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 1jfd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 0.867 122.083 121.223 -0.012 0.000 2.275 2 L HA 0.301 4.641 4.340 -0.000 0.000 0.215 2 L C 2.046 178.906 176.870 -0.018 0.000 1.119 2 L CA 1.195 56.021 54.840 -0.023 0.000 0.790 2 L CB -1.381 40.679 42.059 0.003 0.000 0.919 2 L HN 0.741 nan 8.230 nan 0.000 0.443 3 L N -1.107 120.115 121.223 -0.002 0.000 2.291 3 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 3 L C 1.099 177.964 176.870 -0.009 0.000 1.120 3 L CA 0.816 55.651 54.840 -0.009 0.000 0.799 3 L CB -0.467 41.597 42.059 0.008 0.000 0.925 3 L HN 0.384 nan 8.230 nan 0.000 0.446 4 N N -1.137 117.574 118.700 0.019 0.000 2.322 4 N HA 0.072 4.812 4.740 -0.000 0.000 0.194 4 N C -0.073 175.487 175.510 0.085 0.000 1.126 4 N CA -0.181 52.915 53.050 0.077 0.000 0.845 4 N CB 0.491 39.009 38.487 0.052 0.000 0.976 4 N HN -0.033 nan 8.380 nan 0.000 0.475 5 V N 2.386 122.302 119.914 0.004 0.000 2.572 5 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 5 V C -1.845 174.321 176.094 0.121 0.000 1.039 5 V CA -1.373 60.916 62.300 -0.020 0.000 1.055 5 V CB 0.784 32.537 31.823 -0.117 0.000 0.969 5 V HN 0.031 nan 8.190 nan 0.000 0.482 6 P HA 0.214 nan 4.420 nan 0.000 0.274 6 P C 0.344 177.861 177.300 0.363 0.000 1.246 6 P CA -0.230 63.082 63.100 0.354 0.000 0.795 6 P CB 0.712 32.593 31.700 0.302 0.000 1.006 7 A N 0.791 123.806 122.820 0.325 0.000 2.067 7 A HA 0.421 4.741 4.320 -0.000 0.000 0.217 7 A C 0.980 178.560 177.584 -0.006 0.000 1.156 7 A CA 1.593 53.728 52.037 0.163 0.000 0.683 7 A CB -1.032 18.037 19.000 0.115 0.000 0.808 7 A HN 0.698 nan 8.150 nan 0.000 0.455 8 G N -2.124 106.638 108.800 -0.063 0.000 2.325 8 G HA2 0.331 4.291 3.960 -0.000 0.000 0.297 8 G HA3 0.331 4.291 3.960 -0.000 0.000 0.297 8 G C 0.005 174.710 174.900 -0.324 0.000 1.448 8 G CA -0.158 44.710 45.100 -0.387 0.000 0.838 8 G HN -0.097 nan 8.290 nan 0.000 0.579 9 K N -0.791 119.332 120.400 -0.462 0.000 2.103 9 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 9 K C 0.085 176.579 176.600 -0.175 0.000 1.052 9 K CA 1.362 57.504 56.287 -0.241 0.000 0.945 9 K CB 0.295 32.644 32.500 -0.250 0.000 0.722 9 K HN 0.434 nan 8.250 nan 0.000 0.443 10 D N 0.251 120.531 120.400 -0.200 0.000 2.668 10 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 10 D C -0.924 175.279 176.300 -0.163 0.000 1.268 10 D CA -0.160 53.752 54.000 -0.148 0.000 0.842 10 D CB 0.130 40.873 40.800 -0.096 0.000 1.399 10 D HN -0.109 nan 8.370 nan 0.000 0.530 11 L N 2.634 123.725 121.223 -0.220 0.000 2.514 11 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 11 L C -0.899 175.881 176.870 -0.151 0.000 1.223 11 L CA -0.576 54.125 54.840 -0.232 0.000 0.864 11 L CB 0.652 42.470 42.059 -0.403 0.000 1.118 11 L HN 0.370 nan 8.230 nan 0.000 0.494 12 P HA 0.070 nan 4.420 nan 0.000 0.267 12 P C 0.459 177.713 177.300 -0.077 0.000 1.289 12 P CA 0.161 63.203 63.100 -0.098 0.000 0.866 12 P CB 0.585 32.251 31.700 -0.058 0.000 1.309 13 E N 0.382 120.541 120.200 -0.070 0.000 2.158 13 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 13 E C 0.224 176.800 176.600 -0.040 0.000 0.982 13 E CA 1.006 57.377 56.400 -0.048 0.000 0.823 13 E CB 0.033 29.712 29.700 -0.035 0.000 0.766 13 E HN 0.261 nan 8.360 nan 0.000 0.468 14 D N 0.405 120.759 120.400 -0.076 0.000 2.473 14 D HA 0.290 4.930 4.640 -0.000 0.000 0.253 14 D C -0.579 175.580 176.300 -0.235 0.000 1.233 14 D CA -0.451 53.491 54.000 -0.096 0.000 0.908 14 D CB 0.583 41.324 40.800 -0.097 0.000 1.170 14 D HN -0.018 nan 8.370 nan 0.000 0.558 15 I N -0.765 119.662 120.570 -0.238 0.000 3.108 15 I HA 0.622 4.792 4.170 -0.000 0.000 0.312 15 I C -1.344 174.571 176.117 -0.335 0.000 1.095 15 I CA -0.994 60.132 61.300 -0.289 0.000 1.000 15 I CB 2.020 39.932 38.000 -0.146 0.000 1.229 15 I HN 0.005 nan 8.210 nan 0.000 0.454 16 Y N 2.278 122.528 120.300 -0.082 0.000 2.352 16 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 16 Y C -0.234 175.587 175.900 -0.132 0.000 0.992 16 Y CA -1.123 56.918 58.100 -0.099 0.000 1.100 16 Y CB 2.107 40.510 38.460 -0.095 0.000 1.192 16 Y HN 0.270 nan 8.280 nan 0.000 0.458 17 V N 4.543 124.472 119.914 0.024 0.000 2.409 17 V HA 0.371 4.490 4.120 -0.000 0.000 0.291 17 V C -0.583 175.389 176.094 -0.203 0.000 1.020 17 V CA -1.051 61.178 62.300 -0.118 0.000 0.848 17 V CB 1.733 33.497 31.823 -0.099 0.000 0.990 17 V HN 0.501 nan 8.190 nan 0.000 0.430 18 V N 6.193 125.854 119.914 -0.421 0.000 2.432 18 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 18 V C 0.247 176.129 176.094 -0.353 0.000 1.046 18 V CA -0.393 61.627 62.300 -0.466 0.000 0.945 18 V CB 1.118 32.449 31.823 -0.820 0.000 0.992 18 V HN 0.542 nan 8.190 nan 0.000 0.471 19 I N 4.894 125.356 120.570 -0.181 0.000 2.371 19 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 19 I C 1.108 177.207 176.117 -0.030 0.000 1.028 19 I CA 0.391 61.636 61.300 -0.093 0.000 1.345 19 I CB 1.014 38.978 38.000 -0.060 0.000 1.407 19 I HN 0.765 nan 8.210 nan 0.000 0.501 20 E N 5.336 125.557 120.200 0.035 0.000 2.290 20 E HA 0.315 4.665 4.350 -0.000 0.000 0.199 20 E C -0.132 176.540 176.600 0.120 0.000 0.912 20 E CA 0.438 56.905 56.400 0.111 0.000 0.924 20 E CB 0.911 30.737 29.700 0.210 0.000 0.901 20 E HN 0.474 nan 8.360 nan 0.000 0.487 21 I N 2.262 122.882 120.570 0.083 0.000 2.478 21 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 21 I C -2.675 173.448 176.117 0.009 0.000 1.042 21 I CA -2.610 58.706 61.300 0.026 0.000 1.067 21 I CB 2.207 40.064 38.000 -0.239 0.000 1.233 21 I HN -0.235 nan 8.210 nan 0.000 0.431 22 P HA 0.224 nan 4.420 nan 0.000 0.274 22 P C -0.508 176.838 177.300 0.078 0.000 1.237 22 P CA -0.355 62.778 63.100 0.055 0.000 0.793 22 P CB 0.724 32.459 31.700 0.058 0.000 0.977 23 A N 1.669 124.538 122.820 0.082 0.000 2.425 23 A HA 0.187 4.507 4.320 -0.000 0.000 0.242 23 A C 0.365 177.993 177.584 0.073 0.000 1.077 23 A CA -0.087 52.016 52.037 0.110 0.000 0.781 23 A CB -1.291 17.763 19.000 0.090 0.000 1.020 23 A HN 0.751 nan 8.150 nan 0.000 0.494 24 N N -1.660 117.086 118.700 0.077 0.000 