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_H 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 0.059 0.000 0.885 22 N CB 0.000 38.515 38.487 0.047 0.000 1.341 23 H N 0.565 119.635 119.070 -0.000 0.000 2.389 23 H HA 0.102 4.658 4.556 0.000 0.000 0.299 23 H C -0.651 174.680 175.328 0.006 0.000 1.081 23 H CA 2.220 58.269 56.048 0.001 0.000 1.345 23 H CB 0.222 29.980 29.762 -0.006 0.000 1.393 23 H HN 0.567 nan 8.280 nan 0.000 0.520 24 D N -0.729 119.667 120.400 -0.007 0.000 2.329 24 D HA 0.155 4.795 4.640 0.000 0.000 0.217 24 D C -2.847 173.445 176.300 -0.013 0.000 1.317 24 D CA -0.923 53.049 54.000 -0.047 0.000 0.928 24 D CB 0.331 41.066 40.800 -0.108 0.000 1.544 24 D HN 0.039 nan 8.370 nan 0.000 0.499 25 P HA 0.228 nan 4.420 nan 0.000 0.266 25 P C -0.913 176.246 177.300 -0.234 0.000 1.195 25 P CA -0.042 62.988 63.100 -0.116 0.000 0.768 25 P CB 0.642 32.388 31.700 0.078 0.000 0.838 26 Q N 1.805 121.297 119.800 -0.514 0.000 2.316 26 Q HA 0.662 5.002 4.340 0.000 0.000 0.264 26 Q C -1.343 174.224 176.000 -0.722 0.000 0.987 26 Q CA -0.104 55.465 55.803 -0.389 0.000 0.852 26 Q CB 0.632 29.249 28.738 -0.202 0.000 1.287 26 Q HN 0.283 nan 8.270 nan 0.000 0.448 27 F N -0.082 119.867 119.950 -0.002 0.000 2.629 27 F HA 0.387 4.914 4.527 0.000 0.000 0.316 27 F C -0.225 175.573 175.800 -0.002 0.000 1.081 27 F CA -1.151 56.847 58.000 -0.002 0.000 0.954 27 F CB 1.418 40.416 39.000 -0.004 0.000 1.337 27 F HN 0.434 nan 8.300 nan 0.000 0.474 28 E N 1.082 121.397 120.200 0.192 0.000 2.227 28 E HA 0.542 4.892 4.350 0.000 0.000 0.282 28 E C -2.714 173.944 176.600 0.097 0.000 1.015 28 E CA -1.909 54.554 56.400 0.105 0.000 0.823 28 E CB 0.504 30.246 29.700 0.069 0.000 1.081 28 E HN 0.218 nan 8.360 nan 0.000 0.396 29 P HA 0.016 nan 4.420 nan 0.000 0.267 29 P C -0.061 177.255 177.300 0.027 0.000 1.200 29 P CA -0.001 63.123 63.100 0.040 0.000 0.772 29 P CB 0.631 32.348 31.700 0.029 0.000 0.855 30 I N 0.599 121.175 120.570 0.011 0.000 3.228 30 I HA 0.013 4.184 4.170 0.000 0.000 0.279 30 I C 0.617 176.735 176.117 0.002 0.000 1.221 30 I CA 0.440 61.742 61.300 0.004 0.000 1.458 30 I CB 0.243 38.237 38.000 -0.010 0.000 1.105 30 I HN 0.156 nan 8.210 nan 0.000 0.445 31 V N -3.349 116.566 119.914 0.001 0.000 3.159 31 V HA 0.537 4.657 4.120 0.000 0.000 0.308 31 V C -0.618 175.477 176.094 0.003 0.000 1.190 31 V CA -0.792 61.508 62.300 0.000 0.000 1.037 31 V CB 1.849 33.670 31.823 -0.004 0.000 1.060 31 V HN -0.063 nan 8.190 nan 0.000 0.437 32 S N 1.581 117.282 115.700 0.002 0.000 2.596 32 S HA 0.793 5.263 4.470 0.000 0.000 0.318 32 S C -1.006 173.595 174.600 0.002 0.000 1.097 32 S CA -0.537 57.666 58.200 0.003 0.000 1.080 32 S CB 0.236 63.439 63.200 0.005 0.000 0.991 32 S HN 0.707 nan 8.310 nan 0.000 0.471 33 L N 5.403 126.627 121.223 0.001 0.000 2.333 33 L HA 0.532 4.872 4.340 0.000 0.000 0.280 33 L C -2.035 174.836 176.870 0.001 0.000 1.004 33 L CA -1.898 52.942 54.840 -0.000 0.000 0.820 33 L CB 1.361 43.418 42.059 -0.002 0.000 1.247 33 L HN 0.485 nan 8.230 nan 0.000 0.416 34 P HA 0.091 nan 4.420 nan 0.000 0.269 34 P C -0.483 176.818 177.300 0.001 0.000 1.215 34 P CA -0.463 62.638 63.100 0.002 0.000 0.780 34 P CB 0.556 32.257 31.700 0.002 0.000 0.898 35 E N 1.451 121.652 120.200 0.002 0.000 2.413 35 E HA 0.042 4.392 4.350 0.000 0.000 0.263 35 E C -0.533 176.068 176.600 0.002 0.000 1.015 35 E CA 0.396 56.797 56.400 0.001 0.000 0.916 35 E CB 0.326 30.028 29.700 0.002 0.000 0.947 35 E HN 0.331 nan 8.360 nan 0.000 0.440 36 Q N 2.389 122.189 119.800 0.001 0.000 2.416 36 Q HA 0.300 4.640 4.340 0.000 0.000 0.281 36 Q C -1.303 174.698 176.000 0.002 0.000 1.067 36 Q CA -0.690 55.114 55.803 0.002 0.000 0.809 36 Q CB 1.407 30.145 28.738 0.001 0.000 1.418 36 Q HN 0.593 nan 8.270 nan 0.000 0.411 37 E N 3.592 123.793 120.200 0.003 0.000 2.102 37 E HA 0.303 4.654 4.350 0.000 0.000 0.263 37 E C -0.560 176.043 176.600 0.004 0.000 0.894 37 E CA -0.386 56.016 56.400 0.003 0.000 0.746 37 E CB 1.019 30.722 29.700 0.004 0.000 1.129 37 E HN 0.502 nan 8.360 nan 0.000 0.416 38 I N -0.124 120.448 120.570 0.003 0.000 2.440 38 I HA 0.385 4.555 4.170 0.000 0.000 0.294 38 I C -0.163 175.957 176.117 0.005 0.000 0.995 38 I CA -0.857 60.445 61.300 0.003 0.000 1.306 38 I CB 0.937 38.938 38.000 0.001 0.000 1.407 38 I HN 0.020 nan 8.210 nan 0.000 0.501 39 K N 4.106 124.510 120.400 0.006 0.000 2.118 39 K HA 0.291 4.611 4.320 0.000 0.000 0.267 39 K C 0.586 177.190 176.600 0.006 0.000 0.991 39 K CA -0.551 55.740 56.287 0.007 0.000 0.916 39 K CB 1.606 34.111 32.500 0.010 0.000 1.041 39 K HN 0.696 nan 8.250 nan 0.000 0.455 40 T N 1.010 115.567 114.554 0.005 0.000 3.067 40 T HA -0.007 4.343 4.350 0.000 0.000 0.261 40 T C 0.344 175.045 174.700 0.002 0.000 1.110 40 T CA -0.044 62.058 62.100 0.003 0.000 1.113 40 T CB -0.100 68.770 68.868 0.003 0.000 0.917 40 T HN 0.430 nan 8.240 nan 0.000 0.499 41 L N 1.077 122.301 121.223 0.002 0.000 3.608 41 L HA -0.151 4.189 4.340 0.000 0.000 0.422 41 L C 0.757 177.617 