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_E 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 0.000 175.561 175.510 0.084 0.000 1.280 22 N CA 0.000 53.086 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 0.566 119.636 119.070 -0.000 0.000 2.389 23 H HA 0.105 4.661 4.556 0.000 0.000 0.299 23 H C -0.652 174.679 175.328 0.006 0.000 1.081 23 H CA 2.215 58.264 56.048 0.001 0.000 1.345 23 H CB 0.222 29.981 29.762 -0.006 0.000 1.393 23 H HN 0.566 nan 8.280 nan 0.000 0.520 24 D N -0.726 119.670 120.400 -0.006 0.000 2.329 24 D HA 0.154 4.794 4.640 0.000 0.000 0.217 24 D C -2.846 173.446 176.300 -0.015 0.000 1.317 24 D CA -0.918 53.053 54.000 -0.047 0.000 0.928 24 D CB 0.323 41.059 40.800 -0.108 0.000 1.544 24 D HN 0.038 nan 8.370 nan 0.000 0.499 25 P HA 0.223 nan 4.420 nan 0.000 0.266 25 P C -0.911 176.242 177.300 -0.246 0.000 1.195 25 P CA -0.031 62.998 63.100 -0.120 0.000 0.768 25 P CB 0.642 32.388 31.700 0.077 0.000 0.838 26 Q N 1.843 121.329 119.800 -0.524 0.000 2.316 26 Q HA 0.659 4.999 4.340 0.000 0.000 0.264 26 Q C -1.341 174.218 176.000 -0.735 0.000 0.987 26 Q CA -0.105 55.459 55.803 -0.398 0.000 0.852 26 Q CB 0.625 29.239 28.738 -0.206 0.000 1.287 26 Q HN 0.282 nan 8.270 nan 0.000 0.448 27 F N -0.041 119.908 119.950 -0.002 0.000 2.613 27 F HA 0.386 4.913 4.527 0.000 0.000 0.314 27 F C -0.215 175.583 175.800 -0.002 0.000 1.075 27 F CA -1.150 56.849 58.000 -0.002 0.000 0.945 27 F CB 1.430 40.427 39.000 -0.004 0.000 1.310 27 F HN 0.435 nan 8.300 nan 0.000 0.467 28 E N 1.107 121.422 120.200 0.192 0.000 2.227 28 E HA 0.536 4.886 4.350 0.000 0.000 0.282 28 E C -2.714 173.945 176.600 0.097 0.000 1.015 28 E CA -1.918 54.545 56.400 0.105 0.000 0.823 28 E CB 0.499 30.240 29.700 0.069 0.000 1.081 28 E HN 0.219 nan 8.360 nan 0.000 0.396 29 P HA 0.008 nan 4.420 nan 0.000 0.266 29 P C -0.054 177.263 177.300 0.027 0.000 1.193 29 P CA 0.023 63.148 63.100 0.041 0.000 0.770 29 P CB 0.623 32.341 31.700 0.030 0.000 0.836 30 I N 0.692 121.269 120.570 0.011 0.000 3.228 30 I HA 0.009 4.179 4.170 0.000 0.000 0.279 30 I C 0.650 176.768 176.117 0.002 0.000 1.221 30 I CA 0.460 61.762 61.300 0.004 0.000 1.458 30 I CB 0.229 38.223 38.000 -0.010 0.000 1.105 30 I HN 0.159 nan 8.210 nan 0.000 0.445 31 V N -3.325 116.589 119.914 0.001 0.000 3.159 31 V HA 0.542 4.662 4.120 0.000 0.000 0.308 31 V C -0.599 175.497 176.094 0.003 0.000 1.190 31 V CA -0.795 61.505 62.300 0.000 0.000 1.037 31 V CB 1.849 33.669 31.823 -0.004 0.000 1.060 31 V HN -0.061 nan 8.190 nan 0.000 0.437 32 S N 1.530 117.231 115.700 0.002 0.000 2.640 32 S HA 0.781 5.251 4.470 0.000 0.000 0.320 32 S C -1.015 173.586 174.600 0.002 0.000 1.097 32 S CA -0.535 57.667 58.200 0.003 0.000 1.092 32 S CB 0.207 63.410 63.200 0.005 0.000 0.988 32 S HN 0.707 nan 8.310 nan 0.000 0.470 33 L N 5.386 126.609 121.223 0.001 0.000 2.333 33 L HA 0.535 4.875 4.340 0.000 0.000 0.280 33 L C -2.021 174.850 176.870 0.001 0.000 1.004 33 L CA -1.897 52.943 54.840 -0.000 0.000 0.820 33 L CB 1.335 43.393 42.059 -0.002 0.000 1.247 33 L HN 0.483 nan 8.230 nan 0.000 0.416 34 P HA 0.095 nan 4.420 nan 0.000 0.269 34 P C -0.479 176.822 177.300 0.001 0.000 1.215 34 P CA -0.473 62.628 63.100 0.002 0.000 0.780 34 P CB 0.555 32.256 31.700 0.002 0.000 0.898 35 E N 1.449 121.650 120.200 0.002 0.000 2.413 35 E HA 0.034 4.384 4.350 0.000 0.000 0.263 35 E C -0.531 176.070 176.600 0.001 0.000 1.015 35 E CA 0.422 56.823 56.400 0.001 0.000 0.916 35 E CB 0.315 30.016 29.700 0.002 0.000 0.947 35 E HN 0.332 nan 8.360 nan 0.000 0.440 36 Q N 2.408 122.209 119.800 0.001 0.000 2.416 36 Q HA 0.304 4.644 4.340 0.000 0.000 0.281 36 Q C -1.294 174.707 176.000 0.001 0.000 1.067 36 Q CA -0.691 55.112 55.803 0.001 0.000 0.809 36 Q CB 1.396 30.135 28.738 0.001 0.000 1.418 36 Q HN 0.591 nan 8.270 nan 0.000 0.411 37 E N 3.566 123.767 120.200 0.003 0.000 2.102 37 E HA 0.308 4.658 4.350 0.000 0.000 0.263 37 E C -0.568 176.034 176.600 0.004 0.000 0.894 37 E CA -0.396 56.006 56.400 0.003 0.000 0.746 37 E CB 1.066 30.768 29.700 0.004 0.000 1.129 37 E HN 0.505 nan 8.360 nan 0.000 0.416 38 I N -0.125 120.447 120.570 0.003 0.000 2.428 38 I HA 0.393 4.563 4.170 0.000 0.000 0.296 38 I C -0.183 175.936 176.117 0.004 0.000 0.985 38 I CA -0.857 60.445 61.300 0.003 0.000 1.260 38 I CB 0.956 38.956 38.000 0.001 0.000 1.389 38 I HN 0.027 nan 8.210 nan 0.000 0.484 39 K N 4.069 124.472 120.400 0.006 0.000 2.118 39 K HA 0.298 4.618 4.320 0.000 0.000 0.267 39 K C 0.580 177.183 176.600 0.005 0.000 0.991 39 K CA -0.568 55.723 56.287 0.007 0.000 0.916 39 K CB 1.637 34.143 32.500 0.009 0.000 1.041 39 K HN 0.696 nan 8.250 nan 0.000 0.455 40 T N 0.989 115.546 114.554 0.005 0.000 3.043 40 T HA -0.010 4.340 4.350 0.000 0.000 0.263 40 T C 0.366 175.067 174.700 0.002 0.000 1.094 40 T CA -0.026 62.075 62.100 0.003 0.000 1.127 40 T CB -0.096 68.773 68.868 0.002 0.000 0.905 40 T HN 0.432 nan 8.240 nan 0.000 0.490 41 L N 1.005 122.229 121.223 0.001 0.000 3.608 41 L HA -0.150 