2.721 24 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 24 N C -0.069 175.369 175.510 -0.120 0.000 1.072 24 N CA 0.805 53.710 53.050 -0.243 0.000 0.710 24 N CB -1.316 36.971 38.487 -0.334 0.000 0.993 24 N HN 1.092 nan 8.380 nan 0.000 0.547 25 A N -0.565 122.291 122.820 0.061 0.000 2.248 25 A HA 0.562 4.882 4.320 -0.000 0.000 0.316 25 A C 0.208 177.872 177.584 0.133 0.000 1.101 25 A CA -0.573 51.519 52.037 0.092 0.000 0.875 25 A CB 0.697 19.779 19.000 0.138 0.000 1.207 25 A HN 0.168 nan 8.150 nan 0.000 0.504 26 D N 0.292 120.772 120.400 0.133 0.000 2.378 26 D HA 0.258 4.898 4.640 -0.000 0.000 0.238 26 D C -2.108 174.305 176.300 0.189 0.000 1.180 26 D CA -0.597 53.493 54.000 0.150 0.000 0.895 26 D CB 0.068 40.953 40.800 0.141 0.000 1.192 26 D HN 0.133 nan 8.370 nan 0.000 0.438 27 P HA 0.168 nan 4.420 nan 0.000 0.232 27 P C -0.538 176.861 177.300 0.164 0.000 1.738 27 P CA 0.249 63.480 63.100 0.219 0.000 0.948 27 P CB -0.390 31.438 31.700 0.213 0.000 1.943 28 I N 0.565 121.171 120.570 0.059 0.000 2.362 28 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 28 I C 0.710 176.660 176.117 -0.277 0.000 0.994 28 I CA -0.879 60.280 61.300 -0.235 0.000 1.158 28 I CB 1.819 39.553 38.000 -0.442 0.000 1.315 28 I HN -0.227 nan 8.210 nan 0.000 0.451 29 K N 6.795 127.037 120.400 -0.264 0.000 2.250 29 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 29 K C -1.223 175.267 176.600 -0.183 0.000 1.098 29 K CA -0.292 55.936 56.287 -0.097 0.000 0.916 29 K CB 0.367 32.883 32.500 0.027 0.000 1.209 29 K HN 0.348 nan 8.250 nan 0.000 0.461 30 Y N 1.472 121.782 120.300 0.016 0.000 2.403 30 Y HA 0.213 4.763 4.550 -0.000 0.000 0.323 30 Y C 0.598 176.547 175.900 0.081 0.000 1.226 30 Y CA -0.447 57.676 58.100 0.038 0.000 1.235 30 Y CB 1.224 39.708 38.460 0.040 0.000 1.248 30 Y HN 0.500 nan 8.280 nan 0.000 0.489 31 E N 0.363 120.742 120.200 0.298 0.000 2.352 31 E HA 0.429 4.779 4.350 -0.000 0.000 0.280 31 E C -1.893 174.803 176.600 0.160 0.000 0.930 31 E CA -0.880 55.632 56.400 0.187 0.000 0.765 31 E CB 1.413 31.176 29.700 0.105 0.000 1.219 31 E HN 0.271 nan 8.360 nan 0.000 0.434 32 I N 2.580 123.215 120.570 0.109 0.000 2.379 32 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 32 I C 0.088 176.155 176.117 -0.084 0.000 1.063 32 I CA -0.190 61.158 61.300 0.080 0.000 1.351 32 I CB 0.135 38.241 38.000 0.176 0.000 1.410 32 I HN 0.773 nan 8.210 nan 0.000 0.505 33 D N 6.925 127.216 120.400 -0.182 0.000 2.417 33 D HA -0.013 4.627 4.640 -0.000 0.000 0.250 33 D C 1.030 177.183 176.300 -0.246 0.000 1.166 33 D CA 0.055 53.791 54.000 -0.441 0.000 0.881 33 D CB 0.996 41.192 40.800 -1.006 0.000 1.164 33 D HN 0.201 nan 8.370 nan 0.000 0.467 34 K N 3.067 123.329 120.400 -0.230 0.000 2.362 34 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 34 K C 1.260 177.793 176.600 -0.112 0.000 1.046 34 K CA 0.700 56.894 56.287 -0.155 0.000 0.952 34 K CB 0.154 32.559 32.500 -0.157 0.000 0.753 34 K HN 0.589 nan 8.250 nan 0.000 0.466 35 E N 0.185 120.303 120.200 -0.135 0.000 2.086 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 35 E C 1.908 178.480 176.600 -0.046 0.000 0.975 35 E CA 1.300 57.651 56.400 -0.083 0.000 0.813 35 E CB 0.148 29.797 29.700 -0.086 0.000 0.768 35 E HN 0.318 nan 8.360 nan 0.000 0.457 36 S N -1.469 114.201 115.700 -0.049 0.000 2.497 36 S HA 0.241 4.711 4.470 -0.000 0.000 0.221 36 S C 1.655 176.274 174.600 0.032 0.000 1.037 36 S CA 0.734 58.946 58.200 0.020 0.000 0.920 36 S CB 0.868 64.127 63.200 0.099 0.000 0.800 36 S HN 0.285 nan 8.310 nan 0.000 0.505 37 G N 1.204 110.010 108.800 0.011 0.000 2.176 37 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.253 37 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.253 37 G C 0.264 175.209 174.900 0.075 0.000 0.979 37 G CA 0.062 45.182 45.100 0.034 0.000 0.641 37 G HN 1.245 nan 8.290 nan 0.000 0.530 38 A N -0.480 122.423 122.820 0.139 0.000 2.286 38 A HA 0.788 5.108 4.320 -0.000 0.000 0.286 38 A C 0.234 177.994 177.584 0.293 0.000 1.097 38 A CA -0.304 51.861 52.037 0.213 0.000 0.821 38 A CB 0.910 20.095 19.000 0.308 0.000 1.076 38 A HN 1.240 nan 8.150 nan 0.000 0.490 39 L N 1.678 123.026 121.223 0.208 0.000 2.325 39 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 39 L C -1.259 175.811 176.870 0.333 0.000 1.089 39 L CA 0.400 55.356 54.840 0.192 0.000 0.836 39 L CB -0.632 41.407 42.059 -0.034 0.000 1.184 39 L HN 0.491 nan 8.230 nan 0.000 0.444 40 F N 3.791 123.811 119.950 0.117 0.000 2.458 40 F HA 0.430 4.957 4.527 -0.000 0.000 0.330 40 F C 0.137 176.040 175.800 0.171 0.000 1.082 40 F CA -0.795 57.275 58.000 0.118 0.000 0.995 40 F CB 1.657 40.693 39.000 0.059 0.000 1.170 40 F HN -0.009 nan 8.300 nan 0.000 0.478 41 V N 3.405 123.426 119.914 0.179 0.000 2.427 41 V HA 0.031 4.151 4.120 -0.000 0.000 0.268 41 V C 0.597 176.669 176.094 -0.037 0.000 1.046 41 V CA -0.107 62.155 62.300 -0.063 0.000 0.970 41 V CB 0.927 32.603 31.823 -0.244 0.000 1.001 41 V HN 0.780 nan 8.190 nan 0.000 0.476 42 D N 4.508 124.875 120.400 -0.055 0.000 2.110 42 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 42 D C 0.908 177.157 176.300 -0.084 0.000 0.975 42 D CA 1.159 55.153 54.000 -0.011 0.000 0.839 42 D CB 0.437 41.254 40.800 0.027 0.000 0.996 42 D HN 0.754 nan 8.370 nan 0.000 0.464 43 R N -2.582 117.794 120.500 -0.207 0.000 2.829 43 R HA 0.246 4.586 4.340 -0.000 0.000 0.283 43 R C -1.578 174.499 176.300 -0.371 0.000 1.013 43 R CA -0.801 55.169 56.100 -0.217 0.000 0.848 43 R CB -0.266 30.009 30.300 -0.041 0.000 1.291 43 R HN -0.121 nan 8.270 nan 0.000 0.496 44 F N 1.811 121.753 119.950 -0.014 0.000 2.405 44 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 44 F C 0.783 176.592 175.800 0.016 0.000 1.121 44 F CA -0.735 57.260 58.000 -0.008 0.000 1.112 44 F CB 1.587 40.581 39.000 -0.009 0.000 1.126 44 F HN 0.243 nan 8.300 nan 0.000 0.481 45 M N 2.443 122.146 119.600 0.172 0.000 2.248 45 M HA 0.044 4.524 4.480 -0.000 0.000 0.345 45 M C 1.260 177.631 176.300 0.118 0.000 1.243 45 M CA 0.212 55.593 55.300 0.134 0.000 1.090 45 M CB 0.681 33.386 32.600 0.175 0.000 1.683 45 M HN 