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 1zye_1_I DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.006 63.100 -0.156 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 3 A N 0.043 122.867 122.820 0.007 0.000 2.486 3 A HA 0.749 5.069 4.320 -0.000 0.000 0.289 3 A C -0.535 177.069 177.584 0.034 0.000 1.176 3 A CA -0.698 51.363 52.037 0.041 0.000 0.757 3 A CB 1.602 20.611 19.000 0.017 0.000 1.337 3 A HN 0.060 nan 8.150 nan 0.000 0.423 4 V N 2.106 122.039 119.914 0.032 0.000 2.071 4 V HA 0.383 4.503 4.120 -0.000 0.000 0.254 4 V C 0.499 176.592 176.094 -0.002 0.000 1.456 4 V CA 1.045 63.359 62.300 0.024 0.000 1.383 4 V CB -1.359 30.485 31.823 0.034 0.000 1.433 4 V HN 1.204 nan 8.190 nan 0.000 0.499 5 T N -1.044 113.490 114.554 -0.033 0.000 5.188 5 T HA -0.015 4.335 4.350 -0.000 0.000 0.317 5 T C 0.059 174.685 174.700 -0.124 0.000 0.963 5 T CA -0.579 61.480 62.100 -0.068 0.000 0.458 5 T CB -0.565 68.280 68.868 -0.038 0.000 0.669 5 T HN 0.492 nan 8.240 nan 0.000 0.415 6 Q N 1.036 120.773 119.800 -0.106 0.000 2.180 6 Q HA 0.453 4.793 4.340 -0.000 0.000 0.241 6 Q C -0.440 175.452 176.000 -0.180 0.000 0.970 6 Q CA -0.829 54.901 55.803 -0.121 0.000 0.919 6 Q CB 1.021 29.739 28.738 -0.033 0.000 1.222 6 Q HN 0.487 nan 8.270 nan 0.000 0.482 7 H N -0.136 118.919 119.070 -0.025 0.000 2.732 7 H HA 0.248 4.804 4.556 -0.000 0.000 0.351 7 H C -0.234 175.067 175.328 -0.045 0.000 1.090 7 H CA -0.135 55.901 56.048 -0.021 0.000 1.431 7 H CB 0.836 30.591 29.762 -0.011 0.000 1.447 7 H HN 0.667 nan 8.280 nan 0.000 0.582 8 A N 5.027 127.892 122.820 0.076 0.000 2.477 8 A HA 0.215 4.535 4.320 -0.000 0.000 0.246 8 A C -1.985 175.582 177.584 -0.028 0.000 1.078 8 A CA -1.178 50.852 52.037 -0.013 0.000 0.770 8 A CB -0.373 18.709 19.000 0.136 0.000 1.011 8 A HN 0.454 nan 8.150 nan 0.000 0.494 9 P HA -0.012 nan 4.420 nan 0.000 0.266 9 P C -0.328 177.060 177.300 0.147 0.000 1.193 9 P CA 0.325 63.336 63.100 -0.149 0.000 0.770 9 P CB 0.131 31.563 31.700 -0.446 0.000 0.836 10 Y N 4.179 124.511 120.300 0.052 0.000 2.683 10 Y HA 0.247 4.797 4.550 -0.000 0.000 0.340 10 Y C 0.022 176.060 175.900 0.231 0.000 1.245 10 Y CA 0.430 58.570 58.100 0.067 0.000 1.485 10 Y CB -0.054 38.405 38.460 -0.002 0.000 1.328 10 Y HN 0.307 nan 8.280 nan 0.000 0.603 11 F N 3.585 123.122 119.950 -0.689 0.000 2.596 11 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 11 F C -1.597 173.805 175.800 -0.663 0.000 1.116 11 F CA -1.370 56.359 58.000 -0.450 0.000 0.957 11 F CB 1.421 40.332 39.000 -0.149 0.000 1.250 11 F HN 0.365 nan 8.300 nan 0.000 0.444 12 K N 2.050 122.340 120.400 -0.183 0.000 2.385 12 K HA 0.885 5.205 4.320 -0.000 0.000 0.248 12 K C -0.828 175.810 176.600 0.063 0.000 0.955 12 K CA -1.037 55.197 56.287 -0.088 0.000 0.816 12 K CB 2.430 34.949 32.500 0.032 0.000 1.250 12 K HN 1.249 nan 8.250 nan 0.000 0.434 13 G N 0.477 109.305 108.800 0.047 0.000 2.338 13 G HA2 0.134 4.094 3.960 -0.000 0.000 0.295 13 G HA3 0.134 4.094 3.960 -0.000 0.000 0.295 13 G C -1.442 173.435 174.900 -0.037 0.000 1.461 13 G CA -0.765 44.343 45.100 0.013 0.000 0.817 13 G HN 0.382 nan 8.290 nan 0.000 0.556 14 T N 0.937 115.413 114.554 -0.129 0.000 2.814 14 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 14 T C 0.575 175.191 174.700 -0.140 0.000 0.956 14 T CA 0.869 62.820 62.100 -0.247 0.000 1.123 14 T CB 1.086 69.544 68.868 -0.684 0.000 0.902 14 T HN 1.244 nan 8.240 nan 0.000 0.528 15 A N 2.941 125.733 122.820 -0.048 0.000 2.354 15 A HA 0.729 5.049 4.320 -0.000 0.000 0.321 15 A C -0.321 177.333 177.584 0.117 0.000 1.125 15 A CA -0.762 51.302 52.037 0.045 0.000 0.799 15 A CB 1.267 20.300 19.000 0.055 0.000 1.293 15 A HN 0.627 nan 8.150 nan 0.000 0.452 16 V N 2.684 122.702 119.914 0.174 0.000 2.322 16 V HA 0.119 4.239 4.120 -0.000 0.000 0.258 16 V C 1.036 177.194 176.094 0.107 0.000 1.074 16 V CA 0.030 62.459 62.300 0.215 0.000 0.909 16 V CB 0.327 32.301 31.823 0.252 0.000 1.090 16 V HN 0.736 nan 8.190 nan 0.000 0.486 17 V N 3.663 123.632 119.914 0.092 0.000 2.256 17 V HA -0.078 4.042 4.120 -0.000 0.000 0.240 17 V C 1.787 177.903 176.094 0.037 0.000 1.036 17 V CA 2.071 64.405 62.300 0.058 0.000 1.008 17 V CB 0.463 32.318 31.823 0.052 0.000 0.648 17 V HN 0.833 nan 8.190 nan 0.000 0.453 18 S N -0.562 115.156 115.700 0.030 0.000 2.967 18 S HA 0.277 4.747 4.470 -0.000 0.000 0.167 18 S C 1.503 176.119 174.600 0.027 0.000 0.696 18 S CA 0.440 58.658 58.200 0.029 0.000 0.874 18 S CB -0.030 63.188 63.200 0.031 0.000 0.718 18 S HN 0.510 nan 8.310 nan 0.000 0.634 19 G N 0.793 109.599 108.800 0.009 0.000 3.088 19 G HA2 0.314 4.274 3.960 -0.000 0.000 0.217 19 G HA3 0.314 4.274 3.960 -0.000 0.000 0.217 19 G C -0.023 174.821 174.900 -0.094 0.000 1.159 19 G CA -0.002 45.091 45.100 -0.012 0.000 0.760 19 G HN 0.381 nan 8.290 nan 0.000 0.550 20 E N -0.442 119.707 120.200 -0.084 0.000 2.299 20 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 20 E C -1.084 175.495 176.600 -0.036 0.000 0.911 20 E CA -0.992 55.299 56.400 -0.182 0.000 0.789 20 E CB 1.715 31.349 29.700 -0.109 0.000 1.246 20 E HN -0.004 nan 8.360 nan 0.000 0.427 21 F N 1.736 121.669 119.950 -0.030 0.000 2.443 21 F HA 0.381 4.908 4.527 0.000 0.000 0.353 21 F C 0.398 176.154 175.800 -0.074 0.000 1.101 21 F CA -0.376 57.576 58.000 -0.080 0.000 1.226 21 F CB 0.386 39.300 39.000 -0.143 0.000 1.140 21 F HN 0.178 nan 8.300 nan 0.000 0.557 22 K N 1.552 122.021 120.400 0.115 0.000 2.543 22 K HA 0.221 4.540 4.320 -0.000 0.000 0.255 22 K C -1.067 175.534 176.600 0.002 0.000 0.934 22 K CA -0.667 55.646 56.287 0.043 0.000 0.810 22 K CB 1.516 34.039 32.500 0.038 0.000 1.315 22 K HN 0.428 nan 8.250 nan 0.000 0.433 23 E N 3.966 