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 2qbf_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 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 R N 2.199 122.698 120.500 -0.001 0.000 2.076 3 R HA 0.271 4.611 4.340 0.000 0.000 0.203 3 R C 0.117 176.417 176.300 -0.000 0.000 1.229 3 R CA -0.082 56.017 56.100 -0.000 0.000 1.094 3 R CB 0.273 30.573 30.300 -0.000 0.000 0.991 3 R HN 0.432 nan 8.270 nan 0.000 0.471 4 R N 2.213 122.713 120.500 -0.001 0.000 2.474 4 R HA 0.084 4.424 4.340 0.000 0.000 0.339 4 R C -0.900 175.399 176.300 -0.001 0.000 1.033 4 R CA -0.153 55.947 56.100 -0.001 0.000 0.997 4 R CB 0.312 30.611 30.300 -0.001 0.000 0.963 4 R HN 0.073 nan 8.270 nan 0.000 0.438 5 V N 7.163 127.076 119.914 -0.001 0.000 2.479 5 V HA 0.083 4.203 4.120 0.000 0.000 0.281 5 V C 0.879 176.972 176.094 -0.001 0.000 1.031 5 V CA 0.222 62.522 62.300 -0.001 0.000 1.038 5 V CB 0.580 32.403 31.823 -0.000 0.000 0.981 5 V HN 0.621 nan 8.190 nan 0.000 0.478 6 I N 3.371 123.940 120.570 -0.002 0.000 2.676 6 I HA 0.594 4.764 4.170 0.000 0.000 0.309 6 I C 1.191 177.306 176.117 -0.003 0.000 0.990 6 I CA -0.136 61.162 61.300 -0.003 0.000 1.168 6 I CB 1.842 39.840 38.000 -0.004 0.000 1.343 6 I HN 0.700 nan 8.210 nan 0.000 0.482 7 G N 1.972 110.770 108.800 -0.003 0.000 3.434 7 G HA2 0.274 4.234 3.960 0.000 0.000 0.192 7 G HA3 0.274 4.234 3.960 0.000 0.000 0.192 7 G C -0.706 174.191 174.900 -0.004 0.000 1.704 7 G CA 0.136 45.234 45.100 -0.003 0.000 0.936 7 G HN 0.492 nan 8.290 nan 0.000 0.623 8 Q N -0.153 119.645 119.800 -0.003 0.000 2.327 8 Q HA 0.420 4.760 4.340 0.000 0.000 0.270 8 Q C -0.227 175.772 176.000 -0.002 0.000 1.022 8 Q CA -0.620 55.181 55.803 -0.004 0.000 0.773 8 Q CB 1.354 30.090 28.738 -0.003 0.000 1.251 8 Q HN 0.449 nan 8.270 nan 0.000 0.457 9 R N 3.860 124.358 120.500 -0.003 0.000 2.457 9 R HA 0.067 4.407 4.340 0.000 0.000 0.335 9 R C -0.494 175.806 176.300 -0.000 0.000 1.003 9 R CA -0.040 56.059 56.100 -0.002 0.000 1.003 9 R CB 0.284 30.582 30.300 -0.004 0.000 0.950 9 R HN 0.691 nan 8.270 nan 0.000 0.428 10 K N 4.621 125.022 120.400 0.002 0.000 2.448 10 K HA 0.030 4.350 4.320 0.000 0.000 0.278 10 K C -0.266 176.337 176.600 0.005 0.000 1.009 10 K CA -0.245 56.044 56.287 0.004 0.000 0.995 10 K CB 0.371 32.874 32.500 0.005 0.000 0.917 10 K HN 0.503 nan 8.250 nan 0.000 0.481 11 I N 1.522 122.096 120.570 0.008 0.000 2.863 11 I HA 0.336 4.506 4.170 0.000 0.000 0.311 11 I C -0.737 175.388 176.117 0.014 0.000 1.026 11 I CA -1.064 60.242 61.300 0.009 0.000 1.077 11 I CB 0.770 38.775 38.000 0.009 0.000 1.262 11 I HN 0.349 nan 8.210 nan 0.000 0.461 12 L N 5.078 126.310 121.223 0.015 0.000 2.305 12 L HA 0.506 4.846 4.340 0.000 0.000 0.281 12 L C -1.991 174.896 176.870 0.030 0.000 1.085 12 L CA -1.466 53.386 54.840 0.020 0.000 0.813 12 L CB 0.820 42.889 42.059 0.018 0.000 1.157 12 L HN 0.654 nan 8.230 nan 0.000 0.436 13 P HA -0.037 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.580 177.300 0.071 0.000 1.233 13 P CA -0.352 62.779 63.100 0.052 0.000 0.795 13 P CB 0.567 32.297 31.700 0.050 0.000 0.936 14 D N 0.941 121.402 120.400 0.102 0.000 2.455 14 D HA 0.006 4.646 4.640 0.000 0.000 0.241 14 D C -1.119 175.280 176.300 0.167 0.000 1.138 14 D CA -1.400 52.696 54.000 0.160 0.000 0.877 14 D CB 0.293 41.233 40.800 0.233 0.000 1.187 14 D HN 0.200 nan 8.370 nan 0.000 0.451 15 P HA -0.067 nan 4.420 nan 0.000 0.242 15 P C 0.480 177.814 177.300 0.056 0.000 1.197 15 P CA 0.854 64.027 63.100 0.122 0.000 0.765 15 P CB 0.435 32.219 31.700 0.140 0.000 0.936 16 K N -1.530 118.927 120.400 0.095 