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 3df3_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 R N 1.736 122.237 120.500 0.002 0.000 2.027 3 R HA 0.233 4.573 4.340 -0.000 0.000 0.191 3 R C -0.098 176.204 176.300 0.002 0.000 1.221 3 R CA 0.769 56.870 56.100 0.002 0.000 1.133 3 R CB -0.006 30.294 30.300 0.001 0.000 0.770 3 R HN 0.468 nan 8.270 nan 0.000 0.515 4 R N 1.157 121.659 120.500 0.002 0.000 2.502 4 R HA 0.035 4.375 4.340 -0.000 0.000 0.292 4 R C -0.208 176.093 176.300 0.003 0.000 0.998 4 R CA -0.231 55.871 56.100 0.002 0.000 1.056 4 R CB 0.432 30.733 30.300 0.002 0.000 0.939 4 R HN 0.137 nan 8.270 nan 0.000 0.411 5 V N 4.994 124.910 119.914 0.003 0.000 2.963 5 V HA 0.019 4.139 4.120 -0.000 0.000 0.306 5 V C 0.613 176.709 176.094 0.004 0.000 1.077 5 V CA 0.025 62.327 62.300 0.004 0.000 1.124 5 V CB 0.719 32.545 31.823 0.005 0.000 0.987 5 V HN 0.532 nan 8.190 nan 0.000 0.487 6 I N 1.918 122.490 120.570 0.004 0.000 2.607 6 I HA 0.745 4.915 4.170 -0.000 0.000 0.305 6 I C 0.710 176.829 176.117 0.003 0.000 0.995 6 I CA 0.487 61.789 61.300 0.003 0.000 1.148 6 I CB 1.707 39.708 38.000 0.003 0.000 1.323 6 I HN 0.683 nan 8.210 nan 0.000 0.461 7 G N 3.552 112.354 108.800 0.003 0.000 3.227 7 G HA2 0.431 4.391 3.960 -0.000 0.000 0.171 7 G HA3 0.431 4.391 3.960 -0.000 0.000 0.171 7 G C -0.638 174.264 174.900 0.003 0.000 1.463 7 G CA 0.016 45.118 45.100 0.003 0.000 1.016 7 G HN 0.506 nan 8.290 nan 0.000 0.594 8 Q N -1.651 118.151 119.800 0.003 0.000 2.852 8 Q HA 0.720 5.060 4.340 -0.000 0.000 0.262 8 Q C -0.627 175.374 176.000 0.003 0.000 1.051 8 Q CA -0.660 55.144 55.803 0.003 0.000 0.894 8 Q CB 1.647 30.387 28.738 0.004 0.000 1.381 8 Q HN 0.413 nan 8.270 nan 0.000 0.501 9 R N 0.772 121.274 120.500 0.003 0.000 2.631 9 R HA 0.300 4.640 4.340 -0.000 0.000 0.289 9 R C -1.338 174.966 176.300 0.006 0.000 1.303 9 R CA -0.383 55.720 56.100 0.004 0.000 0.989 9 R CB 0.718 31.019 30.300 0.002 0.000 1.208 9 R HN 0.439 nan 8.270 nan 0.000 0.461 10 K N 3.182 123.587 120.400 0.008 0.000 2.436 10 K HA 0.175 4.495 4.320 -0.000 0.000 0.275 10 K C -0.437 176.170 176.600 0.012 0.000 0.999 10 K CA 0.245 56.538 56.287 0.010 0.000 0.980 10 K CB 0.481 32.988 32.500 0.011 0.000 0.919 10 K HN 0.357 nan 8.250 nan 0.000 0.484 11 I N 2.601 123.180 120.570 0.015 0.000 2.957 11 I HA 0.195 4.365 4.170 -0.000 0.000 0.310 11 I C -0.527 175.604 176.117 0.023 0.000 1.063 11 I CA -0.991 60.320 61.300 0.018 0.000 1.033 11 I CB 1.202 39.214 38.000 0.019 0.000 1.230 11 I HN 0.403 nan 8.210 nan 0.000 0.447 12 L N 6.820 128.059 121.223 0.027 0.000 2.597 12 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 12 L C -2.084 174.811 176.870 0.042 0.000 1.157 12 L CA -1.081 53.779 54.840 0.033 0.000 0.928 12 L CB 0.034 42.115 42.059 0.037 0.000 1.216 12 L HN 0.396 nan 8.230 nan 0.000 0.481 13 P HA -0.061 nan 4.420 nan 0.000 0.259 13 P C -0.171 177.172 177.300 0.073 0.000 1.211 13 P CA -0.035 63.095 63.100 0.049 0.000 0.810 13 P CB 0.192 31.916 31.700 0.041 0.000 0.815 14 D N 5.968 126.417 120.400 0.082 0.000 7.839 14 D HA -0.168 4.472 4.640 -0.000 0.000 0.127 14 D C -1.141 175.266 176.300 0.179 0.000 1.013 14 D CA -0.149 53.932 54.000 0.135 0.000 0.897 14 D CB 0.467 41.356 40.800 0.149 0.000 1.630 14 D HN 0.345 nan 8.370 nan 0.000 0.925 15 P HA -0.075 nan 4.420 nan 0.000 0.261 15 P C 0.552 177.930 177.300 0.129 0.000 1.297 15 P CA 0.856 64.050 63.100 0.157 0.000 0.757 15 P CB 0.141 31.938 31.700 0.162 0.000 1.149 16 K N -2.663 117.861 120.400 0.207 0.000 2.570 16 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 16 K C 0.434 177.161 176.600 0.212 0.000 1.730 16 K CA -0.001 56.358 56.287 0.120 0.000 1.034 16 K CB 0.430 32.855 32.500 -0.125 0.000 1.471 16 K HN -0.199 nan 8.250 nan 0.000 0.608 17 F N -0.066 119.906 119.950 0.035 0.000 2.856 17 F HA 0.346 4.873 4.527 -0.000 0.000 0.338 17 F C 1.016 176.816 175.800 0.000 0.000 1.100 17 F CA 0.212 58.218 58.000 0.010 0.000 1.150 17 F CB 1.818 40.821 39.000 0.005 0.000 1.101 17 F HN 0.121 nan 8.300 nan 0.000 0.548 18 G N 1.504 110.399 108.800 0.157 0.000 2.225 18 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 18 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 18 G C 0.097 175.047 174.900 0.083 0.000 1.024 18 G CA 0.579 45.732 45.100 0.088 0.000 0.784 18 G HN 0.531 nan 8.290 nan 0.000 0.507 19 S N -0.883 114.878 115.700 0.100 0.000 2.461 19 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 19 S C 0.907 175.527 174.600 0.034 0.000 1.063 19 S CA -0.043 58.190 58.200 0.056 0.000 1.120 19 S CB 1.963 65.183 63.200 0.032 0.000 0.968 19 S HN 0.364 nan 8.310 nan 0.000 0.467 20 E N 1.838 122.060 120.200 0.036 0.000 2.070 20 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 20 E C 1.859 178.480 176.600 0.035 0.000 1.004 20 E CA 1.928 58.348 56.400 0.034 0.000 0.805 20 E CB -0.555 29.163 29.700 0.030 0.000 0.744 20 E HN 0.896 nan 8.360 nan 0.000 0.451 21 L N -0.558 120.687 121.223 0.038 0.000 1.970 21 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 21 L C 2.597 179.509 176.870 0.071 0.000 1.071 21 L CA 1.457 56.335 54.840 0.064 0.000 0.751 21 L CB -0.911 41.196 42.059 0.079 0.000 0.889 21 L HN 0.049 nan 8.230 nan 0.000 0.432 22 L N 0.026 121.220 121.223 -0.048 0.000 2.191 22 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 22 L C 2.854 179.685 176.870 -0.065 0.000 1.103 