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 1obw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV 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 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 L N 1.007 122.222 121.223 -0.013 0.000 2.191 2 L HA -0.001 4.340 4.340 0.002 0.000 0.212 2 L C 2.156 179.019 176.870 -0.012 0.000 1.103 2 L CA 1.105 55.932 54.840 -0.021 0.000 0.769 2 L CB -0.717 41.346 42.059 0.007 0.000 0.908 2 L HN 0.613 nan 8.230 nan 0.000 0.438 3 L N -0.324 120.902 121.223 0.005 0.000 2.265 3 L HA -0.158 4.182 4.340 0.002 0.000 0.215 3 L C 1.239 178.109 176.870 -0.000 0.000 1.117 3 L CA 0.813 55.655 54.840 0.004 0.000 0.782 3 L CB -0.471 41.600 42.059 0.021 0.000 0.914 3 L HN 0.433 nan 8.230 nan 0.000 0.441 4 N N -0.417 118.293 118.700 0.015 0.000 2.251 4 N HA 0.111 4.851 4.740 0.002 0.000 0.217 4 N C 0.015 175.552 175.510 0.045 0.000 1.124 4 N CA 0.011 53.104 53.050 0.070 0.000 0.843 4 N CB 0.853 39.377 38.487 0.062 0.000 1.024 4 N HN 0.036 nan 8.380 nan 0.000 0.501 5 V N 3.127 123.015 119.914 -0.044 0.000 2.637 5 V HA 0.116 4.237 4.120 0.002 0.000 0.296 5 V C -1.830 174.279 176.094 0.025 0.000 1.046 5 V CA -1.021 61.238 62.300 -0.069 0.000 1.066 5 V CB 0.634 32.361 31.823 -0.160 0.000 0.968 5 V HN 0.039 nan 8.190 nan 0.000 0.483 6 P HA 0.114 nan 4.420 nan 0.000 0.269 6 P C 0.475 177.957 177.300 0.303 0.000 1.215 6 P CA -0.028 63.254 63.100 0.304 0.000 0.780 6 P CB 0.648 32.536 31.700 0.314 0.000 0.898 7 A N 1.966 124.980 122.820 0.323 0.000 1.972 7 A HA 0.252 4.573 4.320 0.002 0.000 0.219 7 A C 1.072 178.686 177.584 0.050 0.000 1.169 7 A CA 1.913 54.062 52.037 0.186 0.000 0.635 7 A CB -1.121 18.002 19.000 0.204 0.000 0.810 7 A HN 0.736 nan 8.150 nan 0.000 0.446 8 G N -2.787 106.002 108.800 -0.018 0.000 2.377 8 G HA2 0.375 4.336 3.960 0.002 0.000 0.297 8 G HA3 0.375 4.336 3.960 0.002 0.000 0.297 8 G C -0.020 174.706 174.900 -0.289 0.000 1.547 8 G CA -0.098 44.806 45.100 -0.327 0.000 0.833 8 G HN -0.008 nan 8.290 nan 0.000 0.583 9 K N -0.897 119.236 120.400 -0.444 0.000 2.148 9 K HA 0.021 4.341 4.320 0.002 0.000 0.204 9 K C 0.019 176.520 176.600 -0.165 0.000 1.050 9 K CA 1.367 57.520 56.287 -0.223 0.000 0.942 9 K CB 0.225 32.587 32.500 -0.231 0.000 0.724 9 K HN 0.369 nan 8.250 nan 0.000 0.446 10 D N 0.245 120.532 120.400 -0.187 0.000 2.527 10 D HA 0.148 4.788 4.640 0.002 0.000 0.242 10 D C -0.999 175.208 176.300 -0.154 0.000 1.285 10 D CA -0.176 53.740 54.000 -0.139 0.000 0.886 10 D CB 0.296 41.042 40.800 -0.091 0.000 1.402 10 D HN -0.113 nan 8.370 nan 0.000 0.528 11 L N 2.974 124.074 121.223 -0.205 0.000 2.439 11 L HA 0.373 4.714 4.340 0.002 0.000 0.269 11 L C -1.105 175.676 176.870 -0.149 0.000 1.179 11 L CA -1.045 53.666 54.840 -0.215 0.000 0.828 11 L CB 0.901 42.744 42.059 -0.359 0.000 1.106 11 L HN 0.315 nan 8.230 nan 0.000 0.467 12 P HA 0.105 nan 4.420 nan 0.000 0.268 12 P C 0.262 177.517 177.300 -0.075 0.000 1.329 12 P CA 0.103 63.146 63.100 -0.096 0.000 0.899 12 P CB 0.564 32.230 31.700 -0.057 0.000 1.378 13 E N 0.103 120.261 120.200 -0.070 0.000 2.170 13 E HA -0.012 4.339 4.350 0.002 0.000 0.191 13 E C 0.620 177.193 176.600 -0.045 0.000 0.981 13 E CA 0.775 57.144 56.400 -0.051 0.000 0.830 13 E CB -0.202 29.474 29.700 -0.040 0.000 0.775 13 E HN 0.116 nan 8.360 nan 0.000 0.470 14 D N 0.643 121.000 120.400 -0.072 0.000 2.469 14 D HA 0.251 4.892 4.640 0.002 0.000 0.251 14 D C -0.906 175.265 176.300 -0.214 0.000 1.173 14 D CA -0.628 53.326 54.000 -0.077 0.000 0.882 14 D CB 0.541 41.306 40.800 -0.059 0.000 1.129 14 D HN 0.137 nan 8.370 nan 0.000 0.549 15 I N -0.622 119.819 120.570 -0.214 0.000 2.957 15 I HA 0.622 4.793 4.170 0.002 0.000 0.310 15 I C -1.187 174.742 176.117 -0.313 0.000 1.063 15 I CA -1.022 60.128 61.300 -0.250 0.000 1.033 15 I CB 1.800 39.728 38.000 -0.120 0.000 1.230 15 I HN 0.009 nan 8.210 nan 0.000 0.447 16 Y N 2.473 122.727 120.300 -0.078 0.000 2.360 16 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 16 Y C -0.154 175.663 175.900 -0.139 0.000 1.039 16 Y CA -1.056 56.984 58.100 -0.101 0.000 1.109 16 Y CB 2.070 40.469 38.460 -0.102 0.000 1.201 16 Y HN 0.270 nan 8.280 nan 0.000 0.458 17 V N 4.103 124.030 119.914 0.020 0.000 2.448 17 V HA 0.351 4.472 4.120 0.002 0.000 0.295 17 V C -0.601 175.365 176.094 -0.214 0.000 1.025 17 V CA -1.088 61.133 62.300 -0.131 0.000 0.859 17 V CB 1.722 33.480 31.823 -0.108 0.000 0.988 17 V HN 0.501 nan 8.190 nan 0.000 0.431 18 V N 6.158 125.808 119.914 -0.439 0.000 2.427 18 V HA 0.276 4.397 4.120 0.002 0.000 0.268 18 V C 0.300 176.193 176.094 -0.335 0.000 1.046 18 V CA -0.354 61.666 62.300 -0.467 0.000 0.970 18 V CB 0.925 32.267 31.823 -0.800 0.000 1.001 18 V HN 0.543 nan 8.190 nan 0.000 0.476 19 I N 4.966 125.435 120.570 -0.169 0.000 2.471 19 I HA 0.203 4.374 4.170 0.002 0.000 0.286 19 I C 1.239 177.341 176.117 -0.025 0.000 1.079 19 I CA 0.456 61.706 61.300 -0.083 0.000 1.398 19 I CB 0.790 38.760 38.000 -0.050 0.000 1.403 19 I HN 0.746 nan 8.210 nan 0.000 0.530 20 E N 5.295 125.515 120.200 0.034 0.000 2.162 20 E HA 0.259 4.610 4.350 0.002 0.000 0.193 20 E C -0.104 176.557 176.600 0.101 0.000 0.953 20 E CA 0.615 57.075 56.400 0.100 0.000 0.849 20 E CB 0.624 30.438 29.700 0.191 0.000 0.810 20 E HN 0.479 nan 8.360 nan 0.000 0.470 21 I N 2.253 122.876 120.570 0.088 0.000 2.478 21 I HA 0.271 4.442 4.170 0.002 0.000 0.287 21 I C -2.623 173.524 176.117 0.051 0.000 1.042 21 I CA -2.753 58.586 61.300 0.066 0.000 1.067 21 I CB 2.085 39.995 38.000 -0.150 0.000 1.233 21 I HN -0.218 nan 8.210 nan 0.000 0.431 22 P HA 0.116 nan 4.420 nan 0.000 0.269 22 P C -0.319 177.038 177.300 0.096 0.000 1.209 22 P CA -0.273 62.870 63.100 0.072 0.000 0.776 22 P CB 0.602 32.343 31.700 0.068 0.000 0.876 23 A N 2.747 125.625 122.820 0.096 0.000 2.483 23 A HA 0.156 4.477 4.320 0.002 0.000 0.238 23 A C 0.950 178.593 177.584 0.098 0.000 1.070 23 A CA 0.364 52.474 52.037 0.122 0.000 0.770 23 A CB -1.062 17.999 19.000 