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 1k5d_1_B DATA FIRST_RESID 22 DATA SEQUENCE NHDPQFEPIV SLPEQEIKTL EEDEEELFKM RAKLFRFASE NDLPEWKERG DATA SEQUENCE TGDVKLLKHK EKGAIRLLMR RDKTLKICAN HYITPMMELK PNAGSDRAWV DATA SEQUENCE WNTHADFADE CPKPELLAIR FLNAENAQKF KTKFEECRKE IEEREK 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.560 175.510 0.084 0.000 1.280 22 N CA 0.000 53.085 53.050 0.058 0.000 0.885 22 N CB 0.000 38.514 38.487 0.046 0.000 1.341 23 H N 0.566 119.636 119.070 -0.002 0.000 2.389 23 H HA 0.107 4.662 4.556 -0.002 0.000 0.299 23 H C -0.657 174.674 175.328 0.005 0.000 1.081 23 H CA 2.206 58.254 56.048 -0.000 0.000 1.345 23 H CB 0.223 29.982 29.762 -0.006 0.000 1.393 23 H HN 0.567 nan 8.280 nan 0.000 0.520 24 D N -0.710 119.686 120.400 -0.007 0.000 2.329 24 D HA 0.154 4.793 4.640 -0.002 0.000 0.217 24 D C -2.845 173.443 176.300 -0.019 0.000 1.317 24 D CA -0.921 53.050 54.000 -0.050 0.000 0.928 24 D CB 0.327 41.060 40.800 -0.111 0.000 1.544 24 D HN 0.038 nan 8.370 nan 0.000 0.499 25 P HA 0.229 nan 4.420 nan 0.000 0.266 25 P C -0.916 176.231 177.300 -0.254 0.000 1.195 25 P CA -0.035 62.986 63.100 -0.131 0.000 0.768 25 P CB 0.642 32.377 31.700 0.057 0.000 0.838 26 Q N 1.796 121.276 119.800 -0.532 0.000 2.316 26 Q HA 0.663 5.002 4.340 -0.002 0.000 0.264 26 Q C -1.353 174.213 176.000 -0.723 0.000 0.987 26 Q CA -0.120 55.444 55.803 -0.397 0.000 0.852 26 Q CB 0.654 29.269 28.738 -0.205 0.000 1.287 26 Q HN 0.284 nan 8.270 nan 0.000 0.448 27 F N -0.073 119.876 119.950 -0.002 0.000 2.629 27 F HA 0.393 4.918 4.527 -0.002 0.000 0.316 27 F C -0.213 175.586 175.800 -0.002 0.000 1.081 27 F CA -1.151 56.847 58.000 -0.002 0.000 0.954 27 F CB 1.425 40.423 39.000 -0.004 0.000 1.337 27 F HN 0.433 nan 8.300 nan 0.000 0.474 28 E N 1.072 121.389 120.200 0.194 0.000 2.227 28 E HA 0.541 4.890 4.350 -0.002 0.000 0.282 28 E C -2.715 173.942 176.600 0.096 0.000 1.015 28 E CA -1.914 54.549 56.400 0.106 0.000 0.823 28 E CB 0.511 30.253 29.700 0.070 0.000 1.081 28 E HN 0.219 nan 8.360 nan 0.000 0.396 29 P HA 0.011 nan 4.420 nan 0.000 0.267 29 P C -0.064 177.252 177.300 0.026 0.000 1.200 29 P CA 0.012 63.136 63.100 0.040 0.000 0.772 29 P CB 0.630 32.348 31.700 0.029 0.000 0.855 30 I N 0.604 121.180 120.570 0.010 0.000 3.035 30 I HA 0.010 4.179 4.170 -0.002 0.000 0.271 30 I C 0.642 176.760 176.117 0.002 0.000 1.190 30 I CA 0.457 61.759 61.300 0.003 0.000 1.472 30 I CB 0.242 38.236 38.000 -0.011 0.000 1.116 30 I HN 0.157 nan 8.210 nan 0.000 0.443 31 V N -3.321 116.594 119.914 0.001 0.000 3.159 31 V HA 0.544 4.663 4.120 -0.002 0.000 0.308 31 V C -0.598 175.497 176.094 0.003 0.000 1.190 31 V CA -0.794 61.506 62.300 0.000 0.000 1.037 31 V CB 1.843 33.663 31.823 -0.004 0.000 1.060 31 V HN -0.060 nan 8.190 nan 0.000 0.437 32 S N 1.498 117.200 115.700 0.002 0.000 2.596 32 S HA 0.790 5.259 4.470 -0.002 0.000 0.318 32 S C -1.014 173.587 174.600 0.002 0.000 1.097 32 S CA -0.540 57.662 58.200 0.003 0.000 1.080 32 S CB 0.247 63.450 63.200 0.005 0.000 0.991 32 S HN 0.706 nan 8.310 nan 0.000 0.471 33 L N 5.386 126.610 121.223 0.001 0.000 2.333 33 L HA 0.531 4.869 4.340 -0.002 0.000 0.280 33 L C -2.027 174.843 176.870 0.001 0.000 1.004 33 L CA -1.901 52.939 54.840 -0.000 0.000 0.820 33 L CB 1.365 43.422 42.059 -0.002 0.000 1.247 33 L HN 0.487 nan 8.230 nan 0.000 0.416 34 P HA 0.088 nan 4.420 nan 0.000 0.269 34 P C -0.477 176.824 177.300 0.001 0.000 1.215 34 P CA -0.459 62.642 63.100 0.002 0.000 0.780 34 P CB 0.552 32.253 31.700 0.002 0.000 0.898 35 E N 1.448 121.649 120.200 0.002 0.000 2.413 35 E HA 0.039 4.388 4.350 -0.002 0.000 0.263 35 E C -0.525 176.076 176.600 0.002 0.000 1.015 35 E CA 0.404 56.805 56.400 0.001 0.000 0.916 35 E CB 0.323 30.024 29.700 0.002 0.000 0.947 35 E HN 0.334 nan 8.360 nan 0.000 0.440 36 Q N 2.400 122.201 119.800 0.001 0.000 2.416 36 Q HA 0.303 4.642 4.340 -0.002 0.000 0.281 36 Q C -1.297 174.704 176.000 0.002 0.000 1.067 36 Q CA -0.697 55.107 55.803 0.002 0.000 0.809 36 Q CB 1.404 30.143 28.738 0.001 0.000 1.418 36 Q HN 0.595 nan 8.270 nan 0.000 0.411 37 E N 3.516 123.718 120.200 0.003 0.000 2.102 37 E HA 0.309 4.657 4.350 -0.002 0.000 0.263 37 E C -0.569 176.034 176.600 0.004 0.000 0.894 37 E CA -0.390 56.012 56.400 0.003 0.000 0.746 37 E CB 1.055 30.758 29.700 0.004 0.000 1.129 37 E HN 0.501 nan 8.360 nan 0.000 0.416 38 I N -0.145 120.426 120.570 0.003 0.000 2.428 38 I HA 0.394 4.563 4.170 -0.002 0.000 0.296 38 I C -0.171 175.948 176.117 0.004 0.000 0.985 38 I CA -0.870 60.432 61.300 0.003 0.000 1.260 38 I CB 0.958 38.959 38.000 0.001 0.000 1.389 38 I HN 0.023 nan 8.210 nan 0.000 0.484 39 K N 4.068 124.472 120.400 0.006 0.000 2.118 39 K HA 0.293 4.612 4.320 -0.002 0.000 0.267 39 K C 0.598 177.201 176.600 0.006 0.000 0.991 39 K CA -0.559 55.733 56.287 0.007 0.000 0.916 39 K CB 1.617 34.122 32.500 0.009 0.000 1.041 39 K HN 0.696 nan 8.250 nan 0.000 0.455 40 T N 1.006 115.563 114.554 0.005 0.000 3.043 40 T HA -0.013 4.336 4.350 -0.002 0.000 0.263 40 T C 0.355 175.056 174.700 0.002 0.000 1.094 40 T CA -0.010 62.091 62.100 0.003 