176.870 -0.018 0.000 1.260 41 L CA 0.867 55.704 54.840 -0.005 0.000 0.889 41 L CB -1.776 40.284 42.059 0.001 0.000 1.821 41 L HN 0.448 nan 8.230 nan 0.000 0.884 42 E N -1.915 118.279 120.200 -0.010 0.000 2.948 42 E HA 0.122 4.472 4.350 0.000 0.000 0.186 42 E C 1.105 177.708 176.600 0.005 0.000 0.951 42 E CA 0.161 56.555 56.400 -0.010 0.000 1.308 42 E CB 0.503 30.202 29.700 -0.002 0.000 1.037 42 E HN 0.453 nan 8.360 nan 0.000 0.469 43 E N 0.292 120.498 120.200 0.010 0.000 2.122 43 E HA -0.054 4.296 4.350 0.000 0.000 0.190 43 E C 0.478 177.104 176.600 0.043 0.000 0.977 43 E CA 0.905 57.320 56.400 0.024 0.000 0.820 43 E CB 0.198 29.912 29.700 0.023 0.000 0.770 43 E HN 0.162 nan 8.360 nan 0.000 0.462 44 D N 1.417 121.850 120.400 0.055 0.000 2.323 44 D HA -0.031 4.609 4.640 0.000 0.000 0.239 44 D C 0.659 177.047 176.300 0.147 0.000 1.129 44 D CA 0.105 54.179 54.000 0.124 0.000 0.865 44 D CB -0.476 40.450 40.800 0.209 0.000 0.913 44 D HN 0.418 nan 8.370 nan 0.000 0.517 45 E N 0.438 120.681 120.200 0.072 0.000 4.507 45 E HA -0.188 4.163 4.350 0.000 0.000 0.582 45 E C 0.694 177.345 176.600 0.084 0.000 1.208 45 E CA 0.447 56.883 56.400 0.061 0.000 3.975 45 E CB 0.352 30.075 29.700 0.039 0.000 1.535 45 E HN -0.061 nan 8.360 nan 0.000 0.296 46 E N -0.601 119.636 120.200 0.061 0.000 2.317 46 E HA -0.039 4.312 4.350 0.000 0.000 0.291 46 E C -1.031 175.599 176.600 0.049 0.000 1.067 46 E CA 0.609 57.044 56.400 0.057 0.000 2.215 46 E CB -0.268 29.471 29.700 0.065 0.000 2.290 46 E HN 0.609 nan 8.360 nan 0.000 1.171 47 E N 1.092 121.325 120.200 0.056 0.000 5.193 47 E HA -0.133 4.217 4.350 0.000 0.000 0.181 47 E C 0.334 176.980 176.600 0.077 0.000 1.240 47 E CA 0.547 56.984 56.400 0.061 0.000 1.194 47 E CB -1.362 28.363 29.700 0.042 0.000 1.015 47 E HN 0.296 nan 8.360 nan 0.000 0.369 48 L N 2.324 123.608 121.223 0.103 0.000 2.209 48 L HA 0.277 4.617 4.340 0.000 0.000 0.207 48 L C 0.982 177.994 176.870 0.237 0.000 1.094 48 L CA 0.673 55.586 54.840 0.123 0.000 0.790 48 L CB 0.087 42.197 42.059 0.085 0.000 0.932 48 L HN 0.324 nan 8.230 nan 0.000 0.447 49 F N 0.609 120.594 119.950 0.058 0.000 2.591 49 F HA 0.568 5.095 4.527 0.000 0.000 0.309 49 F C -0.754 175.119 175.800 0.122 0.000 1.098 49 F CA -1.221 56.838 58.000 0.098 0.000 0.937 49 F CB 1.622 40.705 39.000 0.138 0.000 1.250 49 F HN -0.288 nan 8.300 nan 0.000 0.447 50 K N 7.102 127.108 120.400 -0.656 0.000 2.553 50 K HA 0.681 5.001 4.320 0.000 0.000 0.250 50 K C -2.042 174.169 176.600 -0.648 0.000 0.953 50 K CA -0.689 55.315 56.287 -0.471 0.000 0.800 50 K CB 1.873 34.257 32.500 -0.193 0.000 1.243 50 K HN 0.926 nan 8.250 nan 0.000 0.435 51 M N 3.422 122.775 119.600 -0.411 0.000 2.389 51 M HA 0.287 4.767 4.480 0.000 0.000 0.291 51 M C -1.509 174.795 176.300 0.008 0.000 1.128 51 M CA -0.729 54.458 55.300 -0.187 0.000 0.942 51 M CB 1.648 34.139 32.600 -0.181 0.000 1.783 51 M HN 0.727 nan 8.290 nan 0.000 0.501 52 R N 3.363 123.876 120.500 0.023 0.000 2.698 52 R HA 0.741 5.082 4.340 0.000 0.000 0.266 52 R C -1.319 174.962 176.300 -0.033 0.000 1.026 52 R CA 1.182 57.281 56.100 -0.002 0.000 1.102 52 R CB 0.524 30.827 30.300 0.004 0.000 0.978 52 R HN 0.869 nan 8.270 nan 0.000 0.436 53 A N 2.746 125.473 122.820 -0.154 0.000 2.490 53 A HA 0.429 4.749 4.320 0.000 0.000 0.292 53 A C -1.666 175.758 177.584 -0.265 0.000 1.047 53 A CA -0.798 51.026 52.037 -0.354 0.000 0.632 53 A CB 0.862 19.378 19.000 -0.807 0.000 1.323 53 A HN 0.742 nan 8.150 nan 0.000 0.448 54 K N 0.721 120.954 120.400 -0.277 0.000 2.376 54 K HA 0.658 4.978 4.320 0.000 0.000 0.257 54 K C -1.644 174.839 176.600 -0.194 0.000 0.939 54 K CA -0.580 55.574 56.287 -0.222 0.000 0.809 54 K CB 1.341 33.742 32.500 -0.166 0.000 1.121 54 K HN 0.696 nan 8.250 nan 0.000 0.425 55 L N 4.454 125.531 121.223 -0.243 0.000 2.360 55 L HA 0.598 4.938 4.340 0.000 0.000 0.271 55 L C -1.580 175.124 176.870 -0.276 0.000 1.057 55 L CA -0.064 54.711 54.840 -0.109 0.000 0.803 55 L CB 0.806 42.845 42.059 -0.033 0.000 1.207 55 L HN 0.592 nan 8.230 nan 0.000 0.445 56 F N 3.330 123.255 119.950 -0.041 0.000 2.556 56 F HA 0.597 5.124 4.527 0.000 0.000 0.314 56 F C 0.143 176.086 175.800 0.239 0.000 1.106 56 F CA -0.754 57.287 58.000 0.069 0.000 0.911 56 F CB 1.475 40.458 39.000 -0.029 0.000 1.190 56 F HN 0.299 nan 8.300 nan 0.000 0.448 57 R N 1.661 122.415 120.500 0.422 0.000 2.536 57 R HA 0.476 4.816 4.340 0.000 0.000 0.279 57 R C -1.556 174.965 176.300 0.369 0.000 1.001 57 R CA -0.716 55.562 56.100 0.297 0.000 1.027 57 R CB 1.630 32.003 30.300 0.122 0.000 1.096 57 R HN 0.658 nan 8.270 nan 0.000 0.502 58 F N 1.493 121.406 119.950 -0.062 0.000 2.458 58 F HA 0.391 4.918 4.527 0.000 0.000 0.336 58 F C 0.793 176.396 175.800 -0.329 0.000 1.114 58 F CA 0.338 58.036 58.000 -0.503 0.000 0.987 58 F CB 1.294 39.693 39.000 -1.002 0.000 1.130 58 F HN 0.883 nan 8.300 nan 0.000 0.458 59 A N 3.282 125.452 122.820 -1.084 0.000 5.393 59 A HA -0.088 4.233 4.320 0.000 0.000 0.664 59 A C 0.860 178.304 177.584 -0.234 