124.158 120.200 -0.013 0.000 2.299 23 E HA 0.160 4.510 4.350 -0.000 0.000 0.272 23 E C -0.319 176.274 176.600 -0.011 0.000 1.043 23 E CA 0.003 56.390 56.400 -0.021 0.000 0.895 23 E CB 0.403 30.092 29.700 -0.019 0.000 1.011 23 E HN 0.513 nan 8.360 nan 0.000 0.432 24 I N -0.244 120.331 120.570 0.008 0.000 2.647 24 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 24 I C -0.201 175.904 176.117 -0.020 0.000 1.078 24 I CA -0.709 60.605 61.300 0.024 0.000 1.048 24 I CB 2.264 40.345 38.000 0.135 0.000 1.239 24 I HN 0.293 nan 8.210 nan 0.000 0.421 25 S N 4.467 120.086 115.700 -0.136 0.000 2.704 25 S HA 0.478 4.948 4.470 -0.000 0.000 0.296 25 S C 0.399 174.629 174.600 -0.617 0.000 1.138 25 S CA -0.799 57.118 58.200 -0.471 0.000 0.875 25 S CB 1.700 64.724 63.200 -0.295 0.000 1.151 25 S HN 0.878 nan 8.310 nan 0.000 0.500 26 L N 1.069 121.580 121.223 -1.187 0.000 2.127 26 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 26 L C 1.553 178.383 176.870 -0.066 0.000 1.089 26 L CA 2.111 56.546 54.840 -0.675 0.000 0.757 26 L CB -1.061 40.673 42.059 -0.542 0.000 0.899 26 L HN 0.765 nan 8.230 nan 0.000 0.434 27 D N -0.321 120.034 120.400 -0.075 0.000 2.178 27 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 27 D C 1.550 177.814 176.300 -0.061 0.000 0.980 27 D CA 1.271 55.272 54.000 0.001 0.000 0.842 27 D CB -0.241 40.580 40.800 0.035 0.000 0.948 27 D HN 0.427 nan 8.370 nan 0.000 0.472 28 D N -0.329 119.960 120.400 -0.186 0.000 2.309 28 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 28 D C 1.012 176.977 176.300 -0.557 0.000 0.968 28 D CA 0.540 54.286 54.000 -0.424 0.000 0.882 28 D CB -0.246 40.161 40.800 -0.654 0.000 0.918 28 D HN 0.335 nan 8.370 nan 0.000 0.503 29 F N -0.013 119.922 119.950 -0.026 0.000 2.661 29 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 29 F C 0.894 176.700 175.800 0.010 0.000 1.094 29 F CA -0.846 57.160 58.000 0.010 0.000 1.254 29 F CB 0.133 39.152 39.000 0.031 0.000 1.040 29 F HN -0.368 nan 8.300 nan 0.000 0.562 30 K N 0.909 121.377 120.400 0.113 0.000 2.511 30 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 30 K C 1.335 177.973 176.600 0.063 0.000 1.008 30 K CA 1.243 57.572 56.287 0.071 0.000 1.050 30 K CB 0.082 32.602 32.500 0.034 0.000 0.889 30 K HN 0.393 nan 8.250 nan 0.000 0.484 31 G N 2.883 111.716 108.800 0.055 0.000 2.189 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 31 G C -0.346 174.611 174.900 0.095 0.000 0.975 31 G CA 0.884 46.020 45.100 0.059 0.000 0.644 31 G HN 0.574 nan 8.290 nan 0.000 0.537 32 K N -0.924 119.550 120.400 0.124 0.000 2.295 32 K HA 0.608 4.928 4.320 -0.000 0.000 0.239 32 K C -0.848 175.864 176.600 0.188 0.000 0.991 32 K CA -1.061 55.345 56.287 0.199 0.000 0.845 32 K CB 1.470 34.111 32.500 0.234 0.000 1.197 32 K HN 0.029 nan 8.250 nan 0.000 0.441 33 Y N 1.006 121.387 120.300 0.134 0.000 2.309 33 Y HA 0.258 4.808 4.550 -0.000 0.000 0.327 33 Y C 0.161 176.124 175.900 0.105 0.000 1.172 33 Y CA -0.269 57.903 58.100 0.120 0.000 1.280 33 Y CB 0.787 39.326 38.460 0.133 0.000 1.234 33 Y HN 0.227 nan 8.280 nan 0.000 0.512 34 L N 3.728 125.049 121.223 0.164 0.000 2.362 34 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 34 L C -1.423 175.456 176.870 0.015 0.000 0.998 34 L CA -0.986 53.855 54.840 0.001 0.000 0.820 34 L CB 1.422 43.375 42.059 -0.177 0.000 1.270 34 L HN 0.342 nan 8.230 nan 0.000 0.415 35 V N 5.991 125.864 119.914 -0.069 0.000 2.288 35 V HA 0.228 4.348 4.120 -0.000 0.000 0.266 35 V C -0.040 175.960 176.094 -0.155 0.000 1.048 35 V CA -0.392 61.866 62.300 -0.070 0.000 0.842 35 V CB 1.299 33.029 31.823 -0.155 0.000 1.064 35 V HN 0.473 nan 8.190 nan 0.000 0.472 36 L N 7.649 128.804 121.223 -0.113 0.000 2.265 36 L HA 0.706 5.046 4.340 -0.000 0.000 0.288 36 L C -0.636 176.174 176.870 -0.100 0.000 1.058 36 L CA 0.072 54.739 54.840 -0.289 0.000 0.809 36 L CB 0.787 42.575 42.059 -0.452 0.000 1.179 36 L HN 0.585 nan 8.230 nan 0.000 0.429 37 F N 3.619 123.289 119.950 -0.467 0.000 2.591 37 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 37 F C -1.816 173.795 175.800 -0.316 0.000 1.098 37 F CA -1.205 56.628 58.000 -0.278 0.000 0.937 37 F CB 0.930 39.741 39.000 -0.315 0.000 1.250 37 F HN 0.214 nan 8.300 nan 0.000 0.447 38 F N 3.623 123.530 119.950 -0.072 0.000 2.458 38 F HA 0.667 5.194 4.527 0.000 0.000 0.330 38 F C -0.559 175.271 175.800 0.051 0.000 1.082 38 F CA -0.966 56.928 58.000 -0.178 0.000 0.995 38 F CB 1.738 40.674 39.000 -0.106 0.000 1.170 38 F HN 0.629 nan 8.300 nan 0.000 0.478 39 Y N 0.760 121.097 120.300 0.061 0.000 2.553 39 Y HA 0.630 5.180 4.550 -0.000 0.000 0.347 39 Y C -2.756 173.191 175.900 0.079 0.000 1.019 39 Y CA -2.901 55.264 58.100 0.107 0.000 1.032 39 Y CB 0.829 39.361 38.460 0.121 0.000 1.284 39 Y HN 0.232 nan 8.280 nan 0.000 0.466 40 P HA -0.063 nan 4.420 nan 0.000 0.205 40 P C -0.634 176.658 177.300 -0.014 0.000 1.193 40 P CA 1.434 64.570 63.100 0.060 0.000 0.929 40 P CB 0.375 32.128 31.700 0.088 0.000 0.772 41 L N -1.893 119.368 121.223 0.063 0.000 2.409 41 L HA 0.371 4.711 4.340 -0.000 0.000 0.262 41 L C -0.366 176.490 176.870 -0.023 0.000 0.992 41 L CA -1.218 53.613 54.840 -0.016 0.000 0.817 41 L CB 1.795 43.810 42.059 -0.073 0.000 1.350 41 L HN -0.174 nan 8.230 nan 0.000 0.411 42 D N 1.006 121.300 120.400 -0.178 0.000 2.400 42 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 42 D C 0.195 175.841 176.300 -1.089 0.000 1.157 42 D CA 0.523 53.972 54.000 -0.919 0.000 0.889 42 D CB 0.319 40.662 40.800 -0.762 0.000 1.199 42 D HN 0.393 nan 8.370 nan 0.000 0.436 43 F N -2.016 116.864 119.950 -1.783 0.000 3.057 43 F HA -0.242 4.285 4.527 -0.000 0.000 0.287 43 F C 0.856 176.300 175.800 -0.593 0.000 