4.190 4.340 0.000 0.000 0.422 41 L C 0.765 177.624 176.870 -0.018 0.000 1.260 41 L CA 0.861 55.698 54.840 -0.005 0.000 0.889 41 L CB -1.779 40.281 42.059 0.001 0.000 1.821 41 L HN 0.450 nan 8.230 nan 0.000 0.884 42 E N -1.909 118.284 120.200 -0.010 0.000 2.948 42 E HA 0.127 4.477 4.350 0.000 0.000 0.186 42 E C 1.117 177.720 176.600 0.005 0.000 0.951 42 E CA 0.159 56.553 56.400 -0.010 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 0.301 120.507 120.200 0.010 0.000 2.122 43 E HA -0.057 4.293 4.350 0.000 0.000 0.190 43 E C 0.471 177.096 176.600 0.042 0.000 0.977 43 E CA 0.914 57.328 56.400 0.023 0.000 0.820 43 E CB 0.193 29.907 29.700 0.023 0.000 0.770 43 E HN 0.165 nan 8.360 nan 0.000 0.462 44 D N 1.435 121.868 120.400 0.055 0.000 2.344 44 D HA -0.031 4.609 4.640 0.000 0.000 0.242 44 D C 0.656 177.044 176.300 0.147 0.000 1.159 44 D CA 0.105 54.180 54.000 0.125 0.000 0.859 44 D CB -0.487 40.440 40.800 0.211 0.000 0.925 44 D HN 0.418 nan 8.370 nan 0.000 0.510 45 E N 0.431 120.675 120.200 0.072 0.000 4.507 45 E HA -0.184 4.166 4.350 0.000 0.000 0.582 45 E C 0.694 177.345 176.600 0.085 0.000 1.208 45 E CA 0.435 56.871 56.400 0.061 0.000 3.975 45 E CB 0.350 30.073 29.700 0.039 0.000 1.535 45 E HN -0.061 nan 8.360 nan 0.000 0.296 46 E N -0.618 119.619 120.200 0.061 0.000 2.317 46 E HA -0.042 4.308 4.350 0.000 0.000 0.291 46 E C -1.023 175.607 176.600 0.050 0.000 1.067 46 E CA 0.618 57.053 56.400 0.058 0.000 2.215 46 E CB -0.275 29.464 29.700 0.065 0.000 2.290 46 E HN 0.608 nan 8.360 nan 0.000 1.171 47 E N 1.118 121.352 120.200 0.056 0.000 4.670 47 E HA -0.138 4.213 4.350 0.000 0.000 0.176 47 E C 0.352 176.998 176.600 0.077 0.000 1.332 47 E CA 0.546 56.983 56.400 0.062 0.000 1.078 47 E CB -1.355 28.371 29.700 0.042 0.000 1.040 47 E HN 0.296 nan 8.360 nan 0.000 0.376 48 L N 2.309 123.593 121.223 0.103 0.000 2.209 48 L HA 0.271 4.611 4.340 0.000 0.000 0.207 48 L C 1.002 178.012 176.870 0.234 0.000 1.094 48 L CA 0.677 55.591 54.840 0.122 0.000 0.790 48 L CB 0.079 42.188 42.059 0.084 0.000 0.932 48 L HN 0.324 nan 8.230 nan 0.000 0.447 49 F N 0.626 120.611 119.950 0.057 0.000 2.591 49 F HA 0.571 5.098 4.527 0.000 0.000 0.309 49 F C -0.723 175.150 175.800 0.122 0.000 1.098 49 F CA -1.225 56.833 58.000 0.097 0.000 0.937 49 F CB 1.625 40.706 39.000 0.136 0.000 1.250 49 F HN -0.286 nan 8.300 nan 0.000 0.447 50 K N 7.102 127.117 120.400 -0.642 0.000 2.553 50 K HA 0.680 5.000 4.320 0.000 0.000 0.250 50 K C -2.043 174.172 176.600 -0.642 0.000 0.953 50 K CA -0.694 55.314 56.287 -0.464 0.000 0.800 50 K CB 1.886 34.273 32.500 -0.188 0.000 1.243 50 K HN 0.928 nan 8.250 nan 0.000 0.435 51 M N 3.424 122.780 119.600 -0.406 0.000 2.389 51 M HA 0.281 4.761 4.480 0.000 0.000 0.291 51 M C -1.519 174.786 176.300 0.008 0.000 1.128 51 M CA -0.725 54.463 55.300 -0.186 0.000 0.942 51 M CB 1.642 34.131 32.600 -0.186 0.000 1.783 51 M HN 0.733 nan 8.290 nan 0.000 0.501 52 R N 3.371 123.885 120.500 0.022 0.000 2.698 52 R HA 0.746 5.086 4.340 0.000 0.000 0.266 52 R C -1.292 174.986 176.300 -0.038 0.000 1.026 52 R CA 1.190 57.288 56.100 -0.004 0.000 1.102 52 R CB 0.541 30.842 30.300 0.002 0.000 0.978 52 R HN 0.881 nan 8.270 nan 0.000 0.436 53 A N 2.668 125.392 122.820 -0.159 0.000 2.490 53 A HA 0.425 4.745 4.320 0.000 0.000 0.292 53 A C -1.673 175.750 177.584 -0.268 0.000 1.047 53 A CA -0.777 51.044 52.037 -0.359 0.000 0.632 53 A CB 0.819 19.328 19.000 -0.818 0.000 1.323 53 A HN 0.745 nan 8.150 nan 0.000 0.448 54 K N 0.695 120.927 120.400 -0.279 0.000 2.376 54 K HA 0.662 4.983 4.320 0.000 0.000 0.257 54 K C -1.653 174.830 176.600 -0.196 0.000 0.939 54 K CA -0.584 55.569 56.287 -0.224 0.000 0.809 54 K CB 1.370 33.767 32.500 -0.171 0.000 1.121 54 K HN 0.706 nan 8.250 nan 0.000 0.425 55 L N 4.407 125.484 121.223 -0.243 0.000 2.360 55 L HA 0.601 4.942 4.340 0.000 0.000 0.271 55 L C -1.582 175.121 176.870 -0.279 0.000 1.057 55 L CA -0.064 54.709 54.840 -0.111 0.000 0.803 55 L CB 0.813 42.852 42.059 -0.034 0.000 1.207 55 L HN 0.598 nan 8.230 nan 0.000 0.445 56 F N 3.270 123.194 119.950 -0.044 0.000 2.556 56 F HA 0.596 5.123 4.527 0.000 0.000 0.314 56 F C 0.142 176.084 175.800 0.236 0.000 1.106 56 F CA -0.756 57.284 58.000 0.067 0.000 0.911 56 F CB 1.481 40.466 39.000 -0.025 0.000 1.190 56 F HN 0.301 nan 8.300 nan 0.000 0.448 57 R N 1.593 122.344 120.500 0.419 0.000 2.573 57 R HA 0.484 4.824 4.340 0.000 0.000 0.272 57 R C -1.562 174.958 176.300 0.365 0.000 1.009 57 R CA -0.717 55.561 56.100 0.297 0.000 1.059 57 R CB 1.646 32.019 30.300 0.122 0.000 1.112 57 R HN 0.656 nan 8.270 nan 0.000 0.517 58 F N 1.385 121.298 119.950 -0.061 0.000 2.482 58 F HA 0.393 4.921 4.527 0.000 0.000 0.331 58 F C 0.764 176.367 175.800 -0.329 0.000 1.115 58 F CA 0.325 58.023 58.000 -0.502 0.000 0.955 58 F CB 1.293 39.693 39.000 -1.000 0.000 1.136 58 F HN 0.883 nan 8.300 nan 0.000 0.452 59 A N 3.283 125.448 122.820 -1.091 0.000 5.393 59 A HA -0.082 4.238 4.320 0.000 0.000 0.664 59 A C 0.857 