22 L CA 1.106 55.794 54.840 -0.253 0.000 0.769 22 L CB -0.348 41.385 42.059 -0.544 0.000 0.908 22 L HN 0.474 nan 8.230 nan 0.000 0.438 23 A N 0.164 122.982 122.820 -0.004 0.000 1.841 23 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 23 A C 2.308 179.923 177.584 0.052 0.000 1.199 23 A CA 2.118 54.173 52.037 0.029 0.000 0.621 23 A CB -0.618 18.406 19.000 0.040 0.000 0.835 23 A HN 0.386 nan 8.150 nan 0.000 0.445 24 K N -1.471 118.967 120.400 0.064 0.000 2.160 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 24 K C 1.694 178.336 176.600 0.069 0.000 1.047 24 K CA 1.685 58.004 56.287 0.052 0.000 0.930 24 K CB -0.388 32.142 32.500 0.049 0.000 0.720 24 K HN 0.426 nan 8.250 nan 0.000 0.450 25 F N 0.892 120.841 119.950 -0.003 0.000 2.154 25 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 25 F C 1.777 177.559 175.800 -0.031 0.000 1.087 25 F CA 1.712 59.728 58.000 0.027 0.000 1.274 25 F CB -0.295 38.784 39.000 0.131 0.000 1.009 25 F HN -0.024 nan 8.300 nan 0.000 0.485 26 V N -1.034 118.862 119.914 -0.030 0.000 2.548 26 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 26 V C 2.096 178.108 176.094 -0.138 0.000 1.055 26 V CA 2.099 64.318 62.300 -0.134 0.000 1.065 26 V CB -0.878 30.897 31.823 -0.080 0.000 0.681 26 V HN 0.377 nan 8.190 nan 0.000 0.462 27 N N 0.818 119.465 118.700 -0.087 0.000 2.188 27 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 27 N C 1.852 177.299 175.510 -0.105 0.000 1.018 27 N CA 1.959 54.967 53.050 -0.071 0.000 0.858 27 N CB -0.188 38.278 38.487 -0.036 0.000 0.989 27 N HN 0.438 nan 8.380 nan 0.000 0.426 28 I N 1.504 121.983 120.570 -0.152 0.000 2.163 28 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 28 I C 2.395 178.399 176.117 -0.189 0.000 1.085 28 I CA 0.839 62.038 61.300 -0.168 0.000 1.347 28 I CB -1.150 36.721 38.000 -0.215 0.000 1.044 28 I HN 0.132 nan 8.210 nan 0.000 0.408 29 L N -0.094 120.964 121.223 -0.276 0.000 2.313 29 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 29 L C 1.562 178.352 176.870 -0.134 0.000 1.119 29 L CA 0.221 54.926 54.840 -0.226 0.000 0.809 29 L CB 0.095 41.969 42.059 -0.309 0.000 0.933 29 L HN 0.142 nan 8.230 nan 0.000 0.449 30 M N 1.148 120.677 119.600 -0.118 0.000 2.356 30 M HA 0.111 4.591 4.480 -0.000 0.000 0.348 30 M C -0.980 175.289 176.300 -0.053 0.000 1.595 30 M CA 0.393 55.652 55.300 -0.069 0.000 1.095 30 M CB 0.504 33.072 32.600 -0.054 0.000 1.963 30 M HN -0.024 nan 8.290 nan 0.000 0.459 31 V N 5.953 125.843 119.914 -0.039 0.000 2.769 31 V HA 0.379 4.499 4.120 -0.000 0.000 0.312 31 V C -0.608 175.475 176.094 -0.018 0.000 1.061 31 V CA -0.181 62.102 62.300 -0.029 0.000 0.931 31 V CB 1.976 33.782 31.823 -0.028 0.000 1.010 31 V HN 0.991 nan 8.190 nan 0.000 0.433 32 D N 4.099 124.490 120.400 -0.014 0.000 2.772 32 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 32 D C 1.140 177.436 176.300 -0.007 0.000 1.143 32 D CA 1.751 55.746 54.000 -0.009 0.000 0.700 32 D CB -1.339 39.456 40.800 -0.007 0.000 1.076 32 D HN 1.644 nan 8.370 nan 0.000 0.430 33 G N -0.164 108.631 108.800 -0.008 0.000 2.200 33 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.268 33 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.268 33 G C 0.532 175.431 174.900 -0.001 0.000 0.986 33 G CA 0.883 45.980 45.100 -0.004 0.000 0.677 33 G HN 0.513 nan 8.290 nan 0.000 0.532 34 K N 0.362 120.761 120.400 -0.003 0.000 2.737 34 K HA 0.210 4.530 4.320 -0.000 0.000 0.251 34 K C 1.697 178.299 176.600 0.004 0.000 1.280 34 K CA 0.049 56.337 56.287 0.002 0.000 1.219 34 K CB 0.257 32.757 32.500 0.000 0.000 1.587 34 K HN 0.356 nan 8.250 nan 0.000 0.279 35 K N 0.900 121.304 120.400 0.007 0.000 2.211 35 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 35 K C 1.832 178.450 176.600 0.031 0.000 1.047 35 K CA 1.860 58.155 56.287 0.013 0.000 0.935 35 K CB 0.183 32.693 32.500 0.018 0.000 0.728 35 K HN 0.378 nan 8.250 nan 0.000 0.452 36 S N -0.622 115.097 115.700 0.031 0.000 2.325 36 S HA -0.086 4.384 4.470 -0.000 0.000 0.214 36 S C 1.989 176.616 174.600 0.046 0.000 1.031 36 S CA 1.414 59.641 58.200 0.044 0.000 0.972 36 S CB -0.733 62.487 63.200 0.034 0.000 0.908 36 S HN 0.223 nan 8.310 nan 0.000 0.453 37 T N 2.886 117.458 114.554 0.030 0.000 2.759 37 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 37 T C 2.112 176.827 174.700 0.025 0.000 1.042 37 T CA 1.401 63.517 62.100 0.027 0.000 1.140 37 T CB -0.828 68.050 68.868 0.016 0.000 0.864 37 T HN 0.613 nan 8.240 nan 0.000 0.455 38 A N 1.925 124.753 122.820 0.013 0.000 1.832 38 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 38 A C 2.222 179.806 177.584 0.001 0.000 1.200 38 A CA 1.396 53.429 52.037 -0.007 0.000 0.610 38 A CB -0.661 18.322 19.000 -0.028 0.000 0.842 38 A HN 0.518 nan 8.150 nan 0.000 0.444 39 E N 0.238 120.452 120.200 0.022 0.000 2.219 39 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 39 E C 2.139 178.825 176.600 0.143 0.000 0.998 39 E CA 1.192 57.618 56.400 0.043 0.000 0.818 39 E CB -0.193 29.592 29.700 0.142 0.000 0.741 39 E HN 0.555 nan 8.360 nan 0.000 0.477 40 S N 0.512 116.293 115.700 0.135 0.000 2.419 40 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 40 S C 1.865 176.537 174.600 0.119 0.000 1.016 40 S CA 0.724 59.012 58.200 0.148 0.000 0.974 40 S CB -0.040 63.214 63.200 0.090 0.000 0.786 40 S HN 0.262 nan 8.310 nan 0.000 0.492 41 I N 0.247 120.860 120.570 0.071 0.000 