0.101 0.000 1.008 23 A HN 0.730 nan 8.150 nan 0.000 0.497 24 N N -1.692 117.081 118.700 0.122 0.000 2.740 24 N HA -0.126 4.615 4.740 0.002 0.000 0.248 24 N C -0.240 175.171 175.510 -0.165 0.000 1.062 24 N CA 1.220 54.162 53.050 -0.181 0.000 0.704 24 N CB -1.379 36.990 38.487 -0.197 0.000 0.968 24 N HN 1.285 nan 8.380 nan 0.000 0.547 25 A N -0.506 122.322 122.820 0.013 0.000 2.312 25 A HA 0.644 4.965 4.320 0.002 0.000 0.310 25 A C -0.057 177.585 177.584 0.096 0.000 1.139 25 A CA -0.501 51.571 52.037 0.058 0.000 0.886 25 A CB 0.584 19.664 19.000 0.132 0.000 1.350 25 A HN 0.305 nan 8.150 nan 0.000 0.479 26 D N 0.497 120.968 120.400 0.118 0.000 2.361 26 D HA 0.298 4.939 4.640 0.002 0.000 0.239 26 D C -2.176 174.250 176.300 0.209 0.000 1.200 26 D CA -0.624 53.466 54.000 0.150 0.000 0.915 26 D CB 0.081 40.965 40.800 0.139 0.000 1.170 26 D HN 0.145 nan 8.370 nan 0.000 0.444 27 P HA 0.271 nan 4.420 nan 0.000 0.220 27 P C -0.509 176.915 177.300 0.205 0.000 1.806 27 P CA 0.072 63.328 63.100 0.259 0.000 0.976 27 P CB -0.379 31.465 31.700 0.240 0.000 1.952 28 I N 0.598 121.242 120.570 0.124 0.000 2.389 28 I HA 0.305 4.476 4.170 0.002 0.000 0.288 28 I C 0.623 176.622 176.117 -0.197 0.000 0.999 28 I CA -0.912 60.310 61.300 -0.129 0.000 1.129 28 I CB 2.321 40.137 38.000 -0.306 0.000 1.288 28 I HN -0.130 nan 8.210 nan 0.000 0.444 29 K N 6.344 126.633 120.400 -0.185 0.000 2.284 29 K HA 0.346 4.667 4.320 0.002 0.000 0.287 29 K C -1.391 175.098 176.600 -0.186 0.000 1.081 29 K CA -0.285 55.965 56.287 -0.061 0.000 0.910 29 K CB 0.468 33.021 32.500 0.087 0.000 1.088 29 K HN 0.360 nan 8.250 nan 0.000 0.478 30 Y N 1.793 122.107 120.300 0.022 0.000 2.453 30 Y HA 0.302 4.854 4.550 0.002 0.000 0.326 30 Y C 0.207 176.153 175.900 0.077 0.000 1.186 30 Y CA -0.524 57.599 58.100 0.038 0.000 1.200 30 Y CB 1.588 40.072 38.460 0.041 0.000 1.247 30 Y HN 0.566 nan 8.280 nan 0.000 0.482 31 E N 1.528 121.889 120.200 0.267 0.000 2.340 31 E HA 0.411 4.762 4.350 0.002 0.000 0.273 31 E C -1.620 175.062 176.600 0.137 0.000 0.891 31 E CA -0.824 55.672 56.400 0.160 0.000 0.757 31 E CB 1.374 31.123 29.700 0.082 0.000 1.231 31 E HN 0.428 nan 8.360 nan 0.000 0.439 32 I N 3.279 123.894 120.570 0.074 0.000 2.452 32 I HA 0.064 4.235 4.170 0.002 0.000 0.287 32 I C 0.162 176.224 176.117 -0.092 0.000 1.079 32 I CA -0.131 61.202 61.300 0.055 0.000 1.387 32 I CB 0.318 38.398 38.000 0.133 0.000 1.404 32 I HN 0.613 nan 8.210 nan 0.000 0.522 33 D N 5.585 125.905 120.400 -0.135 0.000 2.401 33 D HA 0.032 4.673 4.640 0.002 0.000 0.254 33 D C 1.078 177.261 176.300 -0.196 0.000 1.192 33 D CA 0.085 53.879 54.000 -0.344 0.000 0.885 33 D CB 0.940 41.328 40.800 -0.685 0.000 1.147 33 D HN 0.291 nan 8.370 nan 0.000 0.478 34 K N 2.301 122.584 120.400 -0.195 0.000 2.074 34 K HA -0.187 4.134 4.320 0.002 0.000 0.209 34 K C 1.617 178.163 176.600 -0.089 0.000 1.048 34 K CA 1.437 57.647 56.287 -0.129 0.000 0.926 34 K CB 0.038 32.458 32.500 -0.132 0.000 0.713 34 K HN 0.547 nan 8.250 nan 0.000 0.444 35 E N -0.265 119.872 120.200 -0.104 0.000 2.012 35 E HA -0.173 4.178 4.350 0.002 0.000 0.197 35 E C 2.020 178.605 176.600 -0.025 0.000 1.007 35 E CA 1.848 58.212 56.400 -0.060 0.000 0.816 35 E CB -0.070 29.589 29.700 -0.067 0.000 0.762 35 E HN 0.416 nan 8.360 nan 0.000 0.451 36 S N -1.430 114.261 115.700 -0.016 0.000 2.486 36 S HA 0.189 4.659 4.470 0.002 0.000 0.220 36 S C 1.653 176.285 174.600 0.052 0.000 1.011 36 S CA 0.399 58.628 58.200 0.049 0.000 0.921 36 S CB 0.873 64.157 63.200 0.139 0.000 0.785 36 S HN 0.444 nan 8.310 nan 0.000 0.517 37 G N 1.190 110.008 108.800 0.031 0.000 2.143 37 G HA2 -0.075 3.886 3.960 0.002 0.000 0.249 37 G HA3 -0.075 3.886 3.960 0.002 0.000 0.249 37 G C 0.187 175.138 174.900 0.085 0.000 0.981 37 G CA 0.057 45.183 45.100 0.043 0.000 0.665 37 G HN 1.198 nan 8.290 nan 0.000 0.528 38 A N -0.631 122.283 122.820 0.155 0.000 2.279 38 A HA 0.821 5.142 4.320 0.002 0.000 0.303 38 A C 0.252 178.016 177.584 0.300 0.000 1.108 38 A CA -0.403 51.763 52.037 0.214 0.000 0.830 38 A CB 1.051 20.204 19.000 0.256 0.000 1.106 38 A HN 1.345 nan 8.150 nan 0.000 0.493 39 L N 1.709 123.055 121.223 0.205 0.000 2.385 39 L HA 0.425 4.766 4.340 0.002 0.000 0.281 39 L C -1.309 175.764 176.870 0.339 0.000 1.106 39 L CA 0.447 55.409 54.840 0.203 0.000 0.856 39 L CB -0.687 41.367 42.059 -0.009 0.000 1.186 39 L HN 0.481 nan 8.230 nan 0.000 0.453 40 F N 3.978 123.994 119.950 0.110 0.000 2.425 40 F HA 0.418 4.946 4.527 0.001 0.000 0.331 40 F C 0.155 176.053 175.800 0.163 0.000 1.085 40 F CA -0.831 57.235 58.000 0.110 0.000 1.028 40 F CB 1.540 40.570 39.000 0.049 0.000 1.177 40 F HN 0.021 nan 8.300 nan 0.000 0.487 41 V N 3.304 123.328 119.914 0.183 0.000 2.479 41 V HA 0.015 4.136 4.120 0.002 0.000 0.281 41 V C 0.538 176.596 176.094 -0.060 0.000 1.031 41 V CA 0.153 62.401 62.300 -0.085 0.000 1.038 41 V CB 0.930 32.579 31.823 -0.289 0.000 0.981 41 V HN 0.745 nan 8.190 nan 0.000 0.478 42 D N 3.491 123.827 120.400 -0.107 0.000 2.262 42 D HA 0.106 4.747 4.640 0.002 0.000 0.212 42 D C 0.866 177.093 176.300 -0.122 0.000 0.964 42 D CA 0.749 54.719 54.000 -0.051 0.000 0.875 42 D CB 0.495 41.297 40.800 0.004 0.000 0.996 42 D HN 0.507 nan 8.370 nan 0.000 0.497 43 R N -0.794 119.559 120.500 -0.245 0.000 2.604 43 R HA 0.178 4.519 4.340 0.002 0.000 0.261 43 R C -1.612 174.468 176.300 -0.366 0.000 1.080 43 R CA -0.589 55.381 56.100 -0.217 0.000 0.917 43 R CB 0.636 30.895 30.300 -0.068 0.000 1.252 43 R HN -0.146 nan 8.270 nan 0.000 0.456 44 F N 3.668 123.606 119.950 -0.020 0.000 2.390 44 F HA 0.393 4.921 4.527 0.002 0.000 0.361 44 F C 0.945 176.749 175.800 0.007 0.000 1.124 44 F CA -0.336 57.656 58.000 -0.012 0.000 1.149 44 F CB 1.047 40.041 39.000 -0.012 0.000 1.160 44 F HN 0.245 nan 8.300 nan 0.000 0.501 45 M N 2.015 121.717 119.600 0.169 0.000 2.249 45 M HA 0.006 4.487 4.480 0.002 0.000 0.340 45 M C 1.232 177.591 176.300 0.099 0.000 1.166 45 M CA 0.458 55.823 55.300 0.109 