0.834 43 F CA 0.704 58.140 58.000 -0.940 0.000 1.147 43 F CB -2.677 35.973 39.000 -0.583 0.000 1.245 43 F HN 0.229 nan 8.300 nan 0.000 0.509 44 T N -2.897 111.404 114.554 -0.421 0.000 2.867 44 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 44 T C 0.994 175.587 174.700 -0.178 0.000 1.000 44 T CA -0.623 61.189 62.100 -0.480 0.000 1.042 44 T CB 1.097 69.804 68.868 -0.268 0.000 0.973 44 T HN -0.024 nan 8.240 nan 0.000 0.465 45 F N 1.378 121.412 119.950 0.141 0.000 2.269 45 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 45 F C 2.329 178.214 175.800 0.142 0.000 1.082 45 F CA 0.157 58.246 58.000 0.147 0.000 1.360 45 F CB -1.358 37.705 39.000 0.104 0.000 1.041 45 F HN 0.401 nan 8.300 nan 0.000 0.512 46 V N -1.845 118.203 119.914 0.223 0.000 2.379 46 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 46 V C 2.373 178.563 176.094 0.161 0.000 1.044 46 V CA 1.422 63.826 62.300 0.174 0.000 1.036 46 V CB -1.072 30.832 31.823 0.136 0.000 0.664 46 V HN 0.493 nan 8.190 nan 0.000 0.453 47 C N 0.711 120.123 119.300 0.187 0.000 2.464 47 C HA 0.049 4.509 4.460 -0.000 0.000 0.278 47 C C 0.785 175.837 174.990 0.103 0.000 1.375 47 C CA 1.055 60.181 59.018 0.180 0.000 1.761 47 C CB -1.312 26.577 27.740 0.249 0.000 1.944 47 C HN 0.527 nan 8.230 nan 0.000 0.509 48 P HA -0.107 nan 4.420 nan 0.000 0.217 48 P C 1.603 178.834 177.300 -0.115 0.000 1.151 48 P CA 2.424 65.455 63.100 -0.114 0.000 0.828 48 P CB -0.468 31.199 31.700 -0.055 0.000 0.788 49 T N -1.323 113.218 114.554 -0.022 0.000 2.684 49 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 49 T C 1.961 176.644 174.700 -0.028 0.000 1.036 49 T CA 1.539 63.626 62.100 -0.022 0.000 1.148 49 T CB -0.959 67.915 68.868 0.011 0.000 0.863 49 T HN 0.159 nan 8.240 nan 0.000 0.436 50 E N 0.473 120.673 120.200 0.000 0.000 2.072 50 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 50 E C 2.299 178.946 176.600 0.079 0.000 0.985 50 E CA 1.144 57.557 56.400 0.022 0.000 0.801 50 E CB -0.255 29.486 29.700 0.068 0.000 0.750 50 E HN 0.723 nan 8.360 nan 0.000 0.452 51 I N 0.899 121.494 120.570 0.042 0.000 2.142 51 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 51 I C 2.546 178.686 176.117 0.038 0.000 1.078 51 I CA 0.975 62.319 61.300 0.073 0.000 1.343 51 I CB -0.324 37.555 38.000 -0.201 0.000 1.046 51 I HN 0.141 nan 8.210 nan 0.000 0.405 52 I N 0.982 121.506 120.570 -0.076 0.000 2.118 52 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 52 I C 2.872 178.973 176.117 -0.027 0.000 1.070 52 I CA 1.635 62.890 61.300 -0.076 0.000 1.327 52 I CB -0.549 37.390 38.000 -0.101 0.000 1.034 52 I HN 0.257 nan 8.210 nan 0.000 0.405 53 A N 0.741 123.534 122.820 -0.045 0.000 1.909 53 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 53 A C 2.142 179.666 177.584 -0.100 0.000 1.223 53 A CA 2.275 54.253 52.037 -0.098 0.000 0.658 53 A CB -1.353 17.545 19.000 -0.171 0.000 0.831 53 A HN 0.379 nan 8.150 nan 0.000 0.462 54 F N -0.154 119.748 119.950 -0.081 0.000 2.102 54 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 54 F C 3.035 178.833 175.800 -0.003 0.000 1.105 54 F CA 1.730 59.688 58.000 -0.071 0.000 1.239 54 F CB -0.684 38.202 39.000 -0.191 0.000 0.991 54 F HN 0.255 nan 8.300 nan 0.000 0.474 55 S N -0.164 115.638 115.700 0.170 0.000 2.365 55 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 55 S C 1.784 176.434 174.600 0.084 0.000 1.039 55 S CA 1.873 60.122 58.200 0.082 0.000 1.033 55 S CB -0.503 62.688 63.200 -0.016 0.000 0.887 55 S HN 0.302 nan 8.310 nan 0.000 0.447 56 D N 1.450 121.886 120.400 0.060 0.000 2.119 56 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 56 D C 1.771 178.125 176.300 0.089 0.000 0.987 56 D CA 1.101 55.133 54.000 0.053 0.000 0.858 56 D CB -0.444 40.364 40.800 0.013 0.000 1.008 56 D HN 0.395 nan 8.370 nan 0.000 0.450 57 K N 1.282 121.733 120.400 0.085 0.000 2.589 57 K HA -0.004 4.315 4.320 -0.000 0.000 0.195 57 K C 1.755 178.530 176.600 0.292 0.000 1.040 57 K CA 0.437 56.799 56.287 0.124 0.000 0.950 57 K CB -0.263 32.276 32.500 0.064 0.000 0.781 57 K HN 0.105 nan 8.250 nan 0.000 0.486 58 A N 2.336 125.343 122.820 0.311 0.000 1.884 58 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 58 A C 2.498 180.439 177.584 0.595 0.000 1.197 58 A CA 2.710 55.008 52.037 0.436 0.000 0.637 58 A CB -0.852 18.347 19.000 0.333 0.000 0.827 58 A HN 0.510 nan 8.150 nan 0.000 0.450 59 S N -0.221 115.716 115.700 0.394 0.000 2.365 59 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 59 S C 1.716 176.471 174.600 0.258 0.000 1.039 59 S CA 1.616 60.007 58.200 0.317 0.000 1.033 59 S CB -0.699 62.577 63.200 0.126 0.000 0.887 59 S HN 0.661 nan 8.310 nan 0.000 0.447 60 E N 0.670 120.954 120.200 0.140 0.000 2.136 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.202 60 E C 1.658 178.226 176.600 -0.053 0.000 1.019 60 E CA 1.867 58.261 56.400 -0.011 0.000 0.819 60 E CB -0.365 29.251 29.700 -0.140 0.000 0.739 60 E HN 0.673 nan 8.360 nan 0.000 0.458 61 F N -0.420 119.566 119.950 0.061 0.000 2.113 61 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 61 F C 2.306 178.085 175.800 -0.036 0.000 1.103 61 F CA 1.640 59.637 58.000 -0.005 0.000 1.248 61 F CB -0.431 38.548 39.000 -0.036 0.000 0.999 61 F HN 0.114 nan 8.300 nan 0.000 0.475 62 H N -0.397 118.823 119.070 0.251 0.000 2.422 62 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 62 H C 1.759 177.154 175.328 0.113 0.000 1.098 62 H CA 1.648 57.797 56.048 0.169 0.000 1.315 62 H CB -0.466 29.378 29.762 0.137 0.000 1.382 62 H HN 0.153 nan 8.280 nan 0.000 0.523 63 D N 0.064 120.575 120.400 0.185 0.000 2.097 63 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 63 D C 1.713 178.048 176.300 0.059 0.000 0.989 63 