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 1mjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTNEAG 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 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 2.263 123.481 121.223 -0.008 0.000 2.261 2 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 2 L C 1.853 178.721 176.870 -0.004 0.000 1.114 2 L CA 1.205 56.038 54.840 -0.011 0.000 0.777 2 L CB -0.508 41.564 42.059 0.021 0.000 0.910 2 L HN 0.613 nan 8.230 nan 0.000 0.440 3 L N -0.530 120.695 121.223 0.004 0.000 2.376 3 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 3 L C 1.416 178.272 176.870 -0.022 0.000 1.133 3 L CA 0.742 55.573 54.840 -0.015 0.000 0.816 3 L CB -0.426 41.635 42.059 0.003 0.000 0.933 3 L HN 0.399 nan 8.230 nan 0.000 0.449 4 N N -0.348 118.361 118.700 0.015 0.000 2.251 4 N HA 0.089 4.829 4.740 -0.000 0.000 0.217 4 N C -0.045 175.508 175.510 0.072 0.000 1.124 4 N CA -0.002 53.093 53.050 0.075 0.000 0.843 4 N CB 1.102 39.621 38.487 0.054 0.000 1.024 4 N HN 0.056 nan 8.380 nan 0.000 0.501 5 V N 4.268 124.183 119.914 0.001 0.000 2.508 5 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 5 V C -1.707 174.463 176.094 0.128 0.000 1.041 5 V CA -1.199 61.095 62.300 -0.010 0.000 1.016 5 V CB 0.851 32.610 31.823 -0.107 0.000 0.984 5 V HN 0.091 nan 8.190 nan 0.000 0.478 6 P HA -0.026 nan 4.420 nan 0.000 0.269 6 P C 0.449 177.963 177.300 0.358 0.000 1.205 6 P CA 0.257 63.559 63.100 0.336 0.000 0.780 6 P CB 0.708 32.590 31.700 0.302 0.000 0.858 7 A N 1.484 124.503 122.820 0.332 0.000 1.970 7 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 7 A C 1.104 178.718 177.584 0.050 0.000 1.170 7 A CA 1.744 53.918 52.037 0.229 0.000 0.645 7 A CB -0.861 18.318 19.000 0.298 0.000 0.816 7 A HN 0.785 nan 8.150 nan 0.000 0.447 8 G N -2.433 106.334 108.800 -0.054 0.000 2.368 8 G HA2 0.383 4.343 3.960 -0.000 0.000 0.293 8 G HA3 0.383 4.343 3.960 -0.000 0.000 0.293 8 G C 0.002 174.715 174.900 -0.312 0.000 1.467 8 G CA -0.125 44.761 45.100 -0.356 0.000 0.804 8 G HN -0.075 nan 8.290 nan 0.000 0.535 9 K N -0.989 119.153 120.400 -0.431 0.000 2.062 9 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 9 K C -0.098 176.402 176.600 -0.166 0.000 1.051 9 K CA 1.248 57.396 56.287 -0.232 0.000 0.941 9 K CB 0.216 32.569 32.500 -0.244 0.000 0.719 9 K HN 0.363 nan 8.250 nan 0.000 0.440 10 D N 0.273 120.563 120.400 -0.185 0.000 2.714 10 D HA 0.200 4.840 4.640 -0.000 0.000 0.264 10 D C -0.991 175.216 176.300 -0.154 0.000 1.231 10 D CA -0.154 53.761 54.000 -0.141 0.000 0.802 10 D CB 0.152 40.897 40.800 -0.092 0.000 1.319 10 D HN -0.088 nan 8.370 nan 0.000 0.528 11 L N 2.080 123.179 121.223 -0.208 0.000 2.483 11 L HA 0.229 4.568 4.340 -0.000 0.000 0.276 11 L C -0.825 175.953 176.870 -0.155 0.000 1.213 11 L CA -0.648 54.063 54.840 -0.216 0.000 0.843 11 L CB 0.706 42.539 42.059 -0.376 0.000 1.107 11 L HN 0.284 nan 8.230 nan 0.000 0.487 12 P HA 0.007 nan 4.420 nan 0.000 0.261 12 P C 0.337 177.592 177.300 -0.074 0.000 1.352 12 P CA 0.200 63.243 63.100 -0.095 0.000 0.891 12 P CB 0.300 31.966 31.700 -0.057 0.000 1.383 13 E N -0.401 119.756 120.200 -0.071 0.000 2.447 13 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 13 E C -0.358 176.216 176.600 -0.045 0.000 1.028 13 E CA 0.288 56.657 56.400 -0.052 0.000 0.876 13 E CB -0.048 29.626 29.700 -0.043 0.000 0.885 13 E HN 0.059 nan 8.360 nan 0.000 0.500 14 D N 1.320 121.676 120.400 -0.073 0.000 2.389 14 D HA 0.329 4.969 4.640 -0.000 0.000 0.256 14 D C -0.493 175.682 176.300 -0.209 0.000 1.239 14 D CA -0.587 53.367 54.000 -0.078 0.000 0.925 14 D CB 0.494 41.257 40.800 -0.061 0.000 1.145 14 D HN 0.278 nan 8.370 nan 0.000 0.542 15 I N -0.944 119.501 120.570 -0.209 0.000 3.002 15 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 15 I C -1.394 174.553 176.117 -0.283 0.000 1.087 15 I CA -0.990 60.163 61.300 -0.246 0.000 1.017 15 I CB 2.047 39.979 38.000 -0.113 0.000 1.226 15 I HN -0.062 nan 8.210 nan 0.000 0.443 16 Y N 2.676 122.938 120.300 -0.064 0.000 2.341 16 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 16 Y C -0.147 175.676 175.900 -0.129 0.000 1.014 16 Y CA -1.156 56.890 58.100 -0.089 0.000 1.111 16 Y CB 1.952 40.361 38.460 -0.086 0.000 1.194 16 Y HN 0.269 nan 8.280 nan 0.000 0.462 17 V N 4.678 124.604 119.914 0.020 0.000 2.398 17 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 17 V C -0.351 175.622 176.094 -0.202 0.000 1.026 17 V CA -1.087 61.138 62.300 -0.124 0.000 0.868 17 V CB 1.552 33.314 31.823 -0.101 0.000 0.982 17 V HN 0.496 nan 8.190 nan 0.000 0.443 18 V N 6.335 125.999 119.914 -0.416 0.000 2.427 18 V HA 0.223 4.343 4.120 -0.000 0.000 0.268 18 V C 0.366 176.286 176.094 -0.290 0.000 1.046 18 V CA -0.326 61.706 62.300 -0.447 0.000 0.970 18 V CB 0.750 32.102 31.823 -0.784 0.000 1.001 18 V HN 0.536 nan 8.190 nan 0.000 0.476 19 I N 5.060 125.546 120.570 -0.140 0.000 2.471 19 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 19 I C 1.198 177.315 176.117 0.000 0.000 1.079 19 I CA 0.488 61.751 61.300 -0.061 0.000 1.398 19 I CB 0.673 38.649 38.000 -0.040 0.000 1.403 19 I HN 0.747 nan 8.210 nan 0.000 0.530 20 E N 5.325 125.563 120.200 0.063 0.000 2.244 20 E HA 0.299 4.648 4.350 -0.000 0.000 0.196 20 E C -0.213 176.447 176.600 0.101 0.000 0.939 20 E CA 0.524 56.994 56.400 0.117 0.000 0.884 20 E CB 0.704 30.540 29.700 0.226 0.000 0.850 20 E HN 0.486 nan 8.360 nan 0.000 0.481 21 I N 1.830 122.442 120.570 0.070 0.000 2.512 21 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 21 I C -2.696 173.424 176.117 0.007 0.000 1.069 21 I CA -2.695 58.615 61.300 0.017 0.000 1.056 21 I CB 2.314 40.164 38.000 -0.250 0.000 1.229 21 I HN -0.240 nan 8.210 nan 0.000 0.429 22 P HA 0.152 nan 4.420 nan 0.000 0.271 22 P C -0.271 177.075 177.300 0.076 0.000 1.218 22 P CA -0.271 62.861 63.100 0.053 0.000 0.780 22 P CB 0.652 32.387 31.700 0.057 0.000 0.901 23 A N 3.031 125.902 122.820 0.084 0.000 2.555 23 A HA -0.012 4.308 4.320 -0.000 0.000 0.233 23 A C 0.944 178.583 177.584 0.091 0.000 1.060 23 A CA 0.257 52.360 52.037 0.111 0.000 0.759 23 A CB -0.949 