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 1n6o_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESKVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKLPKN 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.899 174.900 -0.002 0.000 0.946 15 G CA 0.000 45.102 45.100 0.002 0.000 0.502 16 N N -0.767 117.931 118.700 -0.004 0.000 2.205 16 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 16 N C 0.340 175.843 175.510 -0.012 0.000 1.128 16 N CA -0.135 52.910 53.050 -0.008 0.000 0.867 16 N CB 0.555 39.038 38.487 -0.007 0.000 0.996 16 N HN 0.441 nan 8.380 nan 0.000 0.503 17 K N 0.648 121.041 120.400 -0.011 0.000 2.237 17 K HA 0.345 4.665 4.320 -0.000 0.000 0.270 17 K C -0.467 176.115 176.600 -0.030 0.000 1.015 17 K CA -0.076 56.201 56.287 -0.017 0.000 0.949 17 K CB 1.263 33.758 32.500 -0.007 0.000 0.976 17 K HN 0.105 nan 8.250 nan 0.000 0.472 18 I N 2.406 122.947 120.570 -0.049 0.000 2.534 18 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 18 I C -0.820 175.220 176.117 -0.128 0.000 1.077 18 I CA -0.786 60.468 61.300 -0.076 0.000 1.051 18 I CB 1.772 39.732 38.000 -0.066 0.000 1.234 18 I HN 0.620 nan 8.210 nan 0.000 0.425 19 C N 4.176 123.359 119.300 -0.197 0.000 2.707 19 C HA 0.636 5.096 4.460 -0.000 0.000 0.313 19 C C -0.340 174.334 174.990 -0.526 0.000 1.209 19 C CA -0.576 58.208 59.018 -0.391 0.000 1.635 19 C CB 2.010 29.479 27.740 -0.452 0.000 2.206 19 C HN 0.732 nan 8.230 nan 0.000 0.485 20 Q N 0.878 120.250 119.800 -0.714 0.000 2.347 20 Q HA 0.759 5.099 4.340 -0.000 0.000 0.271 20 Q C -2.035 173.558 176.000 -0.679 0.000 1.064 20 Q CA -0.249 55.239 55.803 -0.525 0.000 0.800 20 Q CB 1.352 29.961 28.738 -0.216 0.000 1.304 20 Q HN 0.707 nan 8.270 nan 0.000 0.438 21 F N 1.314 121.266 119.950 0.003 0.000 2.578 21 F HA 0.442 4.969 4.527 0.001 0.000 0.311 21 F C -0.389 175.552 175.800 0.235 0.000 1.094 21 F CA -1.031 57.030 58.000 0.101 0.000 0.923 21 F CB 2.010 41.058 39.000 0.081 0.000 1.230 21 F HN 0.344 nan 8.300 nan 0.000 0.450 22 K N 3.647 124.323 120.400 0.460 0.000 2.227 22 K HA 0.689 5.009 4.320 -0.000 0.000 0.280 22 K C -1.698 175.160 176.600 0.430 0.000 1.041 22 K CA -0.463 56.092 56.287 0.445 0.000 0.905 22 K CB 1.222 33.968 32.500 0.410 0.000 1.068 22 K HN 0.794 nan 8.250 nan 0.000 0.470 23 L N 4.872 126.353 121.223 0.429 0.000 2.381 23 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 23 L C -1.583 175.469 176.870 0.304 0.000 0.997 23 L CA -0.905 54.125 54.840 0.317 0.000 0.818 23 L CB 2.023 44.240 42.059 0.265 0.000 1.310 23 L HN 0.546 nan 8.230 nan 0.000 0.416 24 V N 5.350 125.399 119.914 0.225 0.000 2.680 24 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 24 V C -1.052 175.083 176.094 0.069 0.000 1.052 24 V CA -0.507 61.922 62.300 0.216 0.000 0.908 24 V CB 2.110 34.085 31.823 0.253 0.000 1.001 24 V HN 0.689 nan 8.190 nan 0.000 0.431 25 L N 6.900 128.139 121.223 0.027 0.000 2.322 25 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 25 L C -0.531 176.240 176.870 -0.166 0.000 1.014 25 L CA 0.038 54.836 54.840 -0.070 0.000 0.815 25 L CB 1.660 43.690 42.059 -0.048 0.000 1.247 25 L HN 0.509 nan 8.230 nan 0.000 0.421 26 L N 2.143 123.191 121.223 -0.292 0.000 2.371 26 L HA 1.031 5.371 4.340 -0.000 0.000 0.262 26 L C 0.014 176.555 176.870 -0.547 0.000 1.006 26 L CA -0.580 53.873 54.840 -0.645 0.000 0.818 26 L CB 2.350 43.779 42.059 -1.050 0.000 1.354 26 L HN 0.707 nan 8.230 nan 0.000 0.415 27 G N 0.487 108.945 108.800 -0.569 0.000 2.347 27 G HA2 0.112 4.071 3.960 -0.000 0.000 0.303 27 G HA3 0.112 4.071 3.960 -0.000 0.000 0.303 27 G C -1.725 173.290 174.900 0.191 0.000 1.481 27 G CA -0.852 44.220 45.100 -0.048 0.000 0.914 27 G HN 0.638 nan 8.290 nan 0.000 0.638 28 E N 0.309 120.684 120.200 0.290 0.000 2.467 28 E HA 0.324 4.674 4.350 -0.000 0.000 0.264 28 E C 0.927 177.631 176.600 0.173 0.000 1.020 28 E CA 0.351 56.897 56.400 0.244 0.000 0.945 28 E CB 0.502 30.321 29.700 0.197 0.000 0.942 28 E HN 0.628 nan 8.360 nan 0.000 0.449 29 S N 2.776 118.575 115.700 0.166 0.000 2.558 29 S HA -0.022 4.448 4.470 -0.000 0.000 0.288 29 S C -0.133 174.535 174.600 0.113 0.000 1.318 29 S CA 0.318 58.601 58.200 0.138 0.000 1.056 29 S CB 0.155 63.442 63.200 0.144 0.000 0.853 29 S HN 0.667 nan 8.310 nan 0.000 0.505 30 K N 0.770 121.228 120.400 0.097 0.000 3.548 30 K HA -0.139 4.181 4.320 -0.000 0.000 0.296 30 K C 0.989 177.638 176.600 0.082 0.000 1.324 30 K CA 1.299 57.637 56.287 0.086 0.000 0.976 30 K CB -3.076 29.476 32.500 0.085 0.000 1.294 30 K HN 0.906 nan 8.250 nan 0.000 0.464 31 V N -2.560 117.405 119.914 0.085 0.000 2.970 31 V HA 0.277 4.397 4.120 -0.000 0.000 0.260 31 V C 1.330 177.453 176.094 0.049 0.000 1.100 31 V CA 1.924 64.269 62.300 0.075 0.000 1.122 31 V CB -0.062 31.819 31.823 0.096 0.000 0.721 31 V HN 0.761 nan 8.190 nan 0.000 0.483 32 G N -0.055 108.778 108.800 0.055 0.000 2.148 32 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.157 32 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.157 32 G C 0.543 175.469 174.900 0.043 0.000 1.012 32 G CA 0.238 45.374 45.100 0.058 0.000 0.677 32 G HN 0.468 nan 8.290 nan 0.000 0.506 33 K N 0.605 121.021 120.400 0.027 0.000 2.009 33 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 33 K C 2.574 179.188 176.600 0.023 0.000 1.049 33 K CA 1.800 58.094 56.287 0.011 0.000 0.929 33 K CB -0.264 32.229 32.500 -0.012 0.000 0.714 33 K HN 0.293 nan 8.250 nan 0.000 0.440 34 S N 0.785 116.497 115.700 0.020 0.000 2.399 34 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 34 S C 2.095 176.708 174.600 0.022 0.000 1.022 34 S CA 1.221 59.429 58.200 0.013 0.000 0.983 34 S CB -0.107 63.098 63.200 0.008 0.000 0.803 34 S HN 0.218 nan 8.310 nan 0.000 0.480 35 S N 1.695 117.425 115.700 0.050 0.000 2.368 35 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 35 S C 1.798 176.461 174.600 0.105 0.000 1.029 35 S CA 0.758 59.015 58.200 0.094 0.000 0.988 35 S CB -0.375 62.961 63.200 0.227 0.000 0.838 35 S HN 0.346 nan 8.310 nan 0.000 0.462 36 L N 1.063 122.340 121.223 0.091 0.000 2.017 36 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 