0.000 1.527 59 A CA 2.256 53.898 52.037 -0.658 0.000 2.095 59 A CB -1.741 16.796 19.000 -0.773 0.000 1.597 59 A HN 1.853 nan 8.150 nan 0.000 0.761 60 S N -4.106 111.519 115.700 -0.125 0.000 3.559 60 S HA 0.164 4.634 4.470 0.000 0.000 0.281 60 S C -0.056 174.524 174.600 -0.034 0.000 1.212 60 S CA 1.050 59.221 58.200 -0.048 0.000 1.782 60 S CB -0.744 62.421 63.200 -0.057 0.000 1.394 60 S HN 1.650 nan 8.310 nan 0.000 0.285 61 E N 1.280 121.461 120.200 -0.031 0.000 2.359 61 E HA 0.345 4.695 4.350 0.000 0.000 0.187 61 E C 0.716 177.296 176.600 -0.035 0.000 1.081 61 E CA 0.510 56.896 56.400 -0.023 0.000 0.929 61 E CB -0.563 29.127 29.700 -0.016 0.000 1.086 61 E HN 0.415 nan 8.360 nan 0.000 0.462 62 N N 0.843 119.510 118.700 -0.055 0.000 2.354 62 N HA -0.040 4.700 4.740 0.000 0.000 0.179 62 N C 0.016 175.493 175.510 -0.055 0.000 1.021 62 N CA 0.993 54.005 53.050 -0.063 0.000 0.887 62 N CB 0.216 38.645 38.487 -0.096 0.000 0.974 62 N HN 0.146 nan 8.380 nan 0.000 0.437 63 D N -2.305 118.065 120.400 -0.050 0.000 2.946 63 D HA -0.122 4.518 4.640 0.000 0.000 0.202 63 D C -1.149 175.122 176.300 -0.047 0.000 1.068 63 D CA 0.706 54.685 54.000 -0.035 0.000 1.011 63 D CB -0.629 40.156 40.800 -0.025 0.000 1.105 63 D HN 0.090 nan 8.370 nan 0.000 0.425 64 L N -0.111 121.064 121.223 -0.080 0.000 2.599 64 L HA 0.389 4.729 4.340 0.000 0.000 0.241 64 L C -2.195 174.572 176.870 -0.171 0.000 1.207 64 L CA -1.793 52.990 54.840 -0.094 0.000 0.987 64 L CB -0.381 41.627 42.059 -0.085 0.000 1.318 64 L HN -0.223 nan 8.230 nan 0.000 0.458 65 P HA -0.005 nan 4.420 nan 0.000 0.249 65 P C -0.169 176.824 177.300 -0.512 0.000 1.140 65 P CA 1.110 64.010 63.100 -0.334 0.000 0.803 65 P CB 0.385 32.094 31.700 0.016 0.000 0.745 66 E N 1.644 121.330 120.200 -0.856 0.000 2.413 66 E HA 0.315 4.665 4.350 0.000 0.000 0.277 66 E C -1.163 174.989 176.600 -0.747 0.000 0.958 66 E CA -0.693 55.352 56.400 -0.591 0.000 0.779 66 E CB 1.312 30.851 29.700 -0.269 0.000 1.278 66 E HN 0.292 nan 8.360 nan 0.000 0.456 67 W N 2.125 123.277 121.300 -0.247 0.000 2.308 67 W HA 0.326 4.986 4.660 0.000 0.000 0.311 67 W C 0.037 176.595 176.519 0.065 0.000 1.088 67 W CA -0.466 56.841 57.345 -0.063 0.000 1.309 67 W CB 0.882 30.349 29.460 0.012 0.000 1.229 67 W HN 0.028 nan 8.180 nan 0.000 0.427 68 K N 2.793 123.361 120.400 0.281 0.000 2.159 68 K HA 0.234 4.555 4.320 0.000 0.000 0.266 68 K C -0.001 176.705 176.600 0.178 0.000 0.975 68 K CA -0.851 55.538 56.287 0.170 0.000 0.865 68 K CB 1.485 34.008 32.500 0.040 0.000 1.087 68 K HN 0.392 nan 8.250 nan 0.000 0.446 69 E N 1.618 121.821 120.200 0.004 0.000 2.384 69 E HA -0.051 4.299 4.350 0.000 0.000 0.266 69 E C 0.587 177.074 176.600 -0.189 0.000 1.012 69 E CA 0.164 56.380 56.400 -0.307 0.000 0.901 69 E CB 0.870 30.375 29.700 -0.325 0.000 0.967 69 E HN 0.302 nan 8.360 nan 0.000 0.435 70 R N 1.140 121.501 120.500 -0.232 0.000 2.344 70 R HA 0.214 4.554 4.340 0.000 0.000 0.209 70 R C -0.275 175.949 176.300 -0.126 0.000 0.886 70 R CA 0.610 56.642 56.100 -0.114 0.000 1.040 70 R CB 1.117 31.393 30.300 -0.040 0.000 1.114 70 R HN 0.619 nan 8.270 nan 0.000 0.547 71 G N -1.460 107.221 108.800 -0.197 0.000 2.358 71 G HA2 0.198 4.158 3.960 0.000 0.000 0.303 71 G HA3 0.198 4.158 3.960 0.000 0.000 0.303 71 G C -1.483 173.307 174.900 -0.184 0.000 1.537 71 G CA -0.695 44.312 45.100 -0.155 0.000 0.928 71 G HN -0.079 nan 8.290 nan 0.000 0.656 72 T N 0.361 114.829 114.554 -0.144 0.000 2.809 72 T HA 0.870 5.220 4.350 0.000 0.000 0.284 72 T C 0.530 175.173 174.700 -0.096 0.000 0.992 72 T CA 0.590 62.609 62.100 -0.136 0.000 0.957 72 T CB 1.290 70.082 68.868 -0.127 0.000 0.942 72 T HN 1.940 nan 8.240 nan 0.000 0.439 73 G N 2.294 111.038 108.800 -0.093 0.000 2.356 73 G HA2 0.372 4.332 3.960 0.000 0.000 0.281 73 G HA3 0.372 4.332 3.960 0.000 0.000 0.281 73 G C -2.095 172.768 174.900 -0.062 0.000 1.246 73 G CA -0.754 44.306 45.100 -0.066 0.000 0.889 73 G HN 0.467 nan 8.290 nan 0.000 0.486 74 D N 1.022 121.397 120.400 -0.043 0.000 2.280 74 D HA 0.490 5.130 4.640 0.000 0.000 0.243 74 D C 0.595 176.886 176.300 -0.015 0.000 1.129 74 D CA 0.016 53.994 54.000 -0.037 0.000 0.848 74 D CB 1.710 42.487 40.800 -0.039 0.000 1.107 74 D HN 0.324 nan 8.370 nan 0.000 0.471 75 V N 2.385 122.301 119.914 0.004 0.000 2.686 75 V HA 0.449 4.569 4.120 0.000 0.000 0.295 75 V C 0.465 176.621 176.094 0.103 0.000 1.057 75 V CA -0.494 61.854 62.300 0.079 0.000 1.012 75 V CB 1.082 32.983 31.823 0.129 0.000 1.006 75 V HN 0.337 nan 8.190 nan 0.000 0.477 76 K N 3.198 123.693 120.400 0.157 0.000 2.523 76 K HA 0.632 4.952 4.320 0.000 0.000 0.257 76 K C -1.715 175.011 176.600 0.209 0.000 0.932 76 K CA -0.726 55.653 56.287 0.152 0.000 0.812 76 K CB 2.599 35.138 32.500 0.064 0.000 1.326 76 K HN 0.467 nan 8.250 nan 0.000 0.433 77 L N 3.861 125.233 121.223 0.248 0.000 2.309 77 L HA 0.593 4.933 4.340 0.000 0.000 0.282 77 L C -0.844 176.092 176.870 0.109 0.000 1.036 77 L CA -0.857 54.091 54.840 0.180 0.000 0.806 77 L CB 0.883 43.062 