3.035 41 I HA -0.000 4.170 4.170 -0.000 0.000 0.271 41 I C 1.886 178.035 176.117 0.053 0.000 1.190 41 I CA 0.323 61.655 61.300 0.054 0.000 1.472 41 I CB -0.232 37.783 38.000 0.025 0.000 1.116 41 I HN 0.110 nan 8.210 nan 0.000 0.443 42 V N 0.639 120.561 119.914 0.012 0.000 2.270 42 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 42 V C 2.299 178.359 176.094 -0.056 0.000 1.043 42 V CA 2.032 64.320 62.300 -0.020 0.000 1.014 42 V CB -0.774 30.945 31.823 -0.174 0.000 0.645 42 V HN 0.263 nan 8.190 nan 0.000 0.447 43 Y N 1.554 121.888 120.300 0.057 0.000 2.200 43 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 43 Y C 2.964 178.882 175.900 0.030 0.000 1.137 43 Y CA 1.536 59.648 58.100 0.020 0.000 1.163 43 Y CB -1.073 37.409 38.460 0.035 0.000 0.988 43 Y HN 0.406 nan 8.280 nan 0.000 0.518 44 S N 0.330 116.146 115.700 0.194 0.000 2.365 44 S HA -0.328 4.142 4.470 -0.000 0.000 0.221 44 S C 2.305 176.962 174.600 0.095 0.000 1.037 44 S CA 1.443 59.718 58.200 0.124 0.000 1.060 44 S CB -1.197 62.060 63.200 0.096 0.000 0.974 44 S HN 0.374 nan 8.310 nan 0.000 0.427 45 A N 1.036 123.907 122.820 0.085 0.000 2.015 45 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 45 A C 2.219 179.843 177.584 0.066 0.000 1.163 45 A CA 1.361 53.443 52.037 0.074 0.000 0.646 45 A CB -0.740 18.311 19.000 0.084 0.000 0.806 45 A HN 0.521 nan 8.150 nan 0.000 0.448 46 L N -0.183 121.075 121.223 0.059 0.000 2.044 46 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 46 L C 2.203 179.088 176.870 0.024 0.000 1.075 46 L CA 2.193 57.038 54.840 0.008 0.000 0.747 46 L CB -0.522 41.486 42.059 -0.086 0.000 0.903 46 L HN 0.477 nan 8.230 nan 0.000 0.435 47 E N -1.483 118.759 120.200 0.070 0.000 2.107 47 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 47 E C 1.919 178.557 176.600 0.064 0.000 0.982 47 E CA 1.455 57.905 56.400 0.083 0.000 0.809 47 E CB -0.082 29.687 29.700 0.114 0.000 0.756 47 E HN 0.491 nan 8.360 nan 0.000 0.459 48 T N 1.930 116.521 114.554 0.060 0.000 2.674 48 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 48 T C 1.957 176.681 174.700 0.041 0.000 1.039 48 T CA 1.083 63.213 62.100 0.049 0.000 1.150 48 T CB -0.263 68.633 68.868 0.047 0.000 0.864 48 T HN 0.170 nan 8.240 nan 0.000 0.427 49 L N 0.689 121.936 121.223 0.039 0.000 2.131 49 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 49 L C 2.587 179.476 176.870 0.031 0.000 1.092 49 L CA 1.552 56.411 54.840 0.032 0.000 0.759 49 L CB -0.517 41.560 42.059 0.031 0.000 0.903 49 L HN 0.240 nan 8.230 nan 0.000 0.435 50 A N -0.459 122.383 122.820 0.036 0.000 1.877 50 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 50 A C 2.331 179.940 177.584 0.041 0.000 1.186 50 A CA 1.734 53.796 52.037 0.041 0.000 0.620 50 A CB -0.800 18.232 19.000 0.053 0.000 0.822 50 A HN 0.673 nan 8.150 nan 0.000 0.443 51 Q N -0.195 119.630 119.800 0.042 0.000 2.119 51 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 51 Q C 2.201 178.218 176.000 0.029 0.000 0.972 51 Q CA 1.556 57.382 55.803 0.037 0.000 0.847 51 Q CB -0.156 28.604 28.738 0.037 0.000 0.903 51 Q HN 0.705 nan 8.270 nan 0.000 0.433 52 R N 0.257 120.774 120.500 0.028 0.000 2.062 52 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 52 R C 2.648 178.960 176.300 0.020 0.000 1.128 52 R CA 1.521 57.635 56.100 0.023 0.000 0.960 52 R CB -0.194 30.119 30.300 0.022 0.000 0.855 52 R HN 0.353 nan 8.270 nan 0.000 0.432 53 S N -0.946 114.766 115.700 0.021 0.000 2.481 53 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 53 S C 1.573 176.185 174.600 0.020 0.000 0.996 53 S CA 0.863 59.074 58.200 0.019 0.000 0.942 53 S CB 0.390 63.601 63.200 0.018 0.000 0.768 53 S HN 0.561 nan 8.310 nan 0.000 0.520 54 G N 2.001 110.816 108.800 0.024 0.000 2.420 54 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 54 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 54 G C 0.126 175.044 174.900 0.029 0.000 1.117 54 G CA 0.148 45.262 45.100 0.024 0.000 0.657 54 G HN 0.856 nan 8.290 nan 0.000 0.512 55 K N 1.395 121.813 120.400 0.031 0.000 2.107 55 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 55 K C 0.536 177.166 176.600 0.049 0.000 1.012 55 K CA 0.168 56.478 56.287 0.037 0.000 0.920 55 K CB 1.215 33.735 32.500 0.034 0.000 1.033 55 K HN 0.329 nan 8.250 nan 0.000 0.478 56 S N 0.234 115.972 115.700 0.064 0.000 2.572 56 S HA -0.059 4.411 4.470 -0.000 0.000 0.267 56 S C 0.792 175.432 174.600 0.067 0.000 1.361 56 S CA -0.024 58.232 58.200 0.093 0.000 1.009 56 S CB 0.396 63.676 63.200 0.134 0.000 0.888 56 S HN 0.641 nan 8.310 nan 0.000 0.553 57 E N 1.984 122.213 120.200 0.048 0.000 2.013 57 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 57 E C 1.859 178.408 176.600 -0.085 0.000 1.018 57 E CA 2.039 58.399 56.400 -0.067 0.000 0.834 57 E CB -0.588 28.962 29.700 -0.249 0.000 0.770 57 E HN 0.736 nan 8.360 nan 0.000 0.459 58 L N -0.457 120.660 121.223 -0.176 0.000 2.351 58 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 58 L C 1.672 178.582 176.870 0.067 0.000 1.127 58 L CA 1.501 56.268 54.840 -0.123 0.000 0.786 58 L CB -0.435 41.570 42.059 -0.090 0.000 0.914 58 L HN 0.072 nan 8.230 nan 0.000 0.443 59 E N 1.621 121.860 120.200 0.065 0.000 2.011 59 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 59 E C 2.402 179.039 176.600 0.063 0.000 0.980 59 E CA 0.950 57.389 56.400 0.066 0.000 0.814 59 E CB -0.305 29.428 29.700 0.054 0.000 