36 L C 2.360 179.324 176.870 0.156 0.000 1.073 36 L CA 1.031 55.938 54.840 0.112 0.000 0.745 36 L CB -0.672 41.437 42.059 0.083 0.000 0.894 36 L HN 0.198 nan 8.230 nan 0.000 0.432 37 V N -0.018 119.969 119.914 0.122 0.000 2.295 37 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 37 V C 2.364 178.458 176.094 0.000 0.000 1.049 37 V CA 1.723 64.069 62.300 0.077 0.000 1.024 37 V CB -0.448 31.390 31.823 0.025 0.000 0.648 37 V HN 0.349 nan 8.190 nan 0.000 0.447 38 L N -0.260 120.951 121.223 -0.020 0.000 2.083 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 38 L C 2.732 179.562 176.870 -0.065 0.000 1.083 38 L CA 1.585 56.381 54.840 -0.073 0.000 0.752 38 L CB -0.539 41.449 42.059 -0.120 0.000 0.899 38 L HN 0.287 nan 8.230 nan 0.000 0.433 39 R N 0.234 120.735 120.500 0.002 0.000 2.075 39 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 39 R C 2.151 178.467 176.300 0.026 0.000 1.126 39 R CA 1.633 57.746 56.100 0.022 0.000 0.963 39 R CB -0.787 29.552 30.300 0.065 0.000 0.858 39 R HN 0.255 nan 8.270 nan 0.000 0.435 40 F N -0.190 119.663 119.950 -0.163 0.000 2.163 40 F HA -0.020 4.507 4.527 0.001 0.000 0.297 40 F C 1.678 177.304 175.800 -0.290 0.000 1.094 40 F CA 1.323 59.145 58.000 -0.297 0.000 1.290 40 F CB -0.293 38.277 39.000 -0.716 0.000 1.017 40 F HN -0.103 nan 8.300 nan 0.000 0.483 41 V N 0.215 119.898 119.914 -0.385 0.000 2.379 41 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 41 V C 1.838 177.756 176.094 -0.293 0.000 1.035 41 V CA 1.980 64.012 62.300 -0.447 0.000 1.035 41 V CB -0.481 31.162 31.823 -0.301 0.000 0.673 41 V HN 0.211 nan 8.190 nan 0.000 0.457 42 K N -0.395 119.892 120.400 -0.189 0.000 2.374 42 K HA 0.359 4.679 4.320 -0.000 0.000 0.202 42 K C 1.270 177.808 176.600 -0.102 0.000 1.040 42 K CA 0.612 56.820 56.287 -0.131 0.000 1.085 42 K CB 0.998 33.443 32.500 -0.092 0.000 0.873 42 K HN 0.460 nan 8.250 nan 0.000 0.539 43 G N 2.527 111.265 108.800 -0.103 0.000 2.179 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 43 G C -0.270 174.604 174.900 -0.044 0.000 1.010 43 G CA 0.427 45.489 45.100 -0.062 0.000 0.736 43 G HN 0.359 nan 8.290 nan 0.000 0.513 44 Q N -1.454 118.301 119.800 -0.076 0.000 2.248 44 Q HA 0.799 5.139 4.340 -0.000 0.000 0.263 44 Q C -0.960 174.957 176.000 -0.139 0.000 1.007 44 Q CA -0.965 54.762 55.803 -0.126 0.000 0.877 44 Q CB 2.077 30.672 28.738 -0.237 0.000 1.315 44 Q HN 0.446 nan 8.270 nan 0.000 0.454 45 F N 0.685 120.433 119.950 -0.337 0.000 2.607 45 F HA 0.345 4.872 4.527 -0.000 0.000 0.322 45 F C -1.653 173.996 175.800 -0.251 0.000 1.176 45 F CA -0.468 57.358 58.000 -0.289 0.000 0.977 45 F CB 1.353 40.268 39.000 -0.141 0.000 1.242 45 F HN 0.565 nan 8.300 nan 0.000 0.465 46 H N 4.474 122.960 119.070 -0.974 0.000 2.638 46 H HA 0.218 4.774 4.556 0.000 0.000 0.317 46 H C 0.572 175.223 175.328 -1.128 0.000 1.006 46 H CA -0.588 54.998 56.048 -0.769 0.000 1.222 46 H CB 1.816 31.370 29.762 -0.346 0.000 1.419 46 H HN 0.687 nan 8.280 nan 0.000 0.489 47 E N 2.785 122.427 120.200 -0.930 0.000 2.209 47 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 47 E C -0.048 176.066 176.600 -0.811 0.000 0.993 47 E CA 1.355 57.221 56.400 -0.890 0.000 0.819 47 E CB 0.052 29.158 29.700 -0.990 0.000 0.745 47 E HN 0.633 nan 8.360 nan 0.000 0.477 48 F N 0.324 120.198 119.950 -0.128 0.000 2.850 48 F HA 0.301 4.828 4.527 0.000 0.000 0.306 48 F C 0.404 176.165 175.800 -0.065 0.000 1.162 48 F CA -0.880 57.077 58.000 -0.071 0.000 1.327 48 F CB 0.050 39.015 39.000 -0.060 0.000 0.953 48 F HN -0.175 nan 8.300 nan 0.000 0.507 49 Q N 2.463 122.265 119.800 0.003 0.000 2.286 49 Q HA -0.006 4.334 4.340 -0.000 0.000 0.290 49 Q C 0.015 176.044 176.000 0.048 0.000 1.049 49 Q CA 0.577 56.394 55.803 0.024 0.000 0.923 49 Q CB 0.449 29.175 28.738 -0.020 0.000 1.183 49 Q HN 0.454 nan 8.270 nan 0.000 0.383 50 E N 1.543 121.773 120.200 0.049 0.000 2.319 50 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 50 E C -0.684 175.946 176.600 0.049 0.000 1.050 50 E CA -0.467 55.963 56.400 0.051 0.000 0.878 50 E CB 0.962 30.687 29.700 0.042 0.000 1.066 50 E HN 0.669 nan 8.360 nan 0.000 0.406 51 S N 1.347 117.084 115.700 0.062 0.000 2.558 51 S HA 0.020 4.490 4.470 -0.000 0.000 0.288 51 S C -0.355 174.275 174.600 0.050 0.000 1.318 51 S CA -0.150 58.092 58.200 0.070 0.000 1.056 51 S CB 0.699 63.960 63.200 0.102 0.000 0.853 51 S HN 0.434 nan 8.310 nan 0.000 0.505 52 T N 3.675 118.242 114.554 0.022 0.000 2.913 52 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 52 T C 0.243 174.880 174.700 -0.105 0.000 1.029 52 T CA -0.110 61.968 62.100 -0.036 0.000 1.104 52 T CB 0.188 69.018 68.868 -0.065 0.000 0.964 52 T HN 0.398 nan 8.240 nan 0.000 0.532 53 I N 2.688 123.176 120.570 -0.138 0.000 2.359 53 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 53 I C 1.284 177.170 176.117 -0.385 0.000 1.018 53 I CA -0.126 61.040 61.300 -0.224 0.000 1.173 53 I CB 0.644 38.645 38.000 0.002 0.000 1.326 53 I HN 0.940 nan 8.210 nan 0.000 0.462 54 G N 5.356 113.576 108.800 -0.967 0.000 5.306 54 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.318 54 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.318 54 G C 0.107 174.834 174.900 -0.289 0.000 1.413 54 G CA 0.265 45.085 45.100 -0.467 0.000 0.981 54 G HN 1.249 nan 8.290 nan 0.000 0.788 55 A N -1.168 121.547 122.820 -0.174 0.000 2.583 55 A HA 0.967 5.287 4.320 -0.000 0.000 0.292 55 A C -0.435 177.130 177.584 -0.031 0.000 1.045 55 A CA 0.730 52.653 52.037 -0.189 0.000 0.672 55 A CB 0.471 19.150 19.000 -0.535 0.000 1.283 55 A HN 2.482 nan 8.150 nan 0.000 0.419 56 A N 0.065 122.868 122.820 -0.028 0.000 2.413 56 A HA 0.888 5.208 4.320 -0.000 0.000 0.307 56 A C -1.314 176.234 177.584 -0.059 0.000 1.087 56 A CA -0.438 51.589 52.037 -0.017 0.000 0.750 56 A CB 1.085 20.060 19.000 -0.041 0.000 1.296 56 A HN 1.852 nan 8.150 nan 0.000 0.423 57 F N 1.425 121.200 119.950 -0.292 0.000 2.507 57 F HA 0.769 5.295 4.527 -0.000 0.000 0.325 57 F C -1.471 174.141 175.800 -0.312 0.000 1.116 57 F CA -0.787 56.909 58.000 -0.506 0.000 0.930 57 F CB 