18.104 19.000 0.088 0.000 0.995 23 A HN 0.761 nan 8.150 nan 0.000 0.506 24 N N -1.747 117.025 118.700 0.119 0.000 2.714 24 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 24 N C 0.221 175.700 175.510 -0.051 0.000 1.117 24 N CA 1.162 54.151 53.050 -0.101 0.000 0.719 24 N CB -1.696 36.649 38.487 -0.237 0.000 1.081 24 N HN 1.194 nan 8.380 nan 0.000 0.557 25 A N 0.172 123.053 122.820 0.101 0.000 2.304 25 A HA 0.359 4.679 4.320 -0.000 0.000 0.271 25 A C 0.485 178.165 177.584 0.160 0.000 1.091 25 A CA -0.388 51.719 52.037 0.118 0.000 0.812 25 A CB 0.609 19.704 19.000 0.158 0.000 1.056 25 A HN 0.173 nan 8.150 nan 0.000 0.489 26 D N 1.112 121.597 120.400 0.142 0.000 2.515 26 D HA 0.085 4.725 4.640 -0.000 0.000 0.230 26 D C -2.064 174.361 176.300 0.209 0.000 1.181 26 D CA 0.091 54.192 54.000 0.168 0.000 0.875 26 D CB 0.003 40.893 40.800 0.150 0.000 1.213 26 D HN 0.228 nan 8.370 nan 0.000 0.478 27 P HA 0.228 nan 4.420 nan 0.000 0.218 27 P C -0.379 177.018 177.300 0.162 0.000 1.793 27 P CA -0.018 63.225 63.100 0.238 0.000 0.941 27 P CB -0.417 31.416 31.700 0.221 0.000 1.919 28 I N 0.348 120.952 120.570 0.056 0.000 2.321 28 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 28 I C 0.799 176.750 176.117 -0.277 0.000 0.998 28 I CA -0.766 60.384 61.300 -0.249 0.000 1.227 28 I CB 1.640 39.367 38.000 -0.455 0.000 1.368 28 I HN -0.116 nan 8.210 nan 0.000 0.466 29 K N 6.794 127.051 120.400 -0.239 0.000 2.267 29 K HA 0.352 4.671 4.320 -0.000 0.000 0.282 29 K C -1.455 175.019 176.600 -0.211 0.000 1.078 29 K CA -0.326 55.902 56.287 -0.099 0.000 0.903 29 K CB 0.541 33.075 32.500 0.056 0.000 1.111 29 K HN 0.381 nan 8.250 nan 0.000 0.475 30 Y N 1.548 121.855 120.300 0.012 0.000 2.534 30 Y HA 0.338 4.888 4.550 -0.000 0.000 0.329 30 Y C 0.032 175.977 175.900 0.075 0.000 1.154 30 Y CA -0.687 57.432 58.100 0.032 0.000 1.192 30 Y CB 1.646 40.125 38.460 0.031 0.000 1.275 30 Y HN 0.538 nan 8.280 nan 0.000 0.491 31 E N 1.936 122.296 120.200 0.267 0.000 2.304 31 E HA 0.324 4.673 4.350 -0.000 0.000 0.277 31 E C -1.580 175.093 176.600 0.121 0.000 0.898 31 E CA -0.676 55.808 56.400 0.141 0.000 0.764 31 E CB 1.337 31.081 29.700 0.073 0.000 1.216 31 E HN 0.500 nan 8.360 nan 0.000 0.419 32 I N 3.281 123.883 120.570 0.054 0.000 2.598 32 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 32 I C 0.493 176.552 176.117 -0.097 0.000 1.140 32 I CA 0.184 61.504 61.300 0.033 0.000 1.420 32 I CB 0.108 38.173 38.000 0.109 0.000 1.387 32 I HN 0.660 nan 8.210 nan 0.000 0.553 33 D N 4.828 125.171 120.400 -0.096 0.000 2.390 33 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 33 D C 0.907 177.109 176.300 -0.163 0.000 1.144 33 D CA -0.014 53.824 54.000 -0.269 0.000 0.880 33 D CB 1.086 41.583 40.800 -0.504 0.000 1.182 33 D HN 0.398 nan 8.370 nan 0.000 0.451 34 K N 2.110 122.402 120.400 -0.181 0.000 2.262 34 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 34 K C 1.359 177.909 176.600 -0.083 0.000 1.049 34 K CA 0.742 56.956 56.287 -0.123 0.000 0.979 34 K CB 0.239 32.660 32.500 -0.132 0.000 0.773 34 K HN 0.498 nan 8.250 nan 0.000 0.474 35 E N -0.217 119.924 120.200 -0.098 0.000 2.007 35 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 35 E C 1.716 178.303 176.600 -0.022 0.000 0.999 35 E CA 1.873 58.238 56.400 -0.058 0.000 0.811 35 E CB -0.090 29.569 29.700 -0.067 0.000 0.762 35 E HN 0.381 nan 8.360 nan 0.000 0.450 36 S N -0.926 114.774 115.700 0.000 0.000 2.503 36 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 36 S C 1.672 176.302 174.600 0.051 0.000 0.999 36 S CA 0.338 58.570 58.200 0.053 0.000 0.914 36 S CB 0.683 63.961 63.200 0.130 0.000 0.782 36 S HN 0.455 nan 8.310 nan 0.000 0.520 37 G N 1.394 110.216 108.800 0.037 0.000 2.168 37 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.257 37 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.257 37 G C 0.225 175.179 174.900 0.090 0.000 0.997 37 G CA 0.207 45.338 45.100 0.051 0.000 0.708 37 G HN 1.167 nan 8.290 nan 0.000 0.520 38 A N -0.854 122.061 122.820 0.159 0.000 2.279 38 A HA 0.800 5.120 4.320 -0.000 0.000 0.303 38 A C 0.299 178.042 177.584 0.266 0.000 1.108 38 A CA -0.455 51.696 52.037 0.189 0.000 0.830 38 A CB 0.964 20.090 19.000 0.210 0.000 1.106 38 A HN 1.254 nan 8.150 nan 0.000 0.493 39 L N 1.571 122.894 121.223 0.166 0.000 2.385 39 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 39 L C -1.290 175.734 176.870 0.256 0.000 1.106 39 L CA 0.487 55.422 54.840 0.160 0.000 0.856 39 L CB -0.807 41.230 42.059 -0.038 0.000 1.186 39 L HN 0.471 nan 8.230 nan 0.000 0.453 40 F N 3.978 123.991 119.950 0.104 0.000 2.421 40 F HA 0.391 4.918 4.527 -0.000 0.000 0.337 40 F C 0.177 176.071 175.800 0.156 0.000 1.105 40 F CA -0.710 57.356 58.000 0.110 0.000 1.049 40 F CB 1.487 40.517 39.000 0.050 0.000 1.139 40 F HN 0.023 nan 8.300 nan 0.000 0.479 41 V N 4.144 124.167 119.914 0.182 0.000 2.479 41 V HA -0.026 4.094 4.120 -0.000 0.000 0.281 41 V C 0.817 176.894 176.094 -0.028 0.000 1.031 41 V CA 0.274 62.531 62.300 -0.072 0.000 1.038 41 V CB 0.724 32.372 31.823 -0.292 0.000 0.981 41 V HN 0.820 nan 8.190 nan 0.000 0.478 42 D N 4.132 124.469 120.400 -0.104 0.000 2.259 42 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 42 D C 0.893 177.127 176.300 -0.109 0.000 0.961 42 D CA 0.527 54.500 54.000 -0.046 0.000 0.878 42 D CB 0.756 41.550 40.800 -0.010 0.000 1.009 42 D HN 0.756 nan 8.370 nan 0.000 0.490 43 R N -1.608 118.747 120.500 -0.241 0.000 2.774 43 R HA 0.196 4.536 4.340 -0.000 0.000 0.279 43 R C -1.829 174.247 176.300 -0.373 0.000 1.022 43 R CA -0.701 55.263 56.100 -0.226 0.000 0.855 43 R CB -0.170 30.097 30.300 -0.056 0.000 1.279 43 R HN -0.258 nan 8.270 nan 0.000 0.485 44 F N 2.360 122.295 119.950 -0.026 0.000 2.335 44 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 44 F C 0.565 176.363 175.800 -0.004 0.000 1.122 44 F CA -0.908 57.081 58.000 -0.020 0.000 1.151 44 F CB 1.265 40.255 39.000 -0.016 0.000 1.282 44 F HN 0.209 nan 8.300 nan 0.000 0.513 45 M N 1.507 121.178 119.600 0.118 0.000 2.245 45 M HA -0.073 4.407 4.480 -0.000 0.000 0.335 45 M C 1.367 177.717 