0.775 59 E HN 0.570 nan 8.360 nan 0.000 0.454 60 A N 0.987 123.837 122.820 0.051 0.000 2.131 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 60 A C 1.862 179.457 177.584 0.019 0.000 1.158 60 A CA 0.866 52.919 52.037 0.027 0.000 0.665 60 A CB -0.721 18.293 19.000 0.022 0.000 0.795 60 A HN 0.273 nan 8.150 nan 0.000 0.460 61 F N 0.684 120.561 119.950 -0.122 0.000 2.014 61 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 61 F C 2.371 178.085 175.800 -0.143 0.000 1.145 61 F CA 2.287 60.173 58.000 -0.189 0.000 1.178 61 F CB -0.259 38.586 39.000 -0.260 0.000 0.972 61 F HN 0.324 nan 8.300 nan 0.000 0.476 62 E N 0.278 120.495 120.200 0.029 0.000 2.110 62 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 62 E C 2.306 178.856 176.600 -0.084 0.000 0.988 62 E CA 1.475 57.841 56.400 -0.056 0.000 0.804 62 E CB -0.371 29.364 29.700 0.058 0.000 0.745 62 E HN 0.338 nan 8.360 nan 0.000 0.458 63 V N 1.589 121.479 119.914 -0.041 0.000 2.231 63 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 63 V C 2.624 178.680 176.094 -0.063 0.000 1.054 63 V CA 2.250 64.529 62.300 -0.035 0.000 1.015 63 V CB -1.046 30.769 31.823 -0.014 0.000 0.638 63 V HN 0.391 nan 8.190 nan 0.000 0.444 64 A N -0.976 121.789 122.820 -0.092 0.000 2.070 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 64 A C 2.062 179.567 177.584 -0.131 0.000 1.159 64 A CA 1.503 53.480 52.037 -0.100 0.000 0.656 64 A CB -0.462 18.472 19.000 -0.111 0.000 0.800 64 A HN 0.437 nan 8.150 nan 0.000 0.453 65 L N -0.151 120.949 121.223 -0.205 0.000 2.156 65 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 65 L C 2.224 179.040 176.870 -0.090 0.000 1.095 65 L CA 1.726 56.441 54.840 -0.207 0.000 0.770 65 L CB -0.633 41.224 42.059 -0.336 0.000 0.914 65 L HN 0.474 nan 8.230 nan 0.000 0.439 66 E N -0.182 119.979 120.200 -0.065 0.000 2.130 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 66 E C 1.136 177.740 176.600 0.008 0.000 0.998 66 E CA 1.411 57.798 56.400 -0.021 0.000 0.806 66 E CB -0.273 29.418 29.700 -0.015 0.000 0.738 66 E HN 0.597 nan 8.360 nan 0.000 0.459 67 N N 0.408 119.109 118.700 0.001 0.000 2.449 67 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 67 N C 0.564 176.103 175.510 0.047 0.000 1.161 67 N CA 0.467 53.530 53.050 0.022 0.000 0.863 67 N CB 1.136 39.626 38.487 0.005 0.000 0.980 67 N HN 0.058 nan 8.380 nan 0.000 0.458 68 V N -0.094 119.855 119.914 0.060 0.000 3.330 68 V HA 0.175 4.295 4.120 -0.000 0.000 0.309 68 V C 0.418 176.622 176.094 0.183 0.000 1.481 68 V CA -0.218 62.166 62.300 0.140 0.000 1.068 68 V CB 0.114 32.002 31.823 0.109 0.000 0.935 68 V HN 0.064 nan 8.190 nan 0.000 0.453 69 R N 3.321 123.890 120.500 0.114 0.000 2.196 69 R HA 0.343 4.683 4.340 -0.000 0.000 0.340 69 R C -2.564 173.851 176.300 0.191 0.000 1.043 69 R CA -1.482 54.672 56.100 0.090 0.000 0.883 69 R CB 0.868 31.192 30.300 0.039 0.000 1.078 69 R HN 0.211 nan 8.270 nan 0.000 0.462 70 P HA -0.008 nan 4.420 nan 0.000 0.282 70 P C 0.105 177.574 177.300 0.282 0.000 1.262 70 P CA -0.146 63.181 63.100 0.377 0.000 0.773 70 P CB 1.898 33.823 31.700 0.375 0.000 0.879 71 T N 1.959 116.688 114.554 0.292 0.000 2.937 71 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 71 T C 0.753 175.462 174.700 0.016 0.000 1.051 71 T CA 0.991 63.112 62.100 0.035 0.000 1.141 71 T CB -0.158 68.633 68.868 -0.128 0.000 0.879 71 T HN 0.380 nan 8.240 nan 0.000 0.459 72 V N -0.288 119.671 119.914 0.075 0.000 3.159 72 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 72 V C -1.590 174.600 176.094 0.159 0.000 1.190 72 V CA -1.089 61.238 62.300 0.045 0.000 1.037 72 V CB 2.134 33.926 31.823 -0.052 0.000 1.060 72 V HN 0.572 nan 8.190 nan 0.000 0.437 73 E N 1.304 121.555 120.200 0.085 0.000 2.407 73 E HA 0.672 5.022 4.350 -0.000 0.000 0.279 73 E C -1.228 175.412 176.600 0.065 0.000 1.012 73 E CA -0.943 55.519 56.400 0.104 0.000 0.800 73 E CB 2.379 32.151 29.700 0.120 0.000 1.276 73 E HN 1.661 nan 8.360 nan 0.000 0.452 74 V N -0.269 119.689 119.914 0.074 0.000 2.904 74 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 74 V C -0.299 175.842 176.094 0.078 0.000 1.067 74 V CA -0.551 61.795 62.300 0.077 0.000 1.044 74 V CB 1.451 33.325 31.823 0.085 0.000 1.050 74 V HN 0.689 nan 8.190 nan 0.000 0.475 75 K N 1.879 122.330 120.400 0.086 0.000 2.464 75 K HA 0.456 4.776 4.320 -0.000 0.000 0.253 75 K C -0.683 175.969 176.600 0.087 0.000 0.933 75 K CA -0.329 56.005 56.287 0.078 0.000 0.801 75 K CB 2.200 34.742 32.500 0.069 0.000 1.271 75 K HN 0.949 nan 8.250 nan 0.000 0.430 76 S N 2.109 117.854 115.700 0.074 0.000 2.528 76 S HA 0.353 4.823 4.470 -0.000 0.000 0.277 76 S C -0.483 174.150 174.600 0.056 0.000 1.297 76 S CA -0.177 58.065 58.200 0.070 0.000 1.052 76 S CB 0.285 63.518 63.200 0.056 0.000 0.917 76 S HN 0.478 nan 8.310 nan 0.000 0.492 77 R N 3.071 123.600 120.500 0.049 0.000 2.575 77 R HA 0.296 4.636 4.340 -0.000 0.000 0.292 77 R C -0.973 175.312 176.300 -0.025 0.000 1.246 77 R CA -0.463 55.650 56.100 0.021 0.000 0.973 77 R CB 0.556 30.880 30.300 0.039 0.000 1.187 77 R HN 0.462 nan 8.270 nan 0.000 0.478 78 R N 4.389 124.872 120.500 -0.028 0.000 2.612 78 R HA 0.224 4.564 4.340 -0.000 0.000 0.273 78 R C -1.145 175.104 176.300 -0.085 0.000 1.376 78 R CA -0.085 55.981 56.100 -0.057 0.000 1.171 78 R CB -0.024 30.257 30.300 -0.031 0.000 1.151 78 R HN 0.358 nan 8.270 nan 0.000 0.560 79 V N 2.542 