D CA 1.546 55.604 54.000 0.096 0.000 0.827 63 D CB -0.333 40.497 40.800 0.050 0.000 0.966 63 D HN 0.402 nan 8.370 nan 0.000 0.456 64 V N -1.760 118.173 119.914 0.031 0.000 3.337 64 V HA 0.253 4.373 4.120 -0.000 0.000 0.343 64 V C 0.263 176.370 176.094 0.022 0.000 1.302 64 V CA -0.242 62.054 62.300 -0.006 0.000 1.268 64 V CB -0.755 31.024 31.823 -0.074 0.000 1.185 64 V HN 0.107 nan 8.190 nan 0.000 0.447 65 N N -0.741 118.012 118.700 0.089 0.000 2.862 65 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 65 N C -0.352 175.276 175.510 0.195 0.000 1.116 65 N CA 1.079 54.214 53.050 0.142 0.000 0.727 65 N CB -1.548 37.032 38.487 0.154 0.000 1.083 65 N HN 0.724 nan 8.380 nan 0.000 0.555 66 C N 1.165 120.557 119.300 0.154 0.000 2.397 66 C HA 0.376 4.836 4.460 -0.000 0.000 0.325 66 C C -0.053 174.947 174.990 0.017 0.000 1.201 66 C CA -0.696 58.436 59.018 0.190 0.000 1.377 66 C CB 0.988 28.901 27.740 0.289 0.000 2.038 66 C HN 0.137 nan 8.230 nan 0.000 0.457 67 E N 2.667 122.901 120.200 0.058 0.000 2.318 67 E HA 0.493 4.843 4.350 -0.000 0.000 0.265 67 E C -0.753 175.769 176.600 -0.130 0.000 1.069 67 E CA -0.214 56.178 56.400 -0.013 0.000 0.893 67 E CB 1.720 31.608 29.700 0.313 0.000 1.076 67 E HN 0.514 nan 8.360 nan 0.000 0.414 68 V N 1.917 121.736 119.914 -0.158 0.000 2.443 68 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 68 V C -0.578 175.420 176.094 -0.161 0.000 1.021 68 V CA -0.832 61.324 62.300 -0.240 0.000 0.848 68 V CB 1.888 33.517 31.823 -0.325 0.000 0.998 68 V HN 0.416 nan 8.190 nan 0.000 0.424 69 V N 4.819 124.578 119.914 -0.258 0.000 2.487 69 V HA 0.954 5.074 4.120 -0.000 0.000 0.298 69 V C 0.147 175.924 176.094 -0.529 0.000 1.028 69 V CA -0.199 61.919 62.300 -0.303 0.000 0.860 69 V CB 1.592 33.248 31.823 -0.277 0.000 0.991 69 V HN 1.077 nan 8.190 nan 0.000 0.427 70 A N 5.542 128.002 122.820 -0.601 0.000 2.310 70 A HA 0.853 5.173 4.320 -0.000 0.000 0.299 70 A C -0.403 176.708 177.584 -0.788 0.000 1.147 70 A CA -0.154 51.206 52.037 -1.129 0.000 0.818 70 A CB 1.535 20.017 19.000 -0.864 0.000 1.096 70 A HN 1.936 nan 8.150 nan 0.000 0.495 71 V N 1.968 121.314 119.914 -0.945 0.000 2.925 71 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 71 V C -0.292 175.303 176.094 -0.831 0.000 1.104 71 V CA 0.489 62.316 62.300 -0.789 0.000 0.954 71 V CB 2.309 33.540 31.823 -0.987 0.000 1.022 71 V HN 1.893 nan 8.190 nan 0.000 0.427 72 S N 3.282 118.616 115.700 -0.610 0.000 2.656 72 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 72 S C 0.468 174.937 174.600 -0.218 0.000 1.168 72 S CA 0.043 57.918 58.200 -0.542 0.000 0.817 72 S CB 1.111 63.691 63.200 -1.033 0.000 1.146 72 S HN 2.039 nan 8.310 nan 0.000 0.475 73 V N -1.299 118.517 119.914 -0.162 0.000 3.510 73 V HA 0.213 4.333 4.120 -0.000 0.000 0.270 73 V C 0.279 176.305 176.094 -0.112 0.000 1.201 73 V CA 0.634 62.875 62.300 -0.098 0.000 1.166 73 V CB -1.347 30.436 31.823 -0.066 0.000 0.825 73 V HN 0.712 nan 8.190 nan 0.000 0.484 74 D N 2.093 122.404 120.400 -0.149 0.000 2.358 74 D HA 0.253 4.893 4.640 -0.000 0.000 0.244 74 D C 0.560 176.664 176.300 -0.327 0.000 1.163 74 D CA 0.764 54.646 54.000 -0.197 0.000 0.945 74 D CB 1.590 42.284 40.800 -0.177 0.000 1.152 74 D HN 0.601 nan 8.370 nan 0.000 0.451 75 S N 0.411 115.959 115.700 -0.252 0.000 2.579 75 S HA -0.052 4.418 4.470 -0.000 0.000 0.275 75 S C 1.439 175.769 174.600 -0.451 0.000 1.345 75 S CA -0.409 57.640 58.200 -0.252 0.000 1.031 75 S CB 0.545 63.670 63.200 -0.124 0.000 0.892 75 S HN 0.578 nan 8.310 nan 0.000 0.529 76 H N 1.021 119.842 119.070 -0.415 0.000 2.491 76 H HA -0.042 4.514 4.556 -0.000 0.000 0.290 76 H C 1.183 176.281 175.328 -0.383 0.000 1.050 76 H CA 0.991 56.745 56.048 -0.491 0.000 1.309 76 H CB -0.634 28.719 29.762 -0.681 0.000 1.392 76 H HN 0.641 nan 8.280 nan 0.000 0.554 77 F N 2.194 121.801 119.950 -0.572 0.000 2.075 77 F HA -0.146 4.380 4.527 -0.000 0.000 0.297 77 F C 2.911 178.732 175.800 0.034 0.000 1.113 77 F CA 1.347 59.246 58.000 -0.168 0.000 1.218 77 F CB -0.531 38.339 39.000 -0.218 0.000 0.984 77 F HN 0.091 nan 8.300 nan 0.000 0.472 78 S N -0.926 114.860 115.700 0.143 0.000 2.374 78 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 78 S C 1.825 176.580 174.600 0.260 0.000 1.037 78 S CA 1.506 59.840 58.200 0.223 0.000 1.024 78 S CB -0.544 62.715 63.200 0.097 0.000 0.861 78 S HN 0.364 nan 8.310 nan 0.000 0.456 79 H N 0.872 120.023 119.070 0.135 0.000 2.267 79 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 79 H C 2.165 177.626 175.328 0.223 0.000 1.080 79 H CA 1.300 57.447 56.048 0.167 0.000 1.278 79 H CB -1.121 28.722 29.762 0.134 0.000 1.365 79 H HN 0.185 nan 8.280 nan 0.000 0.489 80 L N 0.808 122.264 121.223 0.389 0.000 1.963 80 L HA -0.230 4.110 4.340 -0.000 0.000 0.220 80 L C 2.569 179.639 176.870 0.333 0.000 1.076 80 L CA 2.250 57.292 54.840 0.337 0.000 0.772 80 L CB -1.430 40.860 42.059 0.385 0.000 0.892 80 L HN 0.313 nan 8.230 nan 0.000 0.435 81 A N -1.822 121.231 122.820 0.388 0.000 1.985 81 A HA -0.328 3.992 4.320 -0.000 0.000 0.223 81 A C 2.149 180.091 177.584 0.597 0.000 1.189 81 A CA 2.324 54.635 52.037 0.458 0.000 0.658 81 A CB -1.431 17.872 19.000 0.505 0.000 0.820 81 A HN 0.757 nan 8.150 nan 0.000 0.464 82 W N -0.145 121.297 121.300 0.235 0.000 2.494 82 W HA 0.086 4.746 4.660 -0.000 0.000 0.286 82 W C 1.934 178.482 176.519 0.049 0.000 1.218 82 W CA 0.593 57.943 57.345 0.009 0.000 1.313 82 W CB -0.553 28.611 29.460 -0.493 0.000 1.105 82 W HN 0.319 nan 8.180 nan 0.000 0.561 83 I N 1.110 121.794 120.570 0.190 0.000 2.208 83 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 83 I C 1.767 177.943 176.117 0.098 0.000 1.097 83 I CA 1.446 62.778 