1.440 39.965 39.000 -0.791 0.000 1.146 57 F HN 0.433 nan 8.300 nan 0.000 0.447 58 L N 3.427 124.006 121.223 -1.074 0.000 2.469 58 L HA 0.729 5.069 4.340 -0.000 0.000 0.256 58 L C -0.492 175.894 176.870 -0.808 0.000 1.006 58 L CA -0.665 53.761 54.840 -0.690 0.000 0.832 58 L CB 2.501 44.343 42.059 -0.362 0.000 1.421 58 L HN 0.680 nan 8.230 nan 0.000 0.410 59 T N -1.320 112.972 114.554 -0.437 0.000 2.906 59 T HA 0.880 5.230 4.350 -0.000 0.000 0.295 59 T C -0.942 173.647 174.700 -0.185 0.000 1.061 59 T CA -0.722 61.218 62.100 -0.266 0.000 1.000 59 T CB 2.297 71.088 68.868 -0.129 0.000 1.103 59 T HN 0.565 nan 8.240 nan 0.000 0.486 60 Q N 0.274 120.017 119.800 -0.094 0.000 2.391 60 Q HA 0.602 4.942 4.340 -0.000 0.000 0.279 60 Q C -1.709 174.286 176.000 -0.009 0.000 1.028 60 Q CA -0.328 55.367 55.803 -0.180 0.000 0.836 60 Q CB 2.364 30.771 28.738 -0.551 0.000 1.414 60 Q HN 0.895 nan 8.270 nan 0.000 0.397 61 T N 2.136 116.650 114.554 -0.067 0.000 2.841 61 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 61 T C -0.725 173.975 174.700 0.000 0.000 1.000 61 T CA -0.283 61.810 62.100 -0.012 0.000 0.977 61 T CB 1.144 69.988 68.868 -0.040 0.000 0.979 61 T HN 0.647 nan 8.240 nan 0.000 0.446 62 V N -0.858 119.094 119.914 0.063 0.000 3.141 62 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 62 V C -0.443 175.687 176.094 0.061 0.000 1.157 62 V CA -1.210 61.147 62.300 0.095 0.000 1.041 62 V CB 1.568 33.545 31.823 0.256 0.000 1.071 62 V HN 1.026 nan 8.190 nan 0.000 0.441 63 C N 3.561 122.898 119.300 0.062 0.000 2.239 63 C HA 0.786 5.246 4.460 -0.000 0.000 0.325 63 C C -0.355 174.673 174.990 0.063 0.000 1.231 63 C CA -0.301 58.744 59.018 0.044 0.000 1.652 63 C CB -0.586 27.172 27.740 0.029 0.000 2.284 63 C HN 0.962 nan 8.230 nan 0.000 0.499 64 L N 7.630 128.887 121.223 0.057 0.000 2.356 64 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 64 L C 0.302 177.200 176.870 0.048 0.000 1.029 64 L CA 0.845 55.724 54.840 0.066 0.000 0.897 64 L CB -0.262 41.846 42.059 0.083 0.000 1.256 64 L HN 0.967 nan 8.230 nan 0.000 0.444 65 D N 1.296 121.720 120.400 0.040 0.000 4.230 65 D HA -0.310 4.330 4.640 -0.000 0.000 0.138 65 D C 0.538 176.852 176.300 0.024 0.000 0.772 65 D CA 2.189 56.207 54.000 0.031 0.000 1.136 65 D CB -0.428 40.391 40.800 0.032 0.000 0.547 65 D HN 0.774 nan 8.370 nan 0.000 0.537 66 D N 0.140 120.553 120.400 0.022 0.000 2.363 66 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 66 D C -0.207 176.101 176.300 0.012 0.000 1.093 66 D CA 0.295 54.304 54.000 0.015 0.000 0.837 66 D CB -0.057 40.752 40.800 0.014 0.000 0.948 66 D HN 0.251 nan 8.370 nan 0.000 0.507 67 T N -0.136 114.429 114.554 0.018 0.000 2.829 67 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 67 T C -0.409 174.293 174.700 0.004 0.000 0.999 67 T CA -0.509 61.598 62.100 0.011 0.000 0.983 67 T CB 1.906 70.790 68.868 0.026 0.000 0.968 67 T HN -0.157 nan 8.240 nan 0.000 0.446 68 T N 3.048 117.592 114.554 -0.018 0.000 2.738 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 68 T C -0.022 174.641 174.700 -0.062 0.000 0.962 68 T CA -0.385 61.699 62.100 -0.028 0.000 0.972 68 T CB 0.320 69.169 68.868 -0.033 0.000 0.928 68 T HN 0.325 nan 8.240 nan 0.000 0.474 69 V N 5.033 124.909 119.914 -0.063 0.000 2.370 69 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 69 V C 0.301 176.276 176.094 -0.198 0.000 1.029 69 V CA -0.830 61.377 62.300 -0.154 0.000 0.870 69 V CB 1.394 33.127 31.823 -0.150 0.000 0.984 69 V HN 0.678 nan 8.190 nan 0.000 0.451 70 K N 4.269 124.537 120.400 -0.220 0.000 2.213 70 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 70 K C -1.459 175.080 176.600 -0.102 0.000 1.002 70 K CA -0.480 55.738 56.287 -0.116 0.000 0.868 70 K CB 0.811 33.270 32.500 -0.070 0.000 1.093 70 K HN 0.429 nan 8.250 nan 0.000 0.454 71 F N 2.675 122.691 119.950 0.110 0.000 2.415 71 F HA 0.255 4.781 4.527 -0.001 0.000 0.348 71 F C 0.236 176.066 175.800 0.050 0.000 1.119 71 F CA -0.486 57.610 58.000 0.159 0.000 1.069 71 F CB 1.625 40.766 39.000 0.236 0.000 1.124 71 F HN 0.441 nan 8.300 nan 0.000 0.472 72 E N 5.110 125.493 120.200 0.305 0.000 2.081 72 E HA 0.399 4.749 4.350 -0.000 0.000 0.276 72 E C -0.789 175.852 176.600 0.069 0.000 0.950 72 E CA -0.306 56.177 56.400 0.138 0.000 0.776 72 E CB 1.383 31.311 29.700 0.380 0.000 1.094 72 E HN 0.467 nan 8.360 nan 0.000 0.402 73 I N 2.889 123.246 120.570 -0.356 0.000 2.362 73 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 73 I C -0.708 175.191 176.117 -0.363 0.000 0.994 73 I CA -0.750 60.421 61.300 -0.214 0.000 1.158 73 I CB 0.899 38.801 38.000 -0.163 0.000 1.315 73 I HN 0.385 nan 8.210 nan 0.000 0.451 74 W N 5.174 126.500 121.300 0.044 0.000 2.283 74 W HA 0.257 4.916 4.660 -0.001 0.000 0.317 74 W C 0.029 176.500 176.519 -0.080 0.000 1.042 74 W CA -0.421 56.943 57.345 0.032 0.000 1.348 74 W CB 0.839 30.364 29.460 0.108 0.000 1.216 74 W HN 0.363 nan 8.180 nan 0.000 0.404 75 D N 3.533 123.959 120.400 0.044 0.000 2.468 75 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 75 D C 0.427 176.681 176.300 -0.077 0.000 1.155 75 D CA -0.148 53.839 54.000 -0.021 0.000 0.924 75 D CB 0.477 41.249 40.800 -0.048 0.000 1.029 75 D HN 0.237 nan 8.370 nan 0.000 0.515 76 T N 0.523 115.011 114.554 -0.109 0.000 2.899 76 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 76 T C 0.487 175.120 174.700 -0.111 0.000 1.033 76 T CA -0.909 61.086 62.100 -0.176 0.000 1.084 76 T CB 1.351 70.150 68.868 -0.116 0.000 0.979 76 T HN 0.367 nan 8.240 nan 0.000 0.532 77 A N 1.471 124.210 122.820 -0.135 0.000 2.362 77 A HA 0.591 4.911 4.320 -0.000 0.000 0.276 77 A C 1.465 179.122 177.584 0.121 0.000 1.153 77 A CA -0.304 51.674 52.037 -0.098 0.000 0.813 77 A CB -0.037 18.666 19.000 -0.495 0.000 1.081 77 A HN 1.170 nan 8.150 nan 0.000 0.507 78 G N 1.414 110.310 108.800 0.160 0.000 2.712 78 G HA2 0.071 4.031 3.960 -0.000 0.000 0.212 78 G HA3 0.071 4.031 3.960 -0.000 0.000 0.212 78 G C 0.620 175.710 174.900 0.317 0.000 1.142 78 G CA -0.036 45.204 45.100 0.235 0.000 0.789 78 G HN 0.805 nan 8.290 nan 0.000 0.535 79 Q N 0.086 