0.000 2.362 16 K HA 0.171 4.491 4.320 0.000 0.000 0.203 16 K C 1.150 177.543 176.600 -0.344 0.000 1.198 16 K CA 0.367 56.527 56.287 -0.211 0.000 0.908 16 K CB 0.328 32.569 32.500 -0.433 0.000 1.236 16 K HN -0.096 nan 8.250 nan 0.000 0.487 17 F N 0.225 120.192 119.950 0.027 0.000 2.727 17 F HA 0.342 4.869 4.527 0.000 0.000 0.302 17 F C 0.772 176.587 175.800 0.025 0.000 1.107 17 F CA 0.182 58.194 58.000 0.021 0.000 1.277 17 F CB 1.003 40.022 39.000 0.032 0.000 1.079 17 F HN 0.144 nan 8.300 nan 0.000 0.594 18 G N 2.017 110.944 108.800 0.212 0.000 2.370 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.295 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.295 18 G C -0.305 174.665 174.900 0.116 0.000 1.045 18 G CA 0.344 45.520 45.100 0.127 0.000 1.199 18 G HN 0.426 nan 8.290 nan 0.000 0.513 19 S N -0.580 115.189 115.700 0.114 0.000 2.605 19 S HA 0.614 5.084 4.470 0.000 0.000 0.308 19 S C 0.878 175.510 174.600 0.054 0.000 1.113 19 S CA -0.394 57.850 58.200 0.074 0.000 1.049 19 S CB 2.308 65.542 63.200 0.056 0.000 1.001 19 S HN 0.408 nan 8.310 nan 0.000 0.480 20 E N 1.892 122.120 120.200 0.046 0.000 2.035 20 E HA -0.250 4.100 4.350 0.000 0.000 0.204 20 E C 2.018 178.645 176.600 0.044 0.000 1.025 20 E CA 1.961 58.385 56.400 0.040 0.000 0.835 20 E CB -0.628 29.091 29.700 0.033 0.000 0.764 20 E HN 0.826 nan 8.360 nan 0.000 0.457 21 L N -0.281 120.972 121.223 0.049 0.000 2.021 21 L HA -0.233 4.107 4.340 0.000 0.000 0.215 21 L C 2.627 179.545 176.870 0.080 0.000 1.074 21 L CA 1.534 56.418 54.840 0.073 0.000 0.760 21 L CB -0.894 41.216 42.059 0.085 0.000 0.889 21 L HN 0.104 nan 8.230 nan 0.000 0.433 22 L N 0.134 121.365 121.223 0.014 0.000 1.989 22 L HA -0.213 4.127 4.340 0.000 0.000 0.211 22 L C 3.022 179.903 176.870 0.018 0.000 1.071 22 L CA 1.610 56.399 54.840 -0.085 0.000 0.749 22 L CB -0.506 41.470 42.059 -0.138 0.000 0.890 22 L HN 0.489 nan 8.230 nan 0.000 0.431 23 A N 0.138 122.977 122.820 0.032 0.000 1.869 23 A HA -0.350 3.970 4.320 0.000 0.000 0.218 23 A C 2.319 179.916 177.584 0.021 0.000 1.203 23 A CA 2.469 54.523 52.037 0.028 0.000 0.638 23 A CB -0.752 18.268 19.000 0.035 0.000 0.831 23 A HN 0.457 nan 8.150 nan 0.000 0.450 24 K N -1.708 118.718 120.400 0.043 0.000 2.152 24 K HA -0.180 4.140 4.320 0.000 0.000 0.206 24 K C 1.713 178.347 176.600 0.056 0.000 1.048 24 K CA 1.654 57.963 56.287 0.037 0.000 0.933 24 K CB -0.325 32.202 32.500 0.045 0.000 0.721 24 K HN 0.462 nan 8.250 nan 0.000 0.447 25 F N 0.875 120.797 119.950 -0.048 0.000 2.186 25 F HA -0.131 4.396 4.527 0.000 0.000 0.299 25 F C 1.639 177.388 175.800 -0.086 0.000 1.090 25 F CA 1.302 59.277 58.000 -0.041 0.000 1.307 25 F CB -0.254 38.711 39.000 -0.058 0.000 1.019 25 F HN -0.074 nan 8.300 nan 0.000 0.489 26 V N -1.079 118.706 119.914 -0.216 0.000 3.444 26 V HA -0.078 4.042 4.120 0.000 0.000 0.271 26 V C 1.439 177.384 176.094 -0.249 0.000 1.188 26 V CA 1.863 63.967 62.300 -0.327 0.000 1.168 26 V CB -1.139 30.548 31.823 -0.227 0.000 0.810 26 V HN 0.479 nan 8.190 nan 0.000 0.500 27 N N 0.479 119.069 118.700 -0.183 0.000 2.428 27 N HA 0.105 4.845 4.740 0.000 0.000 0.181 27 N C 1.715 177.141 175.510 -0.140 0.000 1.028 27 N CA 1.103 54.077 53.050 -0.126 0.000 0.877 27 N CB 0.015 38.461 38.487 -0.069 0.000 1.064 27 N HN 0.380 nan 8.380 nan 0.000 0.434 28 I N 2.047 122.527 120.570 -0.151 0.000 2.248 28 I HA -0.235 3.935 4.170 0.000 0.000 0.248 28 I C 2.313 178.333 176.117 -0.163 0.000 1.107 28 I CA 1.167 62.391 61.300 -0.128 0.000 1.373 28 I CB -1.290 36.651 38.000 -0.098 0.000 1.055 28 I HN 0.209 nan 8.210 nan 0.000 0.418 