61.300 0.053 0.000 1.363 83 I CB -0.583 37.456 38.000 0.065 0.000 1.051 83 I HN -0.119 nan 8.210 nan 0.000 0.413 84 N N 0.217 119.022 118.700 0.174 0.000 2.550 84 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 84 N C 0.276 175.892 175.510 0.177 0.000 1.110 84 N CA 0.566 53.714 53.050 0.163 0.000 0.912 84 N CB -0.329 38.259 38.487 0.168 0.000 0.968 84 N HN 0.263 nan 8.380 nan 0.000 0.448 85 T N 2.957 117.651 114.554 0.233 0.000 2.794 85 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 85 T C -2.471 172.307 174.700 0.129 0.000 0.949 85 T CA -1.186 61.053 62.100 0.232 0.000 1.101 85 T CB 1.615 70.726 68.868 0.405 0.000 0.905 85 T HN -0.024 nan 8.240 nan 0.000 0.516 86 P HA 0.244 nan 4.420 nan 0.000 0.271 86 P C 0.755 178.088 177.300 0.056 0.000 1.216 86 P CA -0.417 62.722 63.100 0.065 0.000 0.771 86 P CB 0.672 32.410 31.700 0.063 0.000 0.864 87 R N 2.542 123.053 120.500 0.018 0.000 2.119 87 R HA -0.250 4.090 4.340 -0.000 0.000 0.246 87 R C 2.034 178.358 176.300 0.039 0.000 1.146 87 R CA 1.633 57.735 56.100 0.003 0.000 0.962 87 R CB -0.404 29.884 30.300 -0.019 0.000 0.863 87 R HN 0.514 nan 8.270 nan 0.000 0.442 88 K N 0.890 121.315 120.400 0.042 0.000 2.097 88 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 88 K C 0.373 177.016 176.600 0.072 0.000 1.052 88 K CA 1.900 58.216 56.287 0.049 0.000 0.932 88 K CB -0.153 32.374 32.500 0.044 0.000 0.716 88 K HN 0.338 nan 8.250 nan 0.000 0.455 89 N N -0.383 118.374 118.700 0.095 0.000 2.558 89 N HA 0.096 4.836 4.740 -0.000 0.000 0.281 89 N C 0.558 176.181 175.510 0.188 0.000 1.219 89 N CA 0.683 53.807 53.050 0.125 0.000 0.942 89 N CB 1.106 39.666 38.487 0.121 0.000 1.241 89 N HN 0.445 nan 8.380 nan 0.000 0.511 90 G N -0.319 108.590 108.800 0.182 0.000 2.179 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 90 G C 0.570 175.660 174.900 0.317 0.000 0.977 90 G CA 0.098 45.356 45.100 0.263 0.000 0.641 90 G HN 0.650 nan 8.290 nan 0.000 0.533 91 G N -0.991 107.937 108.800 0.213 0.000 2.516 91 G HA2 0.552 4.512 3.960 -0.000 0.000 0.276 91 G HA3 0.552 4.512 3.960 -0.000 0.000 0.276 91 G C 1.155 175.821 174.900 -0.390 0.000 1.390 91 G CA 0.006 45.136 45.100 0.052 0.000 1.050 91 G HN 0.468 nan 8.290 nan 0.000 0.519 92 L N -0.319 120.540 121.223 -0.608 0.000 2.388 92 L HA 0.297 4.637 4.340 -0.000 0.000 0.209 92 L C 1.791 178.504 176.870 -0.262 0.000 1.061 92 L CA 0.823 55.311 54.840 -0.586 0.000 0.834 92 L CB -0.601 41.011 42.059 -0.744 0.000 1.029 92 L HN 0.978 nan 8.230 nan 0.000 0.473 93 G N -0.071 108.645 108.800 -0.140 0.000 2.645 93 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.239 93 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.239 93 G C -0.287 174.609 174.900 -0.005 0.000 1.331 93 G CA 0.204 45.287 45.100 -0.028 0.000 0.890 93 G HN 0.513 nan 8.290 nan 0.000 0.572 94 H N -0.472 118.577 119.070 -0.036 0.000 3.140 94 H HA 0.413 4.969 4.556 -0.000 0.000 0.316 94 H C 0.537 175.844 175.328 -0.036 0.000 0.986 94 H CA 1.323 57.356 56.048 -0.025 0.000 1.397 94 H CB 0.294 30.047 29.762 -0.014 0.000 1.377 94 H HN 0.699 nan 8.280 nan 0.000 0.585 95 M N 4.685 123.935 119.600 -0.584 0.000 2.243 95 M HA 0.275 4.755 4.480 -0.000 0.000 0.324 95 M C -0.099 175.893 176.300 -0.512 0.000 1.031 95 M CA -0.225 54.816 55.300 -0.432 0.000 0.949 95 M CB 1.394 33.857 32.600 -0.227 0.000 1.615 95 M HN 0.684 nan 8.290 nan 0.000 0.430 96 N N 4.247 122.773 118.700 -0.289 0.000 2.280 96 N HA 0.237 4.977 4.740 -0.000 0.000 0.192 96 N C -0.571 174.948 175.510 0.016 0.000 1.109 96 N CA 0.353 53.331 53.050 -0.119 0.000 0.855 96 N CB 0.068 38.550 38.487 -0.008 0.000 0.974 96 N HN 0.674 nan 8.380 nan 0.000 0.482 97 I N -2.494 118.073 120.570 -0.005 0.000 2.569 97 I HA 0.652 4.822 4.170 -0.000 0.000 0.296 97 I C -0.077 176.033 176.117 -0.011 0.000 1.028 97 I CA -1.391 59.931 61.300 0.035 0.000 1.082 97 I CB 1.813 39.831 38.000 0.030 0.000 1.264 97 I HN -0.288 nan 8.210 nan 0.000 0.429 98 A N 5.443 128.274 122.820 0.018 0.000 2.540 98 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 98 A C -0.498 177.035 177.584 -0.085 0.000 1.061 98 A CA 0.068 52.106 52.037 0.002 0.000 0.758 98 A CB 0.067 19.108 19.000 0.068 0.000 0.991 98 A HN 0.622 nan 8.150 nan 0.000 0.502 99 L N 3.060 124.235 121.223 -0.080 0.000 2.301 99 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 99 L C -0.363 176.470 176.870 -0.062 0.000 1.022 99 L CA -0.192 54.538 54.840 -0.184 0.000 0.854 99 L CB 1.109 43.006 42.059 -0.271 0.000 1.226 99 L HN 0.702 nan 8.230 nan 0.000 0.429 100 L N 2.868 124.013 121.223 -0.131 0.000 2.305 100 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 100 L C 0.406 177.330 176.870 0.089 0.000 1.085 100 L CA 0.455 55.264 54.840 -0.051 0.000 0.813 100 L CB 1.499 43.432 42.059 -0.211 0.000 1.157 100 L HN 0.576 nan 8.230 nan 0.000 0.436 101 S N 2.862 118.616 115.700 0.090 0.000 2.513 101 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 101 S C -0.296 174.275 174.600 -0.049 0.000 1.254 101 S CA -0.530 57.666 58.200 -0.007 0.000 1.053 101 S CB 0.371 63.529 63.200 -0.071 0.000 0.958 101 S HN 0.701 nan 8.310 nan 0.000 0.491 102 D N 4.988 125.347 120.400 -0.069 0.000 2.683 102 D HA 0.200 4.840 4.640 -0.000 0.000 0.309 102 D C 1.082 177.358 176.300 -0.040 0.000 1.238 102 D CA -0.286 53.686 54.000 -0.047 0.000 0.936 102 D CB -0.236 40.542 40.800 -0.037 0.000 1.001 102 D HN 0.555 nan 8.370 nan 0.000 0.505 103 L N 0.711 121.913 121.223 -0.034 0.000 2.141 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 103 L C 1.768 178.630 176.870 -0.014 0.000 1.094 103 L CA 1.623 56.445 54.840 -0.030 0.000 0.763 103 L CB -0.138 41.916 42.059 -0.008 0.000 0.908 103 L HN 0.360 nan 8.230 