0.000 1.127 40 T CB -0.101 68.769 68.868 0.003 0.000 0.905 40 T HN 0.431 nan 8.240 nan 0.000 0.490 41 L N 1.025 122.249 121.223 0.001 0.000 3.608 41 L HA -0.150 4.189 4.340 -0.002 0.000 0.422 41 L C 0.757 177.616 176.870 -0.019 0.000 1.260 41 L CA 0.867 55.703 54.840 -0.006 0.000 0.889 41 L CB -1.791 40.268 42.059 0.000 0.000 1.821 41 L HN 0.451 nan 8.230 nan 0.000 0.884 42 E N -1.918 118.275 120.200 -0.011 0.000 2.948 42 E HA 0.124 4.473 4.350 -0.002 0.000 0.186 42 E C 1.105 177.707 176.600 0.003 0.000 0.951 42 E CA 0.164 56.557 56.400 -0.011 0.000 1.308 42 E CB 0.506 30.204 29.700 -0.003 0.000 1.037 42 E HN 0.451 nan 8.360 nan 0.000 0.469 43 E N 0.295 120.500 120.200 0.008 0.000 2.122 43 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 43 E C 0.476 177.100 176.600 0.041 0.000 0.977 43 E CA 0.909 57.322 56.400 0.022 0.000 0.820 43 E CB 0.197 29.910 29.700 0.022 0.000 0.770 43 E HN 0.164 nan 8.360 nan 0.000 0.462 44 D N 1.497 121.928 120.400 0.052 0.000 2.344 44 D HA -0.033 4.606 4.640 -0.002 0.000 0.242 44 D C 0.661 177.046 176.300 0.142 0.000 1.159 44 D CA 0.111 54.184 54.000 0.121 0.000 0.859 44 D CB -0.505 40.418 40.800 0.206 0.000 0.925 44 D HN 0.422 nan 8.370 nan 0.000 0.510 45 E N 0.440 120.682 120.200 0.070 0.000 4.507 45 E HA -0.186 4.163 4.350 -0.002 0.000 0.582 45 E C 0.704 177.354 176.600 0.083 0.000 1.208 45 E CA 0.434 56.869 56.400 0.059 0.000 3.975 45 E CB 0.351 30.074 29.700 0.038 0.000 1.535 45 E HN -0.059 nan 8.360 nan 0.000 0.296 46 E N -0.607 119.629 120.200 0.060 0.000 2.317 46 E HA -0.044 4.305 4.350 -0.002 0.000 0.291 46 E C -1.025 175.605 176.600 0.049 0.000 1.067 46 E CA 0.627 57.061 56.400 0.057 0.000 2.215 46 E CB -0.279 29.459 29.700 0.064 0.000 2.290 46 E HN 0.608 nan 8.360 nan 0.000 1.171 47 E N 1.126 121.359 120.200 0.055 0.000 4.670 47 E HA -0.139 4.210 4.350 -0.002 0.000 0.176 47 E C 0.355 177.001 176.600 0.076 0.000 1.332 47 E CA 0.549 56.986 56.400 0.061 0.000 1.078 47 E CB -1.343 28.382 29.700 0.042 0.000 1.040 47 E HN 0.296 nan 8.360 nan 0.000 0.376 48 L N 2.354 123.638 121.223 0.102 0.000 2.209 48 L HA 0.272 4.611 4.340 -0.002 0.000 0.207 48 L C 1.003 178.012 176.870 0.232 0.000 1.094 48 L CA 0.666 55.579 54.840 0.121 0.000 0.790 48 L CB 0.081 42.190 42.059 0.084 0.000 0.932 48 L HN 0.323 nan 8.230 nan 0.000 0.447 49 F N 0.623 120.607 119.950 0.057 0.000 2.591 49 F HA 0.572 5.098 4.527 -0.002 0.000 0.309 49 F C -0.721 175.152 175.800 0.122 0.000 1.098 49 F CA -1.226 56.832 58.000 0.096 0.000 0.937 49 F CB 1.638 40.718 39.000 0.133 0.000 1.250 49 F HN -0.287 nan 8.300 nan 0.000 0.447 50 K N 7.066 127.077 120.400 -0.648 0.000 2.553 50 K HA 0.673 4.992 4.320 -0.002 0.000 0.250 50 K C -2.049 174.168 176.600 -0.638 0.000 0.953 50 K CA -0.685 55.324 56.287 -0.463 0.000 0.800 50 K CB 1.851 34.237 32.500 -0.190 0.000 1.243 50 K HN 0.924 nan 8.250 nan 0.000 0.435 51 M N 3.444 122.802 119.600 -0.403 0.000 2.389 51 M HA 0.285 4.764 4.480 -0.002 0.000 0.291 51 M C -1.523 174.784 176.300 0.011 0.000 1.128 51 M CA -0.723 54.467 55.300 -0.183 0.000 0.942 51 M CB 1.642 34.134 32.600 -0.180 0.000 1.783 51 M HN 0.726 nan 8.290 nan 0.000 0.501 52 R N 3.375 123.889 120.500 0.024 0.000 2.640 52 R HA 0.732 5.071 4.340 -0.002 0.000 0.270 52 R C -1.324 174.955 176.300 -0.034 0.000 1.024 52 R CA 1.195 57.294 56.100 -0.002 0.000 1.085 52 R CB 0.505 30.807 30.300 0.004 0.000 0.963 52 R HN 0.858 nan 8.270 nan 0.000 0.426 53 A N 2.850 125.576 122.820 -0.157 0.000 2.490 53 A HA 0.440 4.759 4.320 -0.002 0.000 0.292 53 A C -1.660 175.762 177.584 -0.270 0.000 1.047 53 A CA -0.810 51.011 52.037 -0.359 0.000 0.632 53 A CB 0.902 19.413 19.000 -0.816 0.000 1.323 53 A HN 0.742 nan 8.150 nan 0.000 0.448 54 K N 0.700 120.930 120.400 -0.284 0.000 2.376 54 K HA 0.659 4.978 4.320 -0.002 0.000 0.257 54 K C -1.672 174.806 176.600 -0.203 0.000 0.939 54 K CA -0.581 55.570 56.287 -0.228 0.000 0.809 54 K CB 1.359 33.756 32.500 -0.172 0.000 1.121 54 K HN 0.684 nan 8.250 nan 0.000 0.425 55 L N 4.453 125.525 121.223 -0.251 0.000 2.344 55 L HA 0.596 4.935 4.340 -0.002 0.000 0.272 55 L C -1.579 175.109 176.870 -0.303 0.000 1.035 55 L CA -0.071 54.696 54.840 -0.123 0.000 0.807 55 L CB 0.816 42.849 42.059 -0.043 0.000 1.237 55 L HN 0.593 nan 8.230 nan 0.000 0.442 56 F N 3.348 123.268 119.950 -0.050 0.000 2.556 56 F HA 0.599 5.124 4.527 -0.002 0.000 0.314 56 F C 0.157 176.094 175.800 0.230 0.000 1.106 56 F CA -0.753 57.282 58.000 0.060 0.000 0.911 56 F CB 1.478 40.451 39.000 -0.044 0.000 1.190 56 F HN 0.299 nan 8.300 nan 0.000 0.448 57 R N 1.635 122.386 120.500 0.419 0.000 2.573 57 R HA 0.481 4.820 4.340 -0.002 0.000 0.272 57 R C -1.574 174.955 176.300 0.381 0.000 1.009 57 R CA -0.728 55.552 56.100 0.299 0.000 1.059 57 R CB 1.655 32.029 30.300 0.124 0.000 1.112 57 R HN 0.657 nan 8.270 nan 0.000 0.517 58 F N 1.479 121.400 119.950 -0.049 0.000 2.482 58 F HA 0.391 4.917 4.527 -0.001 0.000 0.331 58 F C 0.769 176.374 175.800 -0.324 0.000 1.115 58 F CA 0.343 58.049 58.000 -0.489 0.000 0.955 58 F CB 1.284 39.686 39.000 -0.995 0.000 1.136 58 F HN 