685 5.026 4.340 0.002 0.000 0.278 116 R C -1.536 174.622 176.300 -0.236 0.000 0.976 116 R CA -0.769 55.304 56.100 -0.045 0.000 0.963 116 R CB 1.469 31.741 30.300 -0.047 0.000 1.150 116 R HN 0.277 nan 8.270 nan 0.000 0.478 117 Y N 0.385 120.740 120.300 0.091 0.000 2.581 117 Y HA 0.403 4.954 4.550 0.002 0.000 0.345 117 Y C 0.260 176.237 175.900 0.128 0.000 1.036 117 Y CA -1.046 57.142 58.100 0.148 0.000 1.042 117 Y CB 1.574 40.105 38.460 0.120 0.000 1.289 117 Y HN 0.297 nan 8.280 nan 0.000 0.471 118 I N 3.675 124.413 120.570 0.279 0.000 2.598 118 I HA 0.150 4.322 4.170 0.002 0.000 0.284 118 I C -0.328 175.983 176.117 0.323 0.000 1.140 118 I CA 0.279 61.663 61.300 0.139 0.000 1.420 118 I CB 0.260 38.176 38.000 -0.139 0.000 1.387 118 I HN 0.595 nan 8.210 nan 0.000 0.553 119 R N 4.109 124.763 120.500 0.257 0.000 2.740 119 R HA 0.460 4.802 4.340 0.002 0.000 0.273 119 R C -0.974 175.500 176.300 0.289 0.000 0.998 119 R CA -1.041 55.234 56.100 0.291 0.000 0.900 119 R CB 0.670 31.056 30.300 0.144 0.000 1.223 119 R HN 0.625 nan 8.270 nan 0.000 0.466 120 H N -0.182 119.049 119.070 0.269 0.000 2.580 120 H HA 0.344 4.901 4.556 0.002 0.000 0.322 120 H C -1.401 174.008 175.328 0.135 0.000 1.082 120 H CA -0.669 55.494 56.048 0.191 0.000 1.383 120 H CB 0.905 30.763 29.762 0.160 0.000 1.450 120 H HN 0.697 nan 8.280 nan 0.000 0.505 121 Y N 5.715 126.043 120.300 0.046 0.000 2.593 121 Y HA 0.112 4.663 4.550 0.002 0.000 0.331 121 Y C 0.428 176.338 175.900 0.017 0.000 0.986 121 Y CA 0.018 58.103 58.100 -0.024 0.000 1.262 121 Y CB -0.127 38.336 38.460 0.005 0.000 1.098 121 Y HN 1.249 nan 8.280 nan 0.000 0.506 122 N N 1.626 120.256 118.700 -0.116 0.000 1.241 122 N HA -0.459 4.283 4.740 0.002 0.000 0.135 122 N C -0.073 175.358 175.510 -0.132 0.000 0.723 122 N CA 2.269 55.216 53.050 -0.171 0.000 0.950 122 N CB -1.129 37.284 38.487 -0.122 0.000 1.215 122 N HN 0.509 nan 8.380 nan 0.000 0.520 123 Y N 0.088 120.436 120.300 0.080 0.000 2.517 123 Y HA 0.460 5.011 4.550 0.002 0.000 0.281 123 Y C 0.710 176.686 175.900 0.126 0.000 1.125 123 Y CA -0.087 58.051 58.100 0.064 0.000 1.283 123 Y CB 0.180 38.656 38.460 0.027 0.000 1.042 123 Y HN 0.241 nan 8.280 nan 0.000 0.547 124 L N 1.184 122.587 121.223 0.300 0.000 2.417 124 L HA 0.181 4.522 4.340 0.002 0.000 0.268 124 L C -0.313 176.694 176.870 0.229 0.000 1.158 124 L CA -0.173 54.808 54.840 0.235 0.000 0.819 124 L CB 0.741 42.924 42.059 0.206 0.000 1.112 124 L HN 0.022 nan 8.230 nan 0.000 0.458 125 L N 3.663 124.989 121.223 0.172 0.000 2.296 125 L HA 0.535 4.876 4.340 0.002 0.000 0.286 125 L C -0.092 176.842 176.870 0.106 0.000 1.023 125 L CA -0.352 54.577 54.840 0.148 0.000 0.812 125 L CB 1.330 43.432 42.059 0.073 0.000 1.223 125 L HN 0.672 nan 8.230 nan 0.000 0.421 126 R N 2.832 123.398 120.500 0.110 