42.059 0.199 0.000 1.220 77 L HN 0.356 nan 8.230 nan 0.000 0.429 78 L N 3.715 124.980 121.223 0.069 0.000 2.436 78 L HA 0.549 4.889 4.340 0.000 0.000 0.268 78 L C -0.658 176.249 176.870 0.063 0.000 0.974 78 L CA -0.604 54.272 54.840 0.060 0.000 0.826 78 L CB 2.345 44.432 42.059 0.047 0.000 1.291 78 L HN 0.495 nan 8.230 nan 0.000 0.406 79 K N 1.755 122.196 120.400 0.069 0.000 2.259 79 K HA 0.404 4.724 4.320 0.000 0.000 0.252 79 K C -0.992 175.694 176.600 0.143 0.000 0.936 79 K CA -0.644 55.693 56.287 0.083 0.000 0.810 79 K CB 1.576 34.103 32.500 0.045 0.000 1.143 79 K HN 0.672 nan 8.250 nan 0.000 0.427 80 H N 2.839 121.930 119.070 0.035 0.000 2.582 80 H HA 0.093 4.649 4.556 0.000 0.000 0.345 80 H C 0.372 175.709 175.328 0.016 0.000 1.104 80 H CA -0.091 55.977 56.048 0.033 0.000 1.390 80 H CB 1.230 31.018 29.762 0.043 0.000 1.461 80 H HN 0.623 nan 8.280 nan 0.000 0.551 81 K N 2.307 122.737 120.400 0.049 0.000 2.044 81 K HA -0.079 4.241 4.320 0.000 0.000 0.204 81 K C 1.631 178.060 176.600 -0.284 0.000 1.049 81 K CA 0.742 56.974 56.287 -0.091 0.000 0.945 81 K CB 0.270 32.762 32.500 -0.012 0.000 0.724 81 K HN 0.623 nan 8.250 nan 0.000 0.440 82 E N 1.335 121.139 120.200 -0.659 0.000 2.338 82 E HA -0.052 4.298 4.350 0.000 0.000 0.197 82 E C 0.457 176.818 176.600 -0.399 0.000 1.007 82 E CA 1.145 57.226 56.400 -0.532 0.000 0.849 82 E CB 0.100 29.459 29.700 -0.568 0.000 0.774 82 E HN 0.297 nan 8.360 nan 0.000 0.506 83 K N -2.075 118.070 120.400 -0.425 0.000 1.961 83 K HA 0.532 4.852 4.320 0.000 0.000 0.247 83 K C 0.966 177.528 176.600 -0.064 0.000 0.976 83 K CA -0.127 56.074 56.287 -0.142 0.000 0.828 83 K CB 0.890 33.383 32.500 -0.012 0.000 1.585 83 K HN -0.051 nan 8.250 nan 0.000 0.537 84 G N -0.169 108.618 108.800 -0.021 0.000 2.833 84 G HA2 0.255 4.216 3.960 0.000 0.000 0.214 84 G HA3 0.255 4.216 3.960 0.000 0.000 0.214 84 G C 0.168 175.072 174.900 0.006 0.000 1.075 84 G CA 0.167 45.258 45.100 -0.015 0.000 0.799 84 G HN 0.599 nan 8.290 nan 0.000 0.541 85 A N 0.495 123.321 122.820 0.009 0.000 2.616 85 A HA 0.346 4.666 4.320 0.000 0.000 0.234 85 A C -0.083 177.557 177.584 0.093 0.000 1.024 85 A CA 0.703 52.737 52.037 -0.004 0.000 0.758 85 A CB -0.169 18.818 19.000 -0.021 0.000 0.939 85 A HN 0.344 nan 8.150 nan 0.000 0.510 86 I N 2.302 122.928 120.570 0.093 0.000 2.608 86 I HA 0.618 4.788 4.170 0.000 0.000 0.295 86 I C 0.274 176.491 176.117 0.165 0.000 1.049 86 I CA -0.701 60.651 61.300 0.087 0.000 1.063 86 I CB 2.187 40.174 38.000 -0.022 0.000 1.248 86 I HN 0.990 nan 8.210 nan 0.000 0.424 87 R N 5.219 125.784 120.500 0.109 0.000 2.817 87 R HA 0.743 5.084 4.340 0.000 0.000 0.268 87 R C -1.986 174.314 176.300 -0.000 0.000 1.027 87 R CA -0.961 55.178 56.100 0.065 0.000 0.928 87 R CB 2.086 32.374 30.300 -0.019 0.000 1.228 87 R HN 0.553 nan 8.270 nan 0.000 0.469 88 L N 1.904 123.079 121.223 -0.080 0.000 2.317 88 L HA 0.599 4.939 4.340 0.000 0.000 0.281 88 L C -1.501 175.323 176.870 -0.076 0.000 1.024 88 L CA -1.243 53.576 54.840 -0.035 0.000 0.810 88 L CB 1.628 43.668 42.059 -0.032 0.000 1.240 88 L HN 0.662 nan 8.230 nan 0.000 0.427 89 L N 5.898 127.137 121.223 0.027 0.000 2.470 89 L HA 0.592 4.933 4.340 0.000 0.000 0.268 89 L C -1.238 175.662 176.870 0.051 0.000 0.964 89 L CA -0.083 54.771 54.840 0.022 0.000 0.839 89 L CB 1.771 43.837 42.059 0.012 0.000 1.276 89 L HN 0.751 nan 8.230 nan 0.000 0.403 90 M N 4.365 123.993 119.600 0.048 0.000 2.457 90 M HA 0.644 5.124 4.480 0.000 0.000 0.300 90 M C -1.438 174.871 176.300 0.015 0.000 1.141 90 M CA -0.510 54.812 55.300 0.037 0.000 0.901 90 M CB 2.197 34.829 32.600 0.052 0.000 1.687 90 M HN 0.652 nan 8.290 nan 0.000 0.449 91 R N 2.627 123.126 120.500 -0.002 0.000 2.686 91 R HA 0.562 4.902 4.340 0.000 0.000 0.286 91 R C -1.068 175.216 176.300 -0.027 0.000 0.969 91 R CA -0.960 55.132 56.100 -0.013 0.000 0.898 91 R CB 2.402 32.695 30.300 -0.011 0.000 1.183 91 R HN 0.705 nan 8.270 nan 0.000 0.456 92 R N 1.258 121.738 120.500 -0.033 0.000 2.594 92 R HA 0.096 4.436 4.340 0.000 0.000 0.272 92 R C -0.402 175.874 176.300 -0.039 0.000 1.074 92 R CA -0.561 55.513 56.100 -0.044 0.000 1.105 92 R CB 0.384 30.656 30.300 -0.048 0.000 1.008 92 R HN 0.460 nan 8.270 nan 0.000 0.472 93 D N 1.909 122.282 120.400 -0.044 0.000 2.378 93 D HA 0.000 4.640 4.640 0.000 0.000 0.238 93 D C 0.976 177.256 176.300 -0.034 0.000 1.180 93 D CA 0.131 54.109 54.000 -0.037 0.000 0.895 93 D CB 0.606 41.382 40.800 -0.040 0.000 1.192 93 D HN 0.346 nan 8.370 nan 0.000 0.438 94 K N -0.754 119.630 120.400 -0.028 0.000 8.476 94 K HA -0.293 4.027 4.320 0.000 0.000 0.488 94 K C 1.598 178.183 176.600 -0.025 0.000 0.381 94 K CA 2.422 58.694 56.287 -0.026 0.000 1.931 94 K CB -1.668 30.816 32.500 -0.027 0.000 0.770 94 K HN 0.494 nan 8.250 nan 0.000 0.953 95 T N -0.877 113.660 114.554 -0.029 0.000 3.014 95 T HA 0.104 4.454 4.350 0.000 0.000 0.263 95 T C 0.510 175.195 174.700 -0.026 0.000 1.078 95 T CA 1.095 63.178 62.100 -0.028 0.000 1.135 95 T CB 0.001 68.850 