0.000 1.115 45 M CB 0.546 33.230 32.600 0.141 0.000 1.606 45 M HN 0.606 nan 8.290 nan 0.000 0.448 46 S N -0.113 115.613 115.700 0.044 0.000 2.503 46 S HA 0.011 4.482 4.470 0.002 0.000 0.217 46 S C 0.669 175.286 174.600 0.029 0.000 0.999 46 S CA 0.227 58.449 58.200 0.037 0.000 0.914 46 S CB -0.101 63.107 63.200 0.012 0.000 0.782 46 S HN 0.883 nan 8.310 nan 0.000 0.520 47 T N 0.734 115.299 114.554 0.019 0.000 2.882 47 T HA 0.631 4.982 4.350 0.002 0.000 0.287 47 T C 0.082 174.823 174.700 0.068 0.000 1.014 47 T CA -0.681 61.434 62.100 0.024 0.000 1.049 47 T CB 1.392 70.255 68.868 -0.008 0.000 1.001 47 T HN 0.061 nan 8.240 nan 0.000 0.525 48 A N 3.338 126.201 122.820 0.072 0.000 3.056 48 A HA 0.573 4.894 4.320 0.002 0.000 0.274 48 A C 0.128 177.796 177.584 0.141 0.000 1.661 48 A CA -0.624 51.479 52.037 0.110 0.000 1.363 48 A CB -1.010 18.043 19.000 0.089 0.000 1.139 48 A HN 0.843 nan 8.150 nan 0.000 0.598 49 M N 0.898 120.602 119.600 0.173 0.000 2.631 49 M HA 0.691 5.172 4.480 0.002 0.000 0.288 49 M C -1.147 175.340 176.300 0.310 0.000 1.260 49 M CA -0.617 54.789 55.300 0.176 0.000 0.842 49 M CB 2.550 35.219 32.600 0.115 0.000 1.743 49 M HN 0.587 nan 8.290 nan 0.000 0.461 50 F N -0.928 119.145 119.950 0.204 0.000 2.601 50 F HA 0.655 5.183 4.527 0.001 0.000 0.309 50 F C -1.537 174.115 175.800 -0.248 0.000 1.089 50 F CA -1.309 56.752 58.000 0.102 0.000 0.940 50 F CB 0.519 39.567 39.000 0.079 0.000 1.273 50 F HN 0.371 nan 8.300 nan 0.000 0.450 51 Y N 3.417 123.545 120.300 -0.287 0.000 2.620 51 Y HA 0.189 4.740 4.550 0.002 0.000 0.330 51 Y C -1.347 174.301 175.900 -0.420 0.000 1.186 51 Y CA -1.008 56.567 58.100 -0.874 0.000 1.467 51 Y CB 0.396 38.601 38.460 -0.425 0.000 1.262 51 Y HN 0.456 nan 8.280 nan 0.000 0.550 52 P HA 0.015 nan 4.420 nan 0.000 0.231 52 P C -0.208 177.124 177.300 0.054 0.000 1.168 52 P CA 0.763 63.779 63.100 -0.141 0.000 0.779 52 P CB 0.432 31.979 31.700 -0.256 0.000 0.844 53 C N -0.747 118.594 119.300 0.068 0.000 3.213 53 C HA 0.380 4.841 4.460 0.002 0.000 0.319 53 C C 0.203 175.276 174.990 0.138 0.000 1.386 53 C CA -0.913 58.171 59.018 0.110 0.000 1.494 53 C CB 1.306 29.120 27.740 0.123 0.000 1.905 53 C HN 0.120 nan 8.230 nan 0.000 0.456 54 N N 0.671 119.437 118.700 0.110 0.000 2.479 54 N HA 0.185 4.926 4.740 0.002 0.000 0.257 54 N C -1.272 174.336 175.510 0.163 0.000 1.232 54 N CA 0.305 53.418 53.050 0.104 0.000 0.920 54 N CB 0.519 39.039 38.487 0.055 0.000 1.105 54 N HN 0.699 nan 8.380 nan 0.000 0.444 55 Y N -0.220 120.067 120.300 -0.021 0.000 2.391 55 Y HA 0.577 5.128 4.550 0.002 0.000 0.341 55 Y C 0.122 176.024 175.900 0.004 0.000 0.965 55 Y CA -0.380 57.718 58.100 -0.003 0.000 1.067 55 Y CB 1.267 39.644 38.460 -0.138 0.000 1.199 55 Y HN 0.644 nan 8.280 nan 0.000 0.450 56 G N 3.178 111.698 108.800 -0.467 0.000 2.635 56 G HA2 0.412 4.373 3.960 0.002 0.000 0.194 56 G HA3 0.412 4.373 3.960 0.002 0.000 0.194 56 G C -1.985 172.760 174.900 -0.258 0.000 1.198 56 G CA -0.090 44.823 45.100 -0.311 0.000 0.972 56 G HN 0.850 nan 8.290 nan 0.000 0.520 57 Y N -1.373 118.796 120.300 -0.219 0.000 2.655 57 Y HA 0.807 5.358 4.550 0.002 0.000 0.336 57 Y C -1.101 174.748 175.900 -0.086 0.000 1.154 57 Y CA -1.755 56.249 58.100 -0.161 0.000 1.055 57 Y CB 1.022 39.403 38.460 -0.131 0.000 1.295 57 Y HN 0.504 nan 8.280 nan 0.000 0.465 58 I N 2.831 123.433 120.570 0.053 0.000 2.336 58 I HA 0.255 4.426 4.170 0.002 0.000 0.292 58 I C -0.352 175.861 176.117 0.160 0.000 0.991 58 I CA -0.658 60.648 61.300 0.010 0.000 1.227 58 I CB 1.227 39.259 38.000 0.053 0.000 1.366 58 I HN 0.617 nan 8.210 nan 0.000 0.466 59 N N 4.686 123.413 118.700 0.046 0.000 2.482 59 N HA 0.070 4.811 4.740 0.002 0.000 0.260 59 N C 0.222 175.776 175.510 0.073 0.000 1.236 59 N CA 0.546 53.626 53.050 0.049 0.000 0.938 59 N CB 0.256 38.633 38.487 -0.184 0.000 1.128 59 N HN 0.512 nan 8.380 nan 0.000 0.448 60 H N -1.598 117.578 119.070 0.177 0.000 2.886 60 H HA -0.142 4.415 4.556 0.001 0.000 0.294 60 H C -0.451 174.966 175.328 0.148 0.000 1.246 60 H CA 1.126 57.255 56.048 0.135 0.000 1.142 60 H CB -2.357 27.530 29.762 0.207 0.000 1.358 60 H HN 0.667 nan 8.280 nan 0.000 0.406 61 T N -2.314 112.371 114.554 0.218 0.000 2.901 61 T HA 0.657 5.008 4.350 0.002 0.000 0.293 61 T C -0.299 174.450 174.700 0.082 0.000 1.084 61 T CA -1.117 61.086 62.100 0.170 0.000 1.008 61 T CB 3.058 72.040 68.868 0.189 0.000 1.170 61 T HN 0.157 nan 8.240 nan 0.000 0.509 62 L N 2.167 123.421 121.223 0.051 0.000 2.504 62 L HA 0.626 4.967 4.340 0.002 0.000 0.265 62 L C 0.097 176.976 176.870 0.015 0.000 0.975 62 L CA -0.131 54.718 54.840 0.016 0.000 0.864 62 L CB 1.644 43.700 42.059 -0.006 0.000 1.212 62 L HN 1.109 nan 8.230 nan 0.000 0.416 63 S N 3.949 119.654 115.700 0.009 0.000 2.671 63 S HA 0.345 4.816 4.470 0.002 0.000 0.272 63 S C 1.011 175.607 174.600 -0.006 0.000 1.174 63 S CA -0.665 57.539 58.200 0.006 0.000 1.004 63 S CB 0.639 63.840 63.200 0.002 0.000 1.077 63 S HN 0.578 nan 8.310 nan 0.000 0.553 64 L N 1.428 122.646 121.223 -0.009 0.000 2.275 64 L HA 0.021 4.362 4.340 0.002 0.000 0.215 64 L C 1.654 178.512 176.870 -0.021 0.000 1.119 64 L CA 1.712 56.544 54.840 -0.013 0.000 0.790 64 L CB -1.752 40.300 42.059 -0.012 0.000 0.919 64 L HN 0.928 nan 8.230 nan 0.000 0.443 65 D N -2.106 118.277 120.400 -0.027 0.000 2.340 65 D HA 0.139 4.780 4.640 0.002 0.000 0.220 65 D C 1.527 177.805 176.300 -0.036 0.000 1.039 65 D CA 0.799 54.777 54.000 -0.037 0.000 0.866 65 D CB 0.020 40.791 40.800 -0.047 0.000 0.913 65 D HN 0.226 nan 8.370 nan 0.000 0.523 66 G N -0.704 108.078 108.800 -0.031 0.000 2.176 66 G HA2 -0.190 3.771 3.960 0.002 0.000 0.232 66 G HA3 -0.190 3.771 3.960 0.002 0.000 0.232 66 G C -0.329 174.545 174.900 -0.043 0.000 0.986 66 G CA 0.108 45.187 45.100 -0.035 0.000 0.643 66 G HN 0.426 nan 8.290 nan 0.000 0.522 67 D N -0.121 120.253 120.400 -0.043 0.000 2.559 67 D HA 0.471 5.112 4.640 0.002 0.000 0.250 67 D C -2.750 173.523 176.300 -0.044 0.000 