0.886 nan 8.300 nan 0.000 0.452 59 A N 3.298 125.479 122.820 -1.066 0.000 5.393 59 A HA -0.088 4.231 4.320 -0.002 0.000 0.664 59 A C 0.849 178.295 177.584 -0.230 0.000 1.527 59 A CA 2.235 53.883 52.037 -0.649 0.000 2.095 59 A CB -1.754 16.789 19.000 -0.762 0.000 1.597 59 A HN 1.864 nan 8.150 nan 0.000 0.761 60 S N -4.097 111.530 115.700 -0.122 0.000 3.559 60 S HA 0.173 4.642 4.470 -0.002 0.000 0.281 60 S C -0.068 174.513 174.600 -0.032 0.000 1.212 60 S CA 1.055 59.227 58.200 -0.046 0.000 1.782 60 S CB -0.726 62.441 63.200 -0.055 0.000 1.394 60 S HN 1.670 nan 8.310 nan 0.000 0.285 61 E N 1.274 121.456 120.200 -0.030 0.000 2.359 61 E HA 0.342 4.691 4.350 -0.002 0.000 0.187 61 E C 0.713 177.293 176.600 -0.034 0.000 1.081 61 E CA 0.517 56.904 56.400 -0.022 0.000 0.929 61 E CB -0.570 29.121 29.700 -0.015 0.000 1.086 61 E HN 0.414 nan 8.360 nan 0.000 0.462 62 N N 0.842 119.510 118.700 -0.054 0.000 2.354 62 N HA -0.039 4.700 4.740 -0.002 0.000 0.179 62 N C 0.016 175.493 175.510 -0.054 0.000 1.021 62 N CA 0.990 54.003 53.050 -0.062 0.000 0.887 62 N CB 0.217 38.648 38.487 -0.094 0.000 0.974 62 N HN 0.147 nan 8.380 nan 0.000 0.437 63 D N -2.297 118.074 120.400 -0.049 0.000 2.946 63 D HA -0.123 4.516 4.640 -0.002 0.000 0.202 63 D C -1.146 175.126 176.300 -0.047 0.000 1.068 63 D CA 0.710 54.689 54.000 -0.035 0.000 1.011 63 D CB -0.627 40.158 40.800 -0.025 0.000 1.105 63 D HN 0.091 nan 8.370 nan 0.000 0.425 64 L N -0.111 121.065 121.223 -0.079 0.000 2.599 64 L HA 0.389 4.728 4.340 -0.002 0.000 0.241 64 L C -2.197 174.571 176.870 -0.170 0.000 1.207 64 L CA -1.787 52.997 54.840 -0.093 0.000 0.987 64 L CB -0.375 41.633 42.059 -0.085 0.000 1.318 64 L HN -0.223 nan 8.230 nan 0.000 0.458 65 P HA -0.002 nan 4.420 nan 0.000 0.249 65 P C -0.164 176.829 177.300 -0.511 0.000 1.140 65 P CA 1.106 64.006 63.100 -0.333 0.000 0.803 65 P CB 0.395 32.101 31.700 0.010 0.000 0.745 66 E N 1.644 121.334 120.200 -0.851 0.000 2.413 66 E HA 0.316 4.665 4.350 -0.002 0.000 0.277 66 E C -1.164 174.986 176.600 -0.750 0.000 0.958 66 E CA -0.693 55.352 56.400 -0.591 0.000 0.779 66 E CB 1.314 30.853 29.700 -0.269 0.000 1.278 66 E HN 0.293 nan 8.360 nan 0.000 0.456 67 W N 2.121 123.270 121.300 -0.252 0.000 2.308 67 W HA 0.327 4.985 4.660 -0.002 0.000 0.311 67 W C 0.026 176.583 176.519 0.063 0.000 1.088 67 W CA -0.476 56.828 57.345 -0.069 0.000 1.309 67 W CB 0.882 30.344 29.460 0.004 0.000 1.229 67 W HN 0.026 nan 8.180 nan 0.000 0.427 68 K N 2.819 123.388 120.400 0.281 0.000 2.159 68 K HA 0.236 4.555 4.320 -0.002 0.000 0.266 68 K C 0.008 176.713 176.600 0.175 0.000 0.975 68 K CA -0.849 55.539 56.287 0.169 0.000 0.865 68 K CB 1.498 34.022 32.500 0.040 0.000 1.087 68 K HN 0.395 nan 8.250 nan 0.000 0.446 69 E N 1.569 121.770 120.200 0.001 0.000 2.392 69 E HA -0.050 4.299 4.350 -0.002 0.000 0.264 69 E C 0.592 177.076 176.600 -0.192 0.000 1.024 69 E CA 0.162 56.375 56.400 -0.311 0.000 0.903 69 E CB 0.855 30.356 29.700 -0.331 0.000 0.963 69 E HN 0.305 nan 8.360 nan 0.000 0.432 70 R N 1.008 121.365 120.500 -0.240 0.000 2.394 70 R HA 0.217 4.556 4.340 -0.002 0.000 0.220 70 R C -0.315 175.908 176.300 -0.129 0.000 0.887 70 R CA 0.604 56.633 56.100 -0.118 0.000 1.034 70 R CB 1.157 31.431 30.300 -0.043 0.000 1.179 70 R HN 0.616 nan 8.270 nan 0.000 0.561 71 G N -1.437 107.243 108.800 -0.200 0.000 2.358 71 G HA2 0.206 4.164 3.960 -0.002 0.000 0.303 71 G HA3 0.206 4.164 3.960 -0.002 0.000 0.303 71 G C -1.487 173.302 174.900 -0.185 0.000 1.537 71 G CA -0.680 44.326 45.100 -0.156 0.000 0.928 71 G HN -0.082 nan 8.290 nan 0.000 0.656 72 T N 0.373 114.841 114.554 -0.144 0.000 2.840 72 T HA 0.865 5.214 4.350 -0.002 0.000 0.287 72 T C 0.518 175.160 174.700 -0.096 0.000 0.991 72 T CA 0.581 62.599 62.100 -0.137 0.000 0.964 72 T CB 1.263 70.054 68.868 -0.128 0.000 0.954 72 T HN 1.946 nan 8.240 nan 0.000 0.438 73 G N 2.310 111.054 108.800 -0.094 0.000 2.356 73 G HA2 0.374 4.333 3.960 -0.002 0.000 0.281 73 G HA3 0.374 4.333 3.960 -0.002 0.000 0.281 73 G C -2.092 172.771 174.900 -0.062 0.000 1.246 73 G CA -0.746 44.314 45.100 -0.066 0.000 0.889 73 G HN 0.464 nan 8.290 nan 0.000 0.486 74 D N 1.049 121.424 120.400 -0.042 0.000 2.280 74 D HA 0.490 5.128 4.640 -0.002 0.000 0.243 74 D C 0.594 176.887 176.300 -0.012 0.000 1.129 74 D CA 0.015 53.994 54.000 -0.035 0.000 0.848 74 D CB 1.706 42.484 40.800 -0.037 0.000 1.107 74 D HN 0.323 nan 8.370 nan 0.000 0.471 75 V N 2.392 122.311 119.914 0.009 0.000 2.686 75 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 75 V C 0.476 176.635 176.094 0.109 0.000 1.057 75 V CA -0.482 61.870 62.300 0.086 0.000 1.012 75 V CB 1.069 32.977 31.823 0.143 0.000 1.006 75 V HN 0.335 nan 8.190 nan 0.000 0.477 76 K N 3.196 123.693 120.400 0.160 0.000 2.523 76 K HA 0.639 4.958 4.320 -0.002 0.000 0.257 76 K C -1.716 175.010 176.600 0.210 0.000 0.932 76 K CA -0.734 55.645 56.287 0.153 0.000 0.812 76 K CB 2.611 35.150 32.500 0.065 0.000 1.326 76 K HN 0.466 nan 8.250 nan 0.000 0.433 77 L N 3.835 125.206 121.223 0.245 0.000 2.317 77 L HA 0.595 4.934 4.340 -0.002 0.000 0.281 77 L C -0.865 176.070 176.870 0.109 0.000 1.024 77 L CA -0.857 54.091 54.840 0.180 0.000 0.810 77 L CB 0.903 43.082 42.059 0.199 0.000 1.240 77 L HN 0.354 nan 8.230 nan 0.000 0.427 78 L N 3.692 124.957 121.223 0.069 0.000 2.436 78 L HA 0.555 4.894 4.340 -0.002 0.000 0.268 78 L C -0.658 176.250 176.870 0.064 0.000 0.974 78 L CA -0.609 54.268 54.840 0.061 0.000 0.826 78 L CB 2.353 44.440 42.059 0.047 0.000 1.291 78 L HN 0.493 nan 8.230 nan 0.000 0.406 79 K N 1.665 122.107 120.400 0.069 0.000 2.259 79 K HA 0.408 4.727 4.320 -0.002 0.000 0.252 79 K C -1.018 175.668 176.600 0.144 0.000 0.936 79 K CA -0.648 55.690 56.287 0.084 0.000 0.810 79 K CB 1.599 34.126 32.500 0.045 0.000 1.143 79 K HN 0.677 nan 8.250 nan 0.000 0.427 80 H N 2.799 121.891 119.070 0.035 0.000 2.582 80 H HA 0.098 4.653 4.556 -0.002 0.000 0.345 80 H C 0.367 175.705 175.328 0.016 0.000 1.104 80 H CA -0.114 55.954 56.048 0.033 0.000 1.390 80 H CB 1.240 31.028 29.762 0.044 0.000 1.461 80 H HN 0.623 nan 8.280 nan 0.000 0.551 81 K N 2.312 122.746 120.400 0.056 0.000 2.044 81 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 81 K C 1.622 178.055 176.600 -0.280 0.000 1.049 81 K CA 0.759 56.994 56.287 -0.086 0.000 0.945 81 K CB 0.267 32.763 32.500 -0.008 0.000 0.724 81 K HN 0.624 nan 8.250 nan 0.000 0.440 82 E N 1.325 121.135 120.200 -0.651 0.000 2.338 82 E HA -0.052 4.297 4.350 -0.002 0.000 0.197 82 E C 0.459 176.817 176.600 -0.403 0.000 1.007 82 E CA 1.141 57.222 56.400 -0.530 0.000 0.849 82 E CB 0.101 29.460 29.700 -0.568 0.000 0.774 82 E HN 0.298 nan 8.360 nan 0.000 0.506 83 K N -2.069 118.074 120.400 -0.429 0.000 1.961 83 K HA 0.532 4.851 4.320 -0.002 0.000 0.247 83 K C 0.956 177.516 176.600 -0.068 0.000 0.976 83 K CA -0.126 56.072 56.287 -0.148 0.000 0.828 83 K CB 0.903 33.390 32.500 -0.022 0.000 1.585 83 K HN -0.050 nan 8.250 nan 0.000 0.537 84 G N -0.177 108.608 108.800 -0.025 0.000 2.833 84 G HA2 0.259 4.218 3.960 -0.002 0.000 0.214 84 G HA3 0.259 4.218 3.960 -0.002 0.000 0.214 84 G C 0.166 175.067 174.900 0.003 0.000 1.075 84 G CA 0.157 45.247 45.100 -0.017 0.000 0.799 84 G HN 0.596 nan 8.290 nan 0.000 0.541 85 A N 0.494 123.318 122.820 0.007 0.000 2.616 85 A HA 0.362 4.681 4.320 -0.002 0.000 0.234 85 A C -0.091 177.548 177.584 0.093 0.000 1.024 85 A CA 0.693 52.726 52.037 -0.007 0.000 0.758 85 A CB -0.143 18.839 19.000 -0.030 0.000 0.939 85 A HN 0.342 nan 8.150 nan 0.000 0.510 86 I N 2.251 122.877 120.570 0.094 0.000 2.608 86 I HA 0.608 4.777 4.170 -0.002 0.000 0.295 86 I C 0.271 176.490 176.117 0.170 0.000 1.049 86 I CA -0.699 60.654 61.300 0.089 0.000 1.063 86 I CB 2.187 40.174 38.000 -0.021 0.000 1.248 86 I HN 0.990 nan 8.210 nan 0.000 0.424 87 R N 5.193 125.760 120.500 0.112 0.000 2.817 87 R HA 0.748 5.087 4.340 -0.002 0.000 0.268 87 R C -1.971 174.331 176.300 0.002 0.000 1.027 87 R CA -0.965 55.174 56.100 0.066 0.000 0.928 87 R CB 2.098 32.383 30.300 -0.025 0.000 1.228 87 R HN 0.547 nan 8.270 nan 0.000 0.469 88 L N 1.850 123.026 121.223 -0.078 0.000 2.317 88 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 88 L C -1.498 175.326 176.870 -0.077 0.000 1.024 88 L CA -1.245 53.574 54.840 -0.035 0.000 0.810 88 L CB 1.636 43.671 42.059 -0.039 0.000 1.240 88 L HN 0.647 nan 8.230 nan 0.000 0.427 89 L N 5.940 127.178 121.223 0.026 0.000 2.476 89 L HA 0.587 4.926 4.340 -0.002 0.000 0.269 89 L C -1.215 175.685 176.870 0.051 0.000 0.965 89 L CA -0.076 54.777 54.840 0.021 0.000 0.845 89 L CB 1.736 43.803 42.059 0.012 0.000 1.259 89 L HN 0.742 nan 8.230 nan 0.000 0.403 90 M N 4.411 124.040 119.600 0.048 0.000 2.457 90 M HA 0.639 5.118 4.480 -0.002 0.000 0.300 90 M C -1.397 174.912 176.300 0.015 0.000 1.141 90 M CA -0.514 54.808 55.300 0.037 0.000 0.901 90 M CB 2.164 34.796 32.600 0.053 0.000 1.687 90 M HN 0.641 nan 8.290 nan 0.000 0.449 91 R N 2.708 123.207 120.500 -0.002 0.000 2.686 91 R HA 0.561 4.900 4.340 -0.002 0.000 0.286 91 R C -1.051 175.233 176.300 -0.027 0.000 0.969 91 R CA -0.956 55.137 56.100 -0.013 0.000 0.898 91 R CB 2.375 32.668 30.300 -0.011 0.000 1.183 91 R HN 0.705 nan 8.270 nan 0.000 0.456 92 R N 1.282 121.762 120.500 -0.033 0.000 2.594 92 R HA 0.101 4.439 4.340 -0.002 0.000 0.272 92 R C -0.412 175.864 176.300 -0.040 0.000 1.074 92 R CA -0.589 55.485 56.100 -0.044 0.000 1.105 92 R CB 0.380 30.651 30.300 -0.048 0.000 1.008 92 R HN 0.458 nan 8.270 nan 0.000 0.472 93 D N 1.893 122.267 120.400 -0.044 0.000 2.378 93 D HA 0.003 4.642 4.640 -0.002 0.000 0.238 93 D C 0.970 177.250 176.300 -0.034 0.000 1.180 93 D CA 0.121 54.099 54.000 -0.038 0.000 0.895 93 D CB 0.617 41.393 40.800 -0.040 0.000 1.192 93 D HN 0.353 nan 8.370 nan 0.000 0.438 94 K N -0.740 119.643 120.400 -0.028 0.000 8.476 94 K HA -0.294 4.025 4.320 -0.002 0.000 0.488 94 K C 1.604 178.189 176.600 -0.025 0.000 0.381 94 K CA 2.407 58.679 56.287 -0.026 0.000 1.931 94 K CB -1.661 30.823 32.500 -0.027 0.000 0.770 94 K HN 0.494 nan 8.250 nan 0.000 0.953 95 T N -0.849 113.688 114.554 -0.029 0.000 2.978 95 T HA 0.090 4.439 4.350 -0.002 0.000 0.262 95 T C 0.549 175.234 174.700 -0.026 0.000 1.063 95 T CA 