176.300 0.084 0.000 1.155 45 M CA 0.595 55.940 55.300 0.075 0.000 1.055 45 M CB 0.374 33.026 32.600 0.086 0.000 1.670 45 M HN 0.549 nan 8.290 nan 0.000 0.447 46 S N 0.915 116.635 115.700 0.034 0.000 2.458 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 46 S C 0.710 175.322 174.600 0.021 0.000 1.019 46 S CA 0.460 58.676 58.200 0.028 0.000 0.937 46 S CB 0.147 63.348 63.200 0.002 0.000 0.788 46 S HN 0.884 nan 8.310 nan 0.000 0.511 47 T N 0.904 115.461 114.554 0.005 0.000 2.898 47 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 47 T C 0.087 174.819 174.700 0.054 0.000 1.049 47 T CA -0.457 61.649 62.100 0.010 0.000 1.095 47 T CB 1.266 70.117 68.868 -0.030 0.000 0.976 47 T HN 0.096 nan 8.240 nan 0.000 0.539 48 A N 3.814 126.667 122.820 0.056 0.000 3.056 48 A HA 0.557 4.877 4.320 -0.000 0.000 0.274 48 A C 0.194 177.846 177.584 0.113 0.000 1.661 48 A CA -0.667 51.426 52.037 0.093 0.000 1.363 48 A CB -0.963 18.083 19.000 0.078 0.000 1.139 48 A HN 0.846 nan 8.150 nan 0.000 0.598 49 M N 1.319 121.004 119.600 0.141 0.000 2.501 49 M HA 0.639 5.119 4.480 -0.000 0.000 0.293 49 M C -1.012 175.441 176.300 0.254 0.000 1.192 49 M CA -0.574 54.801 55.300 0.126 0.000 0.886 49 M CB 2.415 35.058 32.600 0.071 0.000 1.710 49 M HN 0.567 nan 8.290 nan 0.000 0.457 50 F N -0.674 119.390 119.950 0.190 0.000 2.593 50 F HA 0.705 5.232 4.527 -0.000 0.000 0.320 50 F C -1.381 174.274 175.800 -0.241 0.000 1.060 50 F CA -1.388 56.662 58.000 0.084 0.000 0.940 50 F CB 0.529 39.575 39.000 0.077 0.000 1.268 50 F HN 0.377 nan 8.300 nan 0.000 0.475 51 Y N 2.867 123.041 120.300 -0.210 0.000 2.526 51 Y HA 0.231 4.781 4.550 -0.000 0.000 0.330 51 Y C -1.408 174.311 175.900 -0.300 0.000 1.156 51 Y CA -1.236 56.433 58.100 -0.719 0.000 1.419 51 Y CB 0.672 38.911 38.460 -0.369 0.000 1.250 51 Y HN 0.433 nan 8.280 nan 0.000 0.540 52 P HA 0.039 nan 4.420 nan 0.000 0.231 52 P C -0.257 177.089 177.300 0.076 0.000 1.168 52 P CA 0.700 63.769 63.100 -0.052 0.000 0.779 52 P CB 0.467 32.090 31.700 -0.128 0.000 0.844 53 C N -0.366 118.984 119.300 0.083 0.000 3.154 53 C HA 0.352 4.812 4.460 -0.000 0.000 0.312 53 C C 0.172 175.241 174.990 0.132 0.000 1.349 53 C CA -0.894 58.191 59.018 0.113 0.000 1.518 53 C CB 1.444 29.264 27.740 0.133 0.000 1.934 53 C HN 0.138 nan 8.230 nan 0.000 0.462 54 N N 0.880 119.639 118.700 0.099 0.000 2.395 54 N HA 0.074 4.814 4.740 -0.000 0.000 0.246 54 N C -1.168 174.428 175.510 0.142 0.000 1.246 54 N CA 0.567 53.671 53.050 0.089 0.000 0.879 54 N CB 0.312 38.824 38.487 0.042 0.000 1.098 54 N HN 0.732 nan 8.380 nan 0.000 0.444 55 Y N -0.162 120.121 120.300 -0.029 0.000 2.329 55 Y HA 0.527 5.077 4.550 -0.000 0.000 0.328 55 Y C 0.055 175.956 175.900 0.003 0.000 0.992 55 Y CA -0.381 57.711 58.100 -0.014 0.000 1.151 55 Y CB 0.934 39.322 38.460 -0.119 0.000 1.150 55 Y HN 0.640 nan 8.280 nan 0.000 0.450 56 G N 3.419 112.000 108.800 -0.366 0.000 2.827 56 G HA2 0.442 4.402 3.960 -0.000 0.000 0.202 56 G HA3 0.442 4.402 3.960 -0.000 0.000 0.202 56 G C -2.001 172.763 174.900 -0.227 0.000 1.185 56 G CA -0.168 44.797 45.100 -0.225 0.000 0.920 56 G HN 0.789 nan 8.290 nan 0.000 0.550 57 Y N -1.281 118.901 120.300 -0.197 0.000 2.609 57 Y HA 0.774 5.324 4.550 -0.000 0.000 0.336 57 Y C -1.166 174.691 175.900 -0.073 0.000 1.129 57 Y CA -1.724 56.289 58.100 -0.146 0.000 1.040 57 Y CB 0.915 39.306 38.460 -0.114 0.000 1.310 57 Y HN 0.523 nan 8.280 nan 0.000 0.460 58 I N 3.189 123.746 120.570 -0.022 0.000 2.331 58 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 58 I C -0.274 175.894 176.117 0.086 0.000 0.998 58 I CA -0.533 60.749 61.300 -0.030 0.000 1.267 58 I CB 1.191 39.225 38.000 0.057 0.000 1.386 58 I HN 0.656 nan 8.210 nan 0.000 0.476 59 N N 4.728 123.431 118.700 0.005 0.000 2.513 59 N HA 0.139 4.879 4.740 -0.000 0.000 0.274 59 N C 0.087 175.658 175.510 0.102 0.000 1.189 59 N CA 0.361 53.438 53.050 0.045 0.000 0.975 59 N CB 0.335 38.747 38.487 -0.124 0.000 1.157 59 N HN 0.531 nan 8.380 nan 0.000 0.465 60 H N -1.453 117.709 119.070 0.154 0.000 2.931 60 H HA -0.130 4.426 4.556 -0.000 0.000 0.290 60 H C -0.705 174.656 175.328 0.054 0.000 1.264 60 H CA 1.123 57.222 56.048 0.084 0.000 1.140 60 H CB -2.284 27.556 29.762 0.130 0.000 1.343 60 H HN 0.681 nan 8.280 nan 0.000 0.403 61 T N -1.927 112.722 114.554 0.158 0.000 2.916 61 T HA 0.717 5.067 4.350 -0.000 0.000 0.305 61 T C -0.281 174.454 174.700 0.057 0.000 1.119 61 T CA -1.005 61.168 62.100 0.122 0.000 1.008 61 T CB 3.074 72.044 68.868 0.170 0.000 1.129 61 T HN 0.152 nan 8.240 nan 0.000 0.480 62 L N 2.784 124.024 121.223 0.028 0.000 2.446 62 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 62 L C 0.240 177.113 176.870 0.005 0.000 0.975 62 L CA -0.521 54.322 54.840 0.004 0.000 0.848 62 L CB 2.088 44.137 42.059 -0.018 0.000 1.225 62 L HN 1.079 nan 8.230 nan 0.000 0.410 63 S N 3.085 118.786 115.700 0.001 0.000 2.672 63 S HA 0.346 4.816 4.470 -0.000 0.000 0.276 63 S C 1.348 175.941 174.600 -0.012 0.000 1.207 63 S CA -0.913 57.287 58.200 -0.001 0.000 1.002 63 S CB 1.335 64.532 63.200 -0.005 0.000 0.998 63 S HN 0.612 nan 8.310 nan 0.000 0.542 64 L N 1.106 122.321 121.223 -0.013 0.000 2.123 64 L HA -0.194 4.146 4.340 -0.000 0.000 0.217 64 L C 1.824 178.680 176.870 -0.023 0.000 1.081 64 L CA 2.437 57.266 54.840 -0.017 0.000 0.772 64 L CB -0.972 41.076 42.059 -0.018 0.000 0.890 64 L HN 0.892 nan 8.230 nan 0.000 0.437 65 D N -1.487 118.895 120.400 -0.029 0.000 2.319 65 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 65 D C 1.244 177.524 176.300 -0.034 0.000 1.094 65 D CA 0.830 54.809 54.000 -0.035 0.000 0.856 65 D CB 0.255 41.029 40.800 -0.043 0.000 0.915 65 D HN 0.411 nan 8.370 nan 0.000 0.517 66 G N 1.817 110.599 108.800 -0.031 0.000 2.130 66 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 66 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 66 G C -0.440 174.435 174.900 -0.042 0.000 0.999 66 G CA 0.172 45.251 45.100 -0.035 0.000 0.686 66 G HN 0.660 nan 8.290 nan 0.000 0.515 67 D N -2.169 118.207 120.400 -0.039 0.000 2.713 67 D HA 0.571 5.211 4.640 -0.000 0.000 0.306 67 D C -3.327 172.953 176.300 -0.032 0.000 1.299 67 D CA -1.766 52.202 54.000 -0.054 0.000 0.823 67 D CB 0.120 40.875 40.800 -0.074 0.000 1.353 67 D HN 0.041 nan 8.370 nan 0.000 0.447 68 P HA 0.173 nan 4.420 nan 0.000 0.272 68 P C -0.157 177.170 177.300 0.045 0.000 1.223 68 P CA -0.519 62.599 63.100 0.030 0.000 0.784 68 P CB 0.557 32.305 31.700 0.080 0.000 0.923 69 V N 3.663 123.614 119.914 0.063 0.000 2.452 69 V HA -0.083 4.037 4.120 -0.000 0.000 0.286 69 V C 0.499 176.609 176.094 0.025 0.000 0.995 69 V CA 0.690 63.012 62.300 0.036 0.000 1.116 69 V CB -1.026 30.824 31.823 0.045 0.000 0.954 69 V HN 0.524 nan 8.190 nan 0.000 0.473 70 D N 4.230 124.616 120.400 -0.022 0.000 2.455 70 D HA 0.307 4.947 4.640 -0.000 0.000 0.241 70 D C -0.118 176.097 176.300 -0.141 0.000 1.138 70 D CA 0.271 54.188 54.000 -0.138 0.000 0.877 70 D CB 1.371 42.138 40.800 -0.055 0.000 1.187 70 D HN 0.321 nan 8.370 nan 0.000 0.451 71 V N 2.391 122.161 119.914 -0.239 0.000 2.760 71 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 71 V C -0.098 175.945 176.094 -0.085 0.000 1.077 71 V CA -0.911 61.319 62.300 -0.117 0.000 0.910 71 V CB 1.835 33.602 31.823 -0.093 0.000 1.008 71 V HN 0.291 nan 8.190 nan 0.000 0.424 72 L N 3.944 125.207 121.223 0.067 0.000 2.307 72 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 72 L C -0.671 176.241 176.870 0.071 0.000 1.023 72 L CA -0.706 54.224 54.840 0.150 0.000 0.810 72 L CB 1.931 44.156 42.059 0.277 0.000 1.231 72 L HN 0.408 nan 8.230 nan 0.000 0.423 73 V N 4.006 123.944 119.914 0.041 0.000 2.398 73 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 73 V C -2.242 173.814 176.094 -0.064 0.000 1.014 73 V CA -1.370 60.905 62.300 -0.042 0.000 0.838 73 V CB 1.621 33.410 31.823 -0.055 0.000 1.018 73 V HN 0.559 nan 8.190 nan 0.000 0.432 74 P HA 0.459 nan 4.420 nan 0.000 0.279 74 P C -0.388 176.792 177.300 -0.200 0.000 1.239 74 P CA 0.124 63.170 63.100 -0.089 0.000 0.789 74 P CB 1.288 32.971 31.700 -0.029 0.000 0.933 75 T N -1.436 113.102 114.554 -0.026 0.000 2.889 75 T HA 0.443 4.793 4.350 -0.000 0.000 0.315 75 T C -2.219 172.524 174.700 0.072 0.000 1.291 75 T CA -1.486 60.628 62.100 0.023 0.000 1.028 75 T CB 1.075 69.954 68.868 0.018 0.000 1.235 75 T HN 0.084 nan 8.240 nan 0.000 0.491 76 P HA 0.096 nan 4.420 nan 0.000 0.219 76 P C -0.556 176.316 177.300 -0.714 0.000 1.150 76 P CA 0.958 63.880 63.100 -0.297 0.000 0.814 76 P CB -0.113 31.397 31.700 -0.317 0.000 0.787 77 Y N -1.317 119.027 120.300 0.072 0.000 2.477 77 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 77 Y C -2.303 173.619 175.900 0.036 0.000 0.981 77 Y CA -3.293 54.834 58.100 0.044 0.000 1.033 77 Y CB 0.474 38.954 38.460 0.033 0.000 1.245 77 Y HN -0.267 nan 8.280 nan 0.000 0.455 78 P HA 0.109 nan 4.420 nan 0.000 0.266 78 P C -0.595 176.760 177.300 0.092 0.000 1.195 78 P CA 0.175 63.337 63.100 0.104 0.000 0.768 78 P CB 0.629 32.379 31.700 0.084 0.000 0.838 79 L N 1.651 122.909 121.223 0.059 0.000 2.400 79 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 79 L C 0.786 177.666 176.870 0.017 0.000 1.061 79 L CA -0.925 53.937 54.840 0.037 0.000 0.799 79 L CB 0.648 42.718 42.059 0.019 0.000 1.240 79 L HN 0.270 nan 8.230 nan 0.000 0.461 80 Q N 1.653 121.452 119.800 -0.001 0.000 2.286 80 Q HA 0.243 4.583 4.340 -0.000 0.000 0.257 80 Q C -2.363 173.613 176.000 -0.040 0.000 0.941 80 Q CA -1.566 54.224 55.803 -0.022 0.000 0.912 80 Q CB 1.106 29.828 28.738 -0.027 0.000 1.192 80 Q HN 0.119 nan 8.270 nan 0.000 0.410 81 P HA -0.012 nan 4.420 nan 0.000 0.258 81 P C 0.184 177.434 177.300 -0.084 0.000 1.172 81 P CA 1.370 64.412 63.100 -0.096 0.000 0.762 81 P CB 0.380 31.954 31.700 -0.210 0.000 0.764 82 G N 1.894 110.660 108.800 -0.058 0.000 2.175 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 82 G C 0.272 175.134 174.900 -0.063 0.000 0.982 82 G CA 0.164 45.234 45.100 -0.050 0.000 0.641 82 G HN 0.789 nan 8.290 nan 0.000 0.527 83 S N -0.757 114.904 115.700 -0.065 0.000 2.610 83 S HA 0.751 5.221 4.470 -0.000 0.000 0.273 83 S C -0.004 174.539 174.600 -0.096 0.000 1.274 83 S CA -0.336 57.821 58.200 -0.072 0.000 1.023 83 S CB 2.649 65.819 63.200 -0.051 0.000 0.962 83 S HN 1.008 nan 8.310 nan 0.000 0.523 84 V N 3.168 123.012 119.914 -0.116 0.000 2.370 84 V HA 0.476 4.596 4.120 -0.000 0.000 0.283 84 V C -0.040 176.001 176.094 -0.087 0.000 1.023 84 V CA -0.739 61.474 62.300 -0.146 0.000 0.857 84 V CB 1.014 32.688 31.823 -0.250 0.000 0.985 84 V HN 0.935 nan 8.190 nan 0.000 0.443 85 I N 4.810 125.362 120.570 -0.031 0.000 2.441 85 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 85 I C 0.250 176.443 176.117 0.126 0.000 0.994 85 I CA -0.920 60.397 61.300 0.027 0.000 1.144 85 I CB 1.374 39.374 38.000 0.000 0.000 1.314 85 I HN 0.655 nan 8.210 nan 0.000 0.445 86 R N 6.596 127.194 120.500 0.163 0.000 2.316 86 R HA 0.412 4.752 4.340 -0.000 0.000 0.314 86 R C -1.392 174.954 176.300 0.077 0.000 1.069 86 R CA -0.005 56.179 56.100 0.141 0.000 0.959 86 R CB 0.265 30.585 30.300 0.033 0.000 0.987 86 R HN 0.728 nan 8.270 nan 0.000 0.446 87 C N 2.613 121.936 119.300 0.039 0.000 3.154 87 C HA 0.558 5.018 4.460 -0.000 0.000 0.312 87 C C -0.668 174.342 174.990 0.034 0.000 1.349 87 C CA -0.911 58.129 59.018 0.037 0.000 1.518 87 C CB 2.049 29.779 27.740 -0.017 0.000 1.934 87 C HN 0.835 nan 8.230 nan 0.000 0.462 88 R N 1.776 122.276 120.500 0.000 0.000 2.393 88 R HA 0.445 4.785 4.340 -0.000 0.000 0.315 88 R C -2.752 173.527 176.300 -0.034 0.000 0.952 88 R CA -1.164 54.920 56.100 -0.028 0.000 0.842 88 R CB 1.604 31.864 30.300 -0.067 0.000 1.163 88 R HN 0.499 nan 8.270 nan 0.000 0.450 89 P HA -0.030 nan 4.420 nan 0.000 0.268 89 P C 0.200 177.495 177.300 -0.008 0.000 1.205 89 P CA 0.057 63.149 63.100 -0.014 0.000 0.771 89 P CB 1.291 32.984 31.700 -0.011 0.000 0.858 90 V N -0.518 119.402 119.914 0.009 0.000 3.392 90 V HA 0.649 4.769 4.120 -0.000 0.000 0.285 90 V C 0.275 176.395 176.094 0.044 0.000 1.582 90 V CA 0.618 62.923 62.300 0.008 0.000 1.034 90 V CB 0.208 32.023 31.823 -0.014 0.000 0.846 90 V HN 0.782 nan 8.190 nan 0.000 0.431 91 G N -0.707 108.142 108.800 0.082 