178.300 177.584 -0.236 0.000 1.527 59 A CA 2.261 53.902 52.037 -0.659 0.000 2.095 59 A CB -1.748 16.790 19.000 -0.770 0.000 1.597 59 A HN 1.879 nan 8.150 nan 0.000 0.761 60 S N -4.105 111.520 115.700 -0.125 0.000 3.559 60 S HA 0.164 4.634 4.470 0.000 0.000 0.281 60 S C -0.058 174.522 174.600 -0.033 0.000 1.212 60 S CA 1.053 59.225 58.200 -0.047 0.000 1.782 60 S CB -0.746 62.420 63.200 -0.056 0.000 1.394 60 S HN 1.659 nan 8.310 nan 0.000 0.285 61 E N 1.276 121.458 120.200 -0.030 0.000 2.359 61 E HA 0.345 4.695 4.350 0.000 0.000 0.187 61 E C 0.718 177.298 176.600 -0.034 0.000 1.081 61 E CA 0.509 56.896 56.400 -0.023 0.000 0.929 61 E CB -0.563 29.128 29.700 -0.015 0.000 1.086 61 E HN 0.415 nan 8.360 nan 0.000 0.462 62 N N 0.842 119.509 118.700 -0.054 0.000 2.354 62 N HA -0.040 4.700 4.740 0.000 0.000 0.179 62 N C 0.017 175.494 175.510 -0.054 0.000 1.021 62 N CA 0.994 54.006 53.050 -0.063 0.000 0.887 62 N CB 0.217 38.647 38.487 -0.095 0.000 0.974 62 N HN 0.147 nan 8.380 nan 0.000 0.437 63 D N -2.309 118.062 120.400 -0.050 0.000 2.946 63 D HA -0.123 4.517 4.640 0.000 0.000 0.202 63 D C -1.144 175.128 176.300 -0.047 0.000 1.068 63 D CA 0.709 54.688 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 0.090 nan 8.370 nan 0.000 0.425 64 L N -0.097 121.079 121.223 -0.079 0.000 2.599 64 L HA 0.390 4.730 4.340 0.000 0.000 0.241 64 L C -2.196 174.572 176.870 -0.170 0.000 1.207 64 L CA -1.782 53.002 54.840 -0.093 0.000 0.987 64 L CB -0.393 41.615 42.059 -0.084 0.000 1.318 64 L HN -0.222 nan 8.230 nan 0.000 0.458 65 P HA -0.001 nan 4.420 nan 0.000 0.249 65 P C -0.166 176.831 177.300 -0.505 0.000 1.140 65 P CA 1.104 64.005 63.100 -0.331 0.000 0.803 65 P CB 0.405 32.114 31.700 0.015 0.000 0.745 66 E N 1.657 121.347 120.200 -0.851 0.000 2.413 66 E HA 0.311 4.661 4.350 0.000 0.000 0.277 66 E C -1.174 174.975 176.600 -0.752 0.000 0.958 66 E CA -0.689 55.357 56.400 -0.589 0.000 0.779 66 E CB 1.299 30.837 29.700 -0.269 0.000 1.278 66 E HN 0.293 nan 8.360 nan 0.000 0.456 67 W N 2.130 123.282 121.300 -0.247 0.000 2.308 67 W HA 0.326 4.986 4.660 -0.000 0.000 0.311 67 W C 0.039 176.596 176.519 0.063 0.000 1.088 67 W CA -0.461 56.844 57.345 -0.067 0.000 1.309 67 W CB 0.871 30.334 29.460 0.004 0.000 1.229 67 W HN 0.023 nan 8.180 nan 0.000 0.427 68 K N 2.851 123.418 120.400 0.279 0.000 2.159 68 K HA 0.231 4.551 4.320 0.000 0.000 0.266 68 K C 0.019 176.724 176.600 0.176 0.000 0.975 68 K CA -0.836 55.552 56.287 0.168 0.000 0.865 68 K CB 1.474 33.997 32.500 0.038 0.000 1.087 68 K HN 0.397 nan 8.250 nan 0.000 0.446 69 E N 1.592 121.795 120.200 0.004 0.000 2.413 69 E HA -0.054 4.296 4.350 0.000 0.000 0.263 69 E C 0.599 177.086 176.600 -0.189 0.000 1.015 69 E CA 0.175 56.391 56.400 -0.306 0.000 0.916 69 E CB 0.856 30.358 29.700 -0.329 0.000 0.947 69 E HN 0.304 nan 8.360 nan 0.000 0.440 70 R N 1.015 121.374 120.500 -0.235 0.000 2.394 70 R HA 0.218 4.558 4.340 0.000 0.000 0.220 70 R C -0.315 175.908 176.300 -0.127 0.000 0.887 70 R CA 0.615 56.646 56.100 -0.115 0.000 1.034 70 R CB 1.174 31.450 30.300 -0.040 0.000 1.179 70 R HN 0.614 nan 8.270 nan 0.000 0.561 71 G N -1.416 107.265 108.800 -0.198 0.000 2.358 71 G HA2 0.216 4.176 3.960 0.000 0.000 0.303 71 G HA3 0.216 4.176 3.960 0.000 0.000 0.303 71 G C -1.495 173.295 174.900 -0.183 0.000 1.537 71 G CA -0.670 44.337 45.100 -0.155 0.000 0.928 71 G HN -0.081 nan 8.290 nan 0.000 0.656 72 T N 0.372 114.840 114.554 -0.143 0.000 2.840 72 T HA 0.864 5.214 4.350 0.000 0.000 0.287 72 T C 0.509 175.151 174.700 -0.097 0.000 0.991 72 T CA 0.563 62.581 62.100 -0.137 0.000 0.964 72 T CB 1.266 70.057 68.868 -0.129 0.000 0.954 72 T HN 1.933 nan 8.240 nan 0.000 0.438 73 G N 2.295 111.039 108.800 -0.094 0.000 2.356 73 G HA2 0.380 4.340 3.960 0.000 0.000 0.281 73 G HA3 0.380 4.340 3.960 0.000 0.000 0.281 73 G C -2.092 172.770 174.900 -0.063 0.000 1.246 73 G CA -0.754 44.306 45.100 -0.067 0.000 0.889 73 G HN 0.463 nan 8.290 nan 0.000 0.486 74 D N 1.008 121.383 120.400 -0.043 0.000 2.280 74 D HA 0.487 5.127 4.640 0.000 0.000 0.243 74 D C 0.558 176.849 176.300 -0.014 0.000 1.129 74 D CA 0.027 54.005 54.000 -0.037 0.000 0.848 74 D CB 1.716 42.493 40.800 -0.038 0.000 1.107 74 D HN 0.320 nan 8.370 nan 0.000 0.471 75 V N 2.390 122.308 119.914 0.006 0.000 2.644 75 V HA 0.452 4.572 4.120 0.000 0.000 0.295 75 V C 0.459 176.617 176.094 0.106 0.000 1.053 75 V CA -0.522 61.828 62.300 0.083 0.000 0.987 75 V CB 1.140 33.046 31.823 0.138 0.000 1.006 75 V HN 0.329 nan 8.190 nan 0.000 0.472 76 K N 3.311 123.805 120.400 0.156 0.000 2.498 76 K HA 0.649 4.969 4.320 0.000 0.000 0.254 76 K C -1.700 175.025 176.600 0.209 0.000 0.933 76 K CA -0.736 55.642 56.287 0.151 0.000 0.806 76 K CB 2.645 35.183 32.500 0.064 0.000 1.301 76 K HN 0.470 nan 8.250 nan 0.000 0.432 77 L N 3.878 125.248 121.223 0.245 0.000 2.307 77 L HA 0.589 4.930 4.340 0.000 0.000 0.284 77 L C -0.874 176.062 176.870 0.109 0.000 1.023 77 L CA -0.849 54.100 54.840 0.180 0.000 0.810 77 L CB 0.894 