1.159 63.242 62.100 -0.028 0.000 1.140 95 T CB -0.007 68.842 68.868 -0.032 0.000 0.886 95 T HN 0.268 nan 8.240 nan 0.000 0.470 96 L N 0.195 121.403 121.223 -0.026 0.000 4.696 96 L HA -0.139 4.199 4.340 -0.002 0.000 0.425 96 L C 0.194 177.051 176.870 -0.022 0.000 1.115 96 L CA 0.758 55.584 54.840 -0.022 0.000 0.996 96 L CB -1.674 40.374 42.059 -0.018 0.000 2.077 96 L HN 0.300 nan 8.230 nan 0.000 0.792 97 K N 0.290 120.675 120.400 -0.026 0.000 2.295 97 K HA 0.399 4.718 4.320 -0.002 0.000 0.270 97 K C 0.672 177.258 176.600 -0.022 0.000 1.011 97 K CA -0.476 55.795 56.287 -0.026 0.000 0.953 97 K CB 0.749 33.230 32.500 -0.032 0.000 0.956 97 K HN 0.167 nan 8.250 nan 0.000 0.477 98 I N 1.950 122.508 120.570 -0.019 0.000 2.496 98 I HA -0.057 4.111 4.170 -0.002 0.000 0.285 98 I C 1.254 177.368 176.117 -0.005 0.000 1.080 98 I CA -0.235 61.061 61.300 -0.007 0.000 1.404 98 I CB 0.422 38.422 38.000 0.000 0.000 1.403 98 I HN 0.707 nan 8.210 nan 0.000 0.539 99 C N 3.407 122.712 119.300 0.008 0.000 3.385 99 C HA 0.814 5.273 4.460 -0.002 0.000 0.288 99 C C 0.437 175.462 174.990 0.058 0.000 1.429 99 C CA -0.432 58.594 59.018 0.013 0.000 1.778 99 C CB -1.076 26.657 27.740 -0.012 0.000 2.503 99 C HN 0.811 nan 8.230 nan 0.000 0.646 100 A N 1.438 124.308 122.820 0.083 0.000 2.547 100 A HA 0.654 4.973 4.320 -0.002 0.000 0.300 100 A C -1.413 176.231 177.584 0.101 0.000 1.061 100 A CA 0.013 52.142 52.037 0.154 0.000 0.808 100 A CB 0.328 19.454 19.000 0.211 0.000 1.304 100 A HN 0.437 nan 8.150 nan 0.000 0.393 101 N N 1.584 120.361 118.700 0.129 0.000 2.875 101 N HA 0.525 5.264 4.740 -0.002 0.000 0.253 101 N C -1.217 174.346 175.510 0.089 0.000 1.296 101 N CA -0.209 52.864 53.050 0.038 0.000 0.816 101 N CB 0.562 39.096 38.487 0.079 0.000 1.504 101 N HN 1.020 nan 8.380 nan 0.000 0.582 102 H N -0.050 119.069 119.070 0.081 0.000 3.037 102 H HA 0.483 5.038 4.556 -0.002 0.000 0.355 102 H C -1.370 173.984 175.328 0.043 0.000 1.263 102 H CA -0.795 55.280 56.048 0.045 0.000 1.129 102 H CB 0.206 30.076 29.762 0.181 0.000 1.861 102 H HN 0.089 nan 8.280 nan 0.000 0.546 103 Y N 0.603 121.053 120.300 0.250 0.000 2.326 103 Y HA 0.266 4.815 4.550 -0.002 0.000 0.333 103 Y C 0.666 176.692 175.900 0.210 0.000 1.240 103 Y CA -0.559 57.632 58.100 0.152 0.000 1.365 103 Y CB 0.670 39.188 38.460 0.097 0.000 1.289 103 Y HN 0.510 nan 8.280 nan 0.000 0.548 104 I N 3.260 123.994 120.570 0.272 0.000 2.301 104 I HA 0.129 4.298 4.170 -0.002 0.000 0.292 104 I C 0.245 176.405 176.117 0.072 0.000 1.046 104 I CA -0.428 60.938 61.300 0.109 0.000 1.282 104 I CB 0.326 38.213 38.000 -0.188 0.000 1.409 104 I HN 0.672 nan 8.210 nan 0.000 0.484 105 T N 3.228 117.853 114.554 0.118 0.000 2.847 105 T HA 0.326 4.675 4.350 -0.002 0.000 0.279 105 T C -1.864 172.862 174.700 0.044 0.000 0.984 105 T CA -1.681 60.468 62.100 0.082 0.000 0.988 105 T CB 1.376 70.322 68.868 0.129 0.000 1.040 105 T HN 0.232 nan 8.240 nan 0.000 0.528 106 P HA 0.008 nan 4.420 nan 0.000 0.215 106 P C 0.708 178.032 177.300 0.039 0.000 1.157 106 P CA 0.753 63.862 63.100 0.015 0.000 0.868 106 P CB -0.025 31.682 31.700 0.011 0.000 0.788 107 M N -0.333 119.308 119.600 0.068 0.000 3.690 107 M HA 0.252 4.731 4.480 -0.002 0.000 0.209 107 M C -0.329 176.034 176.300 0.105 0.000 1.403 107 M CA 0.347 55.697 55.300 0.083 0.000 1.621 107 M CB -1.051 31.610 32.600 0.103 0.000 1.056 107 M HN -0.160 nan 8.290 nan 0.000 0.593 108 M N 1.911 121.580 119.600 0.114 0.000 2.277 108 M HA 0.372 4.851 4.480 -0.002 0.000 0.282 108 M C -1.020 175.397 176.300 0.194 0.000 1.074 108 M CA -0.314 55.092 55.300 0.177 0.000 0.954 108 M CB 1.433 34.177 32.600 0.239 0.000 1.672 108 M HN 0.394 nan 8.290 nan 0.000 0.471 109 E N 4.903 125.181 120.200 0.130 0.000 2.646 109 E HA 0.563 4.912 4.350 -0.002 0.000 0.181 109 E C -1.134 175.360 176.600 -0.177 0.000 0.715 109 E CA -0.455 55.952 56.400 0.011 0.000 1.031 109 E CB 0.960 30.654 29.700 -0.009 0.000 1.878 109 E HN 0.747 nan 8.360 nan 0.000 0.370 110 L N 0.600 121.692 121.223 -0.219 0.000 2.685 110 L HA 0.328 4.667 4.340 -0.002 0.000 0.297 110 L C -0.597 176.255 176.870 -0.030 0.000 1.367 110 L CA -0.533 54.160 54.840 -0.245 0.000 0.703 110 L CB 0.681 42.283 42.059 -0.761 0.000 1.039 110 L HN 0.229 nan 8.230 nan 0.000 0.529 111 K N 1.357 121.809 120.400 0.086 0.000 2.504 111 K HA 0.058 4.377 4.320 -0.002 0.000 0.278 111 K C -2.272 174.505 176.600 0.294 0.000 1.025 111 K CA -1.214 55.159 56.287 0.143 0.000 1.093 111 K CB -0.121 32.451 32.500 0.119 0.000 0.873 111 K HN -0.030 nan 8.250 nan 0.000 0.483 112 P HA -0.073 nan 4.420 nan 0.000 0.270 112 P C -0.782 176.631 177.300 0.188 0.000 1.227 112 P CA -0.163 63.165 63.100 0.380 0.000 0.788 112 P CB 0.449 32.341 31.700 0.320 0.000 0.926 113 N N 0.793 119.543 118.700 0.083 0.000 2.546 113 N HA 0.432 5.171 4.740 -0.002 0.000 0.238 113 N C 0.528 176.036 175.510 -0.002 0.000 0.984 113 N CA 0.137 53.200 53.050 0.021 0.000 0.935 113 N CB -0.055 38.375 38.487 -0.095 0.000 1.122 113 N HN 0.502 nan 8.380 nan 0.000 0.510 114 A N 2.803 125.644 122.820 0.035 0.000 5.228 114 A HA -0.299 