122.368 119.914 -0.148 0.000 2.257 79 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 79 V C 0.914 176.899 176.094 -0.183 0.000 1.040 79 V CA -0.327 61.883 62.300 -0.151 0.000 0.813 79 V CB 1.078 32.804 31.823 -0.161 0.000 1.065 79 V HN 0.843 nan 8.190 nan 0.000 0.457 80 G N 3.121 111.847 108.800 -0.124 0.000 2.370 80 G HA2 0.163 4.123 3.960 -0.000 0.000 0.268 80 G HA3 0.163 4.123 3.960 -0.000 0.000 0.268 80 G C 1.038 175.871 174.900 -0.112 0.000 1.122 80 G CA 0.190 45.223 45.100 -0.111 0.000 0.963 80 G HN 2.015 nan 8.290 nan 0.000 0.500 81 G N -1.176 107.572 108.800 -0.087 0.000 2.270 81 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.268 81 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.268 81 G C 0.951 175.804 174.900 -0.078 0.000 0.982 81 G CA 1.538 46.599 45.100 -0.064 0.000 0.628 81 G HN 2.474 nan 8.290 nan 0.000 0.544 82 S N 0.836 116.438 115.700 -0.164 0.000 2.415 82 S HA 0.526 4.996 4.470 -0.000 0.000 0.313 82 S C 0.413 174.875 174.600 -0.230 0.000 1.067 82 S CA 0.548 58.609 58.200 -0.232 0.000 1.099 82 S CB 1.107 63.971 63.200 -0.559 0.000 0.991 82 S HN 1.238 nan 8.310 nan 0.000 0.491 83 T N 2.096 116.637 114.554 -0.023 0.000 4.104 83 T HA 0.224 4.574 4.350 -0.000 0.000 0.285 83 T C -0.077 174.726 174.700 0.171 0.000 1.346 83 T CA -0.600 61.521 62.100 0.034 0.000 1.158 83 T CB -1.133 67.766 68.868 0.052 0.000 1.290 83 T HN 0.659 nan 8.240 nan 0.000 0.975 84 Y N 1.490 121.714 120.300 -0.126 0.000 2.425 84 Y HA 0.096 4.646 4.550 0.000 0.000 0.331 84 Y C 1.299 177.176 175.900 -0.038 0.000 1.157 84 Y CA -1.304 56.655 58.100 -0.236 0.000 1.372 84 Y CB 0.749 38.766 38.460 -0.737 0.000 1.253 84 Y HN 0.342 nan 8.280 nan 0.000 0.536 85 Q N 3.422 123.406 119.800 0.308 0.000 3.207 85 Q HA 0.121 4.461 4.340 -0.000 0.000 0.335 85 Q C -0.478 175.711 176.000 0.315 0.000 1.374 85 Q CA -0.293 55.665 55.803 0.258 0.000 1.023 85 Q CB -0.027 28.837 28.738 0.210 0.000 1.576 85 Q HN 0.445 nan 8.270 nan 0.000 0.515 86 V N 4.888 124.957 119.914 0.259 0.000 2.486 86 V HA -0.027 4.093 4.120 -0.000 0.000 0.290 86 V C -1.602 174.579 176.094 0.145 0.000 0.991 86 V CA -0.302 62.134 62.300 0.227 0.000 1.142 86 V CB -0.206 31.688 31.823 0.119 0.000 0.926 86 V HN 0.361 nan 8.190 nan 0.000 0.472 87 P HA 0.409 nan 4.420 nan 0.000 0.276 87 P C -0.830 176.483 177.300 0.022 0.000 1.244 87 P CA -0.148 62.993 63.100 0.069 0.000 0.801 87 P CB 2.116 33.850 31.700 0.057 0.000 1.006 88 V N 1.220 121.094 119.914 -0.067 0.000 2.903 88 V HA 0.164 4.284 4.120 -0.000 0.000 0.289 88 V C -1.060 174.904 176.094 -0.216 0.000 1.355 88 V CA -0.826 61.333 62.300 -0.235 0.000 0.953 88 V CB 1.738 33.516 31.823 -0.075 0.000 1.102 88 V HN 0.654 nan 8.190 nan 0.000 0.435 89 E N 5.086 125.074 120.200 -0.353 0.000 2.459 89 E HA 0.337 4.687 4.350 -0.000 0.000 0.264 89 E C 0.045 176.593 176.600 -0.088 0.000 1.055 89 E CA 0.090 56.381 56.400 -0.182 0.000 0.957 89 E CB 0.490 30.077 29.700 -0.187 0.000 0.952 89 E HN 1.231 nan 8.360 nan 0.000 0.448 90 V N -0.395 119.496 119.914 -0.037 0.000 2.472 90 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 90 V C 0.175 176.259 176.094 -0.017 0.000 1.037 90 V CA -1.376 60.914 62.300 -0.016 0.000 0.908 90 V CB 1.257 33.082 31.823 0.003 0.000 0.985 90 V HN 0.533 nan 8.190 nan 0.000 0.454 91 R N 5.109 125.601 120.500 -0.014 0.000 2.905 91 R HA 0.227 4.567 4.340 -0.000 0.000 0.273 91 R C -1.268 175.024 176.300 -0.013 0.000 1.033 91 R CA -0.609 55.485 56.100 -0.010 0.000 1.182 91 R CB -0.373 29.923 30.300 -0.006 0.000 1.097 91 R HN 0.628 nan 8.270 nan 0.000 0.504 92 P HA -0.199 nan 4.420 nan 0.000 0.210 92 P C 1.091 178.381 177.300 -0.017 0.000 1.189 92 P CA 1.914 65.008 63.100 -0.010 0.000 0.920 92 P CB -0.233 31.465 31.700 -0.003 0.000 0.782 93 V N -1.124 118.782 119.914 -0.014 0.000 2.439 93 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 93 V C 2.779 178.851 176.094 -0.037 0.000 1.074 93 V CA 2.041 64.330 62.300 -0.018 0.000 1.076 93 V CB -1.723 30.094 31.823 -0.011 0.000 0.664 93 V HN 0.032 nan 8.190 nan 0.000 0.461 94 R N 0.311 120.786 120.500 -0.042 0.000 2.093 94 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 94 R C 2.601 178.839 176.300 -0.103 0.000 1.101 94 R CA 1.361 57.421 56.100 -0.066 0.000 0.979 94 R CB -0.268 30.004 30.300 -0.048 0.000 0.877 94 R HN 0.621 nan 8.270 nan 0.000 0.441 95 R N 1.012 121.468 120.500 -0.074 0.000 2.082 95 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 95 R C 1.773 177.997 176.300 -0.127 0.000 1.136 95 R CA 2.528 58.580 56.100 -0.080 0.000 0.935 95 R CB -0.297 29.985 30.300 -0.029 0.000 0.842 95 R HN 0.335 nan 8.270 nan 0.000 0.430 96 N N 0.629 119.275 118.700 -0.089 0.000 2.188 96 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 96 N C 1.693 177.127 175.510 -0.126 0.000 1.018 96 N CA 1.335 54.332 53.050 -0.089 0.000 0.858 96 N CB -0.654 37.812 38.487 -0.035 0.000 0.989 96 N HN 0.316 nan 8.380 nan 0.000 0.426 97 A N 1.524 124.270 122.820 -0.123 0.000 1.873 97 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 97 A C 2.286 179.711 177.584 -0.265 0.000 1.193 97 A CA 1.409 53.364 52.037 -0.137 0.000 0.629 97 A CB -1.150 17.784 19.000 -0.111 0.000 0.826 97 A HN 0.287 nan 8.150 nan 0.000 0.447 98 L N -0.852 120.123 121.223 -0.414 0.000 2.042 98 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 98 L C 3.141 179.346 176.870 -1.108 0.000 