43.074 42.059 0.201 0.000 1.231 77 L HN 0.354 nan 8.230 nan 0.000 0.423 78 L N 3.729 124.993 121.223 0.070 0.000 2.436 78 L HA 0.561 4.901 4.340 0.000 0.000 0.268 78 L C -0.654 176.254 176.870 0.064 0.000 0.974 78 L CA -0.615 54.262 54.840 0.061 0.000 0.826 78 L CB 2.361 44.448 42.059 0.047 0.000 1.291 78 L HN 0.491 nan 8.230 nan 0.000 0.406 79 K N 1.629 122.071 120.400 0.070 0.000 2.259 79 K HA 0.406 4.726 4.320 0.000 0.000 0.252 79 K C -1.030 175.656 176.600 0.144 0.000 0.936 79 K CA -0.651 55.686 56.287 0.084 0.000 0.810 79 K CB 1.606 34.134 32.500 0.046 0.000 1.143 79 K HN 0.680 nan 8.250 nan 0.000 0.427 80 H N 2.833 121.925 119.070 0.037 0.000 2.582 80 H HA 0.096 4.652 4.556 0.000 0.000 0.345 80 H C 0.363 175.701 175.328 0.017 0.000 1.104 80 H CA -0.100 55.969 56.048 0.034 0.000 1.390 80 H CB 1.234 31.023 29.762 0.046 0.000 1.461 80 H HN 0.622 nan 8.280 nan 0.000 0.551 81 K N 2.358 122.789 120.400 0.053 0.000 2.044 81 K HA -0.080 4.240 4.320 0.000 0.000 0.204 81 K C 1.611 178.041 176.600 -0.284 0.000 1.049 81 K CA 0.764 56.997 56.287 -0.090 0.000 0.945 81 K CB 0.274 32.767 32.500 -0.011 0.000 0.724 81 K HN 0.623 nan 8.250 nan 0.000 0.440 82 E N 1.321 121.124 120.200 -0.661 0.000 2.338 82 E HA -0.047 4.303 4.350 0.000 0.000 0.197 82 E C 0.442 176.802 176.600 -0.400 0.000 1.007 82 E CA 1.127 57.208 56.400 -0.531 0.000 0.849 82 E CB 0.104 29.465 29.700 -0.566 0.000 0.774 82 E HN 0.298 nan 8.360 nan 0.000 0.506 83 K N -2.055 118.090 120.400 -0.425 0.000 1.961 83 K HA 0.531 4.851 4.320 0.000 0.000 0.247 83 K C 0.973 177.535 176.600 -0.063 0.000 0.976 83 K CA -0.134 56.067 56.287 -0.142 0.000 0.828 83 K CB 0.895 33.387 32.500 -0.013 0.000 1.585 83 K HN -0.053 nan 8.250 nan 0.000 0.537 84 G N -0.154 108.633 108.800 -0.021 0.000 2.848 84 G HA2 0.249 4.209 3.960 0.000 0.000 0.213 84 G HA3 0.249 4.209 3.960 0.000 0.000 0.213 84 G C 0.188 175.092 174.900 0.006 0.000 1.101 84 G CA 0.176 45.267 45.100 -0.015 0.000 0.778 84 G HN 0.603 nan 8.290 nan 0.000 0.536 85 A N 0.468 123.294 122.820 0.010 0.000 2.616 85 A HA 0.336 4.656 4.320 0.000 0.000 0.234 85 A C -0.078 177.562 177.584 0.095 0.000 1.024 85 A CA 0.709 52.745 52.037 -0.002 0.000 0.758 85 A CB -0.177 18.814 19.000 -0.015 0.000 0.939 85 A HN 0.346 nan 8.150 nan 0.000 0.510 86 I N 2.282 122.908 120.570 0.094 0.000 2.608 86 I HA 0.625 4.795 4.170 0.000 0.000 0.295 86 I C 0.267 176.485 176.117 0.169 0.000 1.049 86 I CA -0.710 60.643 61.300 0.089 0.000 1.063 86 I CB 2.205 40.193 38.000 -0.020 0.000 1.248 86 I HN 0.992 nan 8.210 nan 0.000 0.424 87 R N 5.143 125.710 120.500 0.111 0.000 2.817 87 R HA 0.739 5.079 4.340 0.000 0.000 0.268 87 R C -1.996 174.306 176.300 0.003 0.000 1.027 87 R CA -0.965 55.176 56.100 0.068 0.000 0.928 87 R CB 2.077 32.367 30.300 -0.016 0.000 1.228 87 R HN 0.550 nan 8.270 nan 0.000 0.469 88 L N 1.907 123.085 121.223 -0.075 0.000 2.307 88 L HA 0.594 4.934 4.340 0.000 0.000 0.284 88 L C -1.497 175.328 176.870 -0.076 0.000 1.023 88 L CA -1.242 53.579 54.840 -0.032 0.000 0.810 88 L CB 1.623 43.666 42.059 -0.026 0.000 1.231 88 L HN 0.655 nan 8.230 nan 0.000 0.423 89 L N 5.939 127.178 121.223 0.027 0.000 2.470 89 L HA 0.593 4.933 4.340 0.000 0.000 0.268 89 L C -1.228 175.672 176.870 0.051 0.000 0.964 89 L CA -0.087 54.766 54.840 0.021 0.000 0.839 89 L CB 1.767 43.833 42.059 0.012 0.000 1.276 89 L HN 0.744 nan 8.230 nan 0.000 0.403 90 M N 4.411 124.039 119.600 0.047 0.000 2.457 90 M HA 0.639 5.119 4.480 0.000 0.000 0.300 90 M C -1.435 174.874 176.300 0.014 0.000 1.141 90 M CA -0.511 54.811 55.300 0.037 0.000 0.901 90 M CB 2.176 34.808 32.600 0.053 0.000 1.687 90 M HN 0.652 nan 8.290 nan 0.000 0.449 91 R N 2.689 123.187 120.500 -0.003 0.000 2.686 91 R HA 0.565 4.905 4.340 0.000 0.000 0.286 91 R C -1.044 175.240 176.300 -0.028 0.000 0.969 91 R CA -0.961 55.131 56.100 -0.014 0.000 0.898 91 R CB 2.391 32.683 30.300 -0.013 0.000 1.183 91 R HN 0.703 nan 8.270 nan 0.000 0.456 92 R N 1.244 121.723 120.500 -0.034 0.000 2.594 92 R HA 0.098 4.438 4.340 0.000 0.000 0.272 92 R C -0.413 175.863 176.300 -0.040 0.000 1.074 92 R CA -0.561 55.512 56.100 -0.045 0.000 1.105 92 R CB 0.379 30.650 30.300 -0.049 0.000 1.008 92 R HN 0.460 nan 8.270 nan 0.000 0.472 93 D N 1.853 122.226 120.400 -0.045 0.000 2.378 93 D HA 0.009 4.649 4.640 0.000 0.000 0.238 93 D C 0.968 177.248 176.300 -0.034 0.000 1.180 93 D CA 0.093 54.070 54.000 -0.038 0.000 0.895 93 D CB 0.632 41.408 40.800 -0.041 0.000 1.192 93 D HN 0.349 nan 8.370 nan 0.000 0.438 94 K N -0.765 119.617 120.400 -0.029 0.000 8.476 94 K HA -0.295 4.025 4.320 0.000 0.000 0.488 94 K C 1.604 178.188 176.600 -0.026 0.000 0.381 94 K CA 2.411 58.682 56.287 -0.026 0.000 1.931 94 K CB -1.647 30.837 32.500 -0.027 0.000 0.770 94 K HN 0.496 nan 8.250 nan 0.000 0.953 95 T N -0.948 113.589 114.554 -0.029 0.000 2.978 95 T HA 0.094 4.444 4.350 0.000 0.000 0.262 95 T C 0.582 175.266 174.700 -0.026 0.000 1.063 95 T CA 1.191 63.274 62.100 -0.029 0.000 1.140 95 T