0.758 nan 8.290 nan 0.000 0.450 46 S N -0.483 115.253 115.700 0.059 0.000 2.501 46 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 46 S C 0.794 175.412 174.600 0.029 0.000 0.997 46 S CA 0.163 58.387 58.200 0.040 0.000 0.919 46 S CB -0.554 62.653 63.200 0.011 0.000 0.778 46 S HN 0.816 nan 8.310 nan 0.000 0.523 47 T N -0.002 114.567 114.554 0.024 0.000 2.934 47 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 47 T C 0.063 174.800 174.700 0.061 0.000 1.005 47 T CA -0.486 61.626 62.100 0.020 0.000 1.041 47 T CB 1.564 70.421 68.868 -0.017 0.000 1.042 47 T HN 0.238 nan 8.240 nan 0.000 0.505 48 A N 3.198 126.054 122.820 0.059 0.000 3.091 48 A HA 0.563 4.883 4.320 -0.000 0.000 0.264 48 A C 0.165 177.814 177.584 0.107 0.000 1.673 48 A CA -0.612 51.481 52.037 0.093 0.000 1.362 48 A CB -1.058 17.988 19.000 0.077 0.000 1.137 48 A HN 0.836 nan 8.150 nan 0.000 0.617 49 M N 0.580 120.257 119.600 0.128 0.000 2.658 49 M HA 0.731 5.211 4.480 -0.000 0.000 0.295 49 M C -0.993 175.442 176.300 0.225 0.000 1.248 49 M CA -0.667 54.691 55.300 0.097 0.000 0.843 49 M CB 2.409 35.046 32.600 0.061 0.000 1.749 49 M HN 0.544 nan 8.290 nan 0.000 0.464 50 F N -1.256 118.797 119.950 0.172 0.000 2.599 50 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 50 F C -1.505 174.133 175.800 -0.269 0.000 1.076 50 F CA -1.381 56.664 58.000 0.076 0.000 0.937 50 F CB 0.514 39.554 39.000 0.068 0.000 1.282 50 F HN 0.349 nan 8.300 nan 0.000 0.460 51 Y N 2.467 122.634 120.300 -0.221 0.000 2.544 51 Y HA 0.241 4.791 4.550 -0.000 0.000 0.330 51 Y C -1.609 174.135 175.900 -0.260 0.000 1.136 51 Y CA -1.051 56.624 58.100 -0.708 0.000 1.417 51 Y CB 0.490 38.715 38.460 -0.391 0.000 1.229 51 Y HN 0.437 nan 8.280 nan 0.000 0.532 52 P HA -0.048 nan 4.420 nan 0.000 0.226 52 P C -0.410 176.935 177.300 0.074 0.000 1.153 52 P CA 1.029 64.109 63.100 -0.034 0.000 0.777 52 P CB 0.350 31.979 31.700 -0.120 0.000 0.794 53 C N -2.174 117.170 119.300 0.074 0.000 3.285 53 C HA 0.344 4.804 4.460 -0.000 0.000 0.320 53 C C -0.181 174.889 174.990 0.133 0.000 1.411 53 C CA -1.106 57.976 59.018 0.108 0.000 1.429 53 C CB 1.314 29.127 27.740 0.122 0.000 1.812 53 C HN 0.062 nan 8.230 nan 0.000 0.454 54 N N 0.637 119.397 118.700 0.101 0.000 2.508 54 N HA 0.233 4.973 4.740 -0.000 0.000 0.264 54 N C -1.248 174.350 175.510 0.146 0.000 1.216 54 N CA 0.208 53.310 53.050 0.088 0.000 0.943 54 N CB 0.638 39.151 38.487 0.043 0.000 1.113 54 N HN 0.739 nan 8.380 nan 0.000 0.447 55 Y N -0.216 120.051 120.300 -0.056 0.000 2.391 55 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 55 Y C 0.036 175.927 175.900 -0.016 0.000 0.965 55 Y CA -0.404 57.678 58.100 -0.030 0.000 1.067 55 Y CB 1.232 39.588 38.460 -0.174 0.000 1.199 55 Y HN 0.622 nan 8.280 nan 0.000 0.450 56 G N 3.252 111.779 108.800 -0.455 0.000 2.772 56 G HA2 0.463 4.423 3.960 -0.000 0.000 0.284 56 G HA3 0.463 4.423 3.960 -0.000 0.000 0.284 56 G C -2.092 172.645 174.900 -0.272 0.000 1.217 56 G CA -0.308 44.612 45.100 -0.299 0.000 0.831 56 G HN 0.822 nan 8.290 nan 0.000 0.523 57 Y N -1.627 118.543 120.300 -0.218 0.000 2.655 57 Y HA 0.805 5.355 4.550 -0.000 0.000 0.336 57 Y C -0.985 174.865 175.900 -0.082 0.000 1.154 57 Y CA -1.771 56.235 58.100 -0.157 0.000 1.055 57 Y CB 1.037 39.420 38.460 -0.129 0.000 1.295 57 Y HN 0.489 nan 8.280 nan 0.000 0.465 58 I N 2.741 123.341 120.570 0.050 0.000 2.331 58 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 58 I C -0.266 175.935 176.117 0.140 0.000 0.998 58 I CA -0.575 60.734 61.300 0.015 0.000 1.267 58 I CB 1.096 39.128 38.000 0.052 0.000 1.386 58 I HN 0.612 nan 8.210 nan 0.000 0.476 59 N N 4.861 123.583 118.700 0.037 0.000 2.482 59 N HA 0.077 4.817 4.740 -0.000 0.000 0.260 59 N C 0.186 175.754 175.510 0.098 0.000 1.236 59 N CA 0.504 53.575 53.050 0.035 0.000 0.938 59 N CB 0.253 38.630 38.487 -0.184 0.000 1.128 59 N HN 0.551 nan 8.380 nan 0.000 0.448 60 H N -1.597 117.590 119.070 0.194 0.000 2.903 60 H HA -0.140 4.416 4.556 -0.000 0.000 0.285 60 H C -0.478 174.965 175.328 0.192 0.000 1.231 60 H CA 1.149 57.300 56.048 0.172 0.000 1.135 60 H CB -2.441 27.471 29.762 0.250 0.000 1.328 60 H HN 0.666 nan 8.280 nan 0.000 0.388 61 T N -1.984 112.710 114.554 0.234 0.000 2.916 61 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 61 T C -0.242 174.512 174.700 0.090 0.000 1.055 61 T CA -1.118 61.095 62.100 0.188 0.000 1.009 61 T CB 3.125 72.109 68.868 0.195 0.000 1.118 61 T HN 0.134 nan 8.240 nan 0.000 0.497 62 L N 1.529 122.786 121.223 0.057 0.000 2.541 62 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 62 L C -0.432 176.447 176.870 0.015 0.000 0.966 62 L CA -0.118 54.733 54.840 0.018 0.000 0.871 62 L CB 2.001 44.058 42.059 -0.003 0.000 1.232 62 L HN 0.923 nan 8.230 nan 0.000 0.408 63 S N 4.201 119.906 115.700 0.007 0.000 2.645 63 S HA 0.433 4.903 4.470 -0.000 0.000 0.266 63 S C 1.376 175.971 174.600 -0.008 0.000 1.258 63 S CA -0.686 57.515 58.200 0.002 0.000 0.990 63 S CB 1.060 64.258 63.200 -0.002 0.000 0.967 63 S HN 0.708 nan 8.310 nan 0.000 0.556 64 L N 1.211 122.428 121.223 -0.010 0.000 2.191 64 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 64 L C 2.083 178.941 176.870 -0.020 0.000 1.103 64 L CA 1.074 55.906 54.840 -0.014 0.000 0.769 64 L CB -0.642 41.409 42.059 -0.014 0.000 0.908 64 L HN 0.717 nan 8.230 nan 0.000 0.438 65 D N -0.295 120.091 120.400 -0.023 0.000 2.348 65 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 65 D C 1.544 177.827 176.300 -0.029 0.000 0.970 65 D CA 1.032 55.015 54.000 -0.028 0.000 0.889 65 D CB 0.115 40.896 40.800 -0.032 0.000 0.912 65 D HN 0.308 nan 8.370 nan 0.000 0.524 66 G N -0.180 108.604 108.800 -0.027 0.000 2.194 66 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 66 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 66 G C -0.277 174.598 174.900 -0.041 0.000 0.987 66 G CA 0.192 45.273 45.100 -0.032 0.000 0.635 66 G HN 0.442 nan 8.290 nan 0.000 0.520 67 D N 1.189 121.564 120.400 -0.041 0.000 2.340 67 D HA 0.560 5.200 4.640 -0.000 0.000 0.243 67 D C -2.172 174.100 176.300 -0.046 0.000 0.988 67 D CA -1.375 52.588 