120.101 119.800 0.358 0.000 2.349 79 Q HA 0.091 4.431 4.340 -0.000 0.000 0.287 79 Q C 1.187 177.329 176.000 0.237 0.000 1.044 79 Q CA -0.138 55.828 55.803 0.272 0.000 0.918 79 Q CB 0.969 29.855 28.738 0.247 0.000 1.242 79 Q HN 0.244 nan 8.270 nan 0.000 0.405 80 E N 2.632 122.915 120.200 0.138 0.000 2.171 80 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 80 E C 1.622 178.279 176.600 0.093 0.000 0.997 80 E CA 1.816 58.291 56.400 0.125 0.000 0.810 80 E CB 0.069 29.813 29.700 0.074 0.000 0.738 80 E HN 0.612 nan 8.360 nan 0.000 0.467 81 R N -1.028 119.434 120.500 -0.063 0.000 2.241 81 R HA -0.141 4.199 4.340 -0.000 0.000 0.224 81 R C 1.167 177.351 176.300 -0.193 0.000 1.101 81 R CA 1.532 57.522 56.100 -0.184 0.000 0.995 81 R CB -0.581 29.512 30.300 -0.346 0.000 0.870 81 R HN 0.304 nan 8.270 nan 0.000 0.463 82 Y N -0.617 119.799 120.300 0.193 0.000 2.457 82 Y HA 0.114 4.664 4.550 -0.000 0.000 0.263 82 Y C 2.058 178.150 175.900 0.321 0.000 1.164 82 Y CA -0.045 58.190 58.100 0.224 0.000 1.274 82 Y CB -0.097 38.493 38.460 0.218 0.000 1.097 82 Y HN 0.238 nan 8.280 nan 0.000 0.523 83 H N 0.362 119.619 119.070 0.312 0.000 2.353 83 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 83 H C 2.330 177.809 175.328 0.252 0.000 1.103 83 H CA 1.424 57.667 56.048 0.325 0.000 1.293 83 H CB 0.253 30.106 29.762 0.151 0.000 1.372 83 H HN 0.383 nan 8.280 nan 0.000 0.501 84 S N 0.139 115.968 115.700 0.215 0.000 2.500 84 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 84 S C 1.883 176.527 174.600 0.073 0.000 0.989 84 S CA 0.952 59.191 58.200 0.064 0.000 0.951 84 S CB -0.334 62.874 63.200 0.014 0.000 0.759 84 S HN 0.445 nan 8.310 nan 0.000 0.523 85 L N 0.473 121.794 121.223 0.164 0.000 2.529 85 L HA 0.307 4.647 4.340 -0.000 0.000 0.223 85 L C 2.916 179.750 176.870 -0.060 0.000 1.113 85 L CA 0.467 55.332 54.840 0.043 0.000 0.861 85 L CB -0.712 41.469 42.059 0.202 0.000 1.012 85 L HN 0.371 nan 8.230 nan 0.000 0.461 86 A N 1.543 124.484 122.820 0.202 0.000 1.903 86 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 86 A C -0.032 177.330 177.584 -0.369 0.000 1.191 86 A CA 1.958 54.137 52.037 0.237 0.000 0.638 86 A CB -1.801 17.634 19.000 0.725 0.000 0.823 86 A HN 0.254 nan 8.150 nan 0.000 0.451 87 P HA -0.177 nan 4.420 nan 0.000 0.217 87 P C 1.553 178.390 177.300 -0.772 0.000 1.148 87 P CA 1.270 63.680 63.100 -1.149 0.000 0.828 87 P CB -0.147 31.225 31.700 -0.547 0.000 0.783 88 M N -2.625 116.562 119.600 -0.688 0.000 2.279 88 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 88 M C 1.723 177.516 176.300 -0.846 0.000 1.062 88 M CA 1.828 56.674 55.300 -0.757 0.000 1.099 88 M CB -1.429 30.609 32.600 -0.936 0.000 1.394 88 M HN 0.159 nan 8.290 nan 0.000 0.426 89 Y N -1.453 118.589 120.300 -0.429 0.000 2.436 89 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 89 Y C 2.148 177.941 175.900 -0.177 0.000 1.112 89 Y CA 0.338 58.163 58.100 -0.459 0.000 1.220 89 Y CB -0.367 37.933 38.460 -0.268 0.000 1.073 89 Y HN 0.293 nan 8.280 nan 0.000 0.552 90 Y N -0.608 119.711 120.300 0.032 0.000 2.478 90 Y HA 0.316 4.866 4.550 0.001 0.000 0.261 90 Y C 1.974 177.898 175.900 0.039 0.000 1.127 90 Y CA -0.851 57.286 58.100 0.062 0.000 1.288 90 Y CB -0.713 37.799 38.460 0.087 0.000 1.084 90 Y HN -0.190 nan 8.280 nan 0.000 0.530 91 R N 1.772 122.285 120.500 0.023 0.000 2.115 91 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 91 R C 2.027 178.391 176.300 0.107 0.000 1.133 91 R CA 2.292 58.422 56.100 0.051 0.000 0.935 91 R CB -1.130 29.110 30.300 -0.099 0.000 0.853 91 R HN 0.506 nan 8.270 nan 0.000 0.433 92 G N -1.336 107.512 108.800 0.080 0.000 3.523 92 G HA2 0.438 4.398 3.960 -0.000 0.000 0.270 92 G HA3 0.438 4.398 3.960 -0.000 0.000 0.270 92 G C -0.419 174.582 174.900 0.169 0.000 1.134 92 G CA 0.107 45.275 45.100 0.114 0.000 0.825 92 G HN 0.537 nan 8.290 nan 0.000 0.534 93 A N -0.182 122.755 122.820 0.196 0.000 2.440 93 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 93 A C 0.998 178.696 177.584 0.189 0.000 1.089 93 A CA -0.127 52.047 52.037 0.227 0.000 0.779 93 A CB 0.620 19.765 19.000 0.242 0.000 1.022 93 A HN 0.346 nan 8.150 nan 0.000 0.492 94 Q N 0.321 120.245 119.800 0.207 0.000 2.402 94 Q HA 0.387 4.727 4.340 -0.000 0.000 0.206 94 Q C 0.333 176.385 176.000 0.086 0.000 0.919 94 Q CA 0.992 56.885 55.803 0.150 0.000 0.923 94 Q CB 0.456 29.316 28.738 0.203 0.000 1.048 94 Q HN 0.905 nan 8.270 nan 0.000 0.515 95 A N -0.333 122.560 122.820 0.121 0.000 2.594 95 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 95 A C -1.692 175.933 177.584 0.069 0.000 1.071 95 A CA -0.372 51.704 52.037 0.065 0.000 0.685 95 A CB 1.481 20.517 19.000 0.061 0.000 1.285 95 A HN 0.071 nan 8.150 nan 0.000 0.405 96 A N 0.714 123.538 122.820 0.007 0.000 2.475 96 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 96 A C -1.211 176.326 177.584 -0.079 0.000 1.059 96 A CA -0.377 51.652 52.037 -0.013 0.000 0.710 96 A CB 0.985 19.979 19.000 -0.011 0.000 1.288 96 A HN 0.840 nan 8.150 nan 0.000 0.408 97 I N 2.039 122.540 120.570 -0.114 0.000 2.410 97 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 97 I C -0.792 175.264 176.117 -0.101 0.000 1.009 97 I CA -0.853 60.354 61.300 -0.155 0.000 1.111 97 I CB 1.858 39.683 38.000 -0.291 0.000 1.262 97 I HN 0.309 nan 8.210 nan 0.000 0.443 98 V N 7.439 127.333 119.914 -0.033 0.000 2.383 98 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 98 V C 0.147 176.289 176.094 0.080 0.000 1.036 98 V CA -0.520 61.784 62.300 0.007 0.000 0.889 98 V CB 1.676 33.559 31.823 0.099 0.000 0.985 98 V HN 0.390 nan 8.190 nan 0.000 0.459 99 V N 6.322 126.270 119.914 0.058 0.000 2.581 99 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 99 V C -0.556 175.666 176.094 0.214 0.000 1.041 99 V CA -0.666 61.685 62.300 0.084 0.000 0.907 99 V CB 1.435 33.255 31.823 -0.005 0.000 0.994 99 V HN 0.879 nan 8.190 nan 0.000 0.442 100 Y N 0.589 120.961 120.300 0.120 0.000 2.665 100 Y HA 0.828 5.378 4.550 -0.001 0.000 0.336 100 Y C -0.922 175.044 175.900 0.110 0.000 1.085 100 Y CA -1.492 56.694 58.100 0.144 0.000 1.096 