1.076 98 L CA 1.189 55.531 54.840 -0.830 0.000 0.749 98 L CB -0.646 40.819 42.059 -0.990 0.000 0.893 98 L HN 0.486 nan 8.230 nan 0.000 0.432 99 A N -0.112 122.284 122.820 -0.706 0.000 1.859 99 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 99 A C 2.311 179.812 177.584 -0.138 0.000 1.198 99 A CA 2.266 54.105 52.037 -0.331 0.000 0.629 99 A CB -0.657 18.254 19.000 -0.147 0.000 0.830 99 A HN 0.349 nan 8.150 nan 0.000 0.446 100 M N -1.552 117.993 119.600 -0.091 0.000 2.106 100 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 100 M C 2.462 178.769 176.300 0.011 0.000 1.068 100 M CA 2.136 57.483 55.300 0.080 0.000 1.100 100 M CB -0.375 32.329 32.600 0.174 0.000 1.351 100 M HN 0.509 nan 8.290 nan 0.000 0.404 101 R N -0.156 120.275 120.500 -0.114 0.000 2.073 101 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 101 R C 2.048 178.384 176.300 0.060 0.000 1.134 101 R CA 1.882 57.929 56.100 -0.088 0.000 0.952 101 R CB -0.177 30.022 30.300 -0.169 0.000 0.850 101 R HN 0.422 nan 8.270 nan 0.000 0.433 102 W N 0.994 122.286 121.300 -0.014 0.000 2.333 102 W HA -0.144 4.516 4.660 0.000 0.000 0.316 102 W C 2.117 178.628 176.519 -0.013 0.000 1.215 102 W CA 0.563 57.896 57.345 -0.020 0.000 1.278 102 W CB -1.112 28.331 29.460 -0.028 0.000 1.154 102 W HN 0.127 nan 8.180 nan 0.000 0.486 103 I N 0.028 120.747 120.570 0.248 0.000 2.087 103 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 103 I C 2.236 178.423 176.117 0.115 0.000 1.054 103 I CA 1.912 63.311 61.300 0.165 0.000 1.311 103 I CB -1.384 36.727 38.000 0.185 0.000 1.024 103 I HN -0.238 nan 8.210 nan 0.000 0.402 104 V N 0.464 120.419 119.914 0.068 0.000 2.233 104 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 104 V C 2.452 178.552 176.094 0.010 0.000 1.050 104 V CA 2.207 64.496 62.300 -0.018 0.000 1.010 104 V CB -0.766 30.974 31.823 -0.139 0.000 0.637 104 V HN 0.373 nan 8.190 nan 0.000 0.444 105 E N 0.253 120.475 120.200 0.036 0.000 2.065 105 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 105 E C 2.220 178.841 176.600 0.035 0.000 1.016 105 E CA 2.004 58.430 56.400 0.043 0.000 0.818 105 E CB -0.538 29.216 29.700 0.089 0.000 0.749 105 E HN 0.575 nan 8.360 nan 0.000 0.453 106 A N 0.244 123.094 122.820 0.049 0.000 1.969 106 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 106 A C 2.293 179.890 177.584 0.021 0.000 1.169 106 A CA 1.767 53.819 52.037 0.025 0.000 0.635 106 A CB -0.683 18.331 19.000 0.023 0.000 0.810 106 A HN 0.346 nan 8.150 nan 0.000 0.445 107 A N 0.076 122.915 122.820 0.032 0.000 1.898 107 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 107 A C 2.171 179.764 177.584 0.015 0.000 1.181 107 A CA 1.301 53.355 52.037 0.029 0.000 0.620 107 A CB -0.477 18.550 19.000 0.045 0.000 0.819 107 A HN 0.533 nan 8.150 nan 0.000 0.442 108 R N -0.190 120.314 120.500 0.007 0.000 2.139 108 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 108 R C 0.849 177.150 176.300 0.002 0.000 1.145 108 R CA 1.594 57.694 56.100 -0.001 0.000 0.976 108 R CB -0.222 30.074 30.300 -0.008 0.000 0.866 108 R HN 0.429 nan 8.270 nan 0.000 0.449 109 K N -0.118 120.284 120.400 0.003 0.000 2.514 109 K HA 0.135 4.455 4.320 -0.000 0.000 0.207 109 K C 1.142 177.742 176.600 0.000 0.000 1.035 109 K CA -0.210 56.077 56.287 0.000 0.000 1.113 109 K CB 0.638 33.137 32.500 -0.002 0.000 0.846 109 K HN 0.019 nan 8.250 nan 0.000 0.491 110 R N 0.772 121.274 120.500 0.004 0.000 2.159 110 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 110 R C 1.037 177.339 176.300 0.002 0.000 1.131 110 R CA 1.773 57.876 56.100 0.004 0.000 0.982 110 R CB -0.088 30.218 30.300 0.010 0.000 0.868 110 R HN 0.449 nan 8.270 nan 0.000 0.453 111 G N -0.077 108.725 108.800 0.003 0.000 2.175 111 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 111 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 111 G C -0.265 174.637 174.900 0.004 0.000 0.982 111 G CA 0.356 45.457 45.100 0.002 0.000 0.641 111 G HN 0.481 nan 8.290 nan 0.000 0.527 112 D N -0.161 120.243 120.400 0.006 0.000 2.181 112 D HA 0.439 5.079 4.640 -0.000 0.000 0.262 112 D C 1.971 178.275 176.300 0.008 0.000 1.222 112 D CA 0.691 54.696 54.000 0.008 0.000 0.993 112 D CB 0.309 41.116 40.800 0.012 0.000 1.160 112 D HN 0.299 nan 8.370 nan 0.000 0.528 113 K N -0.542 119.864 120.400 0.010 0.000 2.108 113 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 113 K C 0.234 176.840 176.600 0.010 0.000 1.036 113 K CA 0.488 56.780 56.287 0.009 0.000 0.965 113 K CB 0.162 32.668 32.500 0.010 0.000 0.804 113 K HN 0.058 nan 8.250 nan 0.000 0.454 114 S N 0.470 116.178 115.700 0.013 0.000 2.566 114 S HA 0.176 4.646 4.470 -0.000 0.000 0.298 114 S C 0.388 174.999 174.600 0.018 0.000 1.083 114 S CA -0.621 57.588 58.200 0.015 0.000 0.978 114 S CB 1.908 65.119 63.200 0.018 0.000 1.073 114 S HN 0.117 nan 8.310 nan 0.000 0.491 115 M N 3.178 122.788 119.600 0.016 0.000 2.143 115 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 115 M C 1.874 178.191 176.300 0.029 0.000 1.071 115 M CA 2.239 57.550 55.300 0.018 0.000 1.088 115 M CB -1.147 31.460 32.600 0.011 0.000 1.360 115 M HN 0.877 nan 8.290 nan 0.000 0.404 116 A N 0.082 122.921 122.820 0.033 0.000 1.869 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 116 A C 2.231 179.840 177.584 0.042 0.000 1.203 116 A CA 2.368 54.430 52.037 0.042 0.000 0.638 116 A CB -1.293 17.731 19.000 0.041 0.000 0.831 116 