29 L N -0.030 121.031 121.223 -0.270 0.000 2.240 29 L HA 0.030 4.370 4.340 0.000 0.000 0.211 29 L C 1.610 178.382 176.870 -0.163 0.000 1.106 29 L CA 0.289 54.981 54.840 -0.246 0.000 0.793 29 L CB 0.112 41.942 42.059 -0.383 0.000 0.927 29 L HN 0.162 nan 8.230 nan 0.000 0.446 30 M N 0.736 120.243 119.600 -0.155 0.000 2.251 30 M HA 0.103 4.583 4.480 0.000 0.000 0.343 30 M C -0.719 175.536 176.300 -0.075 0.000 1.245 30 M CA 0.450 55.687 55.300 -0.106 0.000 1.061 30 M CB 0.731 33.275 32.600 -0.093 0.000 1.723 30 M HN 0.006 nan 8.290 nan 0.000 0.449 31 V N 5.057 124.936 119.914 -0.059 0.000 2.914 31 V HA 0.353 4.473 4.120 0.000 0.000 0.314 31 V C -0.536 175.539 176.094 -0.033 0.000 1.084 31 V CA -0.248 62.027 62.300 -0.042 0.000 0.963 31 V CB 1.985 33.785 31.823 -0.037 0.000 1.025 31 V HN 1.036 nan 8.190 nan 0.000 0.432 32 D N 3.713 124.098 120.400 -0.026 0.000 2.782 32 D HA -0.180 4.460 4.640 0.000 0.000 0.231 32 D C 0.969 177.257 176.300 -0.020 0.000 1.163 32 D CA 1.860 55.848 54.000 -0.020 0.000 0.680 32 D CB -1.331 39.459 40.800 -0.017 0.000 1.062 32 D HN 1.715 nan 8.370 nan 0.000 0.425 33 G N 0.082 108.867 108.800 -0.025 0.000 2.338 33 G HA2 -0.370 3.590 3.960 0.000 0.000 0.296 33 G HA3 -0.370 3.590 3.960 0.000 0.000 0.296 33 G C 0.142 175.028 174.900 -0.022 0.000 1.040 33 G CA 0.552 45.638 45.100 -0.023 0.000 1.004 33 G HN 0.489 nan 8.290 nan 0.000 0.509 34 K N -0.238 120.146 120.400 -0.027 0.000 2.602 34 K HA 0.284 4.604 4.320 0.000 0.000 0.201 34 K C 1.308 177.889 176.600 -0.031 0.000 1.070 34 K CA -0.534 55.739 56.287 -0.024 0.000 1.026 34 K CB 1.006 33.492 32.500 -0.023 0.000 1.534 34 K HN 0.237 nan 8.250 nan 0.000 0.560 35 K N 1.077 121.459 120.400 -0.030 0.000 2.281 35 K HA -0.177 4.143 4.320 0.000 0.000 0.203 35 K C 1.661 178.245 176.600 -0.027 0.000 1.046 35 K CA 1.814 58.080 56.287 -0.035 0.000 0.938 35 K CB 0.180 32.665 32.500 -0.025 0.000 0.737 35 K HN 0.437 nan 8.250 nan 0.000 0.458 36 S N -0.374 115.317 115.700 -0.014 0.000 2.336 36 S HA -0.134 4.336 4.470 0.000 0.000 0.214 36 S C 1.982 176.579 174.600 -0.005 0.000 1.032 36 S CA 1.627 59.827 58.200 0.000 0.000 1.001 36 S CB -0.984 62.219 63.200 0.004 0.000 0.953 36 S HN 0.218 nan 8.310 nan 0.000 0.430 37 T N 3.270 117.818 114.554 -0.011 0.000 2.653 37 T HA -0.153 4.197 4.350 0.000 0.000 0.268 37 T C 2.179 176.858 174.700 -0.035 0.000 1.035 37 T CA 1.792 63.884 62.100 -0.014 0.000 1.154 37 T CB -1.162 67.696 68.868 -0.018 0.000 0.862 37 T HN 0.633 nan 8.240 nan 0.000 0.441 38 A N 1.533 124.318 122.820 -0.059 0.000 1.869 38 A HA -0.270 4.050 4.320 0.000 0.000 0.218 38 A C 2.177 179.678 177.584 -0.138 0.000 1.203 38 A CA 2.319 54.293 52.037 -0.105 0.000 0.638 38 A CB -0.949 17.979 19.000 -0.121 0.000 0.831 38 A HN 0.623 nan 8.150 nan 0.000 0.450 39 E N -0.232 119.895 120.200 -0.122 0.000 2.086 39 E HA -0.202 4.148 4.350 0.000 0.000 0.200 39 E C 2.373 178.901 176.600 -0.120 0.000 1.012 39 E CA 1.734 58.030 56.400 -0.173 0.000 0.812 39 E CB -0.215 29.485 29.700 0.000 0.000 0.743 39 E HN 0.653 nan 8.360 nan 0.000 0.453 40 S N 0.514 116.225 115.700 0.019 0.000 2.370 40 S HA -0.180 4.290 4.470 0.000 0.000 0.226 40 S C 2.021 176.647 174.600 0.043 0.000 1.033 40 S CA 1.036 59.288 58.200 0.086 0.000 1.011 40 S CB -0.268 62.968 63.200 0.059 0.000 0.852 40 S HN 0.219 nan 8.310 nan 0.000 0.457 41 I N 1.319 121.874 120.570 -0.025 0.000 2.113 41 I HA -0.170 4.000 4.170 0.000 0.000 0.238 41 I C 2.252 178.343 176.117 -0.044 0.000 1.070 41 I CA 1.032 62.315 61.300 -0.029 0.000 1.332 41 I CB -0.750 37.214 38.000 -0.059 0.000 1.044 41 