1.135 67 D CA -1.314 52.648 54.000 -0.064 0.000 0.955 67 D CB 2.156 42.910 40.800 -0.076 0.000 1.442 67 D HN -0.054 nan 8.370 nan 0.000 0.471 68 P HA -0.022 nan 4.420 nan 0.000 0.267 68 P C -0.105 177.216 177.300 0.034 0.000 1.201 68 P CA -0.243 62.863 63.100 0.010 0.000 0.775 68 P CB 0.484 32.195 31.700 0.018 0.000 0.854 69 V N 3.248 123.203 119.914 0.068 0.000 2.617 69 V HA -0.057 4.064 4.120 0.002 0.000 0.304 69 V C 0.605 176.720 176.094 0.036 0.000 1.040 69 V CA 0.791 63.118 62.300 0.045 0.000 1.149 69 V CB -0.445 31.409 31.823 0.051 0.000 0.914 69 V HN 0.510 nan 8.190 nan 0.000 0.487 70 D N 3.719 124.118 120.400 -0.001 0.000 2.255 70 D HA 0.541 5.182 4.640 0.002 0.000 0.249 70 D C -0.435 175.817 176.300 -0.079 0.000 1.078 70 D CA -0.062 53.890 54.000 -0.079 0.000 0.896 70 D CB 2.091 42.896 40.800 0.008 0.000 1.194 70 D HN 0.289 nan 8.370 nan 0.000 0.429 71 V N 2.173 121.983 119.914 -0.173 0.000 2.686 71 V HA 0.338 4.459 4.120 0.002 0.000 0.306 71 V C -0.121 175.965 176.094 -0.015 0.000 1.065 71 V CA -0.851 61.411 62.300 -0.063 0.000 0.894 71 V CB 1.951 33.734 31.823 -0.067 0.000 1.004 71 V HN 0.328 nan 8.190 nan 0.000 0.424 72 L N 4.203 125.508 121.223 0.136 0.000 2.307 72 L HA 0.716 5.057 4.340 0.002 0.000 0.282 72 L C -0.630 176.294 176.870 0.091 0.000 1.051 72 L CA -0.633 54.328 54.840 0.202 0.000 0.804 72 L CB 1.822 44.062 42.059 0.301 0.000 1.197 72 L HN 0.414 nan 8.230 nan 0.000 0.431 73 V N 3.864 123.812 119.914 0.057 0.000 2.419 73 V HA 0.341 4.462 4.120 0.002 0.000 0.287 73 V C -2.291 173.778 176.094 -0.041 0.000 1.017 73 V CA -1.557 60.727 62.300 -0.028 0.000 0.844 73 V CB 1.600 33.394 31.823 -0.049 0.000 1.011 73 V HN 0.560 nan 8.190 nan 0.000 0.429 74 P HA 0.419 nan 4.420 nan 0.000 0.280 74 P C -0.281 176.928 177.300 -0.151 0.000 1.244 74 P CA 0.152 63.213 63.100 -0.065 0.000 0.784 74 P CB 1.129 32.810 31.700 -0.031 0.000 0.913 75 T N -0.824 113.732 114.554 0.003 0.000 2.865 75 T HA 0.528 4.879 4.350 0.002 0.000 0.294 75 T C -1.983 172.771 174.700 0.090 0.000 1.119 75 T CA -1.692 60.447 62.100 0.064 0.000 1.007 75 T CB 1.012 69.909 68.868 0.047 0.000 1.225 75 T HN 0.101 nan 8.240 nan 0.000 0.515 76 P HA 0.107 nan 4.420 nan 0.000 0.219 76 P C -0.629 176.327 177.300 -0.574 0.000 1.150 76 P CA 0.948 63.842 63.100 -0.343 0.000 0.814 76 P CB -0.092 31.299 31.700 -0.515 0.000 0.787 77 Y N -1.507 118.837 120.300 0.074 0.000 2.553 77 Y HA 0.487 5.037 4.550 0.001 0.000 0.347 77 Y C -2.454 173.471 175.900 0.042 0.000 1.019 77 Y CA -3.270 54.858 58.100 0.048 0.000 1.032 77 Y CB 0.364 38.845 38.460 0.036 0.000 1.284 77 Y HN -0.286 nan 8.280 nan 0.000 0.466 78 P HA 0.229 nan 4.420 nan 0.000 0.271 78 P C -0.633 176.723 177.300 0.093 0.000 1.218 78 P CA -0.073 63.092 63.100 0.109 0.000 0.780 78 P CB 0.738 32.487 31.700 0.082 0.000 0.901 79 L N 1.884 123.146 121.223 0.065 0.000 2.387 79 L HA 0.286 4.627 4.340 0.002 0.000 0.266 79 L C 0.981 177.863 176.870 0.020 0.000 1.059 79 L CA -1.014 53.851 54.840 0.041 0.000 0.801 79 L CB 0.504 42.578 42.059 0.026 0.000 1.223 79 L HN 0.262 nan 8.230 nan 0.000 0.456 80 Q N 1.107 120.907 119.800 0.000 0.000 2.327 80 Q HA 0.242 4.583 4.340 0.002 0.000 0.254 80 Q C -2.235 173.742 176.000 -0.038 0.000 0.952 80 Q CA -1.750 54.040 55.803 -0.021 0.000 0.884 80 Q CB 0.626 29.346 28.738 -0.030 0.000 1.224 80 Q HN 0.223 nan 8.270 nan 0.000 0.422 81 P HA 0.017 nan 4.420 nan 0.000 0.263 81 P C 0.480 177.727 177.300 -0.089 0.000 1.195 81 P CA 0.810 63.851 63.100 -0.099 0.000 0.762 81 P CB 0.324 31.894 31.700 -0.216 0.000 0.799 82 G N 1.728 110.488 108.800 -0.066 0.000 2.157 82 G HA2 -0.200 3.761 3.960 0.002 0.000 0.239 82 G HA3 -0.200 3.761 3.960 0.002 0.000 0.239 82 G C 0.260 175.120 174.900 -0.068 0.000 0.982 82 G CA 0.186 45.252 45.100 -0.057 0.000 0.650 82 G HN 0.752 nan 8.290 nan 0.000 0.527 83 S N -1.096 114.563 115.700 -0.068 0.000 2.687 83 S HA 0.813 5.284 4.470 0.002 0.000 0.283 83 S C -0.186 174.355 174.600 -0.097 0.000 1.170 83 S CA -0.472 57.684 58.200 -0.072 0.000 1.008 83 S CB 2.843 66.013 63.200 -0.050 0.000 1.026 83 S HN 1.000 nan 8.310 nan 0.000 0.541 84 V N 1.823 121.673 119.914 -0.107 0.000 2.444 84 V HA 0.654 4.775 4.120 0.002 0.000 0.294 84 V C 0.042 176.092 176.094 -0.072 0.000 1.022 84 V CA -0.478 61.742 62.300 -0.134 0.000 0.850 84 V CB 1.189 32.874 31.823 -0.230 0.000 0.992 84 V HN 1.154 nan 8.190 nan 0.000 0.426 85 T N 2.151 116.695 114.554 -0.016 0.000 2.824 85 T HA 0.578 4.929 4.350 0.002 0.000 0.282 85 T C -0.457 174.319 174.700 0.126 0.000 0.993 85 T CA -0.824 61.300 62.100 0.039 0.000 0.967 85 T CB 1.593 70.465 68.868 0.006 0.000 0.960 85 T HN 0.599 nan 8.240 nan 0.000 0.441 86 R N 2.060 122.657 120.500 0.161 0.000 2.347 86 R HA 0.585 4.926 4.340 0.002 0.000 0.304 86 R C -0.957 175.382 176.300 0.064 0.000 1.072 86 R CA -0.329 55.838 56.100 0.112 0.000 0.980 86 R CB -0.178 30.147 30.300 0.042 0.000 0.986 86 R HN 0.850 nan 8.270 nan 0.000 0.448 87 C N 2.538 121.850 119.300 0.020 0.000 3.236 87 C HA 0.591 5.052 4.460 0.002 0.000 0.312 87 C C -0.842 174.158 174.990 0.017 0.000 1.374 87 C CA -0.862 58.165 59.018 0.015 0.000 1.455 87 C CB 2.161 29.883 27.740 -0.031 0.000 1.834 87 C HN 0.905 nan 8.230 nan 0.000 0.460 88 R N 1.584 122.071 120.500 -0.022 0.000 2.513 88 R HA 0.522 4.862 4.340 0.002 0.000 0.301 88 R C -2.944 173.328 176.300 -0.047 0.000 0.968 88 R CA -1.005 55.071 56.100 -0.039 0.000 0.872 88 R CB 2.021 32.275 30.300 -0.077 0.000 1.177 88 R HN 0.480 nan 8.270 nan 0.000 0.444 89 P HA 0.035 nan 4.420 nan 0.000 0.275 89 P C 0.172 177.462 177.300 -0.016 0.000 1.227 89 P CA -0.207 62.881 63.100 -0.020 0.000 0.781 89 P CB 1.499 33.192 31.700 -0.011 0.000 0.906 90 V N -0.783 119.130 119.914 -0.002 0.000 3.382 90 V HA 0.656 4.776 4.120 0.002 0.000 0.296 90 V C 0.390 176.501 176.094 0.028 0.000 1.529 90 V CA 0.486 62.783 62.300 -0.005 0.000 1.048 90 V CB 0.155 31.959 31.823 -0.032 0.000 0.878 90 V HN 0.755 nan 8.190 nan 