0.000 2.855 126 R HA 0.580 4.921 4.340 0.002 0.000 0.266 126 R C -1.573 174.773 176.300 0.077 0.000 1.034 126 R CA -1.113 55.035 56.100 0.079 0.000 0.944 126 R CB 2.426 32.754 30.300 0.047 0.000 1.219 126 R HN 0.284 nan 8.270 nan 0.000 0.474 127 L N 1.850 123.108 121.223 0.058 0.000 2.337 127 L HA 0.398 4.739 4.340 0.002 0.000 0.269 127 L C -1.438 175.404 176.870 -0.047 0.000 1.018 127 L CA -0.067 54.786 54.840 0.022 0.000 0.876 127 L CB 0.812 42.827 42.059 -0.073 0.000 1.236 127 L HN 0.446 nan 8.230 nan 0.000 0.436 128 D N 2.744 123.145 120.400 0.002 0.000 2.419 128 D HA 0.350 4.992 4.640 0.002 0.000 0.234 128 D C -0.475 175.836 176.300 0.019 0.000 1.014 128 D CA -0.485 53.485 54.000 -0.050 0.000 0.919 128 D CB 1.702 42.511 40.800 0.013 0.000 1.366 128 D HN 0.433 nan 8.370 nan 0.000 0.490 129 E N 0.352 120.531 120.200 -0.035 0.000 2.390 129 E HA 0.231 4.582 4.350 0.002 0.000 0.261 129 E C -0.229 176.401 176.600 0.050 0.000 1.076 129 E CA -0.232 56.192 56.400 0.039 0.000 0.905 129 E CB 1.084 30.778 29.700 -0.011 0.000 0.984 129 E HN 0.219 nan 8.360 nan 0.000 0.427 130 I N 2.994 123.600 120.570 0.060 0.000 2.411 130 I HA 0.086 4.258 4.170 0.002 0.000 0.284 130 I C 0.605 176.699 176.117 -0.039 0.000 1.012 130 I CA -0.166 61.126 61.300 -0.015 0.000 1.119 130 I CB 1.249 39.189 38.000 -0.101 0.000 1.261 130 I HN 0.360 nan 8.210 nan 0.000 0.448 131 V N 3.912 123.801 119.914 -0.043 0.000 2.948 131 V HA 0.050 4.171 4.120 0.002 0.000 0.234 131 V C 1.159 177.221 176.094 -0.054 0.000 1.205 131 V CA 0.857 63.133 62.300 -0.040 0.000 1.234 131 V CB 0.601 32.409 31.823 -0.025 0.000 1.020 131 V HN 0.798 nan 8.190 nan 0.000 0.491 132 T N -1.990 112.528 114.554 -0.059 0.000 2.862 132 T HA 0.315 4.666 4.350 0.002 0.000 0.276 132 T C 0.889 175.538 174.700 -0.085 0.000 0.974 132 T CA 0.230 62.291 62.100 -0.064 0.000 0.966 132 T CB 2.014 70.847 68.868 -0.058 0.000 1.072 132 T HN 0.166 nan 8.240 nan 0.000 0.538 133 E N 0.222 120.374 120.200 -0.080 0.000 2.058 133 E HA -0.093 4.258 4.350 0.002 0.000 0.194 133 E C 1.864 178.402 176.600 -0.102 0.000 0.997 133 E CA 1.467 57.811 56.400 -0.093 0.000 0.801 133 E CB -0.824 28.832 29.700 -0.074 0.000 0.746 133 E HN 0.697 nan 8.360 nan 0.000 0.450 134 L N 0.546 121.715 121.223 -0.089 0.000 2.141 134 L HA -0.163 4.179 4.340 0.002 0.000 0.209 134 L C 1.960 178.753 176.870 -0.129 0.000 1.094 134 L CA 1.272 56.054 54.840 -0.096 0.000 0.763 134 L CB -0.457 41.550 42.059 -0.087 0.000 0.908 134 L HN 0.158 nan 8.230 nan 0.000 0.437 135 D N 0.097 120.424 120.400 -0.122 0.000 2.117 135 D HA -0.156 4.486 4.640 0.002 0.000 0.197 135 D C 2.333 178.538 176.300 -0.159 0.000 0.987 135 D CA 1.108 55.033 54.000 -0.125 0.000 0.829 135 D CB -0.107 40.641 40.800 -0.086 0.000 0.961 135 D HN 0.239 nan 8.370 nan 0.000 