0.000 2.328 91 G HA2 0.546 4.506 3.960 -0.000 0.000 0.295 91 G HA3 0.546 4.506 3.960 -0.000 0.000 0.295 91 G C -2.017 172.999 174.900 0.194 0.000 1.413 91 G CA 0.132 45.325 45.100 0.156 0.000 0.817 91 G HN 1.205 nan 8.290 nan 0.000 0.546 92 V N -0.377 119.682 119.914 0.242 0.000 3.048 92 V HA 0.839 4.959 4.120 -0.000 0.000 0.303 92 V C -1.830 174.244 176.094 -0.034 0.000 1.214 92 V CA -0.879 61.475 62.300 0.090 0.000 0.984 92 V CB 1.921 33.758 31.823 0.025 0.000 1.054 92 V HN 1.445 nan 8.190 nan 0.000 0.430 93 L N 6.111 127.149 121.223 -0.310 0.000 2.343 93 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 93 L C -0.399 176.218 176.870 -0.421 0.000 0.996 93 L CA -0.179 54.234 54.840 -0.712 0.000 0.831 93 L CB 1.476 42.836 42.059 -1.165 0.000 1.232 93 L HN 0.627 nan 8.230 nan 0.000 0.413 94 K N 7.063 127.265 120.400 -0.330 0.000 2.205 94 K HA 0.646 4.966 4.320 -0.000 0.000 0.279 94 K C -0.645 175.834 176.600 -0.203 0.000 1.027 94 K CA -0.254 55.911 56.287 -0.204 0.000 0.932 94 K CB 1.557 33.984 32.500 -0.121 0.000 1.032 94 K HN 0.845 nan 8.250 nan 0.000 0.466 95 M N -1.026 118.472 119.600 -0.170 0.000 2.578 95 M HA 0.392 4.872 4.480 -0.000 0.000 0.276 95 M C -0.995 175.235 176.300 -0.118 0.000 1.245 95 M CA -0.873 54.344 55.300 -0.140 0.000 0.871 95 M CB 2.088 34.584 32.600 -0.174 0.000 1.722 95 M HN 0.164 nan 8.290 nan 0.000 0.473 96 T N 1.910 116.408 114.554 -0.092 0.000 2.779 96 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 96 T C -0.324 174.136 174.700 -0.401 0.000 0.987 96 T CA -0.697 61.315 62.100 -0.148 0.000 0.966 96 T CB 0.768 69.640 68.868 0.007 0.000 0.933 96 T HN 0.834 nan 8.240 nan 0.000 0.442 97 N N 1.702 120.080 118.700 -0.536 0.000 2.948 97 N HA 0.229 4.969 4.740 -0.000 0.000 0.323 97 N C 0.335 175.143 175.510 -1.170 0.000 1.374 97 N CA -0.917 51.546 53.050 -0.979 0.000 0.765 97 N CB 0.368 38.528 38.487 -0.545 0.000 1.152 97 N HN 0.554 nan 8.380 nan 0.000 0.528 98 E N -1.200 118.447 120.200 -0.922 0.000 2.370 98 E HA 0.311 4.661 4.350 -0.000 0.000 0.194 98 E C -0.430 176.061 176.600 -0.181 0.000 1.057 98 E CA -0.249 55.893 56.400 -0.429 0.000 1.011 98 E CB -0.234 29.349 29.700 -0.196 0.000 1.132 98 E HN 0.595 nan 8.360 nan 0.000 0.450 99 A N 0.064 122.762 122.820 -0.203 0.000 2.571 99 A HA 0.525 4.845 4.320 -0.000 0.000 0.274 99 A C 0.768 178.296 177.584 -0.094 0.000 1.196 99 A CA 0.308 52.277 52.037 -0.113 0.000 0.957 99 A CB 0.427 19.363 19.000 -0.106 0.000 1.150 99 A HN 0.351 nan 8.150 nan 0.000 0.539 100 G N 0.067 108.803 108.800 -0.106 0.000 2.615 100 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 100 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 100 G C -0.475 174.369 174.900 -0.093 0.000 1.339 100 G CA -0.314 44.746 45.100 -0.068 0.000 0.884 100 G HN 0.524 nan 8.290 nan 0.000 0.559 101 E N 0.666 120.830 120.200 -0.060 0.000 2.966 101 E HA 0.301 4.651 4.350 -0.000 0.000 0.254 101 E C -0.036 176.516 176.600 -0.079 0.000 0.923 101 E CA 1.530 57.892 56.400 -0.064 0.000 0.960 101 E CB 0.421 30.097 29.700 -0.041 0.000 0.901 101 E HN 0.652 nan 8.360 nan 0.000 0.525 102 D N 2.610 122.949 120.400 -0.101 0.000 2.846 102 D HA 0.227 4.867 4.640 -0.000 0.000 0.279 102 D C -0.814 175.406 176.300 -0.133 0.000 1.222 102 D CA -0.435 53.505 54.000 -0.101 0.000 0.769 102 D CB -0.035 40.705 40.800 -0.101 0.000 1.299 102 D HN 0.466 nan 8.370 nan 0.000 0.537 103 A N 2.775 125.524 122.820 -0.118 0.000 2.609 103 A HA 0.267 4.587 4.320 -0.000 0.000 0.232 103 A C 0.171 177.663 177.584 -0.153 0.000 1.041 103 A CA 0.386 52.341 52.037 -0.137 0.000 0.753 103 A CB 0.288 19.236 19.000 -0.086 0.000 0.966 103 A HN 0.320 nan 8.150 nan 0.000 0.510 104 K N 2.843 123.119 120.400 -0.207 0.000 2.450 104 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 104 K C -1.217 175.336 176.600 -0.077 0.000 0.953 104 K CA -0.740 55.457 56.287 -0.150 0.000 0.844 104 K CB 1.484 33.840 32.500 -0.240 0.000 1.103 104 K HN 0.454 nan 8.250 nan 0.000 0.429 105 L N 1.751 122.960 121.223 -0.023 0.000 2.473 105 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 105 L C 0.037 176.955 176.870 0.079 0.000 1.215 105 L CA -0.008 54.848 54.840 0.026 0.000 0.823 105 L CB 0.649 42.714 42.059 0.011 0.000 1.099 105 L HN 0.297 nan 8.230 nan 0.000 0.483 106 V N 1.672 121.662 119.914 0.128 0.000 2.555 106 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 106 V C -0.144 175.981 176.094 0.053 0.000 1.038 106 V CA -0.646 61.730 62.300 0.126 0.000 0.887 106 V CB 1.448 33.396 31.823 0.208 0.000 0.991 106 V HN 0.880 nan 8.190 nan 0.000 0.434 107 A N 3.855 126.679 122.820 0.007 0.000 2.449 107 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 107 A C -0.706 176.823 177.584 -0.092 0.000 1.048 107 A CA -0.573 51.445 52.037 -0.032 0.000 0.708 107 A CB 2.057 21.037 19.000 -0.034 0.000 1.274 107 A HN 1.374 nan 8.150 nan 0.000 0.410 108 V N -0.908 118.931 119.914 -0.125 0.000 2.850 108 V HA 0.782 4.902 4.120 -0.000 0.000 0.315 108 V C -2.914 173.063 176.094 -0.195 0.000 1.064 108 V CA -2.821 59.318 62.300 -0.269 0.000 0.979 108 V CB 1.223 32.919 31.823 -0.211 0.000 1.039 108 V HN 0.626 nan 8.190 nan 0.000 0.452 109 P HA 0.076 nan 4.420 nan 0.000 0.265 109 P C -0.348 176.986 177.300 0.056 0.000 1.193 109 P CA 0.410 63.468 63.100 -0.070 0.000 0.765 109 P CB 0.042 31.713 31.700 -0.048 0.000 0.823 110 H N 2.162 121.227 119.070 -0.008 0.000 2.757 110 H HA 0.080 4.636 4.556 -0.000 0.000 0.370 110 H C 0.870 176.222 175.328 0.040 0.000 1.172 110 H CA 0.676 56.728 56.048 0.006 0.000 1.426 110 H CB 0.748 30.502 29.762 -0.013 0.000 1.438 110 H HN 0.292 nan 8.280 nan 0.000 0.612 111 S N 3.266 118.895 115.700 -0.118 0.000 2.419 111 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 111 S C 1.873 176.594 174.600 0.201 0.000 1.016 111 S CA 0.857 59.075 58.200 0.030 0.000 0.974 111 S CB 0.110 63.241 63.200 -0.114 0.000 0.786 111 S HN 0.577 nan 8.310 nan 0.000 0.492 112 K N 0.812 121.479 120.400 0.445 0.000 2.288 112 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 112 K C 1.547 178.240 176.600 0.154 0.000 1.048 112 K CA 0.596 