0.000 0.442 91 G N -0.826 108.017 108.800 0.072 0.000 2.328 91 G HA2 0.534 4.495 3.960 0.002 0.000 0.295 91 G HA3 0.534 4.495 3.960 0.002 0.000 0.295 91 G C -2.048 172.978 174.900 0.209 0.000 1.413 91 G CA 0.109 45.298 45.100 0.150 0.000 0.817 91 G HN 1.061 nan 8.290 nan 0.000 0.546 92 V N -0.165 119.925 119.914 0.292 0.000 2.891 92 V HA 0.744 4.865 4.120 0.002 0.000 0.304 92 V C -1.653 174.457 176.094 0.026 0.000 1.171 92 V CA -0.834 61.557 62.300 0.153 0.000 0.943 92 V CB 1.770 33.627 31.823 0.057 0.000 1.037 92 V HN 1.187 nan 8.190 nan 0.000 0.427 93 L N 6.996 128.026 121.223 -0.322 0.000 2.272 93 L HA 0.636 4.977 4.340 0.002 0.000 0.289 93 L C -0.138 176.491 176.870 -0.403 0.000 1.032 93 L CA 0.043 54.452 54.840 -0.719 0.000 0.810 93 L CB 1.085 42.474 42.059 -1.115 0.000 1.205 93 L HN 0.582 nan 8.230 nan 0.000 0.422 94 K N 7.337 127.553 120.400 -0.306 0.000 2.172 94 K HA 0.658 4.979 4.320 0.002 0.000 0.276 94 K C -0.644 175.840 176.600 -0.193 0.000 1.013 94 K CA -0.241 55.934 56.287 -0.187 0.000 0.913 94 K CB 1.575 34.009 32.500 -0.109 0.000 1.055 94 K HN 0.836 nan 8.250 nan 0.000 0.461 95 M N -1.088 118.418 119.600 -0.156 0.000 2.562 95 M HA 0.366 4.846 4.480 0.002 0.000 0.281 95 M C -0.788 175.456 176.300 -0.093 0.000 1.195 95 M CA -0.901 54.324 55.300 -0.126 0.000 0.888 95 M CB 2.098 34.597 32.600 -0.168 0.000 1.731 95 M HN 0.446 nan 8.290 nan 0.000 0.493 96 T N -1.289 113.238 114.554 -0.045 0.000 2.908 96 T HA 0.902 5.253 4.350 0.002 0.000 0.290 96 T C -1.054 173.510 174.700 -0.227 0.000 1.034 96 T CA -0.306 61.754 62.100 -0.067 0.000 1.010 96 T CB 1.986 70.896 68.868 0.069 0.000 1.068 96 T HN 0.909 nan 8.240 nan 0.000 0.481 97 D N -0.363 119.735 120.400 -0.502 0.000 3.009 97 D HA 0.249 4.890 4.640 0.002 0.000 0.318 97 D C 1.214 176.704 176.300 -1.350 0.000 1.273 97 D CA -0.630 52.721 54.000 -1.082 0.000 1.001 97 D CB 0.108 40.560 40.800 -0.580 0.000 1.411 97 D HN 0.478 nan 8.370 nan 0.000 0.577 98 E N 0.301 119.742 120.200 -1.265 0.000 2.204 98 E HA -0.170 4.181 4.350 0.002 0.000 0.195 98 E C 1.592 178.020 176.600 -0.288 0.000 0.990 98 E CA 1.550 57.557 56.400 -0.655 0.000 0.821 98 E CB -0.693 28.745 29.700 -0.438 0.000 0.750 98 E HN 0.470 nan 8.360 nan 0.000 0.477 99 A N 1.046 123.708 122.820 -0.264 0.000 2.167 99 A HA 0.406 4.727 4.320 0.002 0.000 0.214 99 A C 1.279 178.800 177.584 -0.105 0.000 1.151 99 A CA 1.102 53.053 52.037 -0.144 0.000 0.735 99 A CB -0.282 18.643 19.000 -0.125 0.000 0.802 99 A HN 0.622 nan 8.150 nan 0.000 0.467 100 G N -0.692 108.031 108.800 -0.128 0.000 2.297 100 G HA2 0.097 4.058 3.960 0.002 0.000 0.209 100 G HA3 0.097 4.058 3.960 0.002 0.000 0.209 100 G C -0.680 174.173 174.900 -0.078 0.000 1.267 100 G CA -0.177 44.884 45.100 -0.064 0.000 1.127 100 G HN 0.501 nan 8.290 nan 0.000 0.498 101 E N 0.749 120.923 120.200 -0.045 0.000 2.351 101 E HA 0.454 4.805 4.350 0.002 0.000 0.266 101 E C -0.659 175.901 176.600 -0.067 0.000 1.031 101 E CA 0.217 56.587 56.400 -0.050 0.000 0.911 101 E CB 0.941 30.623 29.700 -0.030 0.000 0.986 101 E HN 0.524 nan 8.360 nan 0.000 0.446 102 D N 3.790 124.134 120.400 -0.092 0.000 2.502 102 D HA 0.307 4.948 4.640 0.002 0.000 0.301 102 D C -1.030 175.197 176.300 -0.122 0.000 1.202 102 D CA -0.481 53.463 54.000 -0.093 0.000 0.878 102 D CB 0.058 40.793 40.800 -0.108 0.000 1.062 102 D HN 0.502 nan 8.370 nan 0.000 0.499 103 A N 2.642 125.401 122.820 -0.102 0.000 2.445 103 A HA 0.436 4.757 4.320 0.002 0.000 0.242 103 A C 0.152 177.653 177.584 -0.137 0.000 1.075 103 A CA -0.141 51.819 52.037 -0.129 0.000 0.777 103 A CB 0.461 19.411 19.000 -0.084 0.000 1.013 103 A HN 0.249 nan 8.150 nan 0.000 0.493 104 K N 2.803 123.079 120.400 -0.206 0.000 2.449 104 K HA 0.393 4.714 4.320 0.002 0.000 0.257 104 K C -1.143 175.426 176.600 -0.052 0.000 0.989 104 K CA -0.546 55.655 56.287 -0.144 0.000 0.916 104 K CB 1.182 33.492 32.500 -0.318 0.000 1.136 104 K HN 0.486 nan 8.250 nan 0.000 0.439 105 L N 1.893 123.120 121.223 0.008 0.000 2.467 105 L HA 0.160 4.501 4.340 0.002 0.000 0.270 105 L C 0.075 177.010 176.870 0.109 0.000 1.205 105 L CA -0.038 54.834 54.840 0.054 0.000 0.828 105 L CB 0.682 42.759 42.059 0.030 0.000 1.101 105 L HN 0.250 nan 8.230 nan 0.000 0.479 106 V N 1.958 121.959 119.914 0.146 0.000 2.495 106 V HA 0.855 4.976 4.120 0.002 0.000 0.298 106 V C -0.071 176.051 176.094 0.048 0.000 1.031 106 V CA -0.673 61.704 62.300 0.129 0.000 0.871 106 V CB 1.325 33.263 31.823 0.192 0.000 0.988 106 V HN 0.874 nan 8.190 nan 0.000 0.432 107 A N 4.104 126.924 122.820 0.000 0.000 2.414 107 A HA 0.934 5.254 4.320 0.002 0.000 0.306 107 A C -0.657 176.862 177.584 -0.109 0.000 1.054 107 A CA -0.592 51.419 52.037 -0.043 0.000 0.724 107 A CB 2.046 21.023 19.000 -0.039 0.000 1.267 107 A HN 1.346 nan 8.150 nan 0.000 0.418 108 V N -0.910 118.915 119.914 -0.149 0.000 2.850 108 V HA 0.762 4.883 4.120 0.002 0.000 0.315 108 V C -2.922 173.031 176.094 -0.236 0.000 1.064 108 V CA -2.892 59.220 62.300 -0.313 0.000 0.979 108 V CB 1.211 32.827 31.823 -0.344 0.000 1.039 108 V HN 0.633 nan 8.190 nan 0.000 0.452 109 P HA 0.027 nan 4.420 nan 0.000 0.264 109 P C -0.194 177.122 177.300 0.027 0.000 1.183 109 P CA 0.458 63.509 63.100 -0.082 0.000 0.763 109 P CB -0.022 31.652 31.700 -0.043 0.000 0.807 110 H N 2.508 121.566 119.070 -0.020 0.000 2.852 110 H HA -0.029 4.528 4.556 0.001 0.000 0.362 110 H C 1.323 176.668 175.328 0.028 0.000 1.122 110 H CA 1.166 57.210 56.048 -0.007 0.000 1.419 110 H CB 0.903 30.653 29.762 -0.020 0.000 1.401 110 H HN 0.442 nan 8.280 nan 0.000 0.609 111 S N 3.172 118.746 115.700 -0.209 0.000 2.442 111 S HA -0.172 4.299 4.470 0.002 0.000 0.236 111 S C 1.887 176.575 174.600 0.146 0.000 1.007 111 S CA 1.263 59.453 58.200 -0.016 0.000 0.965 111 S CB -0.017 63.126 63.200 -0.095 0.000 0.773 111 S HN 0.631 nan 8.310 nan 0.000 0.504 112 K N 1.090 121.705 120.400 0.359 0.000 2.283 112 K HA 0.195 4.516 4.320 0.002 0.000 0.202 112 K C 1.748 178.434 176.600 