54.000 -0.061 0.000 0.959 67 D CB 1.941 42.707 40.800 -0.057 0.000 1.226 67 D HN 0.103 nan 8.370 nan 0.000 0.509 68 P HA 0.016 nan 4.420 nan 0.000 0.272 68 P C -0.122 177.197 177.300 0.032 0.000 1.230 68 P CA -0.365 62.733 63.100 -0.003 0.000 0.788 68 P CB 0.591 32.287 31.700 -0.007 0.000 0.949 69 V N 2.680 122.635 119.914 0.068 0.000 2.458 69 V HA -0.049 4.071 4.120 -0.000 0.000 0.287 69 V C 0.650 176.770 176.094 0.044 0.000 1.009 69 V CA 0.468 62.798 62.300 0.050 0.000 1.091 69 V CB -0.922 30.934 31.823 0.054 0.000 0.960 69 V HN 0.614 nan 8.190 nan 0.000 0.476 70 D N 5.067 125.469 120.400 0.004 0.000 2.264 70 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 70 D C -0.428 175.822 176.300 -0.084 0.000 1.070 70 D CA -0.428 53.521 54.000 -0.085 0.000 0.912 70 D CB 1.705 42.424 40.800 -0.135 0.000 1.193 70 D HN 0.231 nan 8.370 nan 0.000 0.427 71 V N 0.731 120.545 119.914 -0.166 0.000 2.925 71 V HA 0.397 4.517 4.120 -0.000 0.000 0.311 71 V C -0.326 175.758 176.094 -0.016 0.000 1.104 71 V CA -1.005 61.261 62.300 -0.057 0.000 0.954 71 V CB 1.780 33.569 31.823 -0.056 0.000 1.022 71 V HN 0.486 nan 8.190 nan 0.000 0.427 72 L N 3.308 124.602 121.223 0.118 0.000 2.296 72 L HA 0.711 5.051 4.340 -0.000 0.000 0.286 72 L C -0.848 176.078 176.870 0.093 0.000 1.023 72 L CA -0.602 54.358 54.840 0.199 0.000 0.812 72 L CB 1.890 44.132 42.059 0.306 0.000 1.223 72 L HN 0.421 nan 8.230 nan 0.000 0.421 73 V N 4.508 124.455 119.914 0.055 0.000 2.409 73 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 73 V C -2.211 173.863 176.094 -0.034 0.000 1.017 73 V CA -1.501 60.787 62.300 -0.021 0.000 0.841 73 V CB 1.600 33.395 31.823 -0.047 0.000 1.003 73 V HN 0.564 nan 8.190 nan 0.000 0.426 74 P HA 0.406 nan 4.420 nan 0.000 0.279 74 P C -0.443 176.777 177.300 -0.135 0.000 1.239 74 P CA 0.099 63.169 63.100 -0.051 0.000 0.789 74 P CB 1.527 33.221 31.700 -0.011 0.000 0.933 75 T N -1.164 113.386 114.554 -0.007 0.000 2.864 75 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 75 T C -1.902 172.847 174.700 0.081 0.000 1.166 75 T CA -1.599 60.527 62.100 0.043 0.000 1.007 75 T CB 1.172 70.065 68.868 0.042 0.000 1.219 75 T HN 0.175 nan 8.240 nan 0.000 0.506 76 P HA 0.112 nan 4.420 nan 0.000 0.225 76 P C -0.707 176.251 177.300 -0.569 0.000 1.156 76 P CA 0.709 63.681 63.100 -0.214 0.000 0.787 76 P CB -0.024 31.556 31.700 -0.200 0.000 0.802 77 Y N -0.939 119.399 120.300 0.064 0.000 2.492 77 Y HA 0.448 4.998 4.550 -0.000 0.000 0.346 77 Y C -2.377 173.541 175.900 0.030 0.000 0.997 77 Y CA -3.039 55.083 58.100 0.037 0.000 1.025 77 Y CB 0.873 39.350 38.460 0.029 0.000 1.263 77 Y HN -0.271 nan 8.280 nan 0.000 0.454 78 P HA 0.118 nan 4.420 nan 0.000 0.266 78 P C -0.619 176.734 177.300 0.088 0.000 1.195 78 P CA 0.173 63.332 63.100 0.098 0.000 0.768 78 P CB 0.574 32.318 31.700 0.073 0.000 0.838 79 L N 1.768 123.026 121.223 0.058 0.000 2.431 79 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 79 L C 0.807 177.686 176.870 0.015 0.000 1.098 79 L CA -0.922 53.939 54.840 0.035 0.000 0.800 79 L CB 0.449 42.519 42.059 0.018 0.000 1.210 79 L HN 0.282 nan 8.230 nan 0.000 0.465 80 Q N 1.362 121.159 119.800 -0.005 0.000 2.288 80 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 80 Q C -2.409 173.563 176.000 -0.045 0.000 0.932 80 Q CA -1.470 54.318 55.803 -0.025 0.000 0.902 80 Q CB 1.196 29.914 28.738 -0.033 0.000 1.203 80 Q HN 0.135 nan 8.270 nan 0.000 0.415 81 P HA 0.145 nan 4.420 nan 0.000 0.268 81 P C 0.019 177.256 177.300 -0.105 0.000 1.204 81 P CA 0.835 63.872 63.100 -0.105 0.000 0.768 81 P CB 0.840 32.398 31.700 -0.236 0.000 0.842 82 G N 1.538 110.291 108.800 -0.079 0.000 2.176 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 82 G C 0.328 175.182 174.900 -0.077 0.000 0.979 82 G CA 0.268 45.326 45.100 -0.069 0.000 0.641 82 G HN 0.777 nan 8.290 nan 0.000 0.530 83 S N -0.988 114.666 115.700 -0.077 0.000 2.672 83 S HA 0.806 5.276 4.470 -0.000 0.000 0.276 83 S C -0.097 174.443 174.600 -0.101 0.000 1.207 83 S CA -0.267 57.886 58.200 -0.079 0.000 1.002 83 S CB 2.740 65.906 63.200 -0.056 0.000 0.998 83 S HN 1.049 nan 8.310 nan 0.000 0.542 84 V N 1.872 121.720 119.914 -0.110 0.000 2.540 84 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 84 V C -0.376 175.678 176.094 -0.067 0.000 1.035 84 V CA -0.729 61.495 62.300 -0.127 0.000 0.873 84 V CB 1.319 33.015 31.823 -0.213 0.000 0.992 84 V HN 0.943 nan 8.190 nan 0.000 0.428 85 I N 4.083 124.645 120.570 -0.014 0.000 2.465 85 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 85 I C 0.134 176.323 176.117 0.121 0.000 1.014 85 I CA -0.846 60.477 61.300 0.037 0.000 1.093 85 I CB 1.490 39.492 38.000 0.004 0.000 1.267 85 I HN 0.673 nan 8.210 nan 0.000 0.431 86 R N 6.764 127.358 120.500 0.157 0.000 2.316 86 R HA 0.449 4.789 4.340 -0.000 0.000 0.314 86 R C -1.369 174.965 176.300 0.056 0.000 1.069 86 R CA -0.067 56.100 56.100 0.113 0.000 0.959 86 R CB 0.333 30.667 30.300 0.056 0.000 0.987 86 R HN 0.742 nan 8.270 nan 0.000 0.446 87 C N 2.449 121.753 119.300 0.007 0.000 3.161 87 C HA 0.639 5.099 4.460 -0.000 0.000 0.330 87 C C -0.646 174.354 174.990 0.016 0.000 1.396 87 C CA -0.917 58.107 59.018 0.009 0.000 1.536 87 C CB 1.963 29.681 27.740 -0.036 0.000 1.978 87 C HN 0.877 nan 8.230 nan 0.000 0.454 88 R N 1.483 121.972 120.500 -0.018 0.000 2.514 88 R HA 0.426 4.766 4.340 -0.000 0.000 0.296 88 R C -2.982 173.292 176.300 -0.044 0.000 1.012 88 R CA -0.931 55.150 56.100 -0.031 0.000 0.897 88 R CB 1.985 32.247 30.300 -0.062 0.000 1.184 88 R HN 0.526 nan 8.270 nan 0.000 0.440 89 P HA 0.002 nan 4.420 nan 0.000 0.271 89 P C 0.274 177.564 177.300 -0.017 0.000 1.216 89 P CA -0.079 63.009 63.100 -0.020 0.000 0.771 89 P CB 1.493 33.184 31.700 -0.014 0.000 0.864 90 V N -0.431 119.481 119.914 -0.003 0.000 3.451 90 V HA 0.622 4.742 4.120 -0.000 0.000 0.288 90 V C 0.471 176.580 176.094 0.024 0.000 1.502 90 V CA 0.617 62.913 62.300 -0.007 0.000 1.026 90 V CB 0.191 31.994 31.823 -0.034 0.000 0.840 90 V HN 0.758 nan 8.190 nan 0.000 0.437 91 G N -0.693 108.149 108.800 0.070 0.000 2.342 91 G HA2 0.531 4.491 3.960 -0.000 0.000 0.297 91 G HA3 0.531 4.491 3.960 -0.000 0.000 0.297 91 G C -1.984 173.033 174.900 0.195 0.000 1.313 91 G CA 0.119 45.302 45.100 0.139 0.000 0.830 91 G HN 1.107 nan 8.290 nan 0.000 0.506 92 V N -0.482 119.591 119.914 0.265 0.000 2.851 92 V HA 0.764 4.884 4.120 -0.000 0.000 0.307 92 V C -1.653 174.490 176.094 0.082 0.000 1.129 92 V CA -0.879 61.519 62.300 0.163 0.000 0.932 92 V CB 1.739 33.599 31.823 0.062 0.000 1.024 92 V HN 1.261 nan 8.190 nan 0.000 0.426 93 L N 6.742 127.850 121.223 -0.191 0.000 2.257 93 L HA 0.617 4.957 4.340 -0.000 0.000 0.290 93 L C -0.114 176.524 176.870 -0.386 0.000 1.044 93 L CA 0.089 54.542 54.840 -0.644 0.000 0.810 93 L CB 0.897 42.421 42.059 -0.892 0.000 1.193 93 L HN 0.612 nan 8.230 nan 0.000 0.425 94 K N 6.412 126.616 120.400 -0.325 0.000 2.201 94 K HA 0.580 4.900 4.320 -0.000 0.000 0.278 94 K C -0.762 175.714 176.600 -0.208 0.000 1.027 94 K CA -0.168 55.997 56.287 -0.202 0.000 0.909 94 K CB 1.620 34.048 32.500 -0.120 0.000 1.062 94 K HN 0.713 nan 8.250 nan 0.000 0.465 95 M N 0.170 119.667 119.600 -0.171 0.000 2.716 95 M HA 0.361 4.841 4.480 -0.000 0.000 0.278 95 M C -0.757 175.478 176.300 -0.109 0.000 1.281 95 M CA -0.710 54.504 55.300 -0.144 0.000 0.814 95 M CB 2.729 35.218 32.600 -0.186 0.000 1.719 95 M HN 0.317 nan 8.290 nan 0.000 0.457 96 T N 0.613 115.112 114.554 -0.092 0.000 2.921 96 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 96 T C -1.563 172.938 174.700 -0.331 0.000 1.013 96 T CA -0.822 61.209 62.100 -0.115 0.000 0.990 96 T CB 1.428 70.323 68.868 0.045 0.000 1.023 96 T HN 0.767 nan 8.240 nan 0.000 0.447 97 D N 0.440 120.493 120.400 -0.579 0.000 2.801 97 D HA 0.281 4.920 4.640 -0.000 0.000 0.277 97 D C 1.153 176.592 176.300 -1.434 0.000 1.125 97 D CA -0.737 52.614 54.000 -1.083 0.000 1.102 97 D CB 0.334 40.779 40.800 -0.592 0.000 1.400 97 D HN 0.392 nan 8.370 nan 0.000 0.601 98 E N -0.217 119.155 120.200 -1.380 0.000 2.338 98 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 98 E C 1.152 177.593 176.600 -0.265 0.000 1.007 98 E CA 1.155 57.134 56.400 -0.703 0.000 0.849 98 E CB -0.360 29.095 29.700 -0.408 0.000 0.774 98 E HN 0.450 nan 8.360 nan 0.000 0.506 99 A N 0.506 123.157 122.820 -0.281 0.000 2.220 99 A HA 0.550 4.870 4.320 -0.000 0.000 0.211 99 A C 1.113 178.629 177.584 -0.115 0.000 1.176 99 A CA 0.666 52.615 52.037 -0.147 0.000 0.834 99 A CB 0.277 19.200 19.000 -0.129 0.000 0.868 99 A HN 0.537 nan 8.150 nan 0.000 0.488 100 G N -0.111 108.598 108.800 -0.152 0.000 2.260 100 G HA2 0.215 4.175 3.960 -0.000 0.000 0.250 100 G HA3 0.215 4.175 3.960 -0.000 0.000 0.250 100 G C -0.768 174.064 174.900 -0.113 0.000 1.340 100 G CA -0.276 44.770 45.100 -0.090 0.000 1.056 100 G HN 0.693 nan 8.290 nan 0.000 0.471 101 E N 0.003 120.159 120.200 -0.073 0.000 2.318 101 E HA 0.656 5.006 4.350 -0.000 0.000 0.265 101 E C -0.971 175.574 176.600 -0.091 0.000 1.069 101 E CA -0.388 55.966 56.400 -0.077 0.000 0.893 101 E CB 2.016 31.689 29.700 -0.046 0.000 1.076 101 E HN 0.441 nan 8.360 nan 0.000 0.414 102 D N -0.129 120.208 120.400 -0.106 0.000 2.579 102 D HA 0.650 5.290 4.640 -0.000 0.000 0.257 102 D C -1.974 174.251 176.300 -0.124 0.000 1.176 102 D CA -0.620 53.313 54.000 -0.111 0.000 0.914 102 D CB 2.176 42.895 40.800 -0.135 0.000 1.431 102 D HN 0.657 nan 8.370 nan 0.000 0.454 103 A N 1.499 124.246 122.820 -0.121 0.000 2.540 103 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 103 A C -1.517 175.992 177.584 -0.125 0.000 1.056 103 A CA -0.844 51.115 52.037 -0.130 0.000 0.700 103 A CB 1.599 20.553 19.000 -0.078 0.000 1.280 103 A HN 0.262 nan 8.150 nan 0.000 0.398 104 K N 2.721 123.024 120.400 -0.163 0.000 2.376 104 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 104 K C -0.793 175.795 176.600 -0.019 0.000 0.939 104 K CA -0.510 55.715 56.287 -0.103 0.000 0.809 104 K CB 1.911 34.283 32.500 -0.213 0.000 1.121 104 K HN 0.629 nan 8.250 nan 0.000 0.425 105 L N 2.098 123.336 121.223 0.025 0.000 2.439 105 L HA 0.406 4.746 4.340 -0.000 0.000 0.261 105 L C 0.004 176.940 176.870 0.109 0.000 1.153 105 L CA -0.711 54.166 54.840 0.061 0.000 0.808 105 L CB 1.298 43.377 42.059 0.033 0.000 1.126 105 L HN 0.223 nan 8.230 nan 0.000 0.460 106 V N 1.543 121.538 119.914 0.135 0.000 2.487 106 V HA 0.719 4.839 4.120 -0.000 0.000 0.298 106 V C -0.051 176.074 176.094 0.052 0.000 1.028 106 V CA -0.596 61.785 62.300 0.135 0.000 0.860 106 V CB 1.621 33.570 31.823 0.210 0.000 0.991 106 V HN 0.904 nan 8.190 nan 0.000 0.427 107 A N 4.308 127.132 122.820 0.007 0.000 2.414 107 A HA 0.950 5.270 4.320 -0.000 0.000 0.306 107 A C -0.656 176.868 177.584 -0.099 0.000 1.054 107 A CA -0.591 51.423 52.037 -0.038 0.000 0.724 107 A CB 2.093 21.071 19.000 -0.037 0.000 1.267 107 A HN 1.340 nan 8.150 nan 0.000 0.418 108 V N -1.008 118.821 119.914 -0.141 0.000 2.850 108 V HA 0.778 4.898 4.120 -0.000 0.000 0.315 108 V C -2.932 173.019 176.094 -0.237 0.000 1.064 108 V CA -2.818 59.306 62.300 -0.292 0.000 0.979 108 V CB 1.208 32.847 31.823 -0.307 0.000 1.039 108 V HN 0.636 nan 8.190 nan 0.000 0.452 109 P HA 0.096 nan 4.420 nan 0.000 0.266 109 P C -0.286 177.020 177.300 0.011 0.000 1.195 109 P CA 0.249 63.282 63.100 -0.112 0.000 0.768 109 P CB 0.058 31.701 31.700 -0.094 0.000 0.838 110 H N 1.971 121.025 119.070 -0.027 0.000 2.852 110 H HA 0.036 4.592 4.556 -0.000 0.000 0.362 110 H C 0.929 176.275 175.328 0.030 0.000 1.122 110 H CA 0.803 56.845 56.048 -0.009 0.000 1.419 110 H CB 0.766 30.515 29.762 -0.020 0.000 1.401 110 H HN 0.341 nan 8.280 nan 0.000 0.609 111 S N 3.492 119.065 115.700 -0.212 0.000 2.440 111 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 111 S C 1.848 176.529 174.600 0.135 0.000 1.010 111 S CA 0.685 58.865 58.200 -0.034 0.000 0.972 111 S CB 0.130 63.247 63.200 -0.138 0.000 0.774 111 S HN 0.533 nan 8.310 nan 0.000 0.501 112 K N 0.700 121.311 120.400 0.351 0.000 2.288 112 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 112 K C 1.461 178.148 176.600 0.144 0.000 1.048 112 K CA 0.551 56.971 56.287 0.221 0.000 0.956 112 K CB -0.309 32.301 32.500 0.183 0.000 0.746 