nan 0.000 0.437 104 T N -4.688 109.866 114.554 0.001 0.000 3.148 104 T HA 0.002 4.351 4.350 -0.000 0.000 0.253 104 T C 1.091 175.796 174.700 0.008 0.000 1.134 104 T CA 0.134 62.239 62.100 0.009 0.000 1.051 104 T CB 0.084 68.965 68.868 0.021 0.000 0.959 104 T HN 0.289 nan 8.240 nan 0.000 0.525 105 K N -0.527 119.875 120.400 0.003 0.000 3.495 105 K HA -0.251 4.069 4.320 -0.000 0.000 0.315 105 K C 1.515 178.129 176.600 0.023 0.000 1.301 105 K CA 1.118 57.408 56.287 0.005 0.000 0.985 105 K CB -1.088 31.408 32.500 -0.006 0.000 1.244 105 K HN 0.250 nan 8.250 nan 0.000 0.433 106 Q N 0.338 120.160 119.800 0.037 0.000 2.224 106 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 106 Q C 1.861 177.917 176.000 0.092 0.000 0.970 106 Q CA 1.378 57.214 55.803 0.055 0.000 0.865 106 Q CB 0.077 28.852 28.738 0.061 0.000 0.922 106 Q HN 0.565 nan 8.270 nan 0.000 0.445 107 I N -0.230 120.407 120.570 0.112 0.000 2.277 107 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 107 I C 2.055 178.311 176.117 0.231 0.000 1.094 107 I CA 0.760 62.174 61.300 0.189 0.000 1.393 107 I CB -0.151 37.905 38.000 0.093 0.000 1.078 107 I HN -0.013 nan 8.210 nan 0.000 0.417 108 S N 0.487 116.274 115.700 0.146 0.000 2.399 108 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 108 S C 1.990 176.533 174.600 -0.095 0.000 1.022 108 S CA 1.043 59.185 58.200 -0.095 0.000 0.983 108 S CB -0.357 62.797 63.200 -0.076 0.000 0.803 108 S HN 0.355 nan 8.310 nan 0.000 0.480 109 R N 1.457 121.951 120.500 -0.009 0.000 2.070 109 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 109 R C 1.380 177.671 176.300 -0.016 0.000 1.137 109 R CA 1.848 57.939 56.100 -0.016 0.000 0.945 109 R CB -0.302 29.999 30.300 0.001 0.000 0.845 109 R HN 0.219 nan 8.270 nan 0.000 0.430 110 D N -0.498 119.916 120.400 0.023 0.000 2.178 110 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 110 D C 1.307 177.498 176.300 -0.182 0.000 0.980 110 D CA 1.241 55.217 54.000 -0.041 0.000 0.842 110 D CB -0.185 40.619 40.800 0.008 0.000 0.948 110 D HN 0.357 nan 8.370 nan 0.000 0.472 111 Y N 0.052 120.238 120.300 -0.189 0.000 2.529 111 Y HA 0.240 4.790 4.550 -0.000 0.000 0.290 111 Y C 1.679 177.467 175.900 -0.185 0.000 1.177 111 Y CA 0.368 58.279 58.100 -0.314 0.000 1.305 111 Y CB 0.100 38.252 38.460 -0.514 0.000 1.047 111 Y HN -0.005 nan 8.280 nan 0.000 0.522 112 G N 0.746 109.511 108.800 -0.059 0.000 2.295 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 112 G C 0.523 175.393 174.900 -0.050 0.000 1.055 112 G CA 0.634 45.708 45.100 -0.044 0.000 0.922 112 G HN 0.659 nan 8.290 nan 0.000 0.503 113 V N -2.885 116.942 119.914 -0.144 0.000 3.253 113 V HA 0.677 4.797 4.120 -0.000 0.000 0.320 113 V C 0.630 176.629 176.094 -0.158 0.000 1.442 113 V CA 0.165 62.359 62.300 -0.178 0.000 1.097 113 V CB 0.710 32.336 31.823 -0.328 0.000 1.008 113 V HN 0.681 nan 8.190 nan 0.000 0.463 114 L N 2.209 123.360 121.223 -0.120 0.000 2.268 114 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 114 L C -0.235 176.605 176.870 -0.050 0.000 1.064 114 L CA -0.446 54.345 54.840 -0.082 0.000 0.824 114 L CB 0.823 42.843 42.059 -0.064 0.000 1.202 114 L HN 0.182 nan 8.230 nan 0.000 0.433 115 L N 5.598 126.797 121.223 -0.040 0.000 2.530 115 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 115 L C 1.548 178.405 176.870 -0.022 0.000 1.141 115 L CA 0.711 55.536 54.840 -0.025 0.000 0.905 115 L CB 0.084 42.133 42.059 -0.017 0.000 1.202 115 L HN 0.659 nan 8.230 nan 0.000 0.473 116 E N 2.725 122.914 120.200 -0.019 0.000 2.208 116 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 116 E C 1.838 178.431 176.600 -0.013 0.000 0.988 116 E CA 0.959 57.350 56.400 -0.016 0.000 0.828 116 E CB 0.171 29.863 29.700 -0.014 0.000 0.763 116 E HN 0.897 nan 8.360 nan 0.000 0.478 117 G N 2.923 111.716 108.800 -0.011 0.000 2.639 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 117 G C -0.503 174.392 174.900 -0.008 0.000 1.267 117 G CA 1.081 46.176 45.100 -0.008 0.000 0.801 117 G HN 0.328 nan 8.290 nan 0.000 0.592 118 P HA 0.165 nan 4.420 nan 0.000 0.221 118 P C 1.054 178.345 177.300 -0.015 0.000 1.155 118 P CA 1.492 64.586 63.100 -0.010 0.000 0.812 118 P CB 0.011 31.707 31.700 -0.008 0.000 0.801 119 G N 0.200 108.990 108.800 -0.017 0.000 2.164 119 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 119 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 119 G C -0.284 174.600 174.900 -0.027 0.000 1.031 119 G CA 0.064 45.151 45.100 -0.021 0.000 0.730 119 G HN 0.558 nan 8.290 nan 0.000 0.501 120 L N -3.105 118.102 121.223 -0.027 0.000 2.359 120 L HA 0.996 5.336 4.340 -0.000 0.000 0.256 120 L C 0.221 177.072 176.870 -0.031 0.000 1.026 120 L CA -0.840 53.981 54.840 -0.032 0.000 0.828 120 L CB 1.424 43.466 42.059 -0.029 0.000 1.406 120 L HN 0.774 nan 8.230 nan 0.000 0.413 121 A N 1.662 124.464 122.820 -0.031 0.000 2.322 121 A HA 0.601 4.921 4.320 -0.000 0.000 0.269 121 A C 0.130 177.711 177.584 -0.006 0.000 1.094 121 A CA -0.559 51.455 52.037 -0.037 0.000 0.807 121 A CB 0.521 19.522 19.000 0.001 0.000 1.047 121 A HN 0.748 nan 8.150 nan 0.000 0.487 122 L N 0.566 121.775 121.223 -0.024 0.000 2.479 122 L HA 0.267 4.607 4.340 -0.000 0.000 0.248 122 L C 0.924 177.837 176.870 0.071 0.000 1.205 122 L CA -0.348 54.501 54.840 0.015 0.000 0.817 122 L CB 0.373 42.425 42.059 -0.011 0.000 1.162 122 L HN 0.731 nan 8.230 nan 0.000 0.486 123 R N 0.751 121.309 120.500 0.097 0.000 3.710 123 R HA 0.165 4.505 4.340 -0.000 0.000 0.201 123 R C 0.062 176.440 176.300 0.131 0.000 1.641 123 R CA -0.301 55.897 56.100 0.163 0.000 1.390 123 R CB -0.282 30.116 30.300 0.163 0.000 1.341 123 R HN 0.648 nan 8.270 nan 0.000 0.728 124 G N 1.142 110.025 108.800 