4.020 4.320 -0.002 0.000 0.354 114 A C 1.371 178.957 177.584 0.003 0.000 1.628 114 A CA 1.876 53.928 52.037 0.026 0.000 0.701 114 A CB -2.034 16.983 19.000 0.028 0.000 1.503 114 A HN 0.804 nan 8.150 nan 0.000 0.412 115 G N -2.242 106.548 108.800 -0.017 0.000 2.935 115 G HA2 0.492 4.451 3.960 -0.002 0.000 0.157 115 G HA3 0.492 4.451 3.960 -0.002 0.000 0.157 115 G C 0.857 175.721 174.900 -0.060 0.000 1.712 115 G CA 1.671 46.754 45.100 -0.029 0.000 1.071 115 G HN 2.678 nan 8.290 nan 0.000 0.539 116 S N -1.342 114.311 115.700 -0.078 0.000 3.667 116 S HA -0.183 4.286 4.470 -0.002 0.000 0.749 116 S C 0.230 174.754 174.600 -0.127 0.000 1.786 116 S CA 1.440 59.570 58.200 -0.116 0.000 1.763 116 S CB -0.475 62.623 63.200 -0.171 0.000 0.356 116 S HN 1.257 nan 8.310 nan 0.000 0.963 117 D N 0.074 120.374 120.400 -0.167 0.000 2.523 117 D HA 0.179 4.818 4.640 -0.002 0.000 0.269 117 D C 0.595 176.722 176.300 -0.289 0.000 1.374 117 D CA -0.273 53.617 54.000 -0.183 0.000 0.820 117 D CB -0.147 40.604 40.800 -0.081 0.000 1.211 117 D HN 0.508 nan 8.370 nan 0.000 0.502 118 R N 0.623 120.934 120.500 -0.315 0.000 2.600 118 R HA 0.569 4.908 4.340 -0.002 0.000 0.392 118 R C 0.116 176.176 176.300 -0.400 0.000 1.032 118 R CA -0.073 55.857 56.100 -0.282 0.000 1.139 118 R CB 1.644 31.895 30.300 -0.082 0.000 1.400 118 R HN 0.121 nan 8.270 nan 0.000 0.566 119 A N 0.459 122.906 122.820 -0.622 0.000 2.356 119 A HA 0.727 5.046 4.320 -0.002 0.000 0.310 119 A C -1.568 175.698 177.584 -0.529 0.000 1.075 119 A CA -0.635 51.100 52.037 -0.503 0.000 0.746 119 A CB 0.787 19.580 19.000 -0.345 0.000 1.221 119 A HN 0.315 nan 8.150 nan 0.000 0.443 120 W N 1.027 122.422 121.300 0.159 0.000 2.781 120 W HA 0.608 5.267 4.660 -0.001 0.000 0.345 120 W C -0.319 176.364 176.519 0.275 0.000 1.085 120 W CA -1.123 56.343 57.345 0.202 0.000 1.198 120 W CB 2.339 31.953 29.460 0.257 0.000 1.423 120 W HN 0.769 nan 8.180 nan 0.000 0.532 121 V N 0.568 120.817 119.914 0.558 0.000 2.760 121 V HA 0.845 4.964 4.120 -0.002 0.000 0.309 121 V C -1.268 175.140 176.094 0.524 0.000 1.077 121 V CA -0.876 61.687 62.300 0.438 0.000 0.910 121 V CB 0.993 32.966 31.823 0.249 0.000 1.008 121 V HN 0.892 nan 8.190 nan 0.000 0.424 122 W N 2.879 124.253 121.300 0.124 0.000 3.018 122 W HA 0.707 5.366 4.660 -0.001 0.000 0.382 122 W C -1.296 175.252 176.519 0.048 0.000 1.161 122 W CA -0.761 56.622 57.345 0.063 0.000 1.144 122 W CB 1.408 30.887 29.460 0.032 0.000 1.499 122 W HN 0.852 nan 8.180 nan 0.000 0.596 123 N N -0.569 118.224 118.700 0.155 0.000 2.328 123 N HA 0.761 5.500 4.740 -0.002 0.000 0.299 123 N C -1.658 173.812 175.510 -0.066 0.000 1.179 123 N CA -0.511 52.499 53.050 -0.066 0.000 0.793 123 N CB 2.292 40.750 38.487 -0.049 0.000 1.366 123 N HN 0.515 nan 8.380 nan 0.000 0.493 124 T N 0.671 115.089 114.554 -0.227 0.000 3.105 124 T HA 0.231 4.580 4.350 -0.002 0.000 0.321 124 T C -0.185 174.389 174.700 -0.210 0.000 1.135 124 T CA -0.561 61.380 62.100 -0.265 0.000 1.053 124 T CB 1.139 69.759 68.868 -0.413 0.000 1.133 124 T HN 0.505 nan 8.240 nan 0.000 0.463 125 H N 0.914 120.014 119.070 0.050 0.000 2.551 125 H HA 0.483 5.037 4.556 -0.002 0.000 0.266 125 H C 0.849 176.218 175.328 0.069 0.000 0.977 125 H CA 0.253 56.334 56.048 0.055 0.000 1.163 125 H CB 0.452 30.253 29.762 0.065 0.000 1.381 125 H HN 0.672 nan 8.280 nan 0.000 0.581 126 A N 1.322 124.236 122.820 0.158 0.000 2.686 126 A HA 0.205 4.524 4.320 -0.002 0.000 0.299 126 A C -1.274 176.427 177.584 0.194 0.000 1.151 126 A CA -0.744 51.395 52.037 0.170 0.000 0.851 126 A CB 0.646 19.752 19.000 0.177 0.000 1.448 126 A HN 0.092 nan 8.150 nan 0.000 0.404 127 D N 0.390 120.901 120.400 0.184 0.000 2.283 127 D HA 0.560 5.199 4.640 -0.002 0.000 0.248 127 D C -0.268 176.227 176.300 0.325 0.000 1.072 127 D CA 0.075 54.234 54.000 0.265 0.000 0.929 127 D CB 0.589 41.511 40.800 0.202 0.000 1.182 127 D HN 0.260 nan 8.370 nan 0.000 0.433 128 F N 2.187 122.194 119.950 0.096 0.000 2.814 128 F HA 0.436 4.962 4.527 -0.001 0.000 0.326 128 F C 1.297 177.118 175.800 0.035 0.000 1.159 128 F CA -0.328 57.700 58.000 0.047 0.000 1.234 128 F CB 0.028 39.037 39.000 0.015 0.000 1.016 128 F HN 0.484 nan 8.300 nan 0.000 0.510 129 A N -0.580 122.276 122.820 0.061 0.000 1.978 129 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 129 A C 1.611 179.123 177.584 -0.120 0.000 1.170 129 A CA 2.013 54.046 52.037 -0.006 0.000 0.636 129 A CB -0.304 18.716 19.000 0.034 0.000 0.810 129 A HN 0.327 nan 8.150 nan 0.000 0.448 130 D N -0.308 119.981 120.400 -0.185 0.000 2.427 130 D HA 0.171 4.810 4.640 -0.002 0.000 0.224 130 D C -0.378 175.674 176.300 -0.413 0.000 1.157 130 D CA 0.080 53.948 54.000 -0.220 0.000 0.828 130 D CB -0.124 40.597 40.800 -0.132 0.000 0.974 130 D HN 0.568 nan 8.370 nan 0.000 0.498 131 E N -0.047 119.661 120.200 -0.821 0.000 2.440 131 E HA -0.224 4.125 4.350 -0.002 0.000 0.246 131 E C -0.264 175.684 176.600 -1.087 0.000 1.165 131 E CA 0.271 55.769 56.400 -1.503 0.000 0.726 131 E CB -1.836 27.494 29.700 -0.617 0.000 1.271 131 E HN 0.248 nan 8.360 nan 0.000 0.397 132 C N 0.071 