57.022 56.287 0.232 0.000 0.956 112 K CB -0.137 32.453 32.500 0.149 0.000 0.746 112 K HN 0.374 nan 8.250 nan 0.000 0.461 113 L N -0.711 120.614 121.223 0.171 0.000 2.341 113 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 113 L C 0.839 177.783 176.870 0.124 0.000 1.115 113 L CA 0.182 55.095 54.840 0.121 0.000 0.820 113 L CB 0.292 42.420 42.059 0.115 0.000 0.944 113 L HN -0.065 nan 8.230 nan 0.000 0.452 114 S N -1.315 114.470 115.700 0.141 0.000 2.608 114 S HA 0.239 4.709 4.470 -0.000 0.000 0.285 114 S C -0.152 174.520 174.600 0.119 0.000 1.108 114 S CA -0.692 57.589 58.200 0.136 0.000 0.858 114 S CB 1.301 64.619 63.200 0.197 0.000 1.077 114 S HN 0.093 nan 8.310 nan 0.000 0.450 115 K N 1.633 122.078 120.400 0.077 0.000 2.393 115 K HA 0.155 4.475 4.320 -0.000 0.000 0.193 115 K C 1.508 178.130 176.600 0.036 0.000 1.026 115 K CA 0.119 56.438 56.287 0.052 0.000 1.064 115 K CB 0.152 32.670 32.500 0.030 0.000 0.833 115 K HN 0.669 nan 8.250 nan 0.000 0.521 116 E N 0.264 120.459 120.200 -0.008 0.000 2.204 116 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 116 E C 0.631 177.058 176.600 -0.288 0.000 0.989 116 E CA 1.138 57.429 56.400 -0.183 0.000 0.824 116 E CB 0.159 29.625 29.700 -0.390 0.000 0.756 116 E HN 0.378 nan 8.360 nan 0.000 0.477 117 Y N -0.183 120.133 120.300 0.027 0.000 2.449 117 Y HA 0.090 4.640 4.550 -0.000 0.000 0.254 117 Y C 1.439 177.274 175.900 -0.110 0.000 1.140 117 Y CA -0.058 57.992 58.100 -0.084 0.000 1.272 117 Y CB 0.420 38.835 38.460 -0.076 0.000 1.114 117 Y HN 0.003 nan 8.280 nan 0.000 0.525 118 D N -0.085 120.359 120.400 0.073 0.000 2.190 118 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 118 D C 1.994 178.323 176.300 0.048 0.000 0.992 118 D CA 1.639 55.664 54.000 0.043 0.000 0.854 118 D CB -0.302 40.528 40.800 0.050 0.000 0.936 118 D HN 0.566 nan 8.370 nan 0.000 0.462 119 H N -0.429 118.630 119.070 -0.019 0.000 2.561 119 H HA 0.017 4.573 4.556 -0.000 0.000 0.278 119 H C 0.612 175.936 175.328 -0.007 0.000 1.014 119 H CA 0.240 56.276 56.048 -0.020 0.000 1.211 119 H CB -0.511 29.230 29.762 -0.034 0.000 1.365 119 H HN 0.164 nan 8.280 nan 0.000 0.594 120 I N 2.614 123.013 120.570 -0.286 0.000 2.287 120 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 120 I C 0.395 176.458 176.117 -0.091 0.000 1.069 120 I CA -0.333 60.838 61.300 -0.214 0.000 1.237 120 I CB 1.210 39.063 38.000 -0.244 0.000 1.418 120 I HN -0.046 nan 8.210 nan 0.000 0.481 121 K N 2.768 123.135 120.400 -0.056 0.000 2.370 121 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 121 K C 0.034 176.617 176.600 -0.028 0.000 1.070 121 K CA 0.298 56.564 56.287 -0.036 0.000 0.998 121 K CB 0.467 32.954 32.500 -0.023 0.000 0.911 121 K HN 0.498 nan 8.250 nan 0.000 0.533 122 D N -1.446 118.935 120.400 -0.031 0.000 2.665 122 D HA 0.078 4.718 4.640 -0.000 0.000 0.287 122 D C 1.015 177.294 176.300 -0.035 0.000 1.266 122 D CA -0.306 53.683 54.000 -0.019 0.000 0.830 122 D CB 1.631 42.426 40.800 -0.009 0.000 1.356 122 D HN -0.223 nan 8.370 nan 0.000 0.437 123 V N 0.815 120.715 119.914 -0.024 0.000 2.469 123 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 123 V C 1.886 177.903 176.094 -0.129 0.000 1.064 123 V CA 1.954 64.216 62.300 -0.064 0.000 1.066 123 V CB -1.139 30.682 31.823 -0.004 0.000 0.667 123 V HN 0.681 nan 8.190 nan 0.000 0.461 124 N N 0.840 119.495 118.700 -0.076 0.000 2.309 124 N HA -0.220 4.520 4.740 -0.000 0.000 0.182 124 N C 1.125 176.593 175.510 -0.071 0.000 1.018 124 N CA 1.787 54.792 53.050 -0.075 0.000 0.876 124 N CB -0.548 37.917 38.487 -0.036 0.000 0.972 124 N HN 0.524 nan 8.380 nan 0.000 0.434 125 D N 0.797 121.160 120.400 -0.062 0.000 2.347 125 D HA 0.107 4.747 4.640 -0.000 0.000 0.215 125 D C 0.565 176.824 176.300 -0.069 0.000 0.976 125 D CA 0.068 54.041 54.000 -0.046 0.000 0.884 125 D CB 0.304 41.077 40.800 -0.044 0.000 0.915 125 D HN 0.318 nan 8.370 nan 0.000 0.526 126 L N 2.239 123.396 121.223 -0.111 0.000 2.416 126 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 126 L C -1.984 174.822 176.870 -0.107 0.000 1.161 126 L CA -1.754 53.016 54.840 -0.118 0.000 0.845 126 L CB -0.073 41.870 42.059 -0.193 0.000 1.119 126 L HN -0.265 nan 8.230 nan 0.000 0.464 127 P HA -0.110 nan 4.420 nan 0.000 0.261 127 P C 0.516 177.765 177.300 -0.085 0.000 1.165 127 P CA 0.217 63.292 63.100 -0.042 0.000 0.759 127 P CB 0.500 32.195 31.700 -0.007 0.000 0.772 128 E N 1.946 122.101 120.200 -0.074 0.000 2.070 128 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 128 E C 1.542 178.115 176.600 -0.044 0.000 1.004 128 E CA 1.383 57.737 56.400 -0.075 0.000 0.805 128 E CB -0.178 29.498 29.700 -0.040 0.000 0.744 128 E HN 0.307 nan 8.360 nan 0.000 0.451 129 L N 1.223 122.435 121.223 -0.018 0.000 2.042 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 129 L C 2.450 179.331 176.870 0.019 0.000 1.076 129 L CA 1.412 56.255 54.840 0.005 0.000 0.749 129 L CB -1.212 40.852 42.059 0.009 0.000 0.893 129 L HN 0.199 nan 8.230 nan 0.000 0.432 130 L N -0.078 121.150 121.223 0.008 0.000 2.017 130 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 130 L C 2.553 179.453 176.870 0.049 0.000 1.073 130 L CA 1.872 56.730 54.840 0.030 0.000 0.745 130 L CB -0.656 41.414 42.059 0.019 0.000 0.894 130 L HN 0.245 nan 8.230 nan 0.000 0.432 131 K N -0.622 119.740 120.400 -0.064 0.000 2.063 131 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 131 K C 2.048 178.793 176.600 0.241 0.000 1.048 131 K CA 1.388 57.619 56.287 -0.093 0.000 0.928 131 K CB -0.424 31.686 32.500 -0.649 0.000 0.713 131 K HN 0.485 nan 8.250 nan 0.000 0.442 132 A N 1.368 124.269 122.820 0.134 0.000 1.898 132 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 132 A C 2.159 179.872 177.584 0.215 0.000 1.181 132 A CA 1.355 53.504 52.037 0.188 0.000 0.620 132 A CB -0.480 18.579 19.000 0.100 0.000 0.819 132 A HN 0.350 nan 8.150 nan 0.000 0.442 133 Q N -0.317 119.575 119.800 0.154 0.000 2.084 133 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 133 Q C 1.947 178.070 176.000 0.206 0.000 0.978 133 Q CA 1.775 57.659 55.803 0.135 0.000 0.844 133 Q CB -0.249 28.530 