I HN 0.143 nan 8.210 nan 0.000 0.402 42 V N 0.388 120.206 119.914 -0.160 0.000 2.317 42 V HA -0.325 3.795 4.120 0.000 0.000 0.251 42 V C 2.296 178.328 176.094 -0.103 0.000 1.065 42 V CA 2.114 64.297 62.300 -0.196 0.000 1.049 42 V CB -0.955 30.605 31.823 -0.438 0.000 0.651 42 V HN 0.316 nan 8.190 nan 0.000 0.450 43 Y N -0.202 120.133 120.300 0.058 0.000 2.286 43 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 43 Y C 2.825 178.766 175.900 0.068 0.000 1.124 43 Y CA 0.983 59.129 58.100 0.078 0.000 1.178 43 Y CB -1.011 37.502 38.460 0.089 0.000 1.010 43 Y HN 0.215 nan 8.280 nan 0.000 0.536 44 S N -0.399 115.418 115.700 0.195 0.000 2.500 44 S HA -0.065 4.405 4.470 0.000 0.000 0.239 44 S C 1.861 176.524 174.600 0.105 0.000 0.989 44 S CA 0.973 59.249 58.200 0.128 0.000 0.951 44 S CB -0.258 62.994 63.200 0.088 0.000 0.759 44 S HN 0.431 nan 8.310 nan 0.000 0.523 45 A N 0.175 123.062 122.820 0.111 0.000 1.988 45 A HA 0.391 4.711 4.320 0.000 0.000 0.201 45 A C 1.706 179.359 177.584 0.114 0.000 1.410 45 A CA 0.168 52.267 52.037 0.103 0.000 0.832 45 A CB -0.743 18.320 19.000 0.105 0.000 0.981 45 A HN 0.444 nan 8.150 nan 0.000 0.492 46 L N 0.411 121.711 121.223 0.127 0.000 2.079 46 L HA -0.132 4.208 4.340 0.000 0.000 0.210 46 L C 2.210 179.145 176.870 0.109 0.000 1.081 46 L CA 2.014 56.915 54.840 0.102 0.000 0.752 46 L CB -0.409 41.692 42.059 0.069 0.000 0.896 46 L HN 0.426 nan 8.230 nan 0.000 0.433 47 E N -1.039 119.249 120.200 0.147 0.000 2.072 47 E HA -0.170 4.180 4.350 0.000 0.000 0.191 47 E C 2.011 178.667 176.600 0.093 0.000 0.985 47 E CA 1.708 58.188 56.400 0.132 0.000 0.801 47 E CB -0.056 29.725 29.700 0.136 0.000 0.750 47 E HN 0.478 nan 8.360 nan 0.000 0.452 48 T N 2.035 116.640 114.554 0.086 0.000 2.833 48 T HA -0.113 4.237 4.350 0.000 0.000 0.269 48 T C 1.937 176.673 174.700 0.060 0.000 1.054 48 T CA 0.595 62.735 62.100 0.067 0.000 1.135 48 T CB -0.154 68.752 68.868 0.063 0.000 0.869 48 T HN 0.136 nan 8.240 nan 0.000 0.466 49 L N 0.727 121.990 121.223 0.067 0.000 1.976 49 L HA -0.103 4.237 4.340 0.000 0.000 0.209 49 L C 2.785 179.684 176.870 0.048 0.000 1.071 49 L CA 1.675 56.550 54.840 0.057 0.000 0.746 49 L CB -0.581 41.518 42.059 0.067 0.000 0.890 49 L HN 0.270 nan 8.230 nan 0.000 0.432 50 A N -1.125 121.727 122.820 0.053 0.000 2.019 50 A HA -0.264 4.056 4.320 0.000 0.000 0.219 50 A C 2.171 179.783 177.584 0.046 0.000 1.164 50 A CA 1.547 53.613 52.037 0.049 0.000 0.644 50 A CB -0.663 18.374 19.000 0.061 0.000 0.805 50 A HN 0.629 nan 8.150 nan 0.000 0.449 51 Q N -0.118 119.711 119.800 0.049 0.000 2.297 51 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 51 Q C 1.879 177.899 176.000 0.033 0.000 0.981 51 Q CA 1.736 57.565 55.803 0.042 0.000 0.876 51 Q CB 0.023 28.787 28.738 0.044 0.000 0.921 51 Q HN 0.813 nan 8.270 nan 0.000 0.446 52 R N -1.013 119.507 120.500 0.033 0.000 2.098 52 R HA 0.069 4.409 4.340 0.000 0.000 0.203 52 R C 2.545 178.859 176.300 0.023 0.000 1.166 52 R CA 0.888 57.003 56.100 0.026 0.000 1.090 52 R CB -0.567 29.749 30.300 0.026 0.000 0.992 52 R HN 0.198 nan 8.270 nan 0.000 0.477 53 S N 0.466 116.180 115.700 0.024 0.000 2.420 53 S HA -0.108 4.362 4.470 0.000 0.000 0.237 53 S C 1.797 176.409 174.600 0.020 0.000 1.023 53 S CA 1.223 59.434 58.200 0.019 0.000 0.991 53 S CB -0.659 62.552 63.200 0.018 0.000 0.792 53 S HN 0.652 nan 8.310 nan 0.000 0.488 54 G N 1.427 110.242 108.800 0.025 0.000 2.184 54 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 54 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 54 G C 0.005 174.922 174.900 0.027 0.000 0.975 54 G