100 Y CB 1.564 40.163 38.460 0.231 0.000 1.301 100 Y HN 0.507 nan 8.280 nan 0.000 0.493 101 D N 1.611 122.124 120.400 0.188 0.000 2.349 101 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 101 D C 0.772 177.150 176.300 0.132 0.000 1.071 101 D CA -0.687 53.347 54.000 0.057 0.000 0.832 101 D CB 1.263 42.122 40.800 0.098 0.000 1.086 101 D HN 0.789 nan 8.370 nan 0.000 0.504 102 I N 1.550 122.112 120.570 -0.013 0.000 2.850 102 I HA -0.106 4.064 4.170 -0.000 0.000 0.266 102 I C 1.260 177.429 176.117 0.086 0.000 1.257 102 I CA 1.392 62.745 61.300 0.088 0.000 1.465 102 I CB -0.420 37.597 38.000 0.028 0.000 1.091 102 I HN 0.330 nan 8.210 nan 0.000 0.467 103 T N -2.362 112.234 114.554 0.069 0.000 3.122 103 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 103 T C 0.551 175.295 174.700 0.072 0.000 1.067 103 T CA -0.363 61.771 62.100 0.056 0.000 0.966 103 T CB -0.427 68.465 68.868 0.040 0.000 1.002 103 T HN 0.394 nan 8.240 nan 0.000 0.542 104 N N 1.338 120.105 118.700 0.111 0.000 2.577 104 N HA 0.179 4.918 4.740 -0.000 0.000 0.275 104 N C 0.376 175.975 175.510 0.149 0.000 1.091 104 N CA -0.345 52.776 53.050 0.117 0.000 0.843 104 N CB 2.009 40.570 38.487 0.123 0.000 1.295 104 N HN 0.406 nan 8.380 nan 0.000 0.530 105 E N 2.191 122.456 120.200 0.107 0.000 2.153 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 105 E C 0.566 177.242 176.600 0.126 0.000 0.988 105 E CA 1.292 57.767 56.400 0.125 0.000 0.811 105 E CB 0.337 30.086 29.700 0.081 0.000 0.746 105 E HN 0.633 nan 8.360 nan 0.000 0.466 106 E N 0.111 120.363 120.200 0.086 0.000 2.085 106 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 106 E C 2.216 178.860 176.600 0.072 0.000 0.994 106 E CA 1.482 57.915 56.400 0.056 0.000 0.801 106 E CB -0.074 29.655 29.700 0.049 0.000 0.743 106 E HN 0.321 nan 8.360 nan 0.000 0.453 107 S N 0.384 116.165 115.700 0.134 0.000 2.402 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 107 S C 1.875 176.598 174.600 0.204 0.000 1.021 107 S CA 0.550 58.859 58.200 0.182 0.000 0.974 107 S CB -0.346 62.993 63.200 0.232 0.000 0.800 107 S HN 0.299 nan 8.310 nan 0.000 0.484 108 F N 3.074 122.995 119.950 -0.047 0.000 2.146 108 F HA 0.245 4.771 4.527 -0.001 0.000 0.298 108 F C 2.493 178.102 175.800 -0.318 0.000 1.096 108 F CA 0.550 58.327 58.000 -0.373 0.000 1.275 108 F CB -1.077 37.618 39.000 -0.509 0.000 1.008 108 F HN 0.287 nan 8.300 nan 0.000 0.480 109 A N 0.392 123.041 122.820 -0.284 0.000 1.933 109 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 109 A C 2.245 179.668 177.584 -0.268 0.000 1.175 109 A CA 1.769 53.585 52.037 -0.369 0.000 0.628 109 A CB -0.762 18.121 19.000 -0.196 0.000 0.814 109 A HN 0.382 nan 8.150 nan 0.000 0.444 110 R N 0.211 120.636 120.500 -0.125 0.000 2.096 110 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 110 R C 2.110 178.403 176.300 -0.011 0.000 1.127 110 R CA 1.819 57.871 56.100 -0.079 0.000 0.968 110 R CB -0.818 29.498 30.300 0.027 0.000 0.861 110 R HN 0.386 nan 8.270 nan 0.000 0.440 111 A N 0.790 123.638 122.820 0.047 0.000 1.933 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 111 A C 1.935 179.528 177.584 0.015 0.000 1.175 111 A CA 1.774 53.900 52.037 0.148 0.000 0.628 111 A CB -0.425 18.655 19.000 0.134 0.000 0.814 111 A HN 0.406 nan 8.150 nan 0.000 0.444 112 K N -0.283 119.959 120.400 -0.264 0.000 2.147 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 112 K C 1.515 178.065 176.600 -0.083 0.000 1.049 112 K CA 1.277 57.415 56.287 -0.248 0.000 0.936 112 K CB -0.205 31.958 32.500 -0.561 0.000 0.722 112 K HN 0.410 nan 8.250 nan 0.000 0.446 113 N N 0.001 118.620 118.700 -0.135 0.000 2.270 113 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 113 N C 1.456 176.898 175.510 -0.113 0.000 1.016 113 N CA 0.934 53.892 53.050 -0.154 0.000 0.870 113 N CB -0.133 38.204 38.487 -0.250 0.000 0.979 113 N HN 0.313 nan 8.380 nan 0.000 0.431 114 W N 1.028 122.296 121.300 -0.052 0.000 2.381 114 W HA -0.069 4.591 4.660 -0.001 0.000 0.301 114 W C 2.225 178.713 176.519 -0.052 0.000 1.205 114 W CA 0.272 57.591 57.345 -0.043 0.000 1.285 114 W CB -0.326 29.118 29.460 -0.028 0.000 1.133 114 W HN -0.192 nan 8.180 nan 0.000 0.521 115 V N 0.875 120.918 119.914 0.215 0.000 2.295 115 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 115 V C 2.113 178.242 176.094 0.058 0.000 1.049 115 V CA 1.980 64.353 62.300 0.122 0.000 1.024 115 V CB -0.757 31.156 31.823 0.151 0.000 0.648 115 V HN 0.169 nan 8.190 nan 0.000 0.447 116 K N -0.203 120.223 120.400 0.043 0.000 2.063 116 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 116 K C 2.215 178.816 176.600 0.001 0.000 1.048 116 K CA 1.912 58.203 56.287 0.008 0.000 0.928 116 K CB -0.225 32.268 32.500 -0.011 0.000 0.713 116 K HN 0.578 nan 8.250 nan 0.000 0.442 117 E N 1.212 121.421 120.200 0.014 0.000 2.110 117 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 117 E C 1.997 178.556 176.600 -0.069 0.000 0.988 117 E CA 0.770 57.182 56.400 0.019 0.000 0.804 117 E CB 0.037 29.794 29.700 0.096 0.000 0.745 117 E HN 0.221 nan 8.360 nan 0.000 0.458 118 L N 0.454 121.610 121.223 -0.111 0.000 2.056 118 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 118 L C 2.690 179.497 176.870 -0.105 0.000 1.078 118 L CA 1.297 56.000 54.840 -0.229 0.000 0.749 118 L CB -0.361 41.600 42.059 -0.163 0.000 0.901 118 L HN 0.209 nan 8.230 nan 0.000 0.433 119 Q N -0.325 119.445 119.800 -0.050 0.000 2.226 119 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 119 Q C 2.177 178.167 176.000 -0.016 0.000 0.975 119 Q CA 1.165 56.950 55.803 -0.030 0.000 0.866 119 Q CB 0.024 28.746 28.738 -0.026 0.000 0.915 119 Q HN 0.506 nan 8.270 nan 0.000 0.440 120 R N -0.606 119.888 120.500 -0.011 0.000 2.206 120 R HA 0.047 4.387 4.340 -0.000 0.000 0.198 120 R C 1.622 177.940 176.300 0.030 0.000 0.986 120 R CA 0.547 56.652 56.100 0.008 0.000 1.029 120 R CB 0.425 30.731 30.300 0.010 0.000 0.966 120 R HN 0.144 nan 8.270 nan 0.000 0.487 121 Q N -0.624 119.198 119.800 0.038 0.000 2.280 121 Q HA 0.326 4.666 4.340 -0.000 0.000 0.244 121 Q C 0.514 176.618 176.000 0.173 0.000 0.847 