68.868 -0.032 0.000 0.895 95 T HN 0.263 nan 8.240 nan 0.000 0.480 96 L N 0.285 121.492 121.223 -0.026 0.000 4.496 96 L HA -0.138 4.202 4.340 0.000 0.000 0.419 96 L C 0.157 177.014 176.870 -0.022 0.000 1.139 96 L CA 0.749 55.576 54.840 -0.022 0.000 0.975 96 L CB -1.662 40.386 42.059 -0.018 0.000 2.099 96 L HN 0.296 nan 8.230 nan 0.000 0.818 97 K N 0.261 120.645 120.400 -0.026 0.000 2.295 97 K HA 0.414 4.735 4.320 0.000 0.000 0.270 97 K C 0.659 177.245 176.600 -0.022 0.000 1.011 97 K CA -0.504 55.767 56.287 -0.027 0.000 0.953 97 K CB 0.783 33.263 32.500 -0.032 0.000 0.956 97 K HN 0.160 nan 8.250 nan 0.000 0.477 98 I N 1.997 122.556 120.570 -0.019 0.000 2.496 98 I HA -0.059 4.111 4.170 0.000 0.000 0.285 98 I C 1.254 177.368 176.117 -0.005 0.000 1.080 98 I CA -0.212 61.084 61.300 -0.006 0.000 1.404 98 I CB 0.409 38.410 38.000 0.000 0.000 1.403 98 I HN 0.708 nan 8.210 nan 0.000 0.539 99 C N 3.510 122.815 119.300 0.008 0.000 3.385 99 C HA 0.817 5.277 4.460 0.000 0.000 0.288 99 C C 0.421 175.446 174.990 0.059 0.000 1.429 99 C CA -0.415 58.612 59.018 0.014 0.000 1.778 99 C CB -1.077 26.656 27.740 -0.011 0.000 2.503 99 C HN 0.810 nan 8.230 nan 0.000 0.646 100 A N 1.453 124.324 122.820 0.084 0.000 2.547 100 A HA 0.656 4.976 4.320 0.000 0.000 0.300 100 A C -1.404 176.242 177.584 0.103 0.000 1.061 100 A CA 0.017 52.148 52.037 0.156 0.000 0.808 100 A CB 0.344 19.468 19.000 0.207 0.000 1.304 100 A HN 0.456 nan 8.150 nan 0.000 0.393 101 N N 1.584 120.365 118.700 0.134 0.000 2.875 101 N HA 0.519 5.259 4.740 0.000 0.000 0.253 101 N C -1.214 174.351 175.510 0.092 0.000 1.296 101 N CA -0.200 52.875 53.050 0.042 0.000 0.816 101 N CB 0.541 39.077 38.487 0.082 0.000 1.504 101 N HN 1.021 nan 8.380 nan 0.000 0.582 102 H N -0.081 119.038 119.070 0.082 0.000 3.037 102 H HA 0.489 5.045 4.556 0.000 0.000 0.355 102 H C -1.350 174.003 175.328 0.042 0.000 1.263 102 H CA -0.796 55.279 56.048 0.044 0.000 1.129 102 H CB 0.219 30.089 29.762 0.181 0.000 1.861 102 H HN 0.090 nan 8.280 nan 0.000 0.546 103 Y N 0.540 120.990 120.300 0.250 0.000 2.326 103 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 103 Y C 0.657 176.683 175.900 0.210 0.000 1.240 103 Y CA -0.564 57.627 58.100 0.151 0.000 1.365 103 Y CB 0.671 39.189 38.460 0.096 0.000 1.289 103 Y HN 0.504 nan 8.280 nan 0.000 0.548 104 I N 3.187 123.919 120.570 0.269 0.000 2.291 104 I HA 0.131 4.301 4.170 0.000 0.000 0.290 104 I C 0.229 176.389 176.117 0.072 0.000 1.050 104 I CA -0.429 60.935 61.300 0.107 0.000 1.245 104 I CB 0.325 38.211 38.000 -0.190 0.000 1.405 104 I HN 0.677 nan 8.210 nan 0.000 0.478 105 T N 3.227 117.852 114.554 0.119 0.000 2.847 105 T HA 0.326 4.676 4.350 0.000 0.000 0.279 105 T C -1.861 172.866 174.700 0.045 0.000 0.984 105 T CA -1.665 60.484 62.100 0.082 0.000 0.988 105 T CB 1.345 70.291 68.868 0.130 0.000 1.040 105 T HN 0.231 nan 8.240 nan 0.000 0.528 106 P HA 0.012 nan 4.420 nan 0.000 0.215 106 P C 0.702 178.026 177.300 0.039 0.000 1.157 106 P CA 0.747 63.857 63.100 0.016 0.000 0.868 106 P CB -0.025 31.683 31.700 0.012 0.000 0.788 107 M N -0.316 119.325 119.600 0.068 0.000 3.690 107 M HA 0.255 4.735 4.480 0.000 0.000 0.209 107 M C -0.332 176.031 176.300 0.105 0.000 1.403 107 M CA 0.346 55.696 55.300 0.083 0.000 1.621 107 M CB -1.050 31.612 32.600 0.103 0.000 1.056 107 M HN -0.157 nan 8.290 nan 0.000 0.593 108 M N 1.895 121.563 119.600 0.113 0.000 2.277 108 M HA 0.377 4.857 4.480 0.000 0.000 0.282 108 M C -1.055 175.358 176.300 0.189 0.000 1.074 108 M CA -0.316 55.090 55.300 0.176 0.000 0.954 108 M CB 1.470 34.214 32.600 0.241 0.000 1.672 108 M HN 0.394 nan 8.290 nan 0.000 0.471 109 E N 4.856 125.130 120.200 0.124 0.000 2.646 109 E HA 0.564 4.914 4.350 0.000 0.000 0.181 109 E C -1.159 175.326 176.600 -0.192 0.000 0.715 109 E CA -0.463 55.938 56.400 0.001 0.000 1.031 109 E CB 0.974 30.664 29.700 -0.015 0.000 1.878 109 E HN 0.748 nan 8.360 nan 0.000 0.370 110 L N 0.623 121.707 121.223 -0.232 0.000 2.685 110 L HA 0.332 4.672 4.340 0.000 0.000 0.297 110 L C -0.599 176.247 176.870 -0.040 0.000 1.367 110 L CA -0.538 54.148 54.840 -0.258 0.000 0.703 110 L CB 0.687 42.280 42.059 -0.776 0.000 1.039 110 L HN 0.229 nan 8.230 nan 0.000 0.529 111 K N 1.353 121.801 120.400 0.080 0.000 2.504 111 K HA 0.062 4.382 4.320 0.000 0.000 0.278 111 K C -2.272 174.501 176.600 0.289 0.000 1.025 111 K CA -1.227 55.144 56.287 0.139 0.000 1.093 111 K CB -0.119 32.451 32.500 0.116 0.000 0.873 111 K HN -0.027 nan 8.250 nan 0.000 0.483 112 P HA -0.074 nan 4.420 nan 0.000 0.270 112 P C -0.786 176.624 177.300 0.185 0.000 1.227 112 P CA -0.164 63.161 63.100 0.374 0.000 0.788 112 P CB 0.449 32.338 31.700 0.315 0.000 0.926 113 N N 0.818 119.566 118.700 0.080 0.000 2.546 113 N HA 0.431 5.172 4.740 0.000 0.000 0.238 113 N C 0.537 176.044 175.510 -0.004 0.000 0.984 113 N CA 0.127 53.187 53.050 0.018 0.000 0.935 113 N CB -0.031 38.397 38.487 -0.098 0.000 1.122 113 N HN 0.502 nan 8.380 nan 0.000 0.510 114 A N 2.830 125.670 122.820 0.033 0.000 