CA 0.668 45.783 45.100 0.025 0.000 0.642 54 G HN 0.847 nan 8.290 nan 0.000 0.536 55 K N 0.114 120.531 120.400 0.027 0.000 2.211 55 K HA 0.713 5.033 4.320 0.000 0.000 0.237 55 K C 0.420 177.043 176.600 0.037 0.000 1.002 55 K CA -0.176 56.128 56.287 0.028 0.000 0.885 55 K CB 1.199 33.711 32.500 0.019 0.000 1.136 55 K HN 0.334 nan 8.250 nan 0.000 0.448 56 S N 0.272 115.996 115.700 0.041 0.000 2.552 56 S HA -0.063 4.407 4.470 0.000 0.000 0.289 56 S C 0.932 175.545 174.600 0.020 0.000 1.304 56 S CA 0.054 58.286 58.200 0.054 0.000 1.063 56 S CB 0.435 63.671 63.200 0.059 0.000 0.848 56 S HN 0.655 nan 8.310 nan 0.000 0.499 57 E N 2.948 123.146 120.200 -0.003 0.000 2.147 57 E HA -0.184 4.166 4.350 0.000 0.000 0.199 57 E C 1.591 178.112 176.600 -0.133 0.000 1.005 57 E CA 2.060 58.392 56.400 -0.113 0.000 0.810 57 E CB -0.234 29.263 29.700 -0.339 0.000 0.736 57 E HN 0.768 nan 8.360 nan 0.000 0.460 58 L N -0.128 121.009 121.223 -0.144 0.000 2.068 58 L HA -0.049 4.291 4.340 0.000 0.000 0.204 58 L C 2.182 179.071 176.870 0.031 0.000 1.076 58 L CA 1.050 55.856 54.840 -0.057 0.000 0.753 58 L CB -0.416 41.605 42.059 -0.064 0.000 0.910 58 L HN 0.047 nan 8.230 nan 0.000 0.439 59 E N 0.666 120.875 120.200 0.014 0.000 2.204 59 E HA -0.149 4.201 4.350 0.000 0.000 0.194 59 E C 2.241 178.842 176.600 0.001 0.000 0.989 59 E CA 0.989 57.395 56.400 0.009 0.000 0.824 59 E CB -0.049 29.658 29.700 0.011 0.000 0.756 59 E HN 0.508 nan 8.360 nan 0.000 0.477 60 A N 1.168 123.997 122.820 0.015 0.000 1.855 60 A HA -0.125 4.195 4.320 0.000 0.000 0.213 60 A C 1.935 179.524 177.584 0.008 0.000 1.195 60 A CA 0.706 52.751 52.037 0.012 0.000 0.610 60 A CB -0.668 18.348 19.000 0.027 0.000 0.837 60 A HN 0.304 nan 8.150 nan 0.000 0.444 61 F N 0.918 120.791 119.950 -0.127 0.000 2.134 61 F HA -0.154 4.373 4.527 0.000 0.000 0.299 61 F C 2.244 177.944 175.800 -0.165 0.000 1.097 61 F CA 2.109 60.000 58.000 -0.181 0.000 1.264 61 F CB -0.148 38.698 39.000 -0.257 0.000 1.001 61 F HN 0.267 nan 8.300 nan 0.000 0.479 62 E N 0.527 120.647 120.200 -0.135 0.000 2.049 62 E HA -0.208 4.142 4.350 0.000 0.000 0.198 62 E C 2.413 178.868 176.600 -0.242 0.000 1.007 62 E CA 1.909 58.187 56.400 -0.203 0.000 0.809 62 E CB -0.728 28.938 29.700 -0.058 0.000 0.749 62 E HN 0.343 nan 8.360 nan 0.000 0.450 63 V N 1.534 121.355 119.914 -0.155 0.000 2.282 63 V HA -0.340 3.780 4.120 0.000 0.000 0.249 63 V C 2.587 178.580 176.094 -0.169 0.000 1.057 63 V CA 2.096 64.322 62.300 -0.125 0.000 1.032 63 V CB -1.073 30.705 31.823 -0.076 0.000 0.645 63 V HN 0.363 nan 8.190 nan 0.000 0.447 64 A N -0.543 122.138 122.820 -0.232 0.000 1.997 64 A HA -0.214 4.106 4.320 0.000 0.000 0.221 64 A C 2.065 179.484 177.584 -0.274 0.000 1.172 64 A CA 2.142 54.031 52.037 -0.245 0.000 0.645 64 A CB -0.480 18.333 19.000 -0.312 0.000 0.813 64 A HN 0.460 nan 8.150 nan 0.000 0.454 65 L N -0.764 120.227 121.223 -0.386 0.000 2.162 65 L HA 0.011 4.351 4.340 0.000 0.000 0.205 65 L C 2.084 178.868 176.870 -0.143 0.000 1.086 65 L CA 1.581 56.244 54.840 -0.295 0.000 0.778 65 L CB -0.923 40.897 42.059 -0.398 0.000 0.928 65 L HN 0.417 nan 8.230 nan 0.000 0.446 66 E N -0.092 120.027 120.200 -0.135 0.000 2.339 66 E HA -0.222 4.128 4.350 0.000 0.000 0.201 66 E C 1.352 177.929 176.600 -0.038 0.000 1.015 66 E CA 1.100 57.455 56.400 -0.074 0.000 0.841 66 E CB -0.084 29.573 29.700 -0.071 0.000 0.754 66 E HN 0.614 nan 8.360 nan 0.000 0.508 67 N N -0.573 118.106 118.700 -0.034 0.000 2.607 67 N HA -0.027 4.713 4.740 0.000 0.000 0.207 67 N C 1.897 177.440 175.510 0.056 0.000 1.040 67 N CA 0.628 53.679 53.050 