28.738 0.067 0.000 0.898 133 Q HN 0.719 nan 8.270 nan 0.000 0.426 134 I N 0.395 121.123 120.570 0.262 0.000 2.142 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 134 I C 2.477 178.837 176.117 0.406 0.000 1.078 134 I CA 1.006 62.507 61.300 0.334 0.000 1.343 134 I CB -0.506 37.785 38.000 0.486 0.000 1.046 134 I HN 0.290 nan 8.210 nan 0.000 0.405 135 A N 0.017 123.090 122.820 0.423 0.000 1.883 135 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 135 A C 2.352 180.079 177.584 0.237 0.000 1.186 135 A CA 1.975 54.192 52.037 0.301 0.000 0.624 135 A CB -1.208 17.990 19.000 0.330 0.000 0.822 135 A HN 0.551 nan 8.150 nan 0.000 0.444 136 H N -1.809 117.365 119.070 0.173 0.000 2.352 136 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 136 H C 1.958 177.345 175.328 0.099 0.000 1.097 136 H CA 2.084 58.224 56.048 0.153 0.000 1.311 136 H CB -0.336 29.515 29.762 0.147 0.000 1.377 136 H HN 0.504 nan 8.280 nan 0.000 0.504 137 F N 0.687 120.621 119.950 -0.027 0.000 2.069 137 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 137 F C 2.013 177.519 175.800 -0.490 0.000 1.113 137 F CA 1.636 59.440 58.000 -0.327 0.000 1.214 137 F CB -0.841 37.818 39.000 -0.570 0.000 0.978 137 F HN 0.026 nan 8.300 nan 0.000 0.474 138 F N 0.798 120.620 119.950 -0.213 0.000 2.259 138 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 138 F C 2.405 178.098 175.800 -0.178 0.000 1.088 138 F CA 1.407 59.221 58.000 -0.310 0.000 1.358 138 F CB -0.884 38.027 39.000 -0.148 0.000 1.040 138 F HN 0.026 nan 8.300 nan 0.000 0.505 139 E N -1.070 119.071 120.200 -0.098 0.000 2.171 139 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 139 E C 1.399 177.667 176.600 -0.553 0.000 0.997 139 E CA 1.357 57.547 56.400 -0.350 0.000 0.810 139 E CB -0.014 29.379 29.700 -0.512 0.000 0.738 139 E HN 0.420 nan 8.360 nan 0.000 0.467 140 H N -2.640 116.278 119.070 -0.253 0.000 3.360 140 H HA 0.014 4.570 4.556 -0.000 0.000 0.262 140 H C 1.132 176.308 175.328 -0.254 0.000 1.149 140 H CA 0.310 56.194 56.048 -0.272 0.000 1.181 140 H CB 0.412 29.912 29.762 -0.437 0.000 1.564 140 H HN 0.290 nan 8.280 nan 0.000 0.565 141 Y N 1.110 121.079 120.300 -0.553 0.000 2.373 141 Y HA 0.134 4.684 4.550 -0.000 0.000 0.293 141 Y C 1.456 177.151 175.900 -0.341 0.000 1.129 141 Y CA 0.419 58.127 58.100 -0.653 0.000 1.226 141 Y CB -0.404 37.274 38.460 -1.303 0.000 1.000 141 Y HN -0.189 nan 8.280 nan 0.000 0.549 142 K N 0.612 120.650 120.400 -0.604 0.000 2.437 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 142 K C 0.885 177.360 176.600 -0.207 0.000 1.024 142 K CA 0.246 56.238 56.287 -0.491 0.000 1.148 142 K CB -0.003 32.168 32.500 -0.548 0.000 0.860 142 K HN 0.152 nan 8.250 nan 0.000 0.515 143 D N 0.620 120.952 120.400 -0.114 0.000 2.228 143 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 143 D C 0.926 177.205 176.300 -0.034 0.000 0.988 143 D CA 1.149 55.132 54.000 -0.028 0.000 0.864 143 D CB 0.261 41.079 40.800 0.030 0.000 0.928 143 D HN 0.254 nan 8.370 nan 0.000 0.469 144 L N 0.267 121.456 121.223 -0.056 0.000 2.769 144 L HA 0.176 4.516 4.340 -0.000 0.000 0.240 144 L C 0.388 177.231 176.870 -0.045 0.000 1.163 144 L CA -0.050 54.767 54.840 -0.039 0.000 0.962 144 L CB 0.494 42.533 42.059 -0.033 0.000 1.258 144 L HN -0.222 nan 8.230 nan 0.000 0.513 145 E N 1.460 121.619 120.200 -0.069 0.000 2.001 145 E HA 0.043 4.393 4.350 -0.000 0.000 0.279 145 E C 0.672 177.253 176.600 -0.031 0.000 1.045 145 E CA -0.225 56.134 56.400 -0.068 0.000 0.833 145 E CB 0.946 30.572 29.700 -0.125 0.000 1.077 145 E HN 0.291 nan 8.360 nan 0.000 0.397 146 K N 2.121 122.512 120.400 -0.015 0.000 2.001 146 K HA -0.193 4.126 4.320 -0.000 0.000 0.223 146 K C 1.556 178.167 176.600 0.018 0.000 1.055 146 K CA 1.722 58.010 56.287 0.002 0.000 0.965 146 K CB -0.447 32.055 32.500 0.002 0.000 0.730 146 K HN 0.383 nan 8.250 nan 0.000 0.449 147 G N 0.961 109.769 108.800 0.013 0.000 3.094 147 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.208 147 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.208 147 G C -0.296 174.633 174.900 0.047 0.000 1.189 147 G CA -0.186 44.934 45.100 0.032 0.000 0.856 147 G HN 0.237 nan 8.290 nan 0.000 0.510 148 K N -0.363 120.063 120.400 0.042 0.000 2.482 148 K HA 0.615 4.934 4.320 -0.000 0.000 0.257 148 K C -1.304 175.350 176.600 0.089 0.000 0.969 148 K CA -1.081 55.198 56.287 -0.013 0.000 0.842 148 K CB 2.428 34.860 32.500 -0.112 0.000 1.359 148 K HN 0.320 nan 8.250 nan 0.000 0.441 149 W N 0.012 121.262 121.300 -0.083 0.000 3.319 149 W HA 0.562 5.222 4.660 -0.000 0.000 0.300 149 W C -2.386 174.097 176.519 -0.060 0.000 1.244 149 W CA -0.756 56.544 57.345 -0.076 0.000 1.193 149 W CB 0.169 29.593 29.460 -0.059 0.000 1.359 149 W HN 0.270 nan 8.180 nan 0.000 0.568 150 V N 2.427 122.462 119.914 0.201 0.000 2.777 150 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 150 V C -0.782 175.434 176.094 0.204 0.000 1.112 150 V CA -0.708 61.574 62.300 -0.030 0.000 0.917 150 V CB 1.903 33.727 31.823 0.002 0.000 1.018 150 V HN 0.519 nan 8.190 nan 0.000 0.426 151 K N 2.770 123.270 120.400 0.167 0.000 2.397 151 K HA 0.762 5.082 4.320 -0.000 0.000 0.253 151 K C -1.496 175.125 176.600 0.034 0.000 0.932 151 K CA -0.523 55.861 56.287 0.161 0.000 0.795 151 K CB 2.253 34.916 32.500 0.272 0.000 1.159 151 K HN 0.444 nan 8.250 nan 0.000 0.424 152 V N 5.016 124.929 119.914 -0.001 0.000 2.334 152 V HA 0.137 4.257 4.120 -0.000 0.000 0.267 152 V C 0.363 176.425 176.094 -0.054 0.000 1.040 152 V CA -0.063 62.203 62.300 -0.057 0.000 0.866 152 V CB 1.056 32.849 31.823 -0.049 0.000 1.019 152 V HN 0.929 nan 8.190 nan 0.000 0.468 153 E N 3.423 123.575 120.200 -0.080 0.000 2.166 153 E HA 0.402 4.752 4.350 -0.000 0.000 0.192 153 E C 1.045 177.607 176.600 -0.062 0.000 0.967 153 E CA 0.753 57.123 56.400 -0.050 0.000 0.840 153 E CB 0.523 30.197 29.700 -0.042 0.000 0.795 153 E HN 0.900 nan 8.360 nan 0.000 0.470 154 G N -0.182 108.530 108.800 -0.147 0.000 2.340 154 G HA2 0.005 3.965 3.960 -0.000 0.000 0.282 154 G HA3 0.005 3.965 3.960 -0.000 0.000 0.282 154 G C -1.977 172.809 174.900 -0.190 0.000 1.312 