5.228 114 A HA -0.300 4.020 4.320 0.000 0.000 0.354 114 A C 1.373 178.958 177.584 0.002 0.000 1.628 114 A CA 1.884 53.936 52.037 0.024 0.000 0.701 114 A CB -2.036 16.980 19.000 0.027 0.000 1.503 114 A HN 0.807 nan 8.150 nan 0.000 0.412 115 G N -2.246 106.542 108.800 -0.019 0.000 2.935 115 G HA2 0.490 4.450 3.960 0.000 0.000 0.157 115 G HA3 0.490 4.450 3.960 0.000 0.000 0.157 115 G C 0.859 175.722 174.900 -0.061 0.000 1.712 115 G CA 1.684 46.765 45.100 -0.030 0.000 1.071 115 G HN 2.678 nan 8.290 nan 0.000 0.539 116 S N -1.354 114.298 115.700 -0.079 0.000 3.667 116 S HA -0.184 4.286 4.470 0.000 0.000 0.749 116 S C 0.240 174.763 174.600 -0.128 0.000 1.786 116 S CA 1.451 59.581 58.200 -0.117 0.000 1.763 116 S CB -0.479 62.618 63.200 -0.171 0.000 0.356 116 S HN 1.260 nan 8.310 nan 0.000 0.963 117 D N 0.052 120.351 120.400 -0.167 0.000 2.523 117 D HA 0.181 4.821 4.640 0.000 0.000 0.269 117 D C 0.603 176.729 176.300 -0.291 0.000 1.374 117 D CA -0.271 53.618 54.000 -0.185 0.000 0.820 117 D CB -0.148 40.602 40.800 -0.082 0.000 1.211 117 D HN 0.507 nan 8.370 nan 0.000 0.502 118 R N 0.613 120.924 120.500 -0.316 0.000 2.572 118 R HA 0.570 4.911 4.340 0.000 0.000 0.370 118 R C 0.123 176.184 176.300 -0.398 0.000 1.005 118 R CA -0.066 55.866 56.100 -0.281 0.000 1.146 118 R CB 1.653 31.904 30.300 -0.080 0.000 1.390 118 R HN 0.122 nan 8.270 nan 0.000 0.553 119 A N 0.421 122.869 122.820 -0.619 0.000 2.371 119 A HA 0.741 5.061 4.320 0.000 0.000 0.311 119 A C -1.577 175.688 177.584 -0.532 0.000 1.068 119 A CA -0.635 51.101 52.037 -0.501 0.000 0.744 119 A CB 0.828 19.622 19.000 -0.343 0.000 1.239 119 A HN 0.312 nan 8.150 nan 0.000 0.435 120 W N 0.904 122.300 121.300 0.160 0.000 2.781 120 W HA 0.610 5.270 4.660 0.000 0.000 0.345 120 W C -0.350 176.333 176.519 0.274 0.000 1.085 120 W CA -1.122 56.343 57.345 0.201 0.000 1.198 120 W CB 2.340 31.952 29.460 0.254 0.000 1.423 120 W HN 0.772 nan 8.180 nan 0.000 0.532 121 V N 0.459 120.707 119.914 0.556 0.000 2.760 121 V HA 0.851 4.971 4.120 0.000 0.000 0.309 121 V C -1.278 175.135 176.094 0.532 0.000 1.077 121 V CA -0.888 61.677 62.300 0.442 0.000 0.910 121 V CB 1.034 33.007 31.823 0.250 0.000 1.008 121 V HN 0.894 nan 8.190 nan 0.000 0.424 122 W N 2.780 124.154 121.300 0.124 0.000 3.018 122 W HA 0.705 5.365 4.660 0.000 0.000 0.382 122 W C -1.316 175.231 176.519 0.048 0.000 1.161 122 W CA -0.766 56.616 57.345 0.062 0.000 1.144 122 W CB 1.424 30.902 29.460 0.030 0.000 1.499 122 W HN 0.854 nan 8.180 nan 0.000 0.596 123 N N -0.511 118.281 118.700 0.152 0.000 2.328 123 N HA 0.757 5.497 4.740 0.000 0.000 0.299 123 N C -1.647 173.819 175.510 -0.073 0.000 1.179 123 N CA -0.503 52.505 53.050 -0.069 0.000 0.793 123 N CB 2.275 40.731 38.487 -0.051 0.000 1.366 123 N HN 0.513 nan 8.380 nan 0.000 0.493 124 T N 0.740 115.154 114.554 -0.233 0.000 3.032 124 T HA 0.232 4.582 4.350 0.000 0.000 0.312 124 T C -0.153 174.418 174.700 -0.215 0.000 1.078 124 T CA -0.562 61.375 62.100 -0.271 0.000 1.028 124 T CB 1.142 69.758 68.868 -0.420 0.000 1.091 124 T HN 0.504 nan 8.240 nan 0.000 0.457 125 H N 0.940 120.039 119.070 0.048 0.000 2.551 125 H HA 0.478 5.034 4.556 0.000 0.000 0.266 125 H C 0.849 176.217 175.328 0.066 0.000 0.977 125 H CA 0.245 56.325 56.048 0.053 0.000 1.163 125 H CB 0.440 30.241 29.762 0.064 0.000 1.381 125 H HN 0.673 nan 8.280 nan 0.000 0.581 126 A N 1.308 124.221 122.820 0.156 0.000 2.686 126 A HA 0.203 4.523 4.320 0.000 0.000 0.299 126 A C -1.272 176.428 177.584 0.192 0.000 1.151 126 A CA -0.743 51.395 52.037 0.168 0.000 0.851 126 A CB 0.616 19.721 19.000 0.176 0.000 1.448 126 A HN 0.094 nan 8.150 nan 0.000 0.404 127 D N 0.362 120.870 120.400 0.181 0.000 2.283 127 D HA 0.566 5.206 4.640 0.000 0.000 0.248 127 D C -0.254 176.240 176.300 0.324 0.000 1.072 127 D CA 0.090 54.247 54.000 0.262 0.000 0.929 127 D CB 0.586 41.505 40.800 0.198 0.000 1.182 127 D HN 0.260 nan 8.370 nan 0.000 0.433 128 F N 2.172 122.179 119.950 0.094 0.000 2.814 128 F HA 0.436 4.963 4.527 0.000 0.000 0.326 128 F C 1.286 177.107 175.800 0.035 0.000 1.159 128 F CA -0.332 57.697 58.000 0.047 0.000 1.234 128 F CB 0.026 39.036 39.000 0.015 0.000 1.016 128 F HN 0.482 nan 8.300 nan 0.000 0.510 129 A N -0.590 122.267 122.820 0.061 0.000 1.972 129 A HA -0.144 4.176 4.320 0.000 0.000 0.219 129 A C 1.607 179.120 177.584 -0.119 0.000 1.169 129 A CA 1.999 54.033 52.037 -0.006 0.000 0.635 129 A CB -0.301 18.720 19.000 0.035 0.000 0.810 129 A HN 0.322 nan 8.150 nan 0.000 0.446 130 D N -0.331 119.960 120.400 -0.182 0.000 2.388 130 D HA 0.171 4.811 4.640 0.000 0.000 0.221 130 D C -0.357 175.698 176.300 -0.408 0.000 1.133 130 D CA 0.088 53.958 54.000 -0.217 0.000 0.831 130 D CB -0.118 40.604 40.800 -0.131 0.000 0.962 130 D HN 0.568 nan 8.370 nan 0.000 0.502 131 E N -0.095 119.619 120.200 -0.810 0.000 2.539 131 E HA -0.223 4.127 4.350 0.000 0.000 0.253 131 E C -0.262 175.677 176.600 -1.101 0.000 1.145 131 E CA 0.276 55.775 56.400 -1.502 0.000 0.738 131 E CB -1.852 27.473 29.700 -0.625 0.000 1.308 131 E HN 0.248 nan 8.360 nan 0.000 0.409 132 C N 0.118 118.983 119.300 -0.725 0.000 2.607 132 C HA 0.393 4.853 4.460 0.000 0.000 0.350 132 C C -2.663 172.408 174.990 0.136 0.000 1.101 132 C CA -2.000 56.951 59.018 -0.111 0.000 1.282 132 C CB 1.114 28.804 27.740 -0.084 0.000 1.825 132 C HN -0.030 nan 8.230 nan 0.000 0.460 133 P HA 0.214 nan 4.420 nan 0.000 0.261 133 P C -1.070 176.333 177.300 0.172 0.000 1.203 133 P CA 0.730 64.012 63.100 0.305 0.000 0.767 133 P CB 0.021 31.856 31.700 0.225 0.000 0.785 134 K N 4.812 125.308 120.400 0.161 0.000 2.535 134 K HA 0.389 4.709 4.320 0.000 0.000 0.250 134 K C -2.851 173.803 176.600 0.091 0.000 0.948 134 K CA -2.214 54.134 56.287 0.102 0.000 0.796 134 K CB 2.154 34.695 32.500 0.069 0.000 1.216 134 K HN 0.136 nan 8.250 nan 0.000 0.432 135 P HA 0.091 nan 4.420 nan 0.000 0.269 135 P C -0.992 176.322 177.300 0.023 0.000 1.209 135 P CA 0.079 63.218 63.100 0.065 0.000 0.776 135 P CB 0.606 32.352 31.700 0.077 0.000 0.876 136 E N 1.104 121.288 120.200 -0.028 0.000 2.372 136 E HA 0.529 4.879 4.350 0.000 0.000 0.279 136 E C -1.853 174.669 176.600 -0.130 0.000 0.946 136 E CA -0.605 55.760 56.400 -0.058 0.000 0.769 136 E CB 1.159 30.825 29.700 -0.056 0.000 1.230 136 E HN 0.196 nan 8.360 nan 0.000 0.442 137 L N 5.236 126.399 121.223 -0.100 0.000 2.384 137 L HA 0.475 4.815 4.340 0.000 0.000 0.261 137 L C -1.004 175.828 176.870 -0.062 0.000 1.024 137 L CA -0.358 54.399 54.840 -0.138 0.000 0.899 137 L CB 0.143 42.112 42.059 -0.150 0.000 1.243 137 L HN 0.507 nan 8.230 nan 0.000 0.449 138 L N 3.325 124.325 121.223 -0.372 0.000 2.567 138 L HA 0.862 5.202 4.340 0.000 0.000 0.238 138 L C 0.157 176.847 176.870 -0.299 0.000 1.168 138 L CA -0.745 53.844 54.840 -0.418 0.000 0.817 138 L CB 0.853 42.278 42.059 -1.055 0.000 1.409 138 L HN 0.603 nan 8.230 nan 0.000 0.502 139 A N 1.072 123.732 122.820 -0.268 0.000 2.547 139 A HA 0.560 4.880 4.320 0.000 0.000 0.300 139 A C -1.433 176.196 177.584 0.075 0.000 1.061 139 A CA -0.324 51.634 52.037 -0.132 0.000 0.808 139 A CB 0.972 19.553 19.000 -0.699 0.000 1.304 139 A HN 0.615 nan 8.150 nan 0.000 0.393 140 I N 2.273 123.003 120.570 0.266 0.000 2.509 140 I HA 0.733 4.903 4.170 0.000 0.000 0.293 140 I C -0.228 175.817 176.117 -0.120 0.000 1.020 140 I CA -0.817 60.541 61.300 0.097 0.000 1.088 140 I CB 1.416 39.472 38.000 0.094 0.000 1.267 140 I HN 0.854 nan 8.210 nan 0.000 0.430 141 R N 6.054 126.409 120.500 -0.241 0.000 2.732 141 R HA 0.618 4.958 4.340 0.000 0.000 0.278 141 R C -1.972 174.045 176.300 -0.471 0.000 0.976 141 R CA -0.338 55.613 56.100 -0.249 0.000 0.963 141 R CB 1.491 31.730 30.300 -0.102 0.000 1.150 141 R HN 0.532 nan 8.270 nan 0.000 0.478 142 F N 1.833 121.727 119.950 -0.093 0.000 2.618 142 F HA 0.295 4.822 4.527 0.000 0.000 0.332 142 F C 0.935 176.711 175.800 -0.039 0.000 1.061 142 F CA -0.969 57.003 58.000 -0.046 0.000 0.974 142 F CB 1.061 40.053 39.000 -0.012 0.000 1.310 142 F HN 0.414 nan 8.300 nan 0.000 0.491 143 L N 1.287 122.627 121.223 0.195 0.000 1.994 143 L HA 0.016 4.356 4.340 0.000 0.000 0.208 143 L C 0.326 177.244 176.870 0.080 0.000 1.071 143 L CA 1.966 56.864 54.840 0.098 0.000 0.745 143 L CB -0.570 41.540 42.059 0.085 0.000 0.892 143 L HN 0.460 nan 8.230 nan 0.000 0.431 144 N N -1.246 117.513 118.700 0.098 0.000 2.404 144 N HA 0.369 5.109 4.740 0.000 0.000 0.297 144 N C 0.554 176.090 175.510 0.043 0.000 1.163 144 N CA 0.300 53.384 53.050 0.055 0.000 0.864 144 N CB 1.558 40.074 38.487 0.048 0.000 1.247 144 N HN 0.165 nan 8.380 nan 0.000 0.510 145 A N 0.462 123.288 122.820 0.011 0.000 2.168 145 A HA -0.135 4.185 4.320 0.000 0.000 0.215 145 A C 1.592 179.189 177.584 0.022 0.000 1.152 145 A CA 1.212 53.242 52.037 -0.011 0.000 0.716 145 A CB -0.405 18.582 19.000 -0.020 0.000 0.794 145 A HN 0.797 nan 8.150 nan 0.000 0.465 146 E N 0.011 120.227 120.200 0.028 0.000 2.216 146 E HA -0.081 4.270 4.350 0.000 0.000 0.192 146 E C 1.476 178.091 176.600 0.027 0.000 0.988 146 E CA 1.155 57.576 56.400 0.034 0.000 0.834 146 E CB -0.347 29.373 29.700 0.032 0.000 0.772 146 E HN 0.490 nan 8.360 nan 0.000 0.479 147 N N 0.948 119.655 118.700 0.012 0.000 2.250 147 N HA -0.006 4.734 4.740 0.000 0.000 0.181 147 N C 1.821 177.183 175.510 -0.246 0.000 1.017 147 N CA 1.286 54.309 53.050 -0.045 0.000 0.866 147 N CB -0.185 38.317 38.487 0.025 0.000 0.985 147 N HN 0.341 nan 8.380 nan 0.000 0.429 148 A N 1.512 124.224 122.820 -0.180 0.000 1.978 148 A HA -0.168 4.152 4.320 0.000 0.000 0.220 148 A C 2.176 179.980 177.584 0.367 0.000 1.170 148 A CA 1.238 53.244 52.037 -0.052 0.000 0.636 148 A CB -0.239 18.689 19.000 -0.120 0.000 0.810 148 A HN 0.191 nan 8.150 nan 0.000 0.448 149 Q N -0.028 119.892 119.800 0.200 0.000 2.083 149 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 149 Q C 1.949 177.933 176.000 -0.027 0.000 0.969 149 Q CA 1.585 57.473 55.803 0.142 0.000 0.838 149 Q CB -0.391 28.404 28.738 0.095 0.000 0.900 149 Q HN 0.762 nan 8.270 nan 0.000 0.436 150 K N 