0.002 0.000 0.947 67 N CB 0.080 38.559 38.487 -0.013 0.000 1.293 67 N HN -0.023 nan 8.380 nan 0.000 0.446 68 V N 2.201 122.150 119.914 0.058 0.000 2.568 68 V HA -0.133 3.987 4.120 0.000 0.000 0.253 68 V C 1.141 177.403 176.094 0.281 0.000 1.072 68 V CA 0.997 63.396 62.300 0.165 0.000 1.084 68 V CB -0.669 31.251 31.823 0.161 0.000 0.676 68 V HN 0.209 nan 8.190 nan 0.000 0.469 69 R N 1.719 122.305 120.500 0.143 0.000 2.446 69 R HA 0.089 4.429 4.340 0.000 0.000 0.314 69 R C -1.801 174.639 176.300 0.234 0.000 1.003 69 R CA -0.815 55.359 56.100 0.124 0.000 1.018 69 R CB 0.317 30.632 30.300 0.024 0.000 0.945 69 R HN 0.386 nan 8.270 nan 0.000 0.419 70 P HA 0.094 nan 4.420 nan 0.000 0.329 70 P C 0.249 177.773 177.300 0.373 0.000 1.319 70 P CA 0.110 63.489 63.100 0.464 0.000 0.742 70 P CB 0.766 32.660 31.700 0.324 0.000 1.564 71 T N -3.633 111.175 114.554 0.424 0.000 3.320 71 T HA 0.156 4.506 4.350 0.000 0.000 0.265 71 T C -0.572 174.208 174.700 0.134 0.000 0.835 71 T CA 0.401 62.611 62.100 0.184 0.000 0.839 71 T CB -0.552 68.368 68.868 0.087 0.000 1.241 71 T HN 0.348 nan 8.240 nan 0.000 0.654 72 V N 1.381 121.425 119.914 0.216 0.000 2.932 72 V HA 0.945 5.065 4.120 0.000 0.000 0.307 72 V C -1.519 174.614 176.094 0.064 0.000 1.147 72 V CA -0.827 61.534 62.300 0.100 0.000 0.951 72 V CB 1.795 33.670 31.823 0.087 0.000 1.031 72 V HN 0.596 nan 8.190 nan 0.000 0.426 73 E N 2.832 123.039 120.200 0.010 0.000 2.413 73 E HA 0.746 5.096 4.350 0.000 0.000 0.277 73 E C -0.925 175.667 176.600 -0.013 0.000 0.958 73 E CA -1.100 55.300 56.400 0.001 0.000 0.779 73 E CB 2.566 32.275 29.700 0.015 0.000 1.278 73 E HN 1.378 nan 8.360 nan 0.000 0.456 74 V N -0.385 119.522 119.914 -0.012 0.000 2.785 74 V HA 0.590 4.710 4.120 0.000 0.000 0.300 74 V C -0.256 175.825 176.094 -0.022 0.000 1.062 74 V CA -0.614 61.673 62.300 -0.022 0.000 1.029 74 V CB 1.308 33.114 31.823 -0.028 0.000 1.024 74 V HN 0.641 nan 8.190 nan 0.000 0.477 75 K N 2.773 123.157 120.400 -0.028 0.000 2.535 75 K HA 0.385 4.706 4.320 0.000 0.000 0.253 75 K C -0.336 176.249 176.600 -0.025 0.000 0.953 75 K CA -0.085 56.189 56.287 -0.022 0.000 0.863 75 K CB 1.589 34.078 32.500 -0.018 0.000 1.111 75 K HN 1.004 nan 8.250 nan 0.000 0.431 76 S N 2.967 118.653 115.700 -0.023 0.000 2.552 76 S HA 0.132 4.602 4.470 0.000 0.000 0.289 76 S C -0.091 174.497 174.600 -0.019 0.000 1.304 76 S CA 0.133 58.319 58.200 -0.024 0.000 1.063 76 S CB 0.260 63.447 63.200 -0.021 0.000 0.848 76 S HN 0.482 nan 8.310 nan 0.000 0.499 77 R N 3.296 123.784 120.500 -0.020 0.000 2.576 77 R HA 0.290 4.630 4.340 0.000 0.000 0.283 77 R C -0.875 175.386 176.300 -0.066 0.000 1.493 77 R CA -0.486 55.599 56.100 -0.026 0.000 1.170 77 R CB 0.325 30.624 30.300 -0.002 0.000 1.189 77 R HN 0.529 nan 8.270 nan 0.000 0.542 78 R N 2.926 123.388 120.500 -0.064 0.000 2.507 78 R HA 0.109 4.449 4.340 0.000 0.000 0.341 78 R C -0.976 175.256 176.300 -0.114 0.000 0.960 78 R CA 0.323 56.370 56.100 -0.087 0.000 1.032 78 R CB -0.090 30.176 30.300 -0.057 0.000 0.933 78 R HN 0.303 nan 8.270 nan 0.000 0.418 79 V N 2.301 122.098 119.914 -0.196 0.000 2.447 79 V HA 0.292 4.412 4.120 0.000 0.000 0.292 79 V C 0.864 176.828 176.094 -0.217 0.000 1.021 79 V CA -0.467 61.712 62.300 -0.203 0.000 0.850 79 V CB 1.696 33.365 31.823 -0.255 0.000 1.005 79 V HN 0.924 nan 8.190 nan 0.000 0.426 80 G N 3.634 112.359 108.800 -0.124 0.000 2.366 80 G HA2 0.055 4.015 3.960 0.000 0.000 0.299 80 G HA3 0.055 4.015 3.960 0.000 0.000 0.299 80 G C 1.198 176.042 174.900 -0.092 0.000 1.020 80 G CA 0.707 45.751 45.100 -0.093 0.000 1.026 80 G HN 