0.144 0.000 1.048 112 K CA 0.961 57.379 56.287 0.218 0.000 0.948 112 K CB -0.284 32.317 32.500 0.168 0.000 0.742 112 K HN 0.497 nan 8.250 nan 0.000 0.458 113 L N -1.235 120.086 121.223 0.164 0.000 2.354 113 L HA 0.162 4.503 4.340 0.002 0.000 0.212 113 L C 0.652 177.595 176.870 0.122 0.000 1.091 113 L CA -0.086 54.828 54.840 0.123 0.000 0.828 113 L CB 0.336 42.466 42.059 0.118 0.000 0.973 113 L HN 0.015 nan 8.230 nan 0.000 0.461 114 S N -0.747 115.031 115.700 0.131 0.000 2.580 114 S HA 0.222 4.693 4.470 0.002 0.000 0.281 114 S C -0.319 174.341 174.600 0.101 0.000 1.129 114 S CA -0.761 57.511 58.200 0.119 0.000 0.862 114 S CB 1.244 64.544 63.200 0.167 0.000 1.090 114 S HN 0.285 nan 8.310 nan 0.000 0.451 115 K N 1.918 122.354 120.400 0.060 0.000 2.404 115 K HA 0.282 4.603 4.320 0.002 0.000 0.194 115 K C 1.293 177.905 176.600 0.020 0.000 1.023 115 K CA 0.086 56.398 56.287 0.041 0.000 1.094 115 K CB 0.129 32.644 32.500 0.025 0.000 0.841 115 K HN 0.639 nan 8.250 nan 0.000 0.523 116 E N 0.989 121.172 120.200 -0.027 0.000 2.130 116 E HA -0.210 4.141 4.350 0.002 0.000 0.196 116 E C 0.441 176.875 176.600 -0.276 0.000 0.998 116 E CA 1.320 57.594 56.400 -0.210 0.000 0.806 116 E CB -0.002 29.445 29.700 -0.422 0.000 0.738 116 E HN 0.562 nan 8.360 nan 0.000 0.459 117 Y N -0.258 120.044 120.300 0.004 0.000 2.507 117 Y HA 0.124 4.674 4.550 0.001 0.000 0.254 117 Y C 1.143 176.951 175.900 -0.153 0.000 1.171 117 Y CA -0.252 57.783 58.100 -0.107 0.000 1.238 117 Y CB 0.549 38.945 38.460 -0.107 0.000 1.148 117 Y HN -0.002 nan 8.280 nan 0.000 0.525 118 D N -0.244 120.185 120.400 0.049 0.000 2.221 118 D HA -0.193 4.448 4.640 0.002 0.000 0.204 118 D C 1.709 178.018 176.300 0.015 0.000 0.982 118 D CA 1.589 55.599 54.000 0.018 0.000 0.857 118 D CB -0.184 40.634 40.800 0.029 0.000 0.934 118 D HN 0.677 nan 8.370 nan 0.000 0.475 119 H N -1.132 117.933 119.070 -0.009 0.000 2.551 119 H HA 0.200 4.757 4.556 0.001 0.000 0.266 119 H C 0.422 175.749 175.328 -0.002 0.000 0.977 119 H CA -0.004 56.035 56.048 -0.015 0.000 1.163 119 H CB -0.289 29.454 29.762 -0.032 0.000 1.381 119 H HN 0.020 nan 8.280 nan 0.000 0.581 120 I N 2.108 122.430 120.570 -0.412 0.000 2.291 120 I HA 0.131 4.302 4.170 0.002 0.000 0.290 120 I C 0.237 176.284 176.117 -0.116 0.000 1.050 120 I CA -0.363 60.776 61.300 -0.268 0.000 1.245 120 I CB 1.257 39.099 38.000 -0.262 0.000 1.405 120 I HN 0.201 nan 8.210 nan 0.000 0.478 121 K N 2.855 123.212 120.400 -0.071 0.000 2.399 121 K HA 0.285 4.606 4.320 0.002 0.000 0.196 121 K C 0.036 176.614 176.600 -0.037 0.000 1.103 121 K CA 0.311 56.570 56.287 -0.047 0.000 0.986 121 K CB 0.583 33.066 32.500 -0.028 0.000 0.952 121 K HN 0.518 nan 8.250 nan 0.000 0.541 122 D N -1.406 118.970 120.400 -0.039 0.000 2.677 122 D HA 0.037 4.678 4.640 0.002 0.000 0.298 122 D C 0.344 176.617 176.300 -0.045 0.000 1.250 122 D CA -0.422 53.561 54.000 -0.028 0.000 0.888 122 D CB 1.656 42.447 40.800 -0.015 0.000 1.397 122 D HN -0.261 nan 8.370 nan 0.000 0.461 123 V N 1.826 121.719 119.914 -0.035 0.000 2.594 123 V HA -0.131 3.990 4.120 0.002 0.000 0.253 123 V C 1.711 177.725 176.094 -0.133 0.000 1.069 123 V CA 2.438 64.689 62.300 -0.082 0.000 1.082 123 V CB -0.656 31.156 31.823 -0.018 0.000 0.680 123 V HN 0.597 nan 8.190 nan 0.000 0.469 124 N N -0.866 117.786 118.700 -0.079 0.000 2.459 124 N HA -0.146 4.595 4.740 0.002 0.000 0.181 124 N C 1.048 176.518 175.510 -0.067 0.000 1.046 124 N CA 1.373 54.379 53.050 -0.074 0.000 0.904 124 N CB -0.380 38.085 38.487 -0.036 0.000 0.964 124 N HN 0.463 nan 8.380 nan 0.000 0.444 125 D N 0.815 121.179 120.400 -0.060 0.000 2.323 125 D HA 0.136 4.777 4.640 0.002 0.000 0.209 125 D C 0.646 176.915 176.300 -0.052 0.000 0.973 125 D CA 0.023 54.001 54.000 -0.036 0.000 0.874 125 D CB 0.354 41.131 40.800 -0.039 0.000 0.930 125 D HN 0.273 nan 8.370 nan 0.000 0.521 126 L N 2.068 123.229 121.223 -0.103 0.000 2.456 126 L HA 0.137 4.478 4.340 0.002 0.000 0.272 126 L C -1.960 174.853 176.870 -0.096 0.000 1.189 126 L CA -1.561 53.213 54.840 -0.110 0.000 0.846 126 L CB -0.069 41.867 42.059 -0.206 0.000 1.111 126 L HN -0.251 nan 8.230 nan 0.000 0.475 127 P HA -0.087 nan 4.420 nan 0.000 0.263 127 P C 0.445 177.700 177.300 -0.075 0.000 1.175 127 P CA 0.202 63.280 63.100 -0.037 0.000 0.761 127 P CB 0.507 32.205 31.700 -0.003 0.000 0.794 128 E N 2.079 122.243 120.200 -0.061 0.000 2.085 128 E HA -0.218 4.133 4.350 0.002 0.000 0.194 128 E C 1.514 178.094 176.600 -0.032 0.000 0.994 128 E CA 1.034 57.397 56.400 -0.063 0.000 0.801 128 E CB -0.135 29.545 29.700 -0.032 0.000 0.743 128 E HN 0.294 nan 8.360 nan 0.000 0.453 129 L N 0.674 121.889 121.223 -0.013 0.000 2.056 129 L HA -0.142 4.199 4.340 0.002 0.000 0.207 129 L C 2.336 179.219 176.870 0.021 0.000 1.078 129 L CA 1.125 55.970 54.840 0.008 0.000 0.749 129 L CB -0.461 41.604 42.059 0.009 0.000 0.901 129 L HN 0.231 nan 8.230 nan 0.000 0.433 130 L N -0.437 120.792 121.223 0.010 0.000 2.046 130 L HA -0.221 4.120 4.340 0.002 0.000 0.208 130 L C 2.424 179.327 176.870 0.054 0.000 1.077 130 L CA 1.846 56.704 54.840 0.030 0.000 0.747 130 L CB -0.689 41.381 42.059 0.019 0.000 0.896 130 L HN 0.214 nan 8.230 nan 0.000 0.432 131 K N -0.681 119.694 120.400 -0.042 0.000 2.057 131 K HA -0.096 4.225 4.320 0.002 0.000 0.207 131 K C 2.075 178.848 176.600 0.288 0.000 1.049 131 K CA 1.274 57.541 56.287 -0.034 0.000 0.931 131 K CB -0.350 31.829 32.500 -0.535 0.000 0.714 131 K HN 0.494 nan 8.250 nan 0.000 0.440 132 A N 1.217 124.141 122.820 0.172 0.000 1.898 132 A HA -0.238 4.083 4.320 0.002 0.000 0.216 132 A C 2.108 179.823 177.584 0.217 0.000 1.181 132 A CA 1.473 53.634 52.037 0.207 0.000 0.620 132 A CB -0.481 18.590 19.000 0.118 0.000 0.819 132 A HN 0.366 nan 8.150 nan 0.000 0.442 133 Q N -0.398 119.494 119.800 0.153 0.000 2.119 133 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 133 Q C 1.918 178.029 176.000 0.185 0.000 0.972 133 Q CA 1.498 57.377 55.803 0.128 0.000 0.847 133 Q