121 Q CA 0.219 56.093 55.803 0.119 0.000 0.945 121 Q CB 1.126 29.996 28.738 0.219 0.000 1.115 121 Q HN 0.141 nan 8.270 nan 0.000 0.513 122 A N 1.273 124.128 122.820 0.059 0.000 2.301 122 A HA 0.414 4.734 4.320 -0.000 0.000 0.287 122 A C 0.315 177.955 177.584 0.094 0.000 1.274 122 A CA -0.192 51.919 52.037 0.123 0.000 0.865 122 A CB 0.198 19.179 19.000 -0.031 0.000 1.324 122 A HN 0.094 nan 8.150 nan 0.000 0.508 123 S N 0.429 116.191 115.700 0.102 0.000 2.552 123 S HA 0.151 4.621 4.470 -0.000 0.000 0.289 123 S C -0.961 173.667 174.600 0.047 0.000 1.304 123 S CA -0.409 57.837 58.200 0.076 0.000 1.063 123 S CB 0.387 63.638 63.200 0.084 0.000 0.848 123 S HN 0.467 nan 8.310 nan 0.000 0.499 124 P HA -0.065 nan 4.420 nan 0.000 0.222 124 P C 0.074 177.384 177.300 0.017 0.000 1.147 124 P CA 1.145 64.259 63.100 0.022 0.000 0.790 124 P CB -0.225 31.488 31.700 0.021 0.000 0.780 125 N N -0.516 118.198 118.700 0.024 0.000 2.268 125 N HA 0.160 4.900 4.740 -0.000 0.000 0.204 125 N C 0.687 176.206 175.510 0.014 0.000 1.124 125 N CA -0.437 52.624 53.050 0.018 0.000 0.838 125 N CB 0.092 38.594 38.487 0.025 0.000 0.994 125 N HN 0.180 nan 8.380 nan 0.000 0.489 126 I N 1.620 122.201 120.570 0.019 0.000 2.710 126 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 126 I C -0.262 175.851 176.117 -0.006 0.000 1.181 126 I CA -0.106 61.205 61.300 0.018 0.000 1.430 126 I CB 0.682 38.698 38.000 0.027 0.000 1.367 126 I HN -0.216 nan 8.210 nan 0.000 0.577 127 V N 8.987 128.891 119.914 -0.016 0.000 2.385 127 V HA 0.268 4.388 4.120 -0.000 0.000 0.269 127 V C 0.278 176.353 176.094 -0.031 0.000 1.043 127 V CA -0.225 62.054 62.300 -0.034 0.000 0.906 127 V CB 0.926 32.715 31.823 -0.057 0.000 0.995 127 V HN 0.444 nan 8.190 nan 0.000 0.467 128 I N 4.887 125.438 120.570 -0.031 0.000 2.339 128 I HA 0.675 4.845 4.170 -0.000 0.000 0.290 128 I C 0.398 176.500 176.117 -0.025 0.000 0.994 128 I CA -0.277 61.007 61.300 -0.027 0.000 1.191 128 I CB 1.614 39.604 38.000 -0.017 0.000 1.343 128 I HN 0.637 nan 8.210 nan 0.000 0.458 129 A N 6.637 129.431 122.820 -0.042 0.000 2.320 129 A HA 0.837 5.157 4.320 -0.000 0.000 0.334 129 A C -1.155 176.445 177.584 0.027 0.000 1.147 129 A CA -0.525 51.490 52.037 -0.036 0.000 0.820 129 A CB 1.521 20.441 19.000 -0.134 0.000 1.218 129 A HN 0.611 nan 8.150 nan 0.000 0.482 130 L N 1.566 122.866 121.223 0.129 0.000 2.349 130 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 130 L C 0.001 177.034 176.870 0.271 0.000 0.996 130 L CA 0.097 55.104 54.840 0.279 0.000 0.825 130 L CB 1.852 44.184 42.059 0.454 0.000 1.243 130 L HN 0.615 nan 8.230 nan 0.000 0.412 131 S N 3.451 119.239 115.700 0.147 0.000 2.433 131 S HA 0.733 5.203 4.470 -0.000 0.000 0.310 131 S C 0.110 174.598 174.600 -0.185 0.000 1.097 131 S CA -0.239 57.934 58.200 -0.044 0.000 1.103 131 S CB 0.807 63.924 63.200 -0.138 0.000 0.992 131 S HN 0.946 nan 8.310 nan 0.000 0.469 132 G N 4.307 112.930 108.800 -0.296 0.000 2.663 132 G HA2 0.259 4.219 3.960 -0.000 0.000 0.320 132 G HA3 0.259 4.219 3.960 -0.000 0.000 0.320 132 G C -0.080 174.543 174.900 -0.462 0.000 0.937 132 G CA -0.588 44.021 45.100 -0.818 0.000 1.332 132 G HN 0.700 nan 8.290 nan 0.000 0.461 133 N N 1.156 119.602 118.700 -0.424 0.000 2.434 133 N HA 0.276 5.016 4.740 -0.000 0.000 0.266 133 N C 0.717 176.133 175.510 -0.158 0.000 1.223 133 N CA -0.412 52.505 53.050 -0.221 0.000 0.972 133 N CB 0.452 38.851 38.487 -0.147 0.000 1.207 133 N HN 0.459 nan 8.380 nan 0.000 0.525 134 K N -0.721 119.609 120.400 -0.117 0.000 3.167 134 K HA -0.188 4.132 4.320 -0.000 0.000 0.272 134 K C 0.215 176.763 176.600 -0.087 0.000 1.137 134 K CA 0.585 56.817 56.287 -0.091 0.000 0.800 134 K CB -2.039 30.433 32.500 -0.047 0.000 1.253 134 K HN 0.534 nan 8.250 nan 0.000 0.497 135 A N 1.488 124.246 122.820 -0.103 0.000 2.125 135 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 135 A C 1.894 179.432 177.584 -0.078 0.000 1.156 135 A CA 1.699 53.688 52.037 -0.080 0.000 0.671 135 A CB -0.249 18.699 19.000 -0.088 0.000 0.794 135 A HN 0.622 nan 8.150 nan 0.000 0.459 136 D N 0.127 120.469 120.400 -0.097 0.000 2.310 136 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 136 D C 1.008 177.269 176.300 -0.066 0.000 0.965 136 D CA 0.606 54.550 54.000 -0.094 0.000 0.879 136 D CB -0.302 40.420 40.800 -0.129 0.000 0.921 136 D HN 0.495 nan 8.370 nan 0.000 0.510 137 L N 0.802 121.994 121.223 -0.053 0.000 2.928 137 L HA 0.329 4.669 4.340 -0.000 0.000 0.236 137 L C 2.021 178.880 176.870 -0.019 0.000 1.290 137 L CA -0.369 54.453 54.840 -0.030 0.000 1.099 137 L CB 0.192 42.240 42.059 -0.019 0.000 1.437 137 L HN -0.043 nan 8.230 nan 0.000 0.493 138 A N 1.179 123.984 122.820 -0.025 0.000 2.070 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 138 A C 2.031 179.611 177.584 -0.008 0.000 1.159 138 A CA 1.590 53.618 52.037 -0.014 0.000 0.656 138 A CB -0.433 18.552 19.000 -0.025 0.000 0.800 138 A HN 0.725 nan 8.150 nan 0.000 0.453 139 N N -0.288 118.406 118.700 -0.010 0.000 2.550 139 N HA -0.095 4.644 4.740 -0.000 0.000 0.186 139 N C 0.579 176.090 175.510 0.002 0.000 1.110 139 N CA 0.872 53.919 53.050 -0.005 0.000 0.912 139 N CB -0.135 38.348 38.487 -0.007 0.000 0.968 139 N HN 0.524 nan 8.380 nan 0.000 0.448 140 K N 0.395 120.798 120.400 0.004 0.000 2.564 140 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 140 K C -0.017 176.593 176.600 0.016 0.000 1.053 140 K CA -0.504 55.790 56.287 0.011 0.000 1.072 140 K CB 1.119 33.627 32.500 0.014 0.000 0.822 140 K HN 0.081 nan 8.250 nan 0.000 0.497 141 R N 0.905 121.414 120.500 0.015 0.000 2.585 141 R HA 0.009 4.349 4.340 -0.000 0.000 0.275 141 R C 0.341 176.653 176.300 0.019 0.000 1.018 141 R CA 0.627 56.740 56.100 0.021 0.000 1.072 141 R CB 0.549 30.863 30.300 0.023 0.000 0.953 141 R HN 0.233 nan 8.270 nan 0.000 0.419 142 A N 4.314 127.146 122.820 0.020 0.000 2.427 142 A HA 0.224 4.544 4.320 -0.000 0.000 0.225 142 A C -0.597 176.972 177.584 -0.026 0.000 1.257 142 A CA -0.193 51.851 52.037 0.011 0.000 0.985 142 A CB 0.844 19.861 19.000 0.028 0.000 1.136 142 A HN 0.387 nan 8.150 nan 