2.369 nan 8.290 nan 0.000 0.512 81 G N -1.917 106.832 108.800 -0.085 0.000 2.175 81 G HA2 -0.090 3.870 3.960 0.000 0.000 0.265 81 G HA3 -0.090 3.870 3.960 0.000 0.000 0.265 81 G C 0.434 175.289 174.900 -0.074 0.000 0.979 81 G CA 0.902 45.964 45.100 -0.063 0.000 0.663 81 G HN 1.837 nan 8.290 nan 0.000 0.533 82 S N 1.099 116.707 115.700 -0.153 0.000 2.528 82 S HA 0.466 4.936 4.470 0.000 0.000 0.303 82 S C 0.508 174.987 174.600 -0.201 0.000 1.123 82 S CA -0.062 58.034 58.200 -0.173 0.000 1.138 82 S CB 1.322 64.320 63.200 -0.336 0.000 0.984 82 S HN 0.394 nan 8.310 nan 0.000 0.474 83 T N 3.809 118.335 114.554 -0.046 0.000 4.282 83 T HA 0.070 4.420 4.350 0.000 0.000 0.231 83 T C 0.184 174.919 174.700 0.057 0.000 1.004 83 T CA 0.123 62.210 62.100 -0.021 0.000 1.146 83 T CB -0.971 67.892 68.868 -0.008 0.000 1.285 83 T HN 0.489 nan 8.240 nan 0.000 0.971 84 Y N 1.485 121.679 120.300 -0.177 0.000 2.457 84 Y HA 0.029 4.579 4.550 0.000 0.000 0.341 84 Y C 1.438 177.148 175.900 -0.317 0.000 1.240 84 Y CA -0.970 56.911 58.100 -0.365 0.000 1.437 84 Y CB 0.620 38.835 38.460 -0.409 0.000 1.328 84 Y HN 0.292 nan 8.280 nan 0.000 0.588 85 Q N 2.423 122.049 119.800 -0.291 0.000 2.490 85 Q HA 0.172 4.512 4.340 0.000 0.000 0.397 85 Q C -0.781 175.108 176.000 -0.184 0.000 0.937 85 Q CA -0.331 55.363 55.803 -0.181 0.000 1.108 85 Q CB 0.531 29.187 28.738 -0.138 0.000 1.336 85 Q HN 0.424 nan 8.270 nan 0.000 0.410 86 V N 4.149 123.968 119.914 -0.159 0.000 2.506 86 V HA -0.009 4.111 4.120 0.000 0.000 0.296 86 V C -1.627 174.448 176.094 -0.033 0.000 1.004 86 V CA -0.272 61.987 62.300 -0.068 0.000 1.150 86 V CB -0.520 31.296 31.823 -0.011 0.000 0.911 86 V HN 0.279 nan 8.190 nan 0.000 0.476 87 P HA 0.486 nan 4.420 nan 0.000 0.276 87 P C -0.734 176.525 177.300 -0.068 0.000 1.244 87 P CA -0.171 62.917 63.100 -0.019 0.000 0.801 87 P CB 2.262 33.970 31.700 0.013 0.000 1.006 88 V N 0.431 120.280 119.914 -0.109 0.000 3.108 88 V HA 0.200 4.320 4.120 0.000 0.000 0.287 88 V C -1.137 174.863 176.094 -0.156 0.000 1.436 88 V CA -0.768 61.412 62.300 -0.200 0.000 1.001 88 V CB 2.164 33.919 31.823 -0.113 0.000 1.141 88 V HN 0.426 nan 8.190 nan 0.000 0.443 89 E N 2.375 122.453 120.200 -0.203 0.000 2.404 89 E HA 0.389 4.739 4.350 0.000 0.000 0.261 89 E C -0.236 176.331 176.600 -0.055 0.000 1.074 89 E CA 0.234 56.573 56.400 -0.102 0.000 0.917 89 E CB 1.024 30.666 29.700 -0.098 0.000 0.965 89 E HN 0.921 nan 8.360 nan 0.000 0.433 90 V N 0.315 120.215 119.914 -0.023 0.000 2.407 90 V HA 0.508 4.629 4.120 0.000 0.000 0.278 90 V C 0.089 176.169 176.094 -0.024 0.000 1.037 90 V CA -1.210 61.076 62.300 -0.024 0.000 0.900 90 V CB 1.247 33.057 31.823 -0.021 0.000 0.983 90 V HN 0.436 nan 8.190 nan 0.000 0.459 91 R N 6.306 126.790 120.500 -0.027 0.000 2.817 91 R HA 0.201 4.541 4.340 0.000 0.000 0.264 91 R C -1.199 175.086 176.300 -0.024 0.000 1.009 91 R CA -0.820 55.268 56.100 -0.021 0.000 1.133 91 R CB -0.284 30.004 30.300 -0.020 0.000 1.013 91 R HN 0.619 nan 8.270 nan 0.000 0.453 92 P HA -0.197 nan 4.420 nan 0.000 0.211 92 P C 1.099 178.384 177.300 -0.025 0.000 1.179 92 P CA 1.918 65.007 63.100 -0.019 0.000 0.910 92 P CB -0.209 31.484 31.700 -0.011 0.000 0.785 93 V N -1.186 118.715 119.914 -0.021 0.000 2.370 93 V HA -0.238 3.882 4.120 0.000 0.000 0.252 93 V C 2.780 178.851 176.094 -0.038 0.000 1.068 93 V CA 2.087 64.374 62.300 -0.022 0.000 1.061 93 V CB -1.681 30.132 31.823 -0.016 0.000 0.656 93 V HN 0.007 nan 8.190 nan 0.000 0.455 94 R N 0.486 120.957 120.500 -0.049 0.000 2.062 94 R HA -0.049 4.291 4.340 0.000 0.000 0.226 94 R C 2.606 178.840 