CB -0.245 28.525 28.738 0.053 0.000 0.903 133 Q HN 0.701 nan 8.270 nan 0.000 0.433 134 I N 0.702 121.417 120.570 0.241 0.000 2.179 134 I HA -0.293 3.878 4.170 0.002 0.000 0.242 134 I C 2.465 178.816 176.117 0.391 0.000 1.088 134 I CA 1.105 62.595 61.300 0.317 0.000 1.357 134 I CB -0.454 37.840 38.000 0.489 0.000 1.051 134 I HN 0.296 nan 8.210 nan 0.000 0.409 135 A N -0.174 122.888 122.820 0.403 0.000 1.908 135 A HA -0.304 4.017 4.320 0.002 0.000 0.218 135 A C 2.347 180.067 177.584 0.226 0.000 1.181 135 A CA 1.934 54.136 52.037 0.275 0.000 0.627 135 A CB -1.083 18.075 19.000 0.263 0.000 0.818 135 A HN 0.564 nan 8.150 nan 0.000 0.445 136 H N -1.841 117.330 119.070 0.169 0.000 2.389 136 H HA -0.132 4.425 4.556 0.001 0.000 0.299 136 H C 1.928 177.324 175.328 0.114 0.000 1.081 136 H CA 1.813 57.961 56.048 0.166 0.000 1.345 136 H CB -0.293 29.557 29.762 0.147 0.000 1.393 136 H HN 0.503 nan 8.280 nan 0.000 0.520 137 F N 0.816 120.716 119.950 -0.083 0.000 2.075 137 F HA -0.201 4.328 4.527 0.002 0.000 0.297 137 F C 1.924 177.407 175.800 -0.528 0.000 1.113 137 F CA 1.512 59.279 58.000 -0.389 0.000 1.218 137 F CB -0.838 37.774 39.000 -0.646 0.000 0.984 137 F HN 0.008 nan 8.300 nan 0.000 0.472 138 F N 1.097 120.879 119.950 -0.279 0.000 2.234 138 F HA -0.103 4.424 4.527 0.001 0.000 0.299 138 F C 2.367 178.046 175.800 -0.202 0.000 1.087 138 F CA 1.595 59.373 58.000 -0.370 0.000 1.340 138 F CB -0.969 37.919 39.000 -0.186 0.000 1.031 138 F HN 0.051 nan 8.300 nan 0.000 0.500 139 E N -1.291 118.835 120.200 -0.124 0.000 2.153 139 E HA -0.189 4.162 4.350 0.002 0.000 0.194 139 E C 1.499 177.724 176.600 -0.626 0.000 0.988 139 E CA 1.286 57.466 56.400 -0.368 0.000 0.811 139 E CB -0.056 29.334 29.700 -0.518 0.000 0.746 139 E HN 0.477 nan 8.360 nan 0.000 0.466 140 H N -2.442 116.474 119.070 -0.257 0.000 3.457 140 H HA 0.009 4.566 4.556 0.001 0.000 0.255 140 H C 1.370 176.551 175.328 -0.245 0.000 1.082 140 H CA 0.389 56.277 56.048 -0.267 0.000 1.189 140 H CB 0.301 29.830 29.762 -0.388 0.000 1.511 140 H HN 0.280 nan 8.280 nan 0.000 0.527 141 Y N 1.960 121.915 120.300 -0.576 0.000 2.333 141 Y HA 0.040 4.591 4.550 0.002 0.000 0.290 141 Y C 1.238 176.927 175.900 -0.352 0.000 1.144 141 Y CA 0.395 58.114 58.100 -0.634 0.000 1.228 141 Y CB -0.513 37.163 38.460 -1.307 0.000 0.985 141 Y HN -0.137 nan 8.280 nan 0.000 0.542 142 K N 0.497 120.478 120.400 -0.698 0.000 2.437 142 K HA 0.018 4.339 4.320 0.002 0.000 0.198 142 K C 0.611 177.066 176.600 -0.242 0.000 1.024 142 K CA 0.293 56.260 56.287 -0.534 0.000 1.148 142 K CB 0.092 32.221 32.500 -0.619 0.000 0.860 142 K HN 0.172 nan 8.250 nan 0.000 0.515 143 D N 1.111 121.422 120.400 -0.149 0.000 2.221 143 D HA -0.131 4.510 4.640 0.002 0.000 0.204 143 D C 1.192 177.463 176.300 -0.047 0.000 0.982 143 D CA 1.121 55.088 54.000 -0.056 0.000 0.857 143 D CB 0.216 41.026 40.800 0.016 0.000 0.934 143 D HN 0.230 nan 8.370 nan 0.000 0.475 144 L N 0.133 121.320 121.223 -0.061 0.000 2.628 144 L HA 0.195 4.536 4.340 0.002 0.000 0.229 144 L C 0.630 177.472 176.870 -0.046 0.000 1.137 144 L CA -0.103 54.713 54.840 -0.039 0.000 0.909 144 L CB 0.286 42.329 42.059 -0.026 0.000 1.137 144 L HN -0.153 nan 8.230 nan 0.000 0.470 145 E N 1.071 121.226 120.200 -0.075 0.000 2.115 145 E HA 0.091 4.442 4.350 0.002 0.000 0.282 145 E C 0.746 177.320 176.600 -0.043 0.000 0.987 145 E CA -0.312 56.046 56.400 -0.070 0.000 0.797 145 E CB 1.004 30.632 29.700 -0.119 0.000 1.086 145 E HN 0.014 nan 8.360 nan 0.000 0.397 146 K N 2.761 123.148 120.400 -0.023 0.000 2.005 146 K HA -0.197 4.124 4.320 0.002 0.000 0.229 146 K C 1.102 177.706 176.600 0.006 0.000 1.050 146 K CA 1.989 58.273 56.287 -0.005 0.000 0.994 146 K CB -0.440 32.059 32.500 -0.002 0.000 0.736 146 K HN 0.643 nan 8.250 nan 0.000 0.448 147 G N 1.702 110.503 108.800 0.001 0.000 3.678 147 G HA2 0.061 4.022 3.960 0.002 0.000 0.287 147 G HA3 0.061 4.022 3.960 0.002 0.000 0.287 147 G C -0.207 174.713 174.900 0.033 0.000 1.280 147 G CA -0.135 44.981 45.100 0.026 0.000 1.118 147 G HN 0.063 nan 8.290 nan 0.000 0.563 148 K N 0.700 121.117 120.400 0.027 0.000 2.435 148 K HA 0.520 4.841 4.320 0.002 0.000 0.251 148 K C -1.041 175.597 176.600 0.063 0.000 0.954 148 K CA -0.666 55.591 56.287 -0.049 0.000 0.820 148 K CB 2.638 35.056 32.500 -0.136 0.000 1.292 148 K HN 0.429 nan 8.250 nan 0.000 0.436 149 W N -0.520 120.730 121.300 -0.082 0.000 3.146 149 W HA 0.639 5.300 4.660 0.002 0.000 0.319 149 W C -1.735 174.740 176.519 -0.072 0.000 1.258 149 W CA -0.889 56.408 57.345 -0.081 0.000 1.189 149 W CB 0.359 29.782 29.460 -0.061 0.000 1.412 149 W HN 0.115 nan 8.180 nan 0.000 0.567 150 V N 2.200 122.234 119.914 0.199 0.000 2.760 150 V HA 0.473 4.593 4.120 0.002 0.000 0.309 150 V C -0.516 175.718 176.094 0.235 0.000 1.077 150 V CA -0.960 61.382 62.300 0.070 0.000 0.910 150 V CB 1.998 33.824 31.823 0.006 0.000 1.008 150 V HN 0.489 nan 8.190 nan 0.000 0.424 151 K N 3.225 123.758 120.400 0.221 0.000 2.413 151 K HA 0.667 4.987 4.320 0.002 0.000 0.257 151 K C -1.496 175.126 176.600 0.037 0.000 0.946 151 K CA -0.431 55.939 56.287 0.139 0.000 0.823 151 K CB 2.059 34.669 32.500 0.183 0.000 1.109 151 K HN 0.492 nan 8.250 nan 0.000 0.427 152 V N 4.753 124.663 119.914 -0.007 0.000 2.498 152 V HA 0.110 4.231 4.120 0.002 0.000 0.279 152 V C 0.828 176.893 176.094 -0.048 0.000 1.048 152 V CA 0.026 62.292 62.300 -0.056 0.000 0.967 152 V CB 1.352 33.136 31.823 -0.065 0.000 0.988 152 V HN 0.908 nan 8.190 nan 0.000 0.473 153 E N 3.076 123.230 120.200 -0.076 0.000 2.162 153 E HA 0.440 4.791 4.350 0.002 0.000 0.193 153 E C 0.865 177.429 176.600 -0.060 0.000 0.953 153 E CA 0.699 57.069 56.400 -0.050 0.000 0.849 153 E CB 0.636 30.309 29.700 -0.045 0.000 0.810 153 E HN 0.926 nan 8.360 nan 0.000 0.470 154 G N 0.074 108.793 108.800 -0.136 0.000 2.369 154 G HA2 0.024 3.985 3.960 0.002 0.000 0.307 154 G HA3 0.024 3.985 3.960 0.002 0.000 0.307 154 G C -1.961 172.832 174.900 -0.179 0.000 1.327 154 