CB 0.004 68.853 68.868 -0.033 0.000 0.886 95 T HN 0.269 nan 8.240 nan 0.000 0.470 96 L N 0.150 121.357 121.223 -0.027 0.000 4.696 96 L HA -0.133 4.207 4.340 0.000 0.000 0.425 96 L C 0.135 176.991 176.870 -0.023 0.000 1.115 96 L CA 0.736 55.562 54.840 -0.023 0.000 0.996 96 L CB -1.619 40.428 42.059 -0.019 0.000 2.077 96 L HN 0.299 nan 8.230 nan 0.000 0.792 97 K N 0.324 120.708 120.400 -0.027 0.000 2.295 97 K HA 0.420 4.740 4.320 0.000 0.000 0.270 97 K C 0.659 177.244 176.600 -0.024 0.000 1.011 97 K CA -0.500 55.770 56.287 -0.028 0.000 0.953 97 K CB 0.791 33.271 32.500 -0.034 0.000 0.956 97 K HN 0.167 nan 8.250 nan 0.000 0.477 98 I N 1.933 122.491 120.570 -0.021 0.000 2.529 98 I HA -0.059 4.111 4.170 0.000 0.000 0.284 98 I C 1.267 177.379 176.117 -0.008 0.000 1.082 98 I CA -0.230 61.065 61.300 -0.009 0.000 1.406 98 I CB 0.417 38.415 38.000 -0.004 0.000 1.405 98 I HN 0.714 nan 8.210 nan 0.000 0.548 99 C N 3.329 122.632 119.300 0.006 0.000 3.385 99 C HA 0.811 5.271 4.460 0.000 0.000 0.288 99 C C 0.429 175.454 174.990 0.057 0.000 1.429 99 C CA -0.415 58.611 59.018 0.012 0.000 1.778 99 C CB -1.034 26.699 27.740 -0.012 0.000 2.503 99 C HN 0.810 nan 8.230 nan 0.000 0.646 100 A N 1.441 124.310 122.820 0.081 0.000 2.547 100 A HA 0.664 4.984 4.320 0.000 0.000 0.300 100 A C -1.419 176.223 177.584 0.097 0.000 1.061 100 A CA 0.022 52.150 52.037 0.151 0.000 0.808 100 A CB 0.388 19.511 19.000 0.205 0.000 1.304 100 A HN 0.429 nan 8.150 nan 0.000 0.393 101 N N 1.580 120.354 118.700 0.124 0.000 2.875 101 N HA 0.522 5.262 4.740 0.000 0.000 0.253 101 N C -1.227 174.336 175.510 0.088 0.000 1.296 101 N CA -0.210 52.861 53.050 0.036 0.000 0.816 101 N CB 0.566 39.099 38.487 0.077 0.000 1.504 101 N HN 1.019 nan 8.380 nan 0.000 0.582 102 H N -0.039 119.082 119.070 0.085 0.000 3.037 102 H HA 0.481 5.037 4.556 0.000 0.000 0.355 102 H C -1.365 173.993 175.328 0.050 0.000 1.263 102 H CA -0.790 55.288 56.048 0.050 0.000 1.129 102 H CB 0.191 30.063 29.762 0.184 0.000 1.861 102 H HN 0.091 nan 8.280 nan 0.000 0.546 103 Y N 0.571 121.023 120.300 0.253 0.000 2.326 103 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 103 Y C 0.665 176.692 175.900 0.213 0.000 1.240 103 Y CA -0.547 57.645 58.100 0.154 0.000 1.365 103 Y CB 0.666 39.185 38.460 0.098 0.000 1.289 103 Y HN 0.509 nan 8.280 nan 0.000 0.548 104 I N 3.163 123.896 120.570 0.272 0.000 2.291 104 I HA 0.131 4.301 4.170 0.000 0.000 0.290 104 I C 0.227 176.387 176.117 0.071 0.000 1.050 104 I CA -0.432 60.933 61.300 0.108 0.000 1.245 104 I CB 0.318 38.204 38.000 -0.189 0.000 1.405 104 I HN 0.675 nan 8.210 nan 0.000 0.478 105 T N 3.217 117.842 114.554 0.117 0.000 2.847 105 T HA 0.323 4.673 4.350 0.000 0.000 0.279 105 T C -1.860 172.866 174.700 0.043 0.000 0.984 105 T CA -1.661 60.487 62.100 0.081 0.000 0.988 105 T CB 1.339 70.284 68.868 0.128 0.000 1.040 105 T HN 0.229 nan 8.240 nan 0.000 0.528 106 P HA 0.013 nan 4.420 nan 0.000 0.215 106 P C 0.713 178.035 177.300 0.038 0.000 1.157 106 P CA 0.747 63.855 63.100 0.015 0.000 0.868 106 P CB -0.026 31.681 31.700 0.011 0.000 0.788 107 M N -0.332 119.308 119.600 0.067 0.000 3.690 107 M HA 0.250 4.730 4.480 0.000 0.000 0.209 107 M C -0.319 176.043 176.300 0.104 0.000 1.403 107 M CA 0.344 55.693 55.300 0.082 0.000 1.621 107 M CB -1.054 31.608 32.600 0.102 0.000 1.056 107 M HN -0.157 nan 8.290 nan 0.000 0.593 108 M N 1.888 121.555 119.600 0.112 0.000 2.277 108 M HA 0.372 4.852 4.480 0.000 0.000 0.282 108 M C -1.029 175.384 176.300 0.188 0.000 1.074 108 M CA -0.316 55.089 55.300 0.174 0.000 0.954 108 M CB 1.429 34.170 32.600 0.236 0.000 1.672 108 M HN 0.386 nan 8.290 nan 0.000 0.471 109 E N 4.923 125.196 120.200 0.121 0.000 2.646 109 E HA 0.566 4.916 4.350 0.000 0.000 0.181 109 E C -1.143 175.341 176.600 -0.193 0.000 0.715 109 E CA -0.468 55.932 56.400 0.000 0.000 1.031 109 E CB 0.967 30.657 29.700 -0.016 0.000 1.878 109 E HN 0.748 nan 8.360 nan 0.000 0.370 110 L N 0.607 121.691 121.223 -0.233 0.000 2.685 110 L HA 0.330 4.670 4.340 0.000 0.000 0.297 110 L C -0.603 176.242 176.870 -0.042 0.000 1.367 110 L CA -0.535 54.150 54.840 -0.259 0.000 0.703 110 L CB 0.688 42.281 42.059 -0.777 0.000 1.039 110 L HN 0.228 nan 8.230 nan 0.000 0.529 111 K N 1.349 121.797 120.400 0.080 0.000 2.491 111 K HA 0.068 4.388 4.320 0.000 0.000 0.279 111 K C -2.273 174.501 176.600 0.290 0.000 1.026 111 K CA -1.241 55.129 56.287 0.139 0.000 1.070 111 K CB -0.113 32.457 32.500 0.116 0.000 0.887 111 K HN -0.028 nan 8.250 nan 0.000 0.481 112 P HA -0.074 nan 4.420 nan 0.000 0.270 112 P C -0.786 176.625 177.300 0.186 0.000 1.227 112 P CA -0.161 63.165 63.100 0.377 0.000 0.788 112 P CB 0.448 32.340 31.700 0.319 0.000 0.926 113 N N 0.805 119.553 118.700 0.081 0.000 2.546 113 N HA 0.432 5.172 4.740 0.000 0.000 0.238 113 N C 0.534 176.042 175.510 -0.004 0.000 0.984 113 N CA 0.133 53.194 53.050 0.018 0.000 0.935 113 N CB -0.039 38.389 38.487 -0.098 0.000 1.122 113 N HN 0.501 nan 8.380 nan 0.000 0.510 114 A N 