154 G CA -1.006 44.015 45.100 -0.131 0.000 0.942 154 G HN 0.082 nan 8.290 nan 0.000 0.495 155 W N 0.798 122.111 121.300 0.021 0.000 2.496 155 W HA 0.730 5.390 4.660 -0.000 0.000 0.327 155 W C 0.513 177.040 176.519 0.013 0.000 1.086 155 W CA -0.164 57.192 57.345 0.019 0.000 1.222 155 W CB 1.816 31.292 29.460 0.026 0.000 1.304 155 W HN 0.714 nan 8.180 nan 0.000 0.547 156 E N 0.872 121.225 120.200 0.255 0.000 2.423 156 E HA 0.227 4.577 4.350 -0.000 0.000 0.269 156 E C -0.438 176.257 176.600 0.158 0.000 0.948 156 E CA -0.995 55.499 56.400 0.156 0.000 0.802 156 E CB 1.432 31.180 29.700 0.080 0.000 1.339 156 E HN 0.458 nan 8.360 nan 0.000 0.445 157 N N -0.163 118.596 118.700 0.098 0.000 2.405 157 N HA 0.243 4.983 4.740 -0.000 0.000 0.269 157 N C 0.458 176.004 175.510 0.059 0.000 1.249 157 N CA 0.141 53.235 53.050 0.073 0.000 0.974 157 N CB 0.239 38.754 38.487 0.047 0.000 1.204 157 N HN 0.453 nan 8.380 nan 0.000 0.565 158 A N -0.538 122.306 122.820 0.040 0.000 1.933 158 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 158 A C 1.931 179.527 177.584 0.019 0.000 1.175 158 A CA 1.881 53.934 52.037 0.026 0.000 0.628 158 A CB -1.154 17.852 19.000 0.011 0.000 0.814 158 A HN 0.922 nan 8.150 nan 0.000 0.444 159 E N 0.087 120.298 120.200 0.017 0.000 2.106 159 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 159 E C 1.966 178.576 176.600 0.017 0.000 0.984 159 E CA 1.188 57.595 56.400 0.013 0.000 0.806 159 E CB -0.434 29.273 29.700 0.011 0.000 0.750 159 E HN 0.439 nan 8.360 nan 0.000 0.458 160 A N 1.684 124.519 122.820 0.025 0.000 1.933 160 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 160 A C 2.516 180.113 177.584 0.022 0.000 1.175 160 A CA 1.801 53.852 52.037 0.024 0.000 0.628 160 A CB -0.860 18.159 19.000 0.030 0.000 0.814 160 A HN 0.460 nan 8.150 nan 0.000 0.444 161 A N 0.199 123.036 122.820 0.028 0.000 1.851 161 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 161 A C 2.072 179.664 177.584 0.014 0.000 1.195 161 A CA 2.078 54.129 52.037 0.024 0.000 0.622 161 A CB -0.593 18.427 19.000 0.033 0.000 0.831 161 A HN 0.509 nan 8.150 nan 0.000 0.444 162 K N -0.266 120.139 120.400 0.008 0.000 2.160 162 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 162 K C 2.089 178.693 176.600 0.006 0.000 1.047 162 K CA 1.276 57.563 56.287 0.000 0.000 0.930 162 K CB -0.300 32.196 32.500 -0.007 0.000 0.720 162 K HN 0.493 nan 8.250 nan 0.000 0.450 163 A N 0.811 123.638 122.820 0.011 0.000 1.903 163 A HA -0.129 4.191 4.320 -0.000 0.000 0.213 163 A C 2.013 179.610 177.584 0.022 0.000 1.185 163 A CA 1.068 53.114 52.037 0.015 0.000 0.628 163 A CB -0.291 18.717 19.000 0.013 0.000 0.830 163 A HN 0.311 nan 8.150 nan 0.000 0.446 164 E N -0.110 120.101 120.200 0.019 0.000 2.130 164 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 164 E C 1.718 178.341 176.600 0.037 0.000 0.998 164 E CA 1.453 57.866 56.400 0.022 0.000 0.806 164 E CB -0.234 29.472 29.700 0.011 0.000 0.738 164 E HN 0.693 nan 8.360 nan 0.000 0.459 165 I N -0.320 120.272 120.570 0.036 0.000 2.163 165 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 165 I C 2.304 178.478 176.117 0.093 0.000 1.081 165 I CA 0.682 62.014 61.300 0.054 0.000 1.353 165 I CB -0.231 37.781 38.000 0.019 0.000 1.054 165 I HN 0.025 nan 8.210 nan 0.000 0.407 166 V N 1.123 121.074 119.914 0.061 0.000 2.282 166 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 166 V C 2.685 178.851 176.094 0.119 0.000 1.057 166 V CA 2.209 64.564 62.300 0.092 0.000 1.032 166 V CB -1.195 30.656 31.823 0.046 0.000 0.645 166 V HN 0.530 nan 8.190 nan 0.000 0.447 167 A N -0.546 122.319 122.820 0.075 0.000 1.930 167 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 167 A C 2.448 180.072 177.584 0.066 0.000 1.175 167 A CA 2.162 54.235 52.037 0.060 0.000 0.627 167 A CB -0.590 18.431 19.000 0.035 0.000 0.815 167 A HN 0.526 nan 8.150 nan 0.000 0.443 168 S N -1.301 114.446 115.700 0.079 0.000 2.406 168 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 168 S C 1.607 176.270 174.600 0.105 0.000 1.020 168 S CA 1.098 59.341 58.200 0.072 0.000 0.965 168 S CB -0.446 62.795 63.200 0.068 0.000 0.798 168 S HN 0.610 nan 8.310 nan 0.000 0.488 169 F N 2.893 122.856 119.950 0.020 0.000 2.113 169 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 169 F C 2.317 178.128 175.800 0.017 0.000 1.103 169 F CA 1.321 59.338 58.000 0.028 0.000 1.248 169 F CB -0.171 38.842 39.000 0.022 0.000 0.999 169 F HN 0.033 nan 8.300 nan 0.000 0.475 170 E N 0.359 120.613 120.200 0.090 0.000 2.058 170 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 170 E C 2.344 178.895 176.600 -0.080 0.000 0.997 170 E CA 1.228 57.623 56.400 -0.007 0.000 0.801 170 E CB -0.644 29.091 29.700 0.059 0.000 0.746 170 E HN 0.429 nan 8.360 nan 0.000 0.450 171 R N 0.428 120.900 120.500 -0.047 0.000 2.152 171 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 171 R C 2.054 178.306 176.300 -0.080 0.000 1.117 171 R CA 1.087 57.157 56.100 -0.050 0.000 0.981 171 R CB -0.031 30.256 30.300 -0.022 0.000 0.870 171 R HN 0.123 nan 8.270 nan 0.000 0.451 172 A N 0.732 123.475 122.820 -0.128 0.000 1.930 172 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 172 A C 1.758 179.231 177.584 -0.185 0.000 1.176 172 A CA 0.962 52.914 52.037 -0.142 0.000 0.632 172 A CB -0.099 18.812 19.000 -0.148 0.000 0.819 172 A HN 0.224 nan 8.150 nan 0.000 0.445 173 K N -0.021 120.214 120.400 -0.276 0.000 2.555 173 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 173 K C 0.620 177.146 176.600 -0.123 0.000 1.032 173 K CA 0.635 56.785 56.287 -0.228 0.000 1.004 173 K CB 0.029 32.357 32.500 -0.287 0.000 0.804 173 K HN 0.534 nan 8.250 nan 0.000 0.496 174 N N 0.219 118.864 118.700 -0.092 0.000 2.820 174 N HA -0.015 4.725 4.740 -0.000 0.000 0.236 174 N C 0.486 175.966 175.510 -0.050 0.000 1.023 174 N CA 0.030 53.045 53.050 -0.059 0.000 1.062 174 N CB -0.010 38.451 38.487 -0.043 0.000 1.582 174 N HN -0.086 nan 8.380 nan 0.000 0.485 175 K N 0.000 120.371 120.400 -0.048 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 175 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543