0.139 0.000 2.400 124 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 124 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 124 G C -1.037 173.946 174.900 0.138 0.000 1.154 124 G CA -0.510 44.606 45.100 0.025 0.000 0.852 124 G HN 0.341 nan 8.290 nan 0.000 0.511 125 L N 0.894 122.035 121.223 -0.136 0.000 2.408 125 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 125 L C -1.541 175.132 176.870 -0.328 0.000 0.986 125 L CA -0.963 53.867 54.840 -0.016 0.000 0.820 125 L CB 1.793 43.909 42.059 0.094 0.000 1.303 125 L HN 0.449 nan 8.230 nan 0.000 0.411 126 F N 4.859 124.906 119.950 0.162 0.000 2.529 126 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 126 F C -0.165 175.722 175.800 0.144 0.000 1.118 126 F CA -0.503 57.587 58.000 0.150 0.000 0.915 126 F CB 1.903 41.010 39.000 0.177 0.000 1.161 126 F HN 0.166 nan 8.300 nan 0.000 0.445 127 I N 5.045 125.813 120.570 0.329 0.000 2.307 127 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 127 I C -0.615 175.595 176.117 0.154 0.000 1.021 127 I CA -0.250 61.199 61.300 0.249 0.000 1.224 127 I CB 0.710 38.872 38.000 0.270 0.000 1.376 127 I HN 0.435 nan 8.210 nan 0.000 0.470 128 I N 5.896 126.538 120.570 0.121 0.000 2.377 128 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 128 I C -0.049 175.999 176.117 -0.114 0.000 0.987 128 I CA -0.756 60.561 61.300 0.029 0.000 1.185 128 I CB 1.373 39.415 38.000 0.069 0.000 1.341 128 I HN 0.546 nan 8.210 nan 0.000 0.455 129 D N 7.436 127.670 120.400 -0.277 0.000 2.383 129 D HA 0.189 4.829 4.640 -0.000 0.000 0.248 129 D C -1.871 174.195 176.300 -0.391 0.000 1.170 129 D CA -2.097 51.505 54.000 -0.663 0.000 0.977 129 D CB 0.202 40.651 40.800 -0.585 0.000 1.120 129 D HN 0.181 nan 8.370 nan 0.000 0.481 130 P HA -0.203 nan 4.420 nan 0.000 0.219 130 P C 0.120 177.395 177.300 -0.043 0.000 1.145 130 P CA 1.407 64.428 63.100 -0.132 0.000 0.813 130 P CB -0.055 31.594 31.700 -0.085 0.000 0.771 131 N N -1.735 116.934 118.700 -0.051 0.000 2.280 131 N HA 0.227 4.967 4.740 -0.000 0.000 0.192 131 N C 1.046 176.617 175.510 0.103 0.000 1.109 131 N CA 0.701 53.771 53.050 0.032 0.000 0.855 131 N CB 0.001 38.511 38.487 0.039 0.000 0.974 131 N HN 0.092 nan 8.380 nan 0.000 0.482 132 G N -0.082 108.751 108.800 0.054 0.000 2.137 132 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.237 132 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.237 132 G C -0.281 174.665 174.900 0.078 0.000 1.002 132 G CA -0.084 45.084 45.100 0.113 0.000 0.702 132 G HN 0.142 nan 8.290 nan 0.000 0.515 133 V N 1.604 121.481 119.914 -0.061 0.000 2.407 133 V HA 0.568 4.688 4.120 -0.000 0.000 0.278 133 V C 0.912 176.942 176.094 -0.106 0.000 1.037 133 V CA -0.400 61.794 62.300 -0.177 0.000 0.900 133 V CB 1.409 33.080 31.823 -0.254 0.000 0.983 133 V HN 0.696 nan 8.190 nan 0.000 0.459 134 I N 4.606 125.141 120.570 -0.058 0.000 2.436 134 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 134 I C 0.946 177.031 176.117 -0.054 0.000 1.083 134 I CA 0.570 61.880 61.300 0.015 0.000 1.372 134 I CB 0.485 38.567 38.000 0.136 0.000 1.408 134 I HN 0.437 nan 8.210 nan 0.000 0.516 135 K N 4.812 125.127 120.400 -0.143 0.000 2.334 135 K HA 0.112 4.432 4.320 -0.000 0.000 0.195 135 K C -0.050 176.455 176.600 -0.158 0.000 1.045 135 K CA 0.484 56.560 56.287 -0.352 0.000 1.004 135 K CB -0.269 31.612 32.500 -1.032 0.000 0.837 135 K HN 0.881 nan 8.250 nan 0.000 0.510 136 H N -0.322 118.694 119.070 -0.089 0.000 3.038 136 H HA 0.448 5.004 4.556 -0.000 0.000 0.362 136 H C -1.828 173.531 175.328 0.053 0.000 1.167 136 H CA -1.133 54.951 56.048 0.060 0.000 1.197 136 H CB 1.091 30.966 29.762 0.188 0.000 1.840 136 H HN -0.079 nan 8.280 nan 0.000 0.540 137 L N 1.730 122.517 121.223 -0.727 0.000 2.431 137 L HA 0.795 5.135 4.340 -0.000 0.000 0.266 137 L C -1.150 175.249 176.870 -0.785 0.000 0.978 137 L CA -0.655 53.734 54.840 -0.752 0.000 0.822 137 L CB 2.119 43.871 42.059 -0.512 0.000 1.310 137 L HN 0.510 nan 8.230 nan 0.000 0.409 138 S N 1.527 116.902 115.700 -0.542 0.000 2.537 138 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 138 S C -0.580 173.884 174.600 -0.227 0.000 1.092 138 S CA -0.738 57.321 58.200 -0.234 0.000 1.048 138 S CB 2.108 65.309 63.200 0.001 0.000 1.053 138 S HN 0.538 nan 8.310 nan 0.000 0.501 139 V N 3.246 123.085 119.914 -0.124 0.000 2.532 139 V HA 0.403 4.522 4.120 -0.000 0.000 0.294 139 V C -1.014 175.067 176.094 -0.022 0.000 1.036 139 V CA -0.901 61.352 62.300 -0.079 0.000 0.876 139 V CB 1.701 33.472 31.823 -0.086 0.000 1.012 139 V HN 0.792 nan 8.190 nan 0.000 0.432 140 N N 2.196 120.903 118.700 0.012 0.000 2.456 140 N HA 0.353 5.093 4.740 -0.000 0.000 0.296 140 N C -0.419 175.110 175.510 0.032 0.000 1.102 140 N CA -0.607 52.460 53.050 0.028 0.000 0.924 140 N CB 1.755 40.272 38.487 0.050 0.000 1.186 140 N HN 0.698 nan 8.380 nan 0.000 0.492 141 D N 0.541 120.958 120.400 0.029 0.000 2.370 141 D HA -0.033 4.607 4.640 -0.000 0.000 0.235 141 D C 1.549 177.879 176.300 0.049 0.000 1.228 141 D CA 0.037 54.057 54.000 0.032 0.000 0.884 141 D CB 0.818 41.634 40.800 0.028 0.000 1.201 141 D HN 0.363 nan 8.370 nan 0.000 0.456 142 L N 1.534 122.787 121.223 0.049 0.000 2.021 142 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 142 L C -0.586 176.330 176.870 0.077 0.000 1.074 142 L CA 1.110 55.989 54.840 0.065 0.000 0.760 142 L CB -1.394 40.696 42.059 0.052 0.000 0.889 142 L HN 0.527 nan 8.230 nan 0.000 0.433 143 P HA 0.119 nan 4.420 nan 0.000 0.249 143 P C -0.588 176.755 177.300 0.072 0.000 1.583 143 P CA 0.525 63.669 63.100 0.074 0.000 0.988 143 P CB 0.347 32.086 31.700 0.065 0.000 1.530 144 V N 0.079 120.037 119.914 0.073 0.000 2.419 144 