0.000 0.538 143 V N 1.665 121.549 119.914 -0.049 0.000 2.376 143 V HA 0.246 4.365 4.120 -0.000 0.000 0.287 143 V C -0.841 175.177 176.094 -0.126 0.000 1.015 143 V CA -0.858 61.321 62.300 -0.201 0.000 0.834 143 V CB 1.225 32.807 31.823 -0.403 0.000 1.001 143 V HN 0.471 nan 8.190 nan 0.000 0.428 144 D N 2.476 122.804 120.400 -0.121 0.000 2.493 144 D HA -0.009 4.631 4.640 -0.000 0.000 0.240 144 D C 0.845 177.153 176.300 0.012 0.000 1.142 144 D CA 0.182 54.170 54.000 -0.019 0.000 0.872 144 D CB 0.596 41.384 40.800 -0.019 0.000 1.173 144 D HN 0.415 nan 8.370 nan 0.000 0.467 145 F N 2.840 122.799 119.950 0.014 0.000 2.095 145 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 145 F C 2.034 177.884 175.800 0.083 0.000 1.104 145 F CA 1.393 59.459 58.000 0.110 0.000 1.232 145 F CB 0.045 39.119 39.000 0.123 0.000 0.987 145 F HN 0.462 nan 8.300 nan 0.000 0.475 146 Q N 0.582 120.492 119.800 0.183 0.000 2.170 146 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 146 Q C 2.122 178.074 176.000 -0.080 0.000 0.976 146 Q CA 1.760 57.598 55.803 0.059 0.000 0.858 146 Q CB -0.582 28.235 28.738 0.131 0.000 0.907 146 Q HN 0.631 nan 8.270 nan 0.000 0.433 147 E N 0.612 120.764 120.200 -0.080 0.000 2.077 147 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 147 E C 1.936 178.457 176.600 -0.131 0.000 0.989 147 E CA 0.970 57.324 56.400 -0.077 0.000 0.800 147 E CB -0.054 29.608 29.700 -0.064 0.000 0.746 147 E HN 0.320 nan 8.360 nan 0.000 0.452 148 A N 1.200 123.819 122.820 -0.335 0.000 1.930 148 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 148 A C 2.130 179.252 177.584 -0.770 0.000 1.175 148 A CA 1.625 53.345 52.037 -0.529 0.000 0.627 148 A CB -0.410 18.109 19.000 -0.801 0.000 0.815 148 A HN 0.119 nan 8.150 nan 0.000 0.443 149 Q N 0.111 119.458 119.800 -0.755 0.000 2.084 149 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 149 Q C 2.255 178.121 176.000 -0.223 0.000 0.978 149 Q CA 2.253 57.770 55.803 -0.478 0.000 0.844 149 Q CB -0.522 28.050 28.738 -0.276 0.000 0.898 149 Q HN 0.555 nan 8.270 nan 0.000 0.426 150 S N -1.157 114.456 115.700 -0.145 0.000 2.356 150 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 150 S C 1.833 176.393 174.600 -0.067 0.000 1.032 150 S CA 1.186 59.344 58.200 -0.069 0.000 1.005 150 S CB -0.699 62.485 63.200 -0.027 0.000 0.867 150 S HN 0.658 nan 8.310 nan 0.000 0.449 151 Y N 2.156 122.370 120.300 -0.144 0.000 2.128 151 Y HA -0.092 4.460 4.550 0.004 0.000 0.284 151 Y C 2.370 178.189 175.900 -0.136 0.000 1.154 151 Y CA 1.513 59.537 58.100 -0.126 0.000 1.149 151 Y CB -1.043 37.354 38.460 -0.105 0.000 0.976 151 Y HN 0.298 nan 8.280 nan 0.000 0.505 152 A N 0.186 122.819 122.820 -0.312 0.000 1.902 152 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 152 A C 1.949 179.392 177.584 -0.235 0.000 1.181 152 A CA 1.935 53.789 52.037 -0.306 0.000 0.623 152 A CB -0.853 18.070 19.000 -0.129 0.000 0.818 152 A HN 0.563 nan 8.150 nan 0.000 0.443 153 D N 0.356 120.658 120.400 -0.162 0.000 2.097 153 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 153 D C 1.206 177.426 176.300 -0.134 0.000 0.989 153 D CA 1.422 55.359 54.000 -0.106 0.000 0.827 153 D CB -0.456 40.306 40.800 -0.063 0.000 0.966 153 D HN 0.368 nan 8.370 nan 0.000 0.456 154 D N 0.109 120.407 120.400 -0.170 0.000 2.264 154 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 154 D C 0.789 176.968 176.300 -0.201 0.000 0.966 154 D CA 0.714 54.619 54.000 -0.159 0.000 0.864 154 D CB -0.336 40.378 40.800 -0.142 0.000 0.933 154 D HN 0.240 nan 8.370 nan 0.000 0.499 155 N N -0.686 117.829 118.700 -0.308 0.000 2.204 155 N HA 0.080 4.820 4.740 -0.000 0.000 0.219 155 N C -0.708 174.681 175.510 -0.201 0.000 1.151 155 N CA -0.018 52.855 53.050 -0.295 0.000 0.867 155 N CB 0.736 38.921 38.487 -0.503 0.000 1.043 155 N HN -0.269 nan 8.380 nan 0.000 0.516 156 S N 0.593 116.200 115.700 -0.154 0.000 3.608 156 S HA -0.158 4.312 4.470 -0.000 0.000 0.382 156 S C -0.441 174.108 174.600 -0.084 0.000 0.945 156 S CA 0.415 58.557 58.200 -0.096 0.000 1.256 156 S CB -1.546 61.611 63.200 -0.072 0.000 0.913 156 S HN 0.320 nan 8.310 nan 0.000 0.518 157 L N 0.627 121.797 121.223 -0.088 0.000 2.346 157 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 157 L C 0.283 177.164 176.870 0.018 0.000 1.007 157 L CA -0.767 54.051 54.840 -0.037 0.000 0.818 157 L CB 1.585 43.622 42.059 -0.036 0.000 1.284 157 L HN 0.301 nan 8.230 nan 0.000 0.424 158 L N 3.196 124.436 121.223 0.028 0.000 2.295 158 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 158 L C -0.991 175.944 176.870 0.107 0.000 1.079 158 L CA -0.213 54.650 54.840 0.038 0.000 0.830 158 L CB 0.334 42.382 42.059 -0.018 0.000 1.200 158 L HN 0.435 nan 8.230 nan 0.000 0.438 159 F N 6.759 126.693 119.950 -0.027 0.000 2.443 159 F HA 0.693 5.219 4.527 -0.002 0.000 0.335 159 F C -0.679 175.119 175.800 -0.003 0.000 1.104 159 F CA -0.789 57.205 58.000 -0.009 0.000 1.013 159 F CB 1.318 40.311 39.000 -0.012 0.000 1.136 159 F HN 0.343 nan 8.300 nan 0.000 0.470 160 M N 4.733 123.839 119.600 -0.823 0.000 2.413 160 M HA 0.251 4.731 4.480 -0.000 0.000 0.287 160 M C -1.138 174.691 176.300 -0.786 0.000 1.186 160 M CA -0.660 54.195 55.300 -0.741 0.000 0.927 160 M CB 2.728 35.131 32.600 -0.328 0.000 1.715 160 M HN 0.535 nan 8.290 nan 0.000 0.478 161 E N 1.787 121.664 120.200 -0.538 0.000 2.331 161 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 161 E C -0.445 176.028 176.600 -0.213 0.000 1.036 161 E CA -0.048 56.185 56.400 -0.278 0.000 0.864 161 E CB 1.635 31.321 29.700 -0.023 0.000 1.035 161 E HN 0.680 nan 8.360 nan 0.000 0.408 162 T N -1.264 113.176 114.554 -0.191 0.000 2.883 162 T HA 0.510 4.859 4.350 -0.000 0.000 0.296 162 T C -0.605 174.009 174.700 -0.144 0.000 1.117 162 T CA -0.932 61.074 62.100 -0.158 0.000 1.006 162 T CB 1.811 70.585 68.868 -0.157 0.000 1.191 162 T HN 0.219 nan 8.240 nan 0.000 0.508 163 S N -0.357 115.260 115.700 -0.137 0.000 2.775 163 S HA 0.595 5.065 4.470 -0.000 0.000 0.277 163 S C 1.074 175.559 174.600 -0.191 0.000 1.156 163 S CA -0.129 57.969 58.200 -0.169 0.000 1.081 163 