2.822 125.662 122.820 0.034 0.000 5.228 114 A HA -0.300 4.020 4.320 0.000 0.000 0.354 114 A C 1.371 178.956 177.584 0.003 0.000 1.628 114 A CA 1.888 53.940 52.037 0.025 0.000 0.701 114 A CB -2.035 16.982 19.000 0.027 0.000 1.503 114 A HN 0.805 nan 8.150 nan 0.000 0.412 115 G N -2.260 106.529 108.800 -0.018 0.000 2.935 115 G HA2 0.492 4.452 3.960 0.000 0.000 0.157 115 G HA3 0.492 4.452 3.960 0.000 0.000 0.157 115 G C 0.854 175.718 174.900 -0.061 0.000 1.712 115 G CA 1.668 46.750 45.100 -0.030 0.000 1.071 115 G HN 2.673 nan 8.290 nan 0.000 0.539 116 S N -1.358 114.295 115.700 -0.078 0.000 3.667 116 S HA -0.184 4.286 4.470 0.000 0.000 0.749 116 S C 0.229 174.752 174.600 -0.128 0.000 1.786 116 S CA 1.446 59.576 58.200 -0.116 0.000 1.763 116 S CB -0.484 62.614 63.200 -0.171 0.000 0.356 116 S HN 1.265 nan 8.310 nan 0.000 0.963 117 D N 0.024 120.324 120.400 -0.167 0.000 2.523 117 D HA 0.180 4.821 4.640 0.000 0.000 0.269 117 D C 0.591 176.717 176.300 -0.289 0.000 1.374 117 D CA -0.270 53.620 54.000 -0.184 0.000 0.820 117 D CB -0.152 40.599 40.800 -0.082 0.000 1.211 117 D HN 0.508 nan 8.370 nan 0.000 0.502 118 R N 0.609 120.920 120.500 -0.316 0.000 2.572 118 R HA 0.570 4.910 4.340 0.000 0.000 0.370 118 R C 0.120 176.180 176.300 -0.400 0.000 1.005 118 R CA -0.074 55.857 56.100 -0.282 0.000 1.146 118 R CB 1.645 31.896 30.300 -0.081 0.000 1.390 118 R HN 0.121 nan 8.270 nan 0.000 0.553 119 A N 0.453 122.902 122.820 -0.619 0.000 2.371 119 A HA 0.735 5.055 4.320 0.000 0.000 0.311 119 A C -1.564 175.700 177.584 -0.533 0.000 1.068 119 A CA -0.632 51.103 52.037 -0.503 0.000 0.744 119 A CB 0.801 19.594 19.000 -0.346 0.000 1.239 119 A HN 0.314 nan 8.150 nan 0.000 0.435 120 W N 0.970 122.365 121.300 0.159 0.000 2.781 120 W HA 0.608 5.268 4.660 0.000 0.000 0.345 120 W C -0.336 176.348 176.519 0.274 0.000 1.085 120 W CA -1.127 56.338 57.345 0.201 0.000 1.198 120 W CB 2.337 31.951 29.460 0.256 0.000 1.423 120 W HN 0.768 nan 8.180 nan 0.000 0.532 121 V N 0.508 120.758 119.914 0.559 0.000 2.760 121 V HA 0.846 4.966 4.120 0.000 0.000 0.309 121 V C -1.268 175.146 176.094 0.535 0.000 1.077 121 V CA -0.881 61.684 62.300 0.441 0.000 0.910 121 V CB 1.009 32.980 31.823 0.246 0.000 1.008 121 V HN 0.891 nan 8.190 nan 0.000 0.424 122 W N 2.856 124.228 121.300 0.121 0.000 3.018 122 W HA 0.708 5.368 4.660 0.000 0.000 0.382 122 W C -1.295 175.252 176.519 0.046 0.000 1.161 122 W CA -0.771 56.611 57.345 0.061 0.000 1.144 122 W CB 1.426 30.903 29.460 0.028 0.000 1.499 122 W HN 0.851 nan 8.180 nan 0.000 0.596 123 N N -0.537 118.261 118.700 0.164 0.000 2.328 123 N HA 0.757 5.497 4.740 0.000 0.000 0.299 123 N C -1.658 173.814 175.510 -0.064 0.000 1.179 123 N CA -0.510 52.503 53.050 -0.063 0.000 0.793 123 N CB 2.281 40.739 38.487 -0.049 0.000 1.366 123 N HN 0.513 nan 8.380 nan 0.000 0.493 124 T N 0.733 115.151 114.554 -0.227 0.000 3.105 124 T HA 0.230 4.580 4.350 0.000 0.000 0.321 124 T C -0.151 174.423 174.700 -0.211 0.000 1.135 124 T CA -0.562 61.379 62.100 -0.266 0.000 1.053 124 T CB 1.129 69.750 68.868 -0.412 0.000 1.133 124 T HN 0.505 nan 8.240 nan 0.000 0.463 125 H N 0.952 120.052 119.070 0.051 0.000 2.548 125 H HA 0.469 5.025 4.556 0.000 0.000 0.268 125 H C 0.865 176.234 175.328 0.068 0.000 0.975 125 H CA 0.275 56.356 56.048 0.055 0.000 1.195 125 H CB 0.439 30.239 29.762 0.064 0.000 1.397 125 H HN 0.671 nan 8.280 nan 0.000 0.572 126 A N 1.321 124.236 122.820 0.158 0.000 2.686 126 A HA 0.206 4.526 4.320 0.000 0.000 0.299 126 A C -1.259 176.441 177.584 0.194 0.000 1.151 126 A CA -0.744 51.395 52.037 0.169 0.000 0.851 126 A CB 0.652 19.756 19.000 0.173 0.000 1.448 126 A HN 0.093 nan 8.150 nan 0.000 0.404 127 D N 0.378 120.889 120.400 0.186 0.000 2.283 127 D HA 0.559 5.199 4.640 0.000 0.000 0.248 127 D C -0.230 176.267 176.300 0.327 0.000 1.072 127 D CA 0.083 54.243 54.000 0.267 0.000 0.929 127 D CB 0.582 41.505 40.800 0.206 0.000 1.182 127 D HN 0.260 nan 8.370 nan 0.000 0.433 128 F N 2.094 122.102 119.950 0.096 0.000 2.814 128 F HA 0.435 4.962 4.527 0.000 0.000 0.326 128 F C 1.316 177.137 175.800 0.035 0.000 1.159 128 F CA -0.315 57.714 58.000 0.047 0.000 1.234 128 F CB 0.006 39.015 39.000 0.015 0.000 1.016 128 F HN 0.480 nan 8.300 nan 0.000 0.510 129 A N -0.581 122.273 122.820 0.057 0.000 1.978 129 A HA -0.149 4.171 4.320 0.000 0.000 0.220 129 A C 1.586 179.096 177.584 -0.123 0.000 1.170 129 A CA 2.023 54.053 52.037 -0.011 0.000 0.636 129 A CB -0.312 18.708 19.000 0.033 0.000 0.810 129 A HN 0.323 nan 8.150 nan 0.000 0.448 130 D N -0.299 119.992 120.400 -0.183 0.000 2.427 130 D HA 0.175 4.815 4.640 0.000 0.000 0.224 130 D C -0.382 175.675 176.300 -0.405 0.000 1.157 130 D CA 0.064 53.935 54.000 -0.216 0.000 0.828 130 D CB -0.126 40.597 40.800 -0.128 0.000 0.974 130 D HN 0.566 nan 8.370 nan 0.000 0.498 131 E N -0.049 119.667 120.200 -0.808 0.000 2.440 131 E HA -0.225 4.125 4.350 0.000 0.000 0.246 131 E C -0.254 175.718 176.600 -1.047 0.000 1.165 131 E CA 0.276 55.782 56.400 -1.489 0.000 0.726 131 E CB -1.838 27.480 29.700 -0.637 0.000 1.271 131 E HN 0.244 nan 8.360 nan 0.000 0.397 132 C N 0.075 118.972 119.300 -0.673 0.000 2.607 132 C HA 0.381 4.841 4.460 0.000 0.000 0.350 132 C C -2.663 172.429 174.990 0.171 0.000 1.101 132 C CA -1.978 56.997 59.018 -0.072 0.000 1.282 132 C CB 1.156 28.857 27.740 -0.065 0.000 1.825 132 C HN -0.023 nan 8.230 nan 0.000 0.460 133 P HA 0.210 nan 4.420 nan 0.000 0.260 133 P C -1.069 176.337 177.300 0.176 0.000 1.207 133 P CA 0.744 64.026 63.100 0.304 0.000 0.780 133 P CB 0.019 31.849 31.700 0.217 0.000 0.789 134 K N 4.819 125.318 120.400 0.165 0.000 2.535 134 K HA 0.385 4.705 4.320 0.000 0.000 0.250 134 K C -2.847 173.810 176.600 0.095 0.000 0.948 134 K CA -2.212 54.139 56.287 0.106 0.000 0.796 134 K CB 2.153 34.697 32.500 0.074 0.000 1.216 134 K HN 0.135 nan 8.250 nan 0.000 0.432 135 P HA 0.084 nan 4.420 nan 0.000 0.267 135 P C -0.982 176.335 177.300 0.027 0.000 1.200 135 P CA 0.096 63.237 63.100 0.069 0.000 0.772 135 P CB 0.602 32.350 31.700 0.079 0.000 0.855 136 E N 1.112 121.299 120.200 -0.022 0.000 2.372 136 E HA 0.530 4.880 4.350 0.000 0.000 0.279 136 E C -1.834 174.692 176.600 -0.124 0.000 0.946 136 E CA -0.610 55.758 56.400 -0.052 0.000 0.769 136 E CB 1.169 30.840 29.700 -0.049 0.000 1.230 136 E HN 0.196 nan 8.360 nan 0.000 0.442 137 L N 5.214 126.380 121.223 -0.095 0.000 2.384 137 L HA 0.469 4.809 4.340 0.000 0.000 0.261 137 L C -0.976 175.860 176.870 -0.056 0.000 1.024 137 L CA -0.349 54.412 54.840 -0.133 0.000 0.899 137 L CB 0.127 42.098 42.059 -0.145 0.000 1.243 137 L HN 0.506 nan 8.230 nan 0.000 0.449 138 L N 3.232 124.234 121.223 -0.368 0.000 2.567 138 L HA 0.848 5.188 4.340 0.000 0.000 0.238 138 L C 0.184 176.873 176.870 -0.302 0.000 1.168 138 L CA -0.729 53.861 54.840 -0.416 0.000 0.817 138 L CB 0.757 42.195 42.059 -1.036 0.000 1.409 138 L HN 0.600 nan 8.230 nan 0.000 0.502 139 A N 1.009 123.654 122.820 -0.291 0.000 2.547 139 A HA 0.556 4.876 4.320 0.000 0.000 0.300 139 A C -1.434 176.186 177.584 0.061 0.000 1.061 139 A CA -0.332 51.612 52.037 -0.154 0.000 0.808 139 A CB 0.952 19.514 19.000 -0.729 0.000 1.304 139 A HN 0.610 nan 8.150 nan 0.000 0.393 140 I N 2.259 122.981 120.570 0.254 0.000 2.509 140 I HA 0.733 4.903 4.170 0.000 0.000 0.293 140 I C -0.244 175.800 176.117 -0.122 0.000 1.020 140 I CA -0.812 60.544 61.300 0.093 0.000 1.088 140 I CB 1.428 39.488 38.000 0.099 0.000 1.267 140 I HN 0.855 nan 8.210 nan 0.000 0.430 141 R N 6.065 126.420 120.500 -0.242 0.000 2.664 141 R HA 0.618 4.958 4.340 0.000 0.000 0.286 141 R C -1.972 174.037 176.300 -0.485 0.000 0.967 141 R CA -0.334 55.614 56.100 -0.254 0.000 0.933 141 R CB 1.483 31.720 30.300 -0.106 0.000 1.146 141 R HN 0.534 nan 8.270 nan 0.000 0.468 142 F N 1.862 121.755 119.950 -0.095 0.000 2.618 142 F HA 0.293 4.820 4.527 0.000 0.000 0.332 142 F C 0.941 176.717 175.800 -0.040 0.000 1.061 142 F CA -0.967 57.005 58.000 -0.047 0.000 0.974 142 F CB 1.042 40.034 39.000 -0.014 0.000 1.310 142 F HN 0.413 nan 8.300 nan 0.000 0.491 143 L N 1.298 122.636 121.223 0.191 0.000 1.994 143 L HA 0.003 4.343 4.340 0.000 0.000 0.208 143 L C 0.338 177.255 176.870 0.079 0.000 1.071 143 L CA 1.975 56.873 54.840 0.097 0.000 0.745 143 L CB -0.577 41.532 42.059 0.084 0.000 0.892 143 L HN 0.464 nan 8.230 nan 0.000 0.431 144 N N -1.284 117.475 118.700 0.099 0.000 2.404 144 N HA 0.367 5.107 4.740 0.000 0.000 0.297 144 N C 0.559 176.096 175.510 0.045 0.000 1.163 144 N CA 0.297 53.380 53.050 0.056 0.000 0.864 144 N CB 1.540 40.057 38.487 0.049 0.000 1.247 144 N HN 0.165 nan 8.380 nan 0.000 0.510 145 A N 0.442 123.269 122.820 0.012 0.000 2.168 145 A HA -0.137 4.183 4.320 0.000 0.000 0.215 145 A C 1.598 179.197 177.584 0.024 0.000 1.152 145 A CA 1.221 53.252 52.037 -0.010 0.000 0.716 145 A CB -0.413 18.575 19.000 -0.019 0.000 0.794 145 A HN 0.799 nan 8.150 nan 0.000 0.465 146 E N 0.023 120.241 120.200 0.031 0.000 2.216 146 E HA -0.083 4.267 4.350 0.000 0.000 0.192 146 E C 1.475 178.093 176.600 0.030 0.000 0.988 146 E CA 1.166 57.588 56.400 0.037 0.000 0.834 146 E CB -0.345 29.375 29.700 0.034 0.000 0.772 146 E HN 0.489 nan 8.360 nan 0.000 0.479 147 N N 0.944 119.654 118.700 0.016 0.000 2.250 147 N HA -0.003 4.737 4.740 0.000 0.000 0.181 147 N C 1.818 177.184 175.510 -0.239 0.000 1.017 147 N CA 1.281 54.306 53.050 -0.040 0.000 0.866 147 N CB -0.184 38.322 38.487 0.033 0.000 0.985 147 N HN 0.341 nan 8.380 nan 0.000 0.429 148 A N 1.499 124.218 122.820 -0.168 0.000 1.978 148 A HA -0.167 4.153 4.320 0.000 0.000 0.220 148 A C 2.175 179.985 177.584 0.377 0.000 1.170 148 A CA 1.238 53.250 52.037 -0.042 0.000 0.636 148 A CB -0.233 18.694 19.000 -0.122 0.000 0.810 148 A HN 0.190 nan 8.150 nan 0.000 0.448 149 Q N -0.037 119.887 119.800 0.207 0.000 2.096 149 Q HA -0.083 4.257 4.340 0.000 0.000 0.197 149 Q C 1.944 177.931 176.000 -0.022 0.000 0.964 149 Q CA 1.572 57.464 55.803 0.149 0.000 0.838 149 Q CB -0.394 28.404 28.738 0.099 0.000 0.906 149 