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 144 V C 0.881 177.018 176.094 0.073 0.000 1.017 144 V CA -0.838 61.500 62.300 0.065 0.000 0.844 144 V CB 1.492 33.344 31.823 0.049 0.000 1.011 144 V HN 0.142 nan 8.190 nan 0.000 0.429 145 G N 3.758 112.599 108.800 0.069 0.000 2.544 145 G HA2 0.408 4.368 3.960 -0.000 0.000 0.242 145 G HA3 0.408 4.368 3.960 -0.000 0.000 0.242 145 G C -0.119 174.812 174.900 0.052 0.000 1.247 145 G CA -0.278 44.864 45.100 0.070 0.000 0.840 145 G HN 0.636 nan 8.290 nan 0.000 0.578 146 R N -0.303 120.230 120.500 0.056 0.000 2.500 146 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 146 R C 0.547 176.831 176.300 -0.027 0.000 1.051 146 R CA -0.232 55.891 56.100 0.038 0.000 1.088 146 R CB 1.177 31.527 30.300 0.083 0.000 1.063 146 R HN 0.505 nan 8.270 nan 0.000 0.511 147 S N 1.281 116.955 115.700 -0.043 0.000 2.439 147 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 147 S C 1.162 175.654 174.600 -0.179 0.000 1.170 147 S CA -0.790 57.349 58.200 -0.102 0.000 1.054 147 S CB 0.795 63.952 63.200 -0.071 0.000 0.956 147 S HN 0.427 nan 8.310 nan 0.000 0.490 148 V N 5.279 124.987 119.914 -0.344 0.000 2.515 148 V HA -0.051 4.069 4.120 -0.000 0.000 0.250 148 V C 2.604 178.546 176.094 -0.252 0.000 1.058 148 V CA 1.462 63.421 62.300 -0.568 0.000 1.064 148 V CB -0.719 30.595 31.823 -0.849 0.000 0.675 148 V HN 0.740 nan 8.190 nan 0.000 0.461 149 E N 0.311 120.395 120.200 -0.194 0.000 2.038 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 149 E C 2.237 178.764 176.600 -0.120 0.000 1.000 149 E CA 1.663 57.973 56.400 -0.151 0.000 0.803 149 E CB -0.270 29.355 29.700 -0.124 0.000 0.750 149 E HN 0.666 nan 8.360 nan 0.000 0.448 150 E N 0.202 120.345 120.200 -0.095 0.000 2.070 150 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 150 E C 1.998 178.568 176.600 -0.049 0.000 1.004 150 E CA 2.204 58.561 56.400 -0.072 0.000 0.805 150 E CB -0.568 29.100 29.700 -0.052 0.000 0.744 150 E HN 0.167 nan 8.360 nan 0.000 0.451 151 T N 1.150 115.709 114.554 0.008 0.000 2.665 151 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 151 T C 1.761 176.567 174.700 0.177 0.000 1.035 151 T CA 1.456 63.635 62.100 0.132 0.000 1.151 151 T CB -0.510 68.543 68.868 0.308 0.000 0.862 151 T HN 0.169 nan 8.240 nan 0.000 0.438 152 L N 1.332 122.594 121.223 0.065 0.000 2.012 152 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 152 L C 2.562 179.326 176.870 -0.176 0.000 1.073 152 L CA 1.794 56.472 54.840 -0.270 0.000 0.748 152 L CB -0.575 41.120 42.059 -0.606 0.000 0.891 152 L HN 0.081 nan 8.230 nan 0.000 0.431 153 R N -0.708 119.707 120.500 -0.140 0.000 2.103 153 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 153 R C 2.334 178.561 176.300 -0.120 0.000 1.142 153 R CA 2.090 58.113 56.100 -0.128 0.000 0.960 153 R CB -0.425 29.801 30.300 -0.122 0.000 0.858 153 R HN 0.460 nan 8.270 nan 0.000 0.439 154 L N -0.059 121.108 121.223 -0.093 0.000 2.017 154 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 154 L C 2.458 179.359 176.870 0.052 0.000 1.073 154 L CA 1.061 55.844 54.840 -0.095 0.000 0.745 154 L CB -0.310 41.691 42.059 -0.097 0.000 0.894 154 L HN 0.078 nan 8.230 nan 0.000 0.432 155 V N -0.121 119.868 119.914 0.125 0.000 2.233 155 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 155 V C 2.452 178.535 176.094 -0.018 0.000 1.050 155 V CA 1.912 64.297 62.300 0.141 0.000 1.010 155 V CB -0.622 31.285 31.823 0.140 0.000 0.637 155 V HN 0.410 nan 8.190 nan 0.000 0.444 156 K N 0.291 120.649 120.400 -0.071 0.000 2.059 156 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 156 K C 2.324 178.923 176.600 -0.002 0.000 1.050 156 K CA 1.766 58.017 56.287 -0.061 0.000 0.927 156 K CB -0.594 31.867 32.500 -0.064 0.000 0.714 156 K HN 0.490 nan 8.250 nan 0.000 0.447 157 A N 0.878 123.649 122.820 -0.081 0.000 1.917 157 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 157 A C 1.966 179.476 177.584 -0.124 0.000 1.182 157 A CA 1.590 53.517 52.037 -0.183 0.000 0.633 157 A CB -0.785 17.979 19.000 -0.393 0.000 0.819 157 A HN 0.237 nan 8.150 nan 0.000 0.448 158 F N -0.157 119.828 119.950 0.058 0.000 2.293 158 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 158 F C 2.661 178.563 175.800 0.170 0.000 1.086 158 F CA 1.535 59.616 58.000 0.136 0.000 1.375 158 F CB -0.391 38.744 39.000 0.226 0.000 1.045 158 F HN 0.309 nan 8.300 nan 0.000 0.516 159 Q N -1.072 118.867 119.800 0.233 0.000 2.083 159 Q HA -0.157 4.183 4.340 -0.000 0.000 0.198 159 Q C 2.117 178.232 176.000 0.192 0.000 0.969 159 Q CA 1.320 57.223 55.803 0.167 0.000 0.838 159 Q CB -0.444 28.281 28.738 -0.022 0.000 0.900 159 Q HN 0.338 nan 8.270 nan 0.000 0.436 160 F N 0.840 120.796 119.950 0.011 0.000 2.043 160 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 160 F C 2.150 177.964 175.800 0.023 0.000 1.118 160 F CA 1.547 59.546 58.000 -0.002 0.000 1.202 160 F CB -0.756 38.220 39.000 -0.040 0.000 0.965 160 F HN -0.065 nan 8.300 nan 0.000 0.482 161 V N 0.377 120.546 119.914 0.426 0.000 3.026 161 V HA -0.155 3.965 4.120 -0.000 0.000 0.265 161 V C 1.441 177.665 176.094 0.218 0.000 1.121 161 V CA 1.788 64.259 62.300 0.285 0.000 1.142 161 V CB -0.571 31.343 31.823 0.153 0.000 0.730 161 V HN 0.333 nan 8.190 nan 0.000 0.503 162 E N 0.267 120.596 120.200 0.215 0.000 2.451 162 E HA 0.470 4.820 4.350 -0.000 0.000 0.194 162 E C 0.252 176.923 176.600 0.119 0.000 1.027 162 E CA 0.630 57.134 56.400 0.172 0.000 0.914 162 E CB 0.807 30.634 29.700 0.211 0.000 1.054 162 E HN 0.694 nan 8.360 nan 0.000 0.461 163 A N 0.000 122.873 122.820 0.089 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.048 52.037 0.018 0.000 0.836 163 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486