S CB 0.564 63.654 63.200 -0.182 0.000 1.054 163 S HN 1.150 nan 8.310 nan 0.000 0.482 164 A N 4.863 127.571 122.820 -0.187 0.000 1.972 164 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 164 A C 1.982 179.271 177.584 -0.492 0.000 1.169 164 A CA 1.600 53.543 52.037 -0.156 0.000 0.635 164 A CB -0.414 18.608 19.000 0.038 0.000 0.810 164 A HN 0.803 nan 8.150 nan 0.000 0.446 165 K N -0.437 119.414 120.400 -0.914 0.000 2.057 165 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 165 K C 1.992 178.207 176.600 -0.642 0.000 1.050 165 K CA 1.955 57.360 56.287 -1.470 0.000 0.935 165 K CB -0.183 31.637 32.500 -1.134 0.000 0.715 165 K HN 0.607 nan 8.250 nan 0.000 0.439 166 T N -3.114 111.215 114.554 -0.375 0.000 3.037 166 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 166 T C 0.971 175.585 174.700 -0.144 0.000 1.079 166 T CA 0.798 62.770 62.100 -0.213 0.000 1.067 166 T CB 0.100 68.870 68.868 -0.163 0.000 0.948 166 T HN 0.381 nan 8.240 nan 0.000 0.496 167 S N -0.127 115.487 115.700 -0.143 0.000 2.541 167 S HA -0.216 4.253 4.470 -0.000 0.000 0.262 167 S C 0.204 174.767 174.600 -0.062 0.000 1.321 167 S CA 0.499 58.654 58.200 -0.075 0.000 1.243 167 S CB -2.728 60.445 63.200 -0.044 0.000 1.531 167 S HN 0.808 nan 8.310 nan 0.000 0.656 168 M N 2.566 122.113 119.600 -0.088 0.000 2.338 168 M HA 0.152 4.632 4.480 -0.000 0.000 0.360 168 M C 0.623 176.877 176.300 -0.078 0.000 1.547 168 M CA 1.459 56.711 55.300 -0.081 0.000 1.001 168 M CB -0.383 32.158 32.600 -0.098 0.000 2.008 168 M HN 0.427 nan 8.290 nan 0.000 0.464 169 N N 2.038 120.701 118.700 -0.062 0.000 2.732 169 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 169 N C 0.511 175.991 175.510 -0.051 0.000 1.097 169 N CA 1.030 54.041 53.050 -0.066 0.000 0.812 169 N CB -1.585 36.838 38.487 -0.107 0.000 1.148 169 N HN 0.568 nan 8.380 nan 0.000 0.572 170 V N 0.386 120.295 119.914 -0.008 0.000 2.255 170 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 170 V C 2.036 178.215 176.094 0.142 0.000 1.038 170 V CA 2.173 64.509 62.300 0.059 0.000 1.008 170 V CB -0.416 31.463 31.823 0.093 0.000 0.645 170 V HN 0.456 nan 8.190 nan 0.000 0.449 171 N N -0.230 118.567 118.700 0.162 0.000 2.166 171 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 171 N C 1.818 177.407 175.510 0.132 0.000 1.019 171 N CA 1.293 54.482 53.050 0.232 0.000 0.856 171 N CB -0.073 38.533 38.487 0.199 0.000 0.993 171 N HN 0.515 nan 8.380 nan 0.000 0.426 172 E N 1.106 121.339 120.200 0.056 0.000 2.077 172 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 172 E C 1.846 178.421 176.600 -0.042 0.000 0.989 172 E CA 0.598 57.005 56.400 0.012 0.000 0.800 172 E CB -0.071 29.619 29.700 -0.017 0.000 0.746 172 E HN 0.370 nan 8.360 nan 0.000 0.452 173 I N -0.511 119.988 120.570 -0.118 0.000 2.315 173 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 173 I C 1.355 177.268 176.117 -0.340 0.000 1.117 173 I CA 0.950 62.102 61.300 -0.246 0.000 1.404 173 I CB 0.069 37.860 38.000 -0.348 0.000 1.071 173 I HN 0.061 nan 8.210 nan 0.000 0.419 174 F N -0.037 119.671 119.950 -0.403 0.000 2.186 174 F HA -0.230 4.297 4.527 0.001 0.000 0.299 174 F C 2.394 178.110 175.800 -0.140 0.000 1.090 174 F CA 1.148 58.803 58.000 -0.574 0.000 1.307 174 F CB -0.437 37.722 39.000 -1.403 0.000 1.019 174 F HN 0.046 nan 8.300 nan 0.000 0.489 175 M N -0.307 119.380 119.600 0.146 0.000 2.175 175 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 175 M C 2.522 178.893 176.300 0.119 0.000 1.063 175 M CA 1.438 56.857 55.300 0.198 0.000 1.119 175 M CB -1.740 30.956 32.600 0.160 0.000 1.377 175 M HN 0.172 nan 8.290 nan 0.000 0.415 176 A N 0.321 123.163 122.820 0.037 0.000 1.933 176 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 176 A C 2.274 179.860 177.584 0.005 0.000 1.175 176 A CA 1.265 53.306 52.037 0.006 0.000 0.628 176 A CB -0.763 18.216 19.000 -0.035 0.000 0.814 176 A HN 0.439 nan 8.150 nan 0.000 0.444 177 I N -0.375 120.193 120.570 -0.003 0.000 2.202 177 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 177 I C 2.990 179.146 176.117 0.063 0.000 1.091 177 I CA 0.957 62.258 61.300 0.002 0.000 1.368 177 I CB -0.347 37.629 38.000 -0.041 0.000 1.058 177 I HN 0.342 nan 8.210 nan 0.000 0.410 178 A N 0.721 123.680 122.820 0.231 0.000 1.917 178 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 178 A C 2.363 179.973 177.584 0.044 0.000 1.182 178 A CA 2.218 54.359 52.037 0.173 0.000 0.633 178 A CB -0.632 18.540 19.000 0.287 0.000 0.819 178 A HN 0.381 nan 8.150 nan 0.000 0.448 179 K N -0.817 119.618 120.400 0.059 0.000 2.147 179 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 179 K C 1.348 177.945 176.600 -0.004 0.000 1.049 179 K CA 1.290 57.597 56.287 0.033 0.000 0.936 179 K CB 0.008 32.530 32.500 0.037 0.000 0.722 179 K HN 0.184 nan 8.250 nan 0.000 0.446 180 K N 0.448 120.828 120.400 -0.032 0.000 2.426 180 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 180 K C 0.295 176.831 176.600 -0.107 0.000 1.028 180 K CA 0.185 56.440 56.287 -0.053 0.000 1.047 180 K CB 0.176 32.648 32.500 -0.047 0.000 0.821 180 K HN 0.184 nan 8.250 nan 0.000 0.513 181 L N 2.509 123.607 121.223 -0.209 0.000 2.350 181 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 181 L C -2.179 174.580 176.870 -0.186 0.000 1.099 181 L CA -2.094 52.505 54.840 -0.403 0.000 0.808 181 L CB 0.546 41.918 42.059 -1.146 0.000 1.149 181 L HN -0.227 nan 8.230 nan 0.000 0.442 182 P HA 0.004 nan 4.420 nan 0.000 0.260 182 P C -0.463 176.973 177.300 0.226 0.000 1.185 182 P CA 0.506 63.659 63.100 0.089 0.000 0.763 182 P CB 0.351 32.110 31.700 0.098 0.000 0.776 183 K N 1.702 122.197 120.400 0.158 0.000 2.521 183 K HA 0.118 4.438 4.320 -0.000 0.000 0.213 183 K C 0.101 176.752 176.600 0.085 0.000 1.223 183 K CA -0.432 55.949 56.287 0.157 0.000 1.013 183 K CB 0.243 32.836 32.500 0.155 0.000 1.017 183 K HN 0.365 nan 8.250 nan 0.000 0.591 184 N N 0.000 118.741 118.700 0.068 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.077 53.050 0.045 0.000 0.885 184 N CB 0.000 38.511 38.487 0.040 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667