118.931 119.300 -0.734 0.000 2.607 132 C HA 0.385 4.844 4.460 -0.002 0.000 0.350 132 C C -2.676 172.395 174.990 0.135 0.000 1.101 132 C CA -1.971 56.980 59.018 -0.111 0.000 1.282 132 C CB 1.154 28.843 27.740 -0.085 0.000 1.825 132 C HN -0.026 nan 8.230 nan 0.000 0.460 133 P HA 0.218 nan 4.420 nan 0.000 0.260 133 P C -1.066 176.337 177.300 0.172 0.000 1.207 133 P CA 0.736 64.018 63.100 0.303 0.000 0.780 133 P CB 0.020 31.854 31.700 0.225 0.000 0.789 134 K N 4.810 125.306 120.400 0.160 0.000 2.535 134 K HA 0.392 4.711 4.320 -0.002 0.000 0.250 134 K C -2.851 173.805 176.600 0.092 0.000 0.948 134 K CA -2.222 54.126 56.287 0.102 0.000 0.796 134 K CB 2.143 34.685 32.500 0.069 0.000 1.216 134 K HN 0.132 nan 8.250 nan 0.000 0.432 135 P HA 0.092 nan 4.420 nan 0.000 0.269 135 P C -0.984 176.331 177.300 0.025 0.000 1.209 135 P CA 0.081 63.221 63.100 0.067 0.000 0.776 135 P CB 0.611 32.358 31.700 0.078 0.000 0.876 136 E N 1.129 121.314 120.200 -0.025 0.000 2.372 136 E HA 0.538 4.887 4.350 -0.002 0.000 0.279 136 E C -1.845 174.680 176.600 -0.125 0.000 0.946 136 E CA -0.618 55.749 56.400 -0.054 0.000 0.769 136 E CB 1.177 30.845 29.700 -0.052 0.000 1.230 136 E HN 0.195 nan 8.360 nan 0.000 0.442 137 L N 5.143 126.308 121.223 -0.097 0.000 2.384 137 L HA 0.468 4.806 4.340 -0.002 0.000 0.261 137 L C -0.983 175.854 176.870 -0.056 0.000 1.024 137 L CA -0.345 54.414 54.840 -0.135 0.000 0.899 137 L CB 0.135 42.105 42.059 -0.148 0.000 1.243 137 L HN 0.506 nan 8.230 nan 0.000 0.449 138 L N 3.196 124.197 121.223 -0.371 0.000 2.543 138 L HA 0.850 5.189 4.340 -0.002 0.000 0.231 138 L C 0.188 176.877 176.870 -0.302 0.000 1.194 138 L CA -0.732 53.855 54.840 -0.421 0.000 0.823 138 L CB 0.741 42.167 42.059 -1.055 0.000 1.374 138 L HN 0.599 nan 8.230 nan 0.000 0.507 139 A N 1.003 123.645 122.820 -0.297 0.000 2.562 139 A HA 0.551 4.870 4.320 -0.002 0.000 0.305 139 A C -1.432 176.189 177.584 0.063 0.000 1.059 139 A CA -0.334 51.612 52.037 -0.152 0.000 0.835 139 A CB 0.918 19.482 19.000 -0.727 0.000 1.299 139 A HN 0.608 nan 8.150 nan 0.000 0.392 140 I N 2.275 122.997 120.570 0.253 0.000 2.509 140 I HA 0.736 4.905 4.170 -0.002 0.000 0.293 140 I C -0.243 175.797 176.117 -0.128 0.000 1.020 140 I CA -0.814 60.538 61.300 0.086 0.000 1.088 140 I CB 1.429 39.479 38.000 0.084 0.000 1.267 140 I HN 0.855 nan 8.210 nan 0.000 0.430 141 R N 6.066 126.418 120.500 -0.247 0.000 2.664 141 R HA 0.619 4.958 4.340 -0.002 0.000 0.286 141 R C -1.981 174.030 176.300 -0.481 0.000 0.967 141 R CA -0.337 55.611 56.100 -0.254 0.000 0.933 141 R CB 1.496 31.734 30.300 -0.104 0.000 1.146 141 R HN 0.533 nan 8.270 nan 0.000 0.468 142 F N 1.875 121.767 119.950 -0.096 0.000 2.631 142 F HA 0.293 4.819 4.527 -0.001 0.000 0.328 142 F C 0.941 176.717 175.800 -0.040 0.000 1.067 142 F CA -0.968 57.003 58.000 -0.048 0.000 0.969 142 F CB 1.063 40.054 39.000 -0.015 0.000 1.332 142 F HN 0.414 nan 8.300 nan 0.000 0.490 143 L N 1.313 122.650 121.223 0.190 0.000 1.994 143 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 143 L C 0.319 177.236 176.870 0.078 0.000 1.071 143 L CA 1.975 56.873 54.840 0.096 0.000 0.745 143 L CB -0.577 41.533 42.059 0.084 0.000 0.892 143 L HN 0.464 nan 8.230 nan 0.000 0.431 144 N N -1.284 117.474 118.700 0.098 0.000 2.404 144 N HA 0.370 5.109 4.740 -0.002 0.000 0.297 144 N C 0.554 176.090 175.510 0.044 0.000 1.163 144 N CA 0.296 53.380 53.050 0.055 0.000 0.864 144 N CB 1.561 40.078 38.487 0.049 0.000 1.247 144 N HN 0.160 nan 8.380 nan 0.000 0.510 145 A N 0.482 123.309 122.820 0.011 0.000 2.168 145 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 145 A C 1.596 179.194 177.584 0.023 0.000 1.152 145 A CA 1.228 53.258 52.037 -0.011 0.000 0.716 145 A CB -0.409 18.579 19.000 -0.020 0.000 0.794 145 A HN 0.798 nan 8.150 nan 0.000 0.465 146 E N 0.006 120.224 120.200 0.030 0.000 2.216 146 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 146 E C 1.478 178.095 176.600 0.029 0.000 0.988 146 E CA 1.158 57.580 56.400 0.036 0.000 0.834 146 E CB -0.344 29.376 29.700 0.034 0.000 0.772 146 E HN 0.490 nan 8.360 nan 0.000 0.479 147 N N 0.931 119.640 118.700 0.015 0.000 2.250 147 N HA -0.002 4.737 4.740 -0.002 0.000 0.181 147 N C 1.814 177.181 175.510 -0.238 0.000 1.017 147 N CA 1.275 54.301 53.050 -0.040 0.000 0.866 147 N CB -0.176 38.331 38.487 0.033 0.000 0.985 147 N HN 0.341 nan 8.380 nan 0.000 0.429 148 A N 1.491 124.210 122.820 -0.169 0.000 1.978 148 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 148 A C 2.176 179.979 177.584 0.365 0.000 1.170 148 A CA 1.232 53.239 52.037 -0.050 0.000 0.636 148 A CB -0.233 18.694 19.000 -0.123 0.000 0.810 148 A HN 0.189 nan 8.150 nan 0.000 0.448 149 Q N -0.020 119.901 119.800 0.200 0.000 2.083 149 Q HA -0.088 4.251 4.340 -0.002 0.000 0.198 149 Q C 1.948 177.934 176.000 -0.024 0.000 0.969 149 Q CA 1.595 57.485 55.803 0.146 0.000 0.838 149 Q CB -0.398 28.398 28.738 0.097 0.000 0.900 149 Q HN 0.762 nan 8.270 nan 0.000 0.436 150 K N 0.016 120.392 120.400 -0.041 0.000 2.103 150 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 150 K C 1.952 178.331 