G CA -1.083 43.944 45.100 -0.121 0.000 0.963 154 G HN 0.063 nan 8.290 nan 0.000 0.590 155 W N 0.906 122.222 121.300 0.025 0.000 2.261 155 W HA 0.639 5.299 4.660 0.001 0.000 0.323 155 W C 0.762 177.290 176.519 0.016 0.000 1.243 155 W CA -0.025 57.334 57.345 0.022 0.000 1.210 155 W CB 1.137 30.614 29.460 0.028 0.000 1.149 155 W HN 0.608 nan 8.180 nan 0.000 0.562 156 E N 1.189 121.547 120.200 0.263 0.000 2.378 156 E HA 0.214 4.565 4.350 0.002 0.000 0.265 156 E C -0.254 176.446 176.600 0.167 0.000 0.932 156 E CA -1.131 55.369 56.400 0.166 0.000 0.795 156 E CB 1.395 31.148 29.700 0.089 0.000 1.296 156 E HN 0.426 nan 8.360 nan 0.000 0.438 157 N N -0.245 118.516 118.700 0.103 0.000 2.418 157 N HA 0.222 4.963 4.740 0.002 0.000 0.283 157 N C 0.519 176.066 175.510 0.061 0.000 1.267 157 N CA 0.065 53.161 53.050 0.076 0.000 0.975 157 N CB 0.157 38.672 38.487 0.048 0.000 1.167 157 N HN 0.455 nan 8.380 nan 0.000 0.581 158 A N -0.641 122.202 122.820 0.038 0.000 1.902 158 A HA -0.198 4.123 4.320 0.002 0.000 0.217 158 A C 1.961 179.557 177.584 0.020 0.000 1.181 158 A CA 1.681 53.734 52.037 0.025 0.000 0.623 158 A CB -1.152 17.852 19.000 0.006 0.000 0.818 158 A HN 0.881 nan 8.150 nan 0.000 0.443 159 E N -0.137 120.074 120.200 0.018 0.000 2.085 159 E HA -0.181 4.170 4.350 0.002 0.000 0.194 159 E C 2.146 178.758 176.600 0.020 0.000 0.994 159 E CA 1.087 57.495 56.400 0.015 0.000 0.801 159 E CB -0.244 29.465 29.700 0.014 0.000 0.743 159 E HN 0.559 nan 8.360 nan 0.000 0.453 160 A N 1.100 123.937 122.820 0.029 0.000 1.902 160 A HA -0.119 4.202 4.320 0.002 0.000 0.217 160 A C 2.365 179.965 177.584 0.028 0.000 1.181 160 A CA 1.822 53.877 52.037 0.030 0.000 0.623 160 A CB -0.696 18.327 19.000 0.038 0.000 0.818 160 A HN 0.413 nan 8.150 nan 0.000 0.443 161 A N -0.124 122.717 122.820 0.034 0.000 1.877 161 A HA -0.158 4.163 4.320 0.002 0.000 0.216 161 A C 2.107 179.702 177.584 0.018 0.000 1.186 161 A CA 1.814 53.869 52.037 0.031 0.000 0.620 161 A CB -0.453 18.572 19.000 0.041 0.000 0.822 161 A HN 0.528 nan 8.150 nan 0.000 0.443 162 K N -0.301 120.106 120.400 0.011 0.000 2.147 162 K HA -0.032 4.289 4.320 0.002 0.000 0.205 162 K C 2.202 178.807 176.600 0.008 0.000 1.049 162 K CA 1.009 57.297 56.287 0.001 0.000 0.936 162 K CB -0.277 32.220 32.500 -0.006 0.000 0.722 162 K HN 0.456 nan 8.250 nan 0.000 0.446 163 A N 1.376 124.204 122.820 0.014 0.000 1.930 163 A HA -0.199 4.122 4.320 0.002 0.000 0.217 163 A C 2.047 179.646 177.584 0.025 0.000 1.175 163 A CA 1.387 53.435 52.037 0.018 0.000 0.627 163 A CB -0.336 18.674 19.000 0.018 0.000 0.815 163 A HN 0.363 nan 8.150 nan 0.000 0.443 164 E N -0.109 120.105 120.200 0.023 0.000 2.110 164 E HA -0.172 4.179 4.350 0.002 0.000 0.193 164 E C 1.831 178.454 176.600 0.038 0.000 0.988 164 E CA 1.217 57.632 56.400 0.026 0.000 0.804 164 E CB -0.207 29.503 29.700 0.017 0.000 0.745 164 E HN 0.677 nan 8.360 nan 0.000 0.458 165 I N 0.335 120.925 120.570 0.033 0.000 2.179 165 I HA -0.267 3.903 4.170 0.002 0.000 0.242 165 I C 2.415 178.579 176.117 0.077 0.000 1.088 165 I CA 0.714 62.041 61.300 0.045 0.000 1.357 165 I CB -0.204 37.802 38.000 0.009 0.000 1.051 165 I HN 0.041 nan 8.210 nan 0.000 0.409 166 V N 1.095 121.041 119.914 0.053 0.000 2.287 166 V HA -0.346 3.775 4.120 0.002 0.000 0.248 166 V C 2.720 178.887 176.094 0.121 0.000 1.053 166 V CA 2.169 64.519 62.300 0.083 0.000 1.027 166 V CB -1.114 30.736 31.823 0.044 0.000 0.646 166 V HN 0.523 nan 8.190 nan 0.000 0.447 167 A N -0.718 122.150 122.820 0.080 0.000 1.902 167 A HA -0.207 4.114 4.320 0.002 0.000 0.217 167 A C 2.461 180.090 177.584 0.075 0.000 1.181 167 A CA 2.326 54.402 52.037 0.065 0.000 0.623 167 A CB -0.644 18.380 19.000 0.040 0.000 0.818 167 A HN 0.508 nan 8.150 nan 0.000 0.443 168 S N -1.620 114.134 115.700 0.090 0.000 2.436 168 S HA -0.010 4.461 4.470 0.002 0.000 0.228 168 S C 1.549 176.227 174.600 0.130 0.000 1.014 168 S CA 0.930 59.182 58.200 0.086 0.000 0.950 168 S CB -0.395 62.855 63.200 0.083 0.000 0.784 168 S HN 0.598 nan 8.310 nan 0.000 0.504 169 F N 2.744 122.709 119.950 0.024 0.000 2.186 169 F HA -0.024 4.504 4.527 0.002 0.000 0.299 169 F C 2.234 178.046 175.800 0.019 0.000 1.090 169 F CA 1.148 59.167 58.000 0.032 0.000 1.307 169 F CB -0.104 38.913 39.000 0.029 0.000 1.019 169 F HN 0.075 nan 8.300 nan 0.000 0.489 170 E N 0.212 120.457 120.200 0.076 0.000 2.072 170 E HA -0.232 4.119 4.350 0.002 0.000 0.191 170 E C 2.362 178.917 176.600 -0.074 0.000 0.985 170 E CA 1.002 57.393 56.400 -0.014 0.000 0.801 170 E CB -0.483 29.247 29.700 0.050 0.000 0.750 170 E HN 0.422 nan 8.360 nan 0.000 0.452 171 R N 0.599 121.077 120.500 -0.037 0.000 2.096 171 R HA -0.082 4.259 4.340 0.002 0.000 0.235 171 R C 2.223 178.481 176.300 -0.070 0.000 1.127 171 R CA 1.269 57.345 56.100 -0.040 0.000 0.968 171 R CB -0.117 30.176 30.300 -0.012 0.000 0.861 171 R HN 0.112 nan 8.270 nan 0.000 0.440 172 A N 1.593 124.354 122.820 -0.097 0.000 1.930 172 A HA -0.201 4.120 4.320 0.002 0.000 0.217 172 A C 2.049 179.533 177.584 -0.167 0.000 1.175 172 A CA 1.656 53.626 52.037 -0.111 0.000 0.627 172 A CB -0.482 18.459 19.000 -0.099 0.000 0.815 172 A HN 0.449 nan 8.150 nan 0.000 0.443 173 K N -0.209 120.031 120.400 -0.266 0.000 2.025 173 K HA -0.191 4.130 4.320 0.002 0.000 0.207 173 K C 1.546 178.054 176.600 -0.153 0.000 1.049 173 K CA 1.627 57.752 56.287 -0.270 0.000 0.933 173 K CB -0.391 31.874 32.500 -0.391 0.000 0.714 173 K HN 0.416 nan 8.250 nan 0.000 0.438 174 N N 1.299 119.928 118.700 -0.118 0.000 2.025 174 N HA -0.118 4.623 4.740 0.002 0.000 0.194 174 N C 0.546 176.018 175.510 -0.063 0.000 1.044 174 N CA 1.272 54.277 53.050 -0.075 0.000 0.851 174 N CB -0.239 38.215 38.487 -0.055 0.000 1.036 174 N HN 0.262 nan 8.380 nan 0.000 0.422 175 K N 0.000 120.363 120.400 -0.062 0.000 2.780 175 K HA 0.000 4.321 4.320 0.002 0.000 0.191 175 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 175 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543