0.018 120.393 120.400 -0.042 0.000 2.103 150 K HA -0.146 4.174 4.320 0.000 0.000 0.207 150 K C 1.956 178.339 176.600 -0.361 0.000 1.048 150 K CA 1.325 57.555 56.287 -0.095 0.000 0.930 150 K CB -0.289 32.247 32.500 0.059 0.000 0.716 150 K HN 0.103 nan 8.250 nan 0.000 0.444 151 F N 2.482 122.118 119.950 -0.522 0.000 2.149 151 F HA -0.076 4.451 4.527 0.000 0.000 0.294 151 F C 2.277 177.800 175.800 -0.462 0.000 1.095 151 F CA 1.242 58.758 58.000 -0.807 0.000 1.276 151 F CB -0.112 38.616 39.000 -0.454 0.000 1.023 151 F HN -0.197 nan 8.300 nan 0.000 0.480 152 K N -0.293 119.817 120.400 -0.484 0.000 2.009 152 K HA -0.228 4.092 4.320 0.000 0.000 0.210 152 K C 2.287 178.562 176.600 -0.542 0.000 1.049 152 K CA 2.032 57.891 56.287 -0.714 0.000 0.929 152 K CB -0.865 31.226 32.500 -0.682 0.000 0.714 152 K HN 0.379 nan 8.250 nan 0.000 0.440 153 T N 0.444 114.770 114.554 -0.379 0.000 2.652 153 T HA -0.162 4.189 4.350 0.000 0.000 0.267 153 T C 1.880 176.393 174.700 -0.311 0.000 1.039 153 T CA 1.986 63.915 62.100 -0.284 0.000 1.153 153 T CB -0.138 68.613 68.868 -0.195 0.000 0.863 153 T HN 0.193 nan 8.240 nan 0.000 0.428 154 K N 0.015 120.168 120.400 -0.413 0.000 2.063 154 K HA 0.011 4.331 4.320 0.000 0.000 0.208 154 K C 1.864 178.233 176.600 -0.385 0.000 1.048 154 K CA 1.453 57.499 56.287 -0.400 0.000 0.928 154 K CB -0.870 31.271 32.500 -0.599 0.000 0.713 154 K HN 0.499 nan 8.250 nan 0.000 0.442 155 F N 1.214 120.745 119.950 -0.699 0.000 2.102 155 F HA -0.212 4.315 4.527 0.000 0.000 0.298 155 F C 1.999 177.540 175.800 -0.432 0.000 1.105 155 F CA 1.582 59.194 58.000 -0.646 0.000 1.239 155 F CB -0.087 38.305 39.000 -1.013 0.000 0.991 155 F HN 0.064 nan 8.300 nan 0.000 0.474 156 E N 0.625 120.731 120.200 -0.156 0.000 2.033 156 E HA -0.283 4.067 4.350 0.000 0.000 0.199 156 E C 2.140 178.638 176.600 -0.169 0.000 1.011 156 E CA 2.117 58.434 56.400 -0.139 0.000 0.815 156 E CB -0.503 29.094 29.700 -0.172 0.000 0.755 156 E HN 0.718 nan 8.360 nan 0.000 0.451 157 E N -0.483 119.608 120.200 -0.181 0.000 2.110 157 E HA -0.199 4.151 4.350 0.000 0.000 0.193 157 E C 2.219 178.719 176.600 -0.167 0.000 0.988 157 E CA 1.471 57.781 56.400 -0.151 0.000 0.804 157 E CB -0.601 29.020 29.700 -0.132 0.000 0.745 157 E HN 0.242 nan 8.360 nan 0.000 0.458 158 C N 1.439 120.602 119.300 -0.229 0.000 2.429 158 C HA -0.042 4.418 4.460 0.000 0.000 0.277 158 C C 2.715 177.554 174.990 -0.252 0.000 1.262 158 C CA 0.848 59.721 59.018 -0.241 0.000 1.733 158 C CB -1.073 26.468 27.740 -0.332 0.000 2.010 158 C HN 0.449 nan 8.230 nan 0.000 0.483 159 R N 1.740 122.046 120.500 -0.322 0.000 2.148 159 R HA -0.118 4.222 4.340 0.000 0.000 0.227 159 R C 2.066 178.283 176.300 -0.137 0.000 1.103 159 R CA 1.569 57.521 56.100 -0.247 0.000 0.983 159 R CB -0.419 29.748 30.300 -0.222 0.000 0.874 159 R HN 0.605 nan 8.270 nan 0.000 0.451 160 K N 0.693 121.017 120.400 -0.127 0.000 2.007 160 K HA -0.145 4.175 4.320 0.000 0.000 0.206 160 K C 1.989 178.542 176.600 -0.079 0.000 1.047 160 K CA 1.462 57.695 56.287 -0.089 0.000 0.937 160 K CB -0.172 32.277 32.500 -0.085 0.000 0.718 160 K HN 0.152 nan 8.250 nan 0.000 0.438 161 E N 0.640 120.787 120.200 -0.088 0.000 2.097 161 E HA -0.229 4.121 4.350 0.000 0.000 0.196 161 E C 1.948 178.508 176.600 -0.068 0.000 1.000 161 E CA 1.719 58.075 56.400 -0.072 0.000 0.804 161 E CB -0.107 29.549 29.700 -0.074 0.000 0.740 161 E HN 0.391 nan 8.360 nan 0.000 0.454 162 I N 0.620 121.142 120.570 -0.081 0.000 2.226 162 I HA -0.240 3.930 4.170 0.000 0.000 0.245 162 I C 2.664 178.747 176.117 -0.057 0.000 1.100 162 I CA 1.231 62.488 61.300 -0.072 0.000 1.374 162 I CB -0.372 37.578 38.000 -0.084 0.000 1.057 162 I HN 0.241 nan 8.210 nan 0.000 0.413 163 E N 1.287 121.455 120.200 -0.054 0.000 2.051 163 E HA -0.253 4.097 4.350 0.000 0.000 0.192 163 E C 2.040 178.618 176.600 -0.036 0.000 0.991 163 E CA 1.389 57.766 56.400 -0.038 0.000 0.799 163 E CB 0.038 29.718 29.700 -0.034 0.000 0.748 163 E HN 0.448 nan 8.360 nan 0.000 0.449 164 E N 0.534 120.710 120.200 -0.040 0.000 2.086 164 E HA -0.284 4.066 4.350 0.000 0.000 0.200 164 E C 2.156 178.735 176.600 -0.035 0.000 1.012 164 E CA 1.074 57.452 56.400 -0.036 0.000 0.812 164 E CB -0.208 29.469 29.700 -0.038 0.000 0.743 164 E HN 0.173 nan 8.360 nan 0.000 0.453 165 R N 1.360 121.836 120.500 -0.040 0.000 2.446 165 R HA -0.186 4.154 4.340 0.000 0.000 0.206 165 R C 0.578 176.856 176.300 -0.036 0.000 1.011 165 R CA 1.926 58.002 56.100 -0.040 0.000 0.780 165 R CB -0.746 29.525 30.300 -0.048 0.000 0.782 165 R HN 0.187 nan 8.270 nan 0.000 0.428 166 E N 3.028 123.206 120.200 -0.037 0.000 2.585 166 E HA -0.062 4.288 4.350 0.000 0.000 0.252 166 E C -0.298 176.287 176.600 -0.025 0.000 0.981 166 E CA 0.253 56.634 56.400 -0.031 0.000 0.943 166 E CB 0.257 29.938 29.700 -0.030 0.000 0.923 166 E HN 0.193 nan 8.360 nan 0.000 0.486 167 K N 0.000 120.386 120.400 -0.023 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 167 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543