0.460 136 R N 0.392 120.786 120.500 -0.176 0.000 2.081 136 R HA -0.097 4.244 4.340 0.002 0.000 0.235 136 R C 2.415 178.547 176.300 -0.280 0.000 1.131 136 R CA 1.053 57.009 56.100 -0.240 0.000 0.960 136 R CB -0.166 29.990 30.300 -0.241 0.000 0.856 136 R HN 0.361 nan 8.270 nan 0.000 0.436 137 Q N 0.306 119.969 119.800 -0.230 0.000 2.084 137 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 137 Q C 1.388 177.281 176.000 -0.178 0.000 0.978 137 Q CA 1.213 56.904 55.803 -0.186 0.000 0.844 137 Q CB -0.045 28.694 28.738 0.002 0.000 0.898 137 Q HN 0.304 nan 8.270 nan 0.000 0.426 138 D N 0.237 120.506 120.400 -0.219 0.000 2.309 138 D HA -0.082 4.559 4.640 0.002 0.000 0.212 138 D C 0.929 177.085 176.300 -0.241 0.000 0.968 138 D CA 0.956 54.726 54.000 -0.383 0.000 0.882 138 D CB 0.086 40.589 40.800 -0.495 0.000 0.918 138 D HN 0.249 nan 8.370 nan 0.000 0.503 139 A N -0.331 122.362 122.820 -0.211 0.000 2.465 139 A HA 0.225 4.547 4.320 0.002 0.000 0.255 139 A C 0.569 178.037 177.584 -0.193 0.000 1.274 139 A CA -0.111 51.892 52.037 -0.058 0.000 0.920 139 A CB 0.351 19.321 19.000 -0.050 0.000 1.033 139 A HN -0.027 nan 8.150 nan 0.000 0.516 140 T N 0.210 114.456 114.554 -0.513 0.000 2.797 140 T HA 0.682 5.034 4.350 0.002 0.000 0.279 140 T C -1.061 173.248 174.700 -0.651 0.000 0.991 140 T CA 0.025 61.860 62.100 -0.442 0.000 0.979 140 T CB 0.789 69.325 68.868 -0.553 0.000 0.943 140 T HN 0.151 nan 8.240 nan 0.000 0.444 141 F N 1.092 121.137 119.950 0.160 0.000 2.629 141 F HA 0.602 5.130 4.527 0.002 0.000 0.316 141 F C 0.139 176.171 175.800 0.387 0.000 1.081 141 F CA -1.231 56.941 58.000 0.286 0.000 0.954 141 F CB 2.037 41.202 39.000 0.275 0.000 1.337 141 F HN 0.258 nan 8.300 nan 0.000 0.474 142 K N 2.045 122.803 120.400 0.597 0.000 2.244 142 K HA 0.623 4.945 4.320 0.002 0.000 0.260 142 K C -1.218 175.623 176.600 0.402 0.000 0.951 142 K CA -0.419 56.092 56.287 0.374 0.000 0.826 142 K CB 1.054 33.710 32.500 0.260 0.000 1.108 142 K HN 0.617 nan 8.250 nan 0.000 0.433 143 I N 5.670 126.432 120.570 0.320 0.000 2.352 143 I HA 0.158 4.329 4.170 0.002 0.000 0.290 143 I C -0.137 176.109 176.117 0.215 0.000 1.036 143 I CA -0.545 60.981 61.300 0.377 0.000 1.336 143 I CB 0.761 38.975 38.000 0.357 0.000 1.407 143 I HN 0.419 nan 8.210 nan 0.000 0.497 144 I N 5.938 126.615 120.570 0.178 0.000 2.354 144 I HA 0.285 4.456 4.170 0.002 0.000 0.286 144 I C 0.436 176.589 176.117 0.060 0.000 1.007 144 I CA 0.015 61.388 61.300 0.122 0.000 1.167 144 I CB 1.057 39.158 38.000 0.169 0.000 1.320 144 I HN 0.494 nan 8.210 nan 0.000 0.458 145 S N 0.000 115.733 115.700 0.055 0.000 2.498 145 S HA 0.000 4.471 4.470 0.002 0.000 0.327 145 S CA 0.000 58.223 58.200 0.038 0.000 1.107 145 S CB 0.000 63.231 63.200 0.052 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517