112 K HN 0.300 nan 8.250 nan 0.000 0.461 113 L N -0.512 120.807 121.223 0.161 0.000 2.307 113 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 113 L C 0.710 177.654 176.870 0.124 0.000 1.099 113 L CA 0.443 55.356 54.840 0.122 0.000 0.816 113 L CB 0.107 42.237 42.059 0.119 0.000 0.952 113 L HN -0.070 nan 8.230 nan 0.000 0.455 114 S N -1.447 114.336 115.700 0.138 0.000 2.578 114 S HA 0.261 4.731 4.470 -0.000 0.000 0.285 114 S C -0.207 174.468 174.600 0.125 0.000 1.126 114 S CA -0.696 57.587 58.200 0.139 0.000 0.878 114 S CB 0.778 64.101 63.200 0.206 0.000 1.091 114 S HN 0.108 nan 8.310 nan 0.000 0.450 115 K N 2.473 122.920 120.400 0.078 0.000 2.387 115 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 115 K C 1.258 177.878 176.600 0.033 0.000 1.022 115 K CA -0.072 56.247 56.287 0.054 0.000 1.128 115 K CB 0.222 32.741 32.500 0.032 0.000 0.853 115 K HN 0.756 nan 8.250 nan 0.000 0.523 116 E N 0.450 120.643 120.200 -0.012 0.000 2.268 116 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 116 E C 0.160 176.554 176.600 -0.344 0.000 0.995 116 E CA 1.045 57.322 56.400 -0.205 0.000 0.836 116 E CB 0.152 29.637 29.700 -0.358 0.000 0.763 116 E HN 0.359 nan 8.360 nan 0.000 0.491 117 Y N -0.420 119.896 120.300 0.027 0.000 2.660 117 Y HA 0.170 4.720 4.550 -0.000 0.000 0.254 117 Y C 0.848 176.647 175.900 -0.168 0.000 1.176 117 Y CA -0.500 57.533 58.100 -0.111 0.000 1.195 117 Y CB 0.576 38.973 38.460 -0.104 0.000 1.190 117 Y HN -0.024 nan 8.280 nan 0.000 0.535 118 D N -0.256 120.175 120.400 0.051 0.000 2.178 118 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 118 D C 1.977 178.278 176.300 0.001 0.000 0.980 118 D CA 1.479 55.492 54.000 0.021 0.000 0.842 118 D CB -0.250 40.576 40.800 0.045 0.000 0.948 118 D HN 0.575 nan 8.370 nan 0.000 0.472 119 H N -0.489 118.573 119.070 -0.013 0.000 2.556 119 H HA 0.125 4.681 4.556 -0.000 0.000 0.268 119 H C 0.313 175.637 175.328 -0.007 0.000 0.996 119 H CA 0.043 56.080 56.048 -0.018 0.000 1.157 119 H CB -0.356 29.387 29.762 -0.032 0.000 1.355 119 H HN 0.123 nan 8.280 nan 0.000 0.597 120 I N 2.620 122.941 120.570 -0.415 0.000 2.337 120 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 120 I C 0.401 176.441 176.117 -0.129 0.000 1.041 120 I CA -0.366 60.769 61.300 -0.275 0.000 1.199 120 I CB 1.345 39.179 38.000 -0.276 0.000 1.370 120 I HN -0.071 nan 8.210 nan 0.000 0.470 121 K N 2.837 123.188 120.400 -0.081 0.000 2.370 121 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 121 K C 0.092 176.666 176.600 -0.044 0.000 1.070 121 K CA 0.305 56.559 56.287 -0.054 0.000 0.998 121 K CB 0.651 33.130 32.500 -0.035 0.000 0.911 121 K HN 0.472 nan 8.250 nan 0.000 0.533 122 D N -0.967 119.404 120.400 -0.048 0.000 2.626 122 D HA 0.030 4.670 4.640 -0.000 0.000 0.278 122 D C 0.511 176.774 176.300 -0.061 0.000 1.211 122 D CA -0.413 53.563 54.000 -0.039 0.000 0.903 122 D CB 2.472 43.257 40.800 -0.025 0.000 1.408 122 D HN -0.274 nan 8.370 nan 0.000 0.454 123 V N 1.769 121.650 119.914 -0.055 0.000 2.453 123 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 123 V C 1.224 177.201 176.094 -0.195 0.000 1.068 123 V CA 1.934 64.160 62.300 -0.123 0.000 1.070 123 V CB -0.373 31.421 31.823 -0.048 0.000 0.664 123 V HN 0.401 nan 8.190 nan 0.000 0.461 124 N N 0.086 118.715 118.700 -0.119 0.000 2.461 124 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 124 N C 1.024 176.481 175.510 -0.089 0.000 1.134 124 N CA 0.830 53.812 53.050 -0.114 0.000 0.878 124 N CB -0.027 38.422 38.487 -0.063 0.000 0.972 124 N HN 0.586 nan 8.380 nan 0.000 0.456 125 D N 0.162 120.512 120.400 -0.083 0.000 2.305 125 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 125 D C 0.732 176.996 176.300 -0.061 0.000 0.974 125 D CA 0.077 54.046 54.000 -0.053 0.000 0.871 125 D CB 0.594 41.358 40.800 -0.059 0.000 0.947 125 D HN 0.199 nan 8.370 nan 0.000 0.516 126 L N 1.967 123.124 121.223 -0.110 0.000 2.483 126 L HA 0.117 4.457 4.340 -0.000 0.000 0.276 126 L C -1.970 174.849 176.870 -0.086 0.000 1.213 126 L CA -1.388 53.389 54.840 -0.105 0.000 0.843 126 L CB -0.206 41.737 42.059 -0.193 0.000 1.107 126 L HN -0.247 nan 8.230 nan 0.000 0.487 127 P HA -0.045 nan 4.420 nan 0.000 0.268 127 P C 0.408 177.679 177.300 -0.048 0.000 1.204 127 P CA -0.162 62.925 63.100 -0.021 0.000 0.768 127 P CB 0.528 32.234 31.700 0.010 0.000 0.842 128 E N 3.525 123.700 120.200 -0.041 0.000 2.160 128 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 128 E C 1.378 177.976 176.600 -0.003 0.000 0.991 128 E CA 1.361 57.737 56.400 -0.039 0.000 0.810 128 E CB -0.329 29.358 29.700 -0.021 0.000 0.742 128 E HN 0.342 nan 8.360 nan 0.000 0.466 129 L N 0.918 122.146 121.223 0.009 0.000 2.017 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 129 L C 2.575 179.472 176.870 0.045 0.000 1.073 129 L CA 1.545 56.402 54.840 0.027 0.000 0.745 129 L CB -0.909 41.165 42.059 0.024 0.000 0.894 129 L HN 0.266 nan 8.230 nan 0.000 0.432 130 L N -0.125 121.120 121.223 0.036 0.000 2.012 130 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 130 L C 2.512 179.440 176.870 0.095 0.000 1.073 130 L CA 1.908 56.783 54.840 0.058 0.000 0.748 130 L CB -0.783 41.301 42.059 0.042 0.000 0.891 130 L HN 0.286 nan 8.230 nan 0.000 0.431 131 K N -0.659 119.759 120.400 0.029 0.000 2.063 131 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 131 K C 2.037 178.835 176.600 0.330 0.000 1.048 131 K CA 1.443 57.785 56.287 0.092 0.000 0.928 131 K CB -0.450 31.885 32.500 -0.276 0.000 0.713 131 K HN 0.494 nan 8.250 nan 0.000 0.442 132 A N 1.588 124.529 122.820 0.202 0.000 1.933 132 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 132 A C 2.078 179.799 177.584 0.227 0.000 1.175 132 A CA 1.324 53.489 52.037 0.213 0.000 0.628 132 A CB -0.388 18.688 19.000 0.126 0.000 0.814 132 A HN 0.332 nan 8.150 nan 0.000 0.444 133 Q N -0.547 119.358 119.800 0.175 0.000 2.079 133 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 133 Q C 2.035 178.156 176.000 0.201 0.000 0.974 133 Q CA 1.405 57.299 55.803 0.152 0.000 0.840 133 Q CB -0.286 28.496 28.738 0.073 0.000 0.898 133 Q HN 0.730 nan 