Q HN 0.761 nan 8.270 nan 0.000 0.444 150 K N 0.031 120.408 120.400 -0.038 0.000 2.103 150 K HA -0.146 4.174 4.320 0.000 0.000 0.207 150 K C 1.951 178.333 176.600 -0.363 0.000 1.048 150 K CA 1.320 57.551 56.287 -0.093 0.000 0.930 150 K CB -0.283 32.254 32.500 0.061 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 -0.521 0.000 2.149 151 F HA -0.073 4.454 4.527 0.000 0.000 0.294 151 F C 2.279 177.802 175.800 -0.462 0.000 1.095 151 F CA 1.230 58.744 58.000 -0.811 0.000 1.276 151 F CB -0.111 38.618 39.000 -0.451 0.000 1.023 151 F HN -0.199 nan 8.300 nan 0.000 0.480 152 K N -0.286 119.833 120.400 -0.467 0.000 2.009 152 K HA -0.230 4.090 4.320 0.000 0.000 0.210 152 K C 2.286 178.563 176.600 -0.539 0.000 1.049 152 K CA 2.047 57.913 56.287 -0.700 0.000 0.929 152 K CB -0.877 31.223 32.500 -0.667 0.000 0.714 152 K HN 0.377 nan 8.250 nan 0.000 0.440 153 T N 0.427 114.754 114.554 -0.378 0.000 2.684 153 T HA -0.161 4.189 4.350 0.000 0.000 0.267 153 T C 1.878 176.390 174.700 -0.314 0.000 1.036 153 T CA 1.979 63.908 62.100 -0.285 0.000 1.148 153 T CB -0.133 68.617 68.868 -0.196 0.000 0.863 153 T HN 0.193 nan 8.240 nan 0.000 0.436 154 K N 0.001 120.148 120.400 -0.421 0.000 2.057 154 K HA 0.023 4.344 4.320 0.000 0.000 0.207 154 K C 1.855 178.217 176.600 -0.395 0.000 1.049 154 K CA 1.406 57.448 56.287 -0.410 0.000 0.931 154 K CB -0.856 31.275 32.500 -0.616 0.000 0.714 154 K HN 0.496 nan 8.250 nan 0.000 0.440 155 F N 1.223 120.748 119.950 -0.707 0.000 2.102 155 F HA -0.213 4.314 4.527 0.000 0.000 0.298 155 F C 1.998 177.538 175.800 -0.434 0.000 1.105 155 F CA 1.582 59.190 58.000 -0.653 0.000 1.239 155 F CB -0.095 38.291 39.000 -1.023 0.000 0.991 155 F HN 0.061 nan 8.300 nan 0.000 0.474 156 E N 0.674 120.777 120.200 -0.161 0.000 2.033 156 E HA -0.289 4.061 4.350 0.000 0.000 0.199 156 E C 2.128 178.625 176.600 -0.172 0.000 1.011 156 E CA 2.132 58.447 56.400 -0.142 0.000 0.815 156 E CB -0.562 29.034 29.700 -0.173 0.000 0.755 156 E HN 0.701 nan 8.360 nan 0.000 0.451 157 E N -0.417 119.675 120.200 -0.180 0.000 2.097 157 E HA -0.251 4.099 4.350 0.000 0.000 0.196 157 E C 2.235 178.734 176.600 -0.168 0.000 1.000 157 E CA 1.609 57.918 56.400 -0.151 0.000 0.804 157 E CB -0.723 28.895 29.700 -0.136 0.000 0.740 157 E HN 0.246 nan 8.360 nan 0.000 0.454 158 C N 1.195 120.356 119.300 -0.232 0.000 2.425 158 C HA -0.022 4.438 4.460 0.000 0.000 0.277 158 C C 2.733 177.566 174.990 -0.261 0.000 1.280 158 C CA 0.787 59.654 59.018 -0.252 0.000 1.744 158 C CB -1.081 26.453 27.740 -0.343 0.000 1.989 158 C HN 0.445 nan 8.230 nan 0.000 0.491 159 R N 1.804 122.120 120.500 -0.307 0.000 2.092 159 R HA -0.125 4.215 4.340 0.000 0.000 0.231 159 R C 2.157 178.382 176.300 -0.125 0.000 1.119 159 R CA 1.667 57.633 56.100 -0.223 0.000 0.970 159 R CB -0.495 29.711 30.300 -0.157 0.000 0.864 159 R HN 0.592 nan 8.270 nan 0.000 0.440 160 K N 0.800 121.131 120.400 -0.115 0.000 1.991 160 K HA -0.151 4.169 4.320 0.000 0.000 0.207 160 K C 1.880 178.434 176.600 -0.077 0.000 1.045 160 K CA 1.447 57.685 56.287 -0.082 0.000 0.937 160 K CB -0.288 32.165 32.500 -0.078 0.000 0.720 160 K HN 0.158 nan 8.250 nan 0.000 0.438 161 E N 0.403 120.551 120.200 -0.087 0.000 2.284 161 E HA -0.200 4.150 4.350 0.000 0.000 0.200 161 E C 1.715 178.273 176.600 -0.069 0.000 1.008 161 E CA 1.252 57.607 56.400 -0.075 0.000 0.829 161 E CB -0.039 29.613 29.700 -0.080 0.000 0.744 161 E HN 0.456 nan 8.360 nan 0.000 0.491 162 I N -0.125 120.397 120.570 -0.080 0.000 3.427 162 I HA -0.063 4.107 4.170 0.000 0.000 0.288 162 I C 2.233 178.317 176.117 -0.056 0.000 1.249 162 I CA 0.323 61.580 61.300 -0.071 0.000 1.421 162 I CB -0.000 37.950 38.000 -0.083 0.000 1.086 162 I HN 0.082 nan 8.210 nan 0.000 0.448 163 E N 1.370 121.539 120.200 -0.052 0.000 2.435 163 E HA -0.125 4.225 4.350 0.000 0.000 0.195 163 E C 1.626 178.205 176.600 -0.035 0.000 1.029 163 E CA 0.495 56.873 56.400 -0.037 0.000 0.865 163 E CB 0.329 30.010 29.700 -0.032 0.000 0.833 163 E HN 0.507 nan 8.360 nan 0.000 0.510 164 E N 0.383 120.559 120.200 -0.040 0.000 2.060 164 E HA -0.111 4.239 4.350 0.000 0.000 0.189 164 E C 1.985 178.564 176.600 -0.035 0.000 0.974 164 E CA 0.163 56.541 56.400 -0.036 0.000 0.808 164 E CB -0.040 29.637 29.700 -0.038 0.000 0.768 164 E HN 0.101 nan 8.360 nan 0.000 0.453 165 R N 1.794 122.270 120.500 -0.040 0.000 2.358 165 R HA -0.190 4.150 4.340 0.000 0.000 0.215 165 R C 0.658 176.936 176.300 -0.036 0.000 1.059 165 R CA 2.027 58.103 56.100 -0.041 0.000 0.817 165 R CB -0.608 29.662 30.300 -0.049 0.000 0.823 165 R HN 0.076 nan 8.270 nan 0.000 0.424 166 E N 2.793 122.971 120.200 -0.037 0.000 2.406 166 E HA 0.015 4.365 4.350 0.000 0.000 0.258 166 E C -0.497 176.088 176.600 -0.025 0.000 1.043 166 E CA 0.144 56.525 56.400 -0.031 0.000 0.929 166 E CB 0.393 30.075 29.700 -0.031 0.000 0.969 166 E HN 0.286 nan 8.360 nan 0.000 0.462 167 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 56.275 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