A HN 0.598 nan 8.150 nan 0.000 0.450 117 L N -1.286 119.957 121.223 0.033 0.000 2.017 117 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 117 L C 2.918 179.806 176.870 0.031 0.000 1.073 117 L CA 1.779 56.637 54.840 0.030 0.000 0.745 117 L CB -0.547 41.525 42.059 0.023 0.000 0.894 117 L HN 0.401 nan 8.230 nan 0.000 0.432 118 R N -0.314 120.203 120.500 0.029 0.000 2.132 118 R HA -0.262 4.078 4.340 -0.000 0.000 0.233 118 R C 2.174 178.498 176.300 0.041 0.000 1.125 118 R CA 1.893 58.011 56.100 0.028 0.000 0.914 118 R CB -1.041 29.273 30.300 0.023 0.000 0.845 118 R HN 0.144 nan 8.270 nan 0.000 0.431 119 L N 0.819 122.075 121.223 0.055 0.000 1.956 119 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 119 L C 2.379 179.302 176.870 0.088 0.000 1.073 119 L CA 2.338 57.231 54.840 0.090 0.000 0.762 119 L CB -0.935 41.194 42.059 0.115 0.000 0.889 119 L HN 0.292 nan 8.230 nan 0.000 0.433 120 A N -0.443 122.421 122.820 0.074 0.000 1.849 120 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 120 A C 2.105 179.713 177.584 0.041 0.000 1.202 120 A CA 2.557 54.629 52.037 0.058 0.000 0.629 120 A CB -1.335 17.695 19.000 0.050 0.000 0.834 120 A HN 0.745 nan 8.150 nan 0.000 0.447 121 N N -0.951 117.769 118.700 0.034 0.000 2.036 121 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 121 N C 1.851 177.373 175.510 0.021 0.000 1.037 121 N CA 1.504 54.568 53.050 0.024 0.000 0.855 121 N CB -0.203 38.296 38.487 0.020 0.000 1.033 121 N HN 0.562 nan 8.380 nan 0.000 0.423 122 E N 1.039 121.256 120.200 0.027 0.000 2.265 122 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 122 E C 1.785 178.399 176.600 0.023 0.000 0.996 122 E CA 0.509 56.924 56.400 0.025 0.000 0.832 122 E CB -0.060 29.660 29.700 0.034 0.000 0.756 122 E HN 0.328 nan 8.360 nan 0.000 0.491 123 L N -0.503 120.738 121.223 0.029 0.000 2.141 123 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 123 L C 2.223 179.084 176.870 -0.015 0.000 1.094 123 L CA 1.022 55.866 54.840 0.006 0.000 0.763 123 L CB -0.120 41.949 42.059 0.017 0.000 0.908 123 L HN 0.106 nan 8.230 nan 0.000 0.437 124 S N -0.476 115.224 115.700 -0.001 0.000 2.362 124 S HA -0.158 4.311 4.470 -0.000 0.000 0.221 124 S C 1.419 176.015 174.600 -0.008 0.000 1.032 124 S CA 1.126 59.323 58.200 -0.005 0.000 0.973 124 S CB -0.262 62.940 63.200 0.003 0.000 0.849 124 S HN 0.402 nan 8.310 nan 0.000 0.465 125 D N 2.097 122.495 120.400 -0.003 0.000 2.191 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 125 D C 1.949 178.243 176.300 -0.010 0.000 1.003 125 D CA 1.347 55.343 54.000 -0.006 0.000 0.867 125 D CB -0.303 40.495 40.800 -0.004 0.000 0.926 125 D HN 0.414 nan 8.370 nan 0.000 0.450 126 A N 0.610 123.422 122.820 -0.013 0.000 1.898 126 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 126 A C 2.301 179.873 177.584 -0.021 0.000 1.181 126 A CA 1.890 53.917 52.037 -0.016 0.000 0.620 126 A CB -0.888 18.098 19.000 -0.023 0.000 0.819 126 A HN 0.231 nan 8.150 nan 0.000 0.442 127 A N 0.471 123.275 122.820 -0.026 0.000 1.986 127 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 127 A C 1.673 179.250 177.584 -0.013 0.000 1.171 127 A CA 1.857 53.880 52.037 -0.023 0.000 0.640 127 A CB -0.337 18.651 19.000 -0.021 0.000 0.811 127 A HN 0.667 nan 8.150 nan 0.000 0.451 128 E N -0.641 119.553 120.200 -0.010 0.000 2.651 128 E HA 0.139 4.489 4.350 -0.000 0.000 0.208 128 E C -0.813 175.783 176.600 -0.007 0.000 0.997 128 E CA -0.322 56.074 56.400 -0.007 0.000 1.020 128 E CB -1.088 28.609 29.700 -0.005 0.000 1.052 128 E HN 0.432 nan 8.360 nan 0.000 0.465 129 N N 1.684 120.379 118.700 -0.008 0.000 2.537 129 N HA -0.172 4.568 4.740 -0.000 0.000 0.286 129 N C 0.031 175.532 175.510 -0.014 0.000 1.245 129 N CA 0.928 53.972 53.050 -0.010 0.000 0.704 129 N CB -0.388 38.095 38.487 -0.006 0.000 0.910 129 N HN 0.245 nan 8.380 nan 0.000 0.542 130 K N 0.052 120.442 120.400 -0.016 0.000 2.890 130 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 130 K C 1.086 177.672 176.600 -0.023 0.000 1.592 130 K CA 0.868 57.145 56.287 -0.018 0.000 1.197 130 K CB 0.095 32.588 32.500 -0.012 0.000 1.913 130 K HN 0.360 nan 8.250 nan 0.000 0.550 131 G N 1.050 109.838 108.800 -0.020 0.000 2.684 131 G HA2 0.060 4.020 3.960 -0.000 0.000 0.255 131 G HA3 0.060 4.020 3.960 -0.000 0.000 0.255 131 G C 1.028 175.904 174.900 -0.039 0.000 1.219 131 G CA 0.602 45.689 45.100 -0.022 0.000 0.901 131 G HN 0.337 nan 8.290 nan 0.000 0.548 132 T N -2.078 112.448 114.554 -0.048 0.000 2.897 132 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 132 T C 2.457 177.091 174.700 -0.109 0.000 1.084 132 T CA 1.751 63.800 62.100 -0.086 0.000 1.123 132 T CB -0.337 68.478 68.868 -0.087 0.000 0.865 132 T HN 0.776 nan 8.240 nan 0.000 0.496 133 A N 2.387 125.179 122.820 -0.047 0.000 1.849 133 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 133 A C 2.787 180.352 177.584 -0.031 0.000 1.202 133 A CA 2.723 54.761 52.037 0.002 0.000 0.629 133 A CB -1.414 17.619 19.000 0.054 0.000 0.834 133 A HN 0.984 nan 8.150 nan 0.000 0.447 134 V N -1.610 118.288 119.914 -0.028 0.000 2.594 134 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 134 V C 2.180 178.220 176.094 -0.090 0.000 1.069 134 V CA 2.498 64.779 62.300 -0.032 0.000 1.082 134 V CB -0.866 30.946 31.823 -0.019 0.000 0.680 134 V HN 0.588 nan 8.190 nan 0.000 0.469 135 K N 1.170 121.497 120.400 -0.120 0.000 1.984 135 