8.270 nan 0.000 0.430 134 I N 0.738 121.457 120.570 0.248 0.000 2.179 134 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 134 I C 2.475 178.822 176.117 0.383 0.000 1.088 134 I CA 0.975 62.460 61.300 0.309 0.000 1.357 134 I CB -0.476 37.807 38.000 0.472 0.000 1.051 134 I HN 0.171 nan 8.210 nan 0.000 0.409 135 A N 0.168 123.220 122.820 0.387 0.000 1.865 135 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 135 A C 2.369 180.088 177.584 0.225 0.000 1.191 135 A CA 1.999 54.200 52.037 0.273 0.000 0.623 135 A CB -1.245 17.921 19.000 0.277 0.000 0.826 135 A HN 0.533 nan 8.150 nan 0.000 0.444 136 H N -1.774 117.397 119.070 0.168 0.000 2.352 136 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 136 H C 1.967 177.368 175.328 0.121 0.000 1.097 136 H CA 2.155 58.297 56.048 0.158 0.000 1.311 136 H CB -0.326 29.527 29.762 0.152 0.000 1.377 136 H HN 0.520 nan 8.280 nan 0.000 0.504 137 F N 0.636 120.534 119.950 -0.087 0.000 2.075 137 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 137 F C 1.997 177.536 175.800 -0.435 0.000 1.113 137 F CA 1.432 59.221 58.000 -0.352 0.000 1.218 137 F CB -0.804 37.839 39.000 -0.595 0.000 0.984 137 F HN 0.007 nan 8.300 nan 0.000 0.472 138 F N 1.084 120.933 119.950 -0.168 0.000 2.293 138 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 138 F C 2.354 178.067 175.800 -0.145 0.000 1.086 138 F CA 1.505 59.384 58.000 -0.202 0.000 1.375 138 F CB -0.776 38.179 39.000 -0.075 0.000 1.045 138 F HN 0.092 nan 8.300 nan 0.000 0.516 139 E N -1.428 118.696 120.200 -0.127 0.000 2.358 139 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 139 E C 1.241 177.454 176.600 -0.647 0.000 1.010 139 E CA 0.722 56.907 56.400 -0.358 0.000 0.856 139 E CB -0.012 29.394 29.700 -0.489 0.000 0.795 139 E HN 0.520 nan 8.360 nan 0.000 0.504 140 H N -1.898 117.023 119.070 -0.249 0.000 3.255 140 H HA -0.003 4.553 4.556 -0.000 0.000 0.256 140 H C 1.519 176.689 175.328 -0.264 0.000 1.049 140 H CA 0.206 56.093 56.048 -0.269 0.000 1.202 140 H CB 0.215 29.752 29.762 -0.376 0.000 1.497 140 H HN 0.262 nan 8.280 nan 0.000 0.503 141 Y N 1.981 121.932 120.300 -0.581 0.000 2.333 141 Y HA 0.020 4.570 4.550 -0.000 0.000 0.290 141 Y C 1.223 176.923 175.900 -0.333 0.000 1.144 141 Y CA 0.615 58.341 58.100 -0.623 0.000 1.228 141 Y CB -0.327 37.372 38.460 -1.268 0.000 0.985 141 Y HN -0.144 nan 8.280 nan 0.000 0.542 142 K N 0.458 120.455 120.400 -0.672 0.000 2.446 142 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 142 K C 0.513 176.968 176.600 -0.243 0.000 1.027 142 K CA 0.265 56.220 56.287 -0.554 0.000 1.166 142 K CB 0.137 32.239 32.500 -0.664 0.000 0.869 142 K HN 0.228 nan 8.250 nan 0.000 0.504 143 D N 1.253 121.565 120.400 -0.147 0.000 2.182 143 D HA -0.136 4.503 4.640 -0.000 0.000 0.201 143 D C 1.324 177.599 176.300 -0.042 0.000 0.986 143 D CA 1.111 55.082 54.000 -0.048 0.000 0.847 143 D CB 0.203 41.012 40.800 0.015 0.000 0.942 143 D HN 0.221 nan 8.370 nan 0.000 0.467 144 L N 0.476 121.664 121.223 -0.058 0.000 2.611 144 L HA 0.147 4.487 4.340 -0.000 0.000 0.229 144 L C 0.221 177.065 176.870 -0.043 0.000 1.137 144 L CA 0.140 54.958 54.840 -0.038 0.000 0.901 144 L CB 0.055 42.098 42.059 -0.027 0.000 1.098 144 L HN -0.189 nan 8.230 nan 0.000 0.456 145 E N 1.700 121.859 120.200 -0.068 0.000 2.081 145 E HA 0.164 4.514 4.350 -0.000 0.000 0.281 145 E C -0.341 176.236 176.600 -0.038 0.000 0.986 145 E CA -0.638 55.723 56.400 -0.065 0.000 0.796 145 E CB 1.010 30.641 29.700 -0.116 0.000 1.085 145 E HN -0.042 nan 8.360 nan 0.000 0.398 146 K N 1.218 121.607 120.400 -0.019 0.000 2.472 146 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 146 K C 1.006 177.611 176.600 0.009 0.000 1.028 146 K CA 0.509 56.795 56.287 -0.001 0.000 1.045 146 K CB 0.476 32.976 32.500 0.000 0.000 0.902 146 K HN 0.921 nan 8.250 nan 0.000 0.478 147 G N 2.401 111.224 108.800 0.038 0.000 2.148 147 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 147 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 147 G C -0.199 174.755 174.900 0.090 0.000 0.981 147 G CA 0.277 45.420 45.100 0.071 0.000 0.670 147 G HN 0.521 nan 8.290 nan 0.000 0.528 148 K N -0.027 120.410 120.400 0.061 0.000 2.259 148 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 148 K C -0.110 176.542 176.600 0.087 0.000 0.936 148 K CA -0.682 55.593 56.287 -0.021 0.000 0.810 148 K CB 2.056 34.483 32.500 -0.120 0.000 1.143 148 K HN 0.474 nan 8.250 nan 0.000 0.427 149 W N -0.078 121.169 121.300 -0.089 0.000 3.137 149 W HA 0.615 5.275 4.660 -0.000 0.000 0.324 149 W C -1.889 174.579 176.519 -0.084 0.000 1.253 149 W CA -0.897 56.393 57.345 -0.091 0.000 1.183 149 W CB 0.245 29.663 29.460 -0.070 0.000 1.424 149 W HN 0.187 nan 8.180 nan 0.000 0.566 150 V N 1.924 121.917 119.914 0.132 0.000 2.888 150 V HA 0.514 4.633 4.120 -0.000 0.000 0.309 150 V C -0.701 175.480 176.094 0.146 0.000 1.114 150 V CA -0.973 61.328 62.300 0.003 0.000 0.940 150 V CB 2.022 33.827 31.823 -0.029 0.000 1.021 150 V HN 0.517 nan 8.190 nan 0.000 0.426 151 K N 3.007 123.491 120.400 0.139 0.000 2.507 151 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 151 K C -1.503 175.113 176.600 0.027 0.000 0.943 151 K CA -0.478 55.883 56.287 0.124 0.000 0.808 151 K CB 2.200 34.843 32.500 0.238 0.000 1.142 151 K HN 0.486 nan 8.250 nan 0.000 0.426 152 V N 4.215 124.120 119.914 -0.015 0.000 2.555 152 V HA 0.036 4.156 4.120 -0.000 0.000 0.286 152 V C 0.907 176.968 176.094 -0.055 0.000 1.044 152 V CA 0.103 62.362 62.300 -0.069 0.000 1.026 152 V CB 1.268 33.043 31.823 -0.080 0.000 0.981 152 V HN 0.887 nan 8.190 nan 0.000 0.480 153 E N 2.542 122.690 120.200 -0.086 0.000 2.057 153 E HA 0.369 4.719 4.350 -0.000 0.000 0.190 153 E C 0.806 177.371 176.600 -0.059 0.000 0.969 153 E CA 1.224 57.593 56.400 -0.053 0.000 0.812 153 E CB 0.315 29.985 29.700 -0.050 0.000 0.777 153 E HN 0.963 nan 8.360 nan 0.000 0.455 154 G N -1.834 106.886 108.800 -0.134 0.000 2.324 154 G HA2 0.245 4.205 3.960 -0.000 0.000 0.293 154 G HA3 0.245 4.205 3.960 -0.000 0.000 0.293 154 G C -1.774 173.004 174.900 -0.205 0.000 1.297 154 G CA -0.896 44.144 