176.600 -0.369 0.000 1.048 150 K CA 1.318 57.546 56.287 -0.098 0.000 0.930 150 K CB -0.287 32.247 32.500 0.056 0.000 0.716 150 K HN 0.102 nan 8.250 nan 0.000 0.444 151 F N 2.463 122.100 119.950 -0.522 0.000 2.149 151 F HA -0.076 4.451 4.527 -0.001 0.000 0.294 151 F C 2.282 177.805 175.800 -0.461 0.000 1.095 151 F CA 1.242 58.761 58.000 -0.802 0.000 1.276 151 F CB -0.111 38.611 39.000 -0.464 0.000 1.023 151 F HN -0.201 nan 8.300 nan 0.000 0.480 152 K N -0.306 119.814 120.400 -0.466 0.000 2.032 152 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 152 K C 2.283 178.561 176.600 -0.537 0.000 1.048 152 K CA 2.024 57.894 56.287 -0.695 0.000 0.927 152 K CB -0.849 31.254 32.500 -0.662 0.000 0.712 152 K HN 0.381 nan 8.250 nan 0.000 0.441 153 T N 0.419 114.746 114.554 -0.378 0.000 2.684 153 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 153 T C 1.875 176.386 174.700 -0.315 0.000 1.036 153 T CA 1.943 63.872 62.100 -0.286 0.000 1.148 153 T CB -0.126 68.624 68.868 -0.197 0.000 0.863 153 T HN 0.189 nan 8.240 nan 0.000 0.436 154 K N 0.005 120.152 120.400 -0.422 0.000 2.057 154 K HA 0.026 4.345 4.320 -0.002 0.000 0.207 154 K C 1.852 178.215 176.600 -0.394 0.000 1.049 154 K CA 1.385 57.426 56.287 -0.409 0.000 0.931 154 K CB -0.839 31.295 32.500 -0.610 0.000 0.714 154 K HN 0.495 nan 8.250 nan 0.000 0.440 155 F N 1.215 120.740 119.950 -0.709 0.000 2.102 155 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 155 F C 1.988 177.528 175.800 -0.433 0.000 1.105 155 F CA 1.554 59.163 58.000 -0.652 0.000 1.239 155 F CB -0.079 38.312 39.000 -1.015 0.000 0.991 155 F HN 0.058 nan 8.300 nan 0.000 0.474 156 E N 0.605 120.710 120.200 -0.159 0.000 2.049 156 E HA -0.289 4.060 4.350 -0.002 0.000 0.198 156 E C 2.133 178.629 176.600 -0.173 0.000 1.007 156 E CA 2.075 58.391 56.400 -0.141 0.000 0.809 156 E CB -0.499 29.098 29.700 -0.172 0.000 0.749 156 E HN 0.730 nan 8.360 nan 0.000 0.450 157 E N -0.547 119.541 120.200 -0.186 0.000 2.110 157 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 157 E C 2.146 178.642 176.600 -0.174 0.000 0.988 157 E CA 1.459 57.765 56.400 -0.156 0.000 0.804 157 E CB -0.595 29.024 29.700 -0.135 0.000 0.745 157 E HN 0.232 nan 8.360 nan 0.000 0.458 158 C N 1.342 120.498 119.300 -0.239 0.000 2.425 158 C HA -0.038 4.421 4.460 -0.002 0.000 0.277 158 C C 2.753 177.587 174.990 -0.260 0.000 1.280 158 C CA 0.910 59.778 59.018 -0.250 0.000 1.744 158 C CB -1.124 26.413 27.740 -0.338 0.000 1.989 158 C HN 0.462 nan 8.230 nan 0.000 0.491 159 R N 1.820 122.128 120.500 -0.320 0.000 2.092 159 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 159 R C 2.187 178.405 176.300 -0.136 0.000 1.119 159 R CA 1.783 57.738 56.100 -0.241 0.000 0.970 159 R CB -0.447 29.729 30.300 -0.208 0.000 0.864 159 R HN 0.630 nan 8.270 nan 0.000 0.440 160 K N 0.887 121.211 120.400 -0.125 0.000 1.985 160 K HA -0.201 4.118 4.320 -0.002 0.000 0.210 160 K C 2.006 178.558 176.600 -0.079 0.000 1.047 160 K CA 1.880 58.114 56.287 -0.089 0.000 0.932 160 K CB -0.294 32.154 32.500 -0.086 0.000 0.716 160 K HN 0.205 nan 8.250 nan 0.000 0.439 161 E N 0.508 120.655 120.200 -0.088 0.000 2.097 161 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 161 E C 1.995 178.553 176.600 -0.069 0.000 1.000 161 E CA 1.776 58.132 56.400 -0.073 0.000 0.804 161 E CB -0.135 29.520 29.700 -0.076 0.000 0.740 161 E HN 0.467 nan 8.360 nan 0.000 0.454 162 I N 0.811 121.331 120.570 -0.082 0.000 2.315 162 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 162 I C 2.669 178.751 176.117 -0.058 0.000 1.117 162 I CA 1.273 62.529 61.300 -0.073 0.000 1.404 162 I CB -0.362 37.588 38.000 -0.084 0.000 1.071 162 I HN 0.247 nan 8.210 nan 0.000 0.419 163 E N 1.440 121.607 120.200 -0.055 0.000 2.085 163 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 163 E C 1.939 178.517 176.600 -0.036 0.000 0.994 163 E CA 1.506 57.883 56.400 -0.039 0.000 0.801 163 E CB 0.044 29.723 29.700 -0.036 0.000 0.743 163 E HN 0.520 nan 8.360 nan 0.000 0.453 164 E N 0.683 120.858 120.200 -0.041 0.000 2.007 164 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 164 E C 2.114 178.693 176.600 -0.036 0.000 0.999 164 E CA 0.771 57.149 56.400 -0.036 0.000 0.811 164 E CB -0.339 29.339 29.700 -0.038 0.000 0.762 164 E HN 0.185 nan 8.360 nan 0.000 0.450 165 R N 1.335 121.810 120.500 -0.041 0.000 2.593 165 R HA -0.230 4.109 4.340 -0.002 0.000 0.185 165 R C 0.594 176.872 176.300 -0.037 0.000 0.915 165 R CA 2.180 58.255 56.100 -0.042 0.000 0.597 165 R CB -0.974 29.296 30.300 -0.050 0.000 0.781 165 R HN 0.203 nan 8.270 nan 0.000 0.352 166 E N 3.099 123.276 120.200 -0.039 0.000 2.729 166 E HA -0.079 4.270 4.350 -0.002 0.000 0.246 166 E C -0.344 176.240 176.600 -0.027 0.000 0.984 166 E CA 0.464 56.844 56.400 -0.034 0.000 0.951 166 E CB 0.178 29.858 29.700 -0.034 0.000 0.914 166 E HN 0.325 nan 8.360 nan 0.000 0.509 167 K N 0.000 120.385 120.400 -0.024 0.000 2.780 167 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 167 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 167 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543