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 135 K C 2.337 178.782 176.600 -0.257 0.000 1.046 135 K CA 2.137 58.332 56.287 -0.154 0.000 0.934 135 K CB -0.303 32.116 32.500 -0.135 0.000 0.717 135 K HN 0.436 nan 8.250 nan 0.000 0.438 136 K N 1.655 121.826 120.400 -0.382 0.000 2.059 136 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 136 K C 2.263 178.440 176.600 -0.704 0.000 1.050 136 K CA 1.763 57.656 56.287 -0.657 0.000 0.927 136 K CB -0.404 31.421 32.500 -1.126 0.000 0.714 136 K HN 0.185 nan 8.250 nan 0.000 0.447 137 R N 0.330 120.489 120.500 -0.568 0.000 2.097 137 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 137 R C 1.872 177.774 176.300 -0.664 0.000 1.135 137 R CA 2.020 57.859 56.100 -0.435 0.000 0.934 137 R CB -0.339 29.910 30.300 -0.085 0.000 0.846 137 R HN 0.232 nan 8.270 nan 0.000 0.431 138 E N 0.588 120.588 120.200 -0.332 0.000 2.110 138 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 138 E C 1.718 178.217 176.600 -0.167 0.000 0.988 138 E CA 1.200 57.502 56.400 -0.164 0.000 0.804 138 E CB -0.298 29.374 29.700 -0.048 0.000 0.745 138 E HN 0.398 nan 8.360 nan 0.000 0.458 139 D N -0.006 120.263 120.400 -0.217 0.000 2.144 139 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 139 D C 2.031 178.234 176.300 -0.162 0.000 0.984 139 D CA 0.636 54.532 54.000 -0.174 0.000 0.834 139 D CB -0.053 40.624 40.800 -0.206 0.000 0.955 139 D HN 0.002 nan 8.370 nan 0.000 0.465 140 V N 0.828 120.595 119.914 -0.245 0.000 2.379 140 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 140 V C 2.060 178.140 176.094 -0.023 0.000 1.044 140 V CA 1.394 63.606 62.300 -0.148 0.000 1.036 140 V CB -0.512 31.220 31.823 -0.152 0.000 0.664 140 V HN 0.295 nan 8.190 nan 0.000 0.453 141 H N 0.321 119.381 119.070 -0.016 0.000 2.456 141 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 141 H C 2.470 177.784 175.328 -0.024 0.000 1.079 141 H CA 1.229 57.272 56.048 -0.010 0.000 1.322 141 H CB -0.218 29.540 29.762 -0.007 0.000 1.388 141 H HN 0.369 nan 8.280 nan 0.000 0.538 142 R N -0.619 119.923 120.500 0.070 0.000 2.115 142 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 142 R C 2.191 178.489 176.300 -0.002 0.000 1.100 142 R CA 0.869 56.979 56.100 0.017 0.000 0.980 142 R CB -0.081 30.210 30.300 -0.014 0.000 0.875 142 R HN 0.124 nan 8.270 nan 0.000 0.445 143 M N 0.799 120.400 119.600 0.000 0.000 2.065 143 M HA -0.088 4.392 4.480 -0.000 0.000 0.259 143 M C 0.906 177.204 176.300 -0.004 0.000 1.069 143 M CA 1.478 56.776 55.300 -0.003 0.000 1.110 143 M CB -0.314 32.292 32.600 0.010 0.000 1.328 143 M HN 0.092 nan 8.290 nan 0.000 0.405 144 A N -0.945 121.889 122.820 0.023 0.000 2.262 144 A HA 0.373 4.693 4.320 -0.000 0.000 0.273 144 A C 1.049 178.622 177.584 -0.018 0.000 1.202 144 A CA 0.466 52.510 52.037 0.011 0.000 0.811 144 A CB -0.076 18.947 19.000 0.039 0.000 1.159 144 A HN 0.632 nan 8.150 nan 0.000 0.505 145 E N -2.701 117.479 120.200 -0.032 0.000 4.429 145 E HA -0.334 4.016 4.350 -0.000 0.000 0.185 145 E C 1.282 177.829 176.600 -0.089 0.000 1.272 145 E CA 3.429 59.801 56.400 -0.048 0.000 2.340 145 E CB -1.843 27.840 29.700 -0.028 0.000 1.837 145 E HN 1.389 nan 8.360 nan 0.000 0.389 146 A N -0.198 122.569 122.820 -0.088 0.000 2.216 146 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 146 A C 1.699 179.158 177.584 -0.208 0.000 1.160 146 A CA 1.493 53.458 52.037 -0.120 0.000 0.725 146 A CB -0.220 18.728 19.000 -0.087 0.000 0.784 146 A HN 0.384 nan 8.150 nan 0.000 0.472 147 N N -1.367 117.202 118.700 -0.219 0.000 2.143 147 N HA 0.033 4.773 4.740 -0.000 0.000 0.222 147 N C 1.172 176.477 175.510 -0.343 0.000 1.264 147 N CA 0.213 53.033 53.050 -0.384 0.000 0.897 147 N CB 0.288 38.664 38.487 -0.185 0.000 1.092 147 N HN 0.569 nan 8.380 nan 0.000 0.516 148 K N 1.359 121.649 120.400 -0.184 0.000 2.362 148 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 148 K C 1.681 178.203 176.600 -0.129 0.000 1.045 148 K CA 1.131 57.359 56.287 -0.098 0.000 0.936 148 K CB 0.101 32.567 32.500 -0.057 0.000 0.747 148 K HN 0.089 nan 8.250 nan 0.000 0.467 149 A N 0.519 123.183 122.820 -0.260 0.000 1.978 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 149 A C 1.826 179.383 177.584 -0.044 0.000 1.170 149 A CA 1.337 53.246 52.037 -0.213 0.000 0.636 149 A CB -0.724 18.062 19.000 -0.356 0.000 0.810 149 A HN 0.455 nan 8.150 nan 0.000 0.448 150 F N -0.656 119.242 119.950 -0.087 0.000 2.293 150 F HA 0.285 4.812 4.527 0.000 0.000 0.297 150 F C 1.692 177.407 175.800 -0.142 0.000 1.089 150 F CA 0.102 58.054 58.000 -0.080 0.000 1.377 150 F CB -0.299 38.660 39.000 -0.069 0.000 1.051 150 F HN 0.432 nan 8.300 nan 0.000 0.511 151 A N 1.092 123.939 122.820 0.044 0.000 6.624 151 A HA -0.318 4.002 4.320 -0.000 0.000 0.256 151 A C 0.481 177.943 177.584 -0.203 0.000 2.105 151 A CA 1.144 53.148 52.037 -0.056 0.000 0.727 151 A CB -1.355 17.556 19.000 -0.147 0.000 1.026 151 A HN 0.680 nan 8.150 nan 0.000 0.385 152 H N -1.756 117.125 119.070 -0.315 0.000 2.510 152 H HA 0.494 5.050 4.556 -0.000 0.000 0.266 152 H C 0.118 175.248 175.328 -0.331 0.000 1.146 152 H CA 0.365 56.163 56.048 -0.417 0.000 0.993 152 H CB -0.933 28.755 29.762 -0.124 0.000 1.727 152 H HN 1.166 nan 8.280 nan 0.000 0.590 153 Y N 0.000 120.225 120.300 -0.124 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 153 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758