45.100 -0.100 0.000 0.853 154 G HN 0.031 nan 8.290 nan 0.000 0.535 155 W N 0.395 121.709 121.300 0.024 0.000 2.516 155 W HA 0.724 5.384 4.660 -0.000 0.000 0.343 155 W C 0.411 176.939 176.519 0.015 0.000 1.094 155 W CA -0.367 56.990 57.345 0.021 0.000 1.250 155 W CB 1.696 31.172 29.460 0.027 0.000 1.308 155 W HN 0.529 nan 8.180 nan 0.000 0.588 156 E N 1.218 121.585 120.200 0.279 0.000 2.369 156 E HA 0.175 4.525 4.350 -0.000 0.000 0.270 156 E C -0.269 176.423 176.600 0.155 0.000 0.909 156 E CA -1.110 55.386 56.400 0.160 0.000 0.775 156 E CB 1.587 31.342 29.700 0.091 0.000 1.270 156 E HN 0.423 nan 8.360 nan 0.000 0.445 157 N N 0.318 119.076 118.700 0.096 0.000 2.263 157 N HA 0.036 4.776 4.740 -0.000 0.000 0.239 157 N C 0.712 176.255 175.510 0.055 0.000 1.317 157 N CA 0.385 53.474 53.050 0.066 0.000 0.909 157 N CB 0.185 38.697 38.487 0.041 0.000 1.171 157 N HN 0.498 nan 8.380 nan 0.000 0.492 158 A N -0.599 122.240 122.820 0.032 0.000 1.940 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 158 A C 1.876 179.471 177.584 0.018 0.000 1.176 158 A CA 1.278 53.328 52.037 0.020 0.000 0.631 158 A CB -0.665 18.336 19.000 0.002 0.000 0.814 158 A HN 0.715 nan 8.150 nan 0.000 0.446 159 E N -0.039 120.172 120.200 0.018 0.000 2.110 159 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 159 E C 2.304 178.916 176.600 0.020 0.000 0.988 159 E CA 1.246 57.655 56.400 0.015 0.000 0.804 159 E CB -0.623 29.085 29.700 0.014 0.000 0.745 159 E HN 0.589 nan 8.360 nan 0.000 0.458 160 A N 1.228 124.065 122.820 0.028 0.000 1.969 160 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 160 A C 2.358 179.959 177.584 0.029 0.000 1.169 160 A CA 1.730 53.784 52.037 0.030 0.000 0.635 160 A CB -0.364 18.659 19.000 0.039 0.000 0.810 160 A HN 0.251 nan 8.150 nan 0.000 0.445 161 A N 0.085 122.924 122.820 0.033 0.000 1.872 161 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 161 A C 2.094 179.688 177.584 0.018 0.000 1.187 161 A CA 1.613 53.668 52.037 0.030 0.000 0.614 161 A CB -0.396 18.627 19.000 0.038 0.000 0.826 161 A HN 0.503 nan 8.150 nan 0.000 0.442 162 K N -0.090 120.317 120.400 0.011 0.000 2.057 162 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 162 K C 2.301 178.907 176.600 0.010 0.000 1.049 162 K CA 1.126 57.414 56.287 0.002 0.000 0.931 162 K CB -0.359 32.139 32.500 -0.004 0.000 0.714 162 K HN 0.434 nan 8.250 nan 0.000 0.440 163 A N 1.663 124.493 122.820 0.015 0.000 1.883 163 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 163 A C 2.123 179.723 177.584 0.027 0.000 1.186 163 A CA 1.996 54.045 52.037 0.020 0.000 0.624 163 A CB -0.492 18.519 19.000 0.019 0.000 0.822 163 A HN 0.317 nan 8.150 nan 0.000 0.444 164 E N 0.263 120.478 120.200 0.025 0.000 2.110 164 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 164 E C 1.653 178.278 176.600 0.042 0.000 0.988 164 E CA 1.493 57.910 56.400 0.028 0.000 0.804 164 E CB -0.422 29.291 29.700 0.020 0.000 0.745 164 E HN 0.657 nan 8.360 nan 0.000 0.458 165 I N -0.613 119.980 120.570 0.038 0.000 2.202 165 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 165 I C 2.246 178.418 176.117 0.091 0.000 1.091 165 I CA 0.767 62.097 61.300 0.050 0.000 1.368 165 I CB -0.239 37.765 38.000 0.007 0.000 1.058 165 I HN 0.028 nan 8.210 nan 0.000 0.410 166 V N 1.040 120.994 119.914 0.068 0.000 2.295 166 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 166 V C 2.704 178.879 176.094 0.135 0.000 1.049 166 V CA 2.086 64.448 62.300 0.104 0.000 1.024 166 V CB -0.983 30.875 31.823 0.059 0.000 0.648 166 V HN 0.499 nan 8.190 nan 0.000 0.447 167 A N -0.515 122.356 122.820 0.085 0.000 1.902 167 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 167 A C 2.440 180.068 177.584 0.073 0.000 1.181 167 A CA 2.267 54.343 52.037 0.066 0.000 0.623 167 A CB -0.635 18.390 19.000 0.041 0.000 0.818 167 A HN 0.520 nan 8.150 nan 0.000 0.443 168 S N -1.384 114.370 115.700 0.090 0.000 2.453 168 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 168 S C 1.537 176.214 174.600 0.129 0.000 1.005 168 S CA 0.959 59.212 58.200 0.087 0.000 0.949 168 S CB -0.392 62.856 63.200 0.080 0.000 0.774 168 S HN 0.598 nan 8.310 nan 0.000 0.510 169 F N 2.927 122.891 119.950 0.023 0.000 2.128 169 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 169 F C 2.238 178.050 175.800 0.021 0.000 1.100 169 F CA 1.233 59.253 58.000 0.032 0.000 1.260 169 F CB -0.272 38.744 39.000 0.026 0.000 1.009 169 F HN 0.023 nan 8.300 nan 0.000 0.476 170 E N 0.412 120.612 120.200 -0.000 0.000 2.051 170 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 170 E C 2.356 178.885 176.600 -0.118 0.000 0.991 170 E CA 1.311 57.656 56.400 -0.092 0.000 0.799 170 E CB -0.647 29.062 29.700 0.016 0.000 0.748 170 E HN 0.413 nan 8.360 nan 0.000 0.449 171 R N 0.659 121.126 120.500 -0.055 0.000 2.159 171 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 171 R C 2.093 178.349 176.300 -0.074 0.000 1.131 171 R CA 1.244 57.315 56.100 -0.048 0.000 0.982 171 R CB -0.119 30.171 30.300 -0.016 0.000 0.868 171 R HN 0.129 nan 8.270 nan 0.000 0.453 172 A N 0.472 123.227 122.820 -0.108 0.000 2.014 172 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 172 A C 1.776 179.272 177.584 -0.146 0.000 1.163 172 A CA 1.237 53.209 52.037 -0.107 0.000 0.652 172 A CB -0.094 18.851 19.000 -0.092 0.000 0.808 172 A HN 0.319 nan 8.150 nan 0.000 0.449 173 K N -0.222 120.049 120.400 -0.215 0.000 2.044 173 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 173 K C 1.726 178.259 176.600 -0.112 0.000 1.049 173 K CA 1.351 57.524 56.287 -0.190 0.000 0.945 173 K CB -0.151 32.205 32.500 -0.240 0.000 0.724 173 K HN 0.363 nan 8.250 nan 0.000 0.440 174 N N 0.976 119.620 118.700 -0.095 0.000 2.083 174 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 174 N C 0.424 175.906 175.510 -0.048 0.000 1.047 174 N CA 1.306 54.319 53.050 -0.061 0.000 0.845 174 N CB -0.005 38.453 38.487 -0.050 0.000 1.025 174 N HN 0.209 nan 8.380 nan 0.000 0.428 175 K N 0.000 120.374 120.400 -0.044 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 175 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543