176.300 -0.109 0.000 1.125 94 R CA 1.600 57.655 56.100 -0.075 0.000 0.966 94 R CB -0.490 29.769 30.300 -0.069 0.000 0.861 94 R HN 0.586 nan 8.270 nan 0.000 0.433 95 R N 0.589 121.036 120.500 -0.089 0.000 2.133 95 R HA -0.207 4.133 4.340 0.000 0.000 0.245 95 R C 1.771 177.992 176.300 -0.131 0.000 1.137 95 R CA 2.547 58.586 56.100 -0.102 0.000 0.947 95 R CB -0.287 29.985 30.300 -0.047 0.000 0.865 95 R HN 0.272 nan 8.270 nan 0.000 0.437 96 N N 0.036 118.683 118.700 -0.089 0.000 2.120 96 N HA -0.130 4.610 4.740 0.000 0.000 0.188 96 N C 1.586 177.040 175.510 -0.093 0.000 1.024 96 N CA 1.489 54.493 53.050 -0.076 0.000 0.852 96 N CB -0.350 38.118 38.487 -0.031 0.000 1.003 96 N HN 0.341 nan 8.380 nan 0.000 0.424 97 A N 1.128 123.887 122.820 -0.101 0.000 1.865 97 A HA -0.133 4.187 4.320 0.000 0.000 0.217 97 A C 2.193 179.644 177.584 -0.221 0.000 1.191 97 A CA 1.209 53.181 52.037 -0.108 0.000 0.623 97 A CB -1.000 17.939 19.000 -0.102 0.000 0.826 97 A HN 0.230 nan 8.150 nan 0.000 0.444 98 L N -0.838 120.150 121.223 -0.391 0.000 2.013 98 L HA -0.268 4.072 4.340 0.000 0.000 0.212 98 L C 3.152 179.491 176.870 -0.885 0.000 1.073 98 L CA 1.298 55.642 54.840 -0.826 0.000 0.753 98 L CB -0.673 40.729 42.059 -1.095 0.000 0.890 98 L HN 0.474 nan 8.230 nan 0.000 0.432 99 A N -0.389 122.139 122.820 -0.487 0.000 1.908 99 A HA -0.272 4.048 4.320 0.000 0.000 0.218 99 A C 2.294 179.877 177.584 -0.003 0.000 1.181 99 A CA 2.106 54.064 52.037 -0.132 0.000 0.627 99 A CB -0.519 18.433 19.000 -0.080 0.000 0.818 99 A HN 0.367 nan 8.150 nan 0.000 0.445 100 M N -1.741 117.863 119.600 0.006 0.000 2.099 100 M HA -0.122 4.358 4.480 0.000 0.000 0.262 100 M C 2.453 178.889 176.300 0.226 0.000 1.067 100 M CA 1.733 57.175 55.300 0.237 0.000 1.124 100 M CB -0.250 32.547 32.600 0.328 0.000 1.353 100 M HN 0.447 nan 8.290 nan 0.000 0.410 101 R N -0.276 120.245 120.500 0.036 0.000 2.081 101 R HA -0.183 4.157 4.340 0.000 0.000 0.235 101 R C 2.033 178.429 176.300 0.160 0.000 1.131 101 R CA 1.635 57.752 56.100 0.027 0.000 0.960 101 R CB -0.100 30.140 30.300 -0.100 0.000 0.856 101 R HN 0.410 nan 8.270 nan 0.000 0.436 102 W N 0.916 122.248 121.300 0.053 0.000 2.354 102 W HA -0.106 4.554 4.660 0.000 0.000 0.315 102 W C 2.096 178.648 176.519 0.054 0.000 1.206 102 W CA 0.458 57.823 57.345 0.034 0.000 1.290 102 W CB -1.063 28.404 29.460 0.011 0.000 1.152 102 W HN 0.095 nan 8.180 nan 0.000 0.489 103 I N -0.055 120.714 120.570 0.331 0.000 2.145 103 I HA -0.371 3.799 4.170 0.000 0.000 0.244 103 I C 2.169 178.427 176.117 0.234 0.000 1.075 103 I CA 1.718 63.168 61.300 0.249 0.000 1.332 103 I CB -1.047 37.106 38.000 0.254 0.000 1.033 103 I HN -0.236 nan 8.210 nan 0.000 0.410 104 V N 0.480 120.543 119.914 0.249 0.000 2.223 104 V HA -0.322 3.798 4.120 0.000 0.000 0.244 104 V C 2.447 178.599 176.094 0.098 0.000 1.045 104 V CA 2.288 64.673 62.300 0.141 0.000 1.000 104 V CB -0.786 31.062 31.823 0.041 0.000 0.635 104 V HN 0.464 nan 8.190 nan 0.000 0.445 105 E N 0.154 120.419 120.200 0.107 0.000 2.130 105 E HA -0.268 4.082 4.350 0.000 0.000 0.196 105 E C 2.137 178.781 176.600 0.073 0.000 0.998 105 E CA 1.564 58.016 56.400 0.086 0.000 0.806 105 E CB -0.260 29.509 29.700 0.114 0.000 0.738 105 E HN 0.582 nan 8.360 nan 0.000 0.459 106 A N 0.660 123.535 122.820 0.091 0.000 1.929 106 A HA 0.030 4.350 4.320 0.000 0.000 0.216 106 A C 2.325 179.940 177.584 0.052 0.000 1.176 106 A CA 1.423 53.494 52.037 0.057 0.000 0.628 106 A CB -0.545 18.487 19.000 0.054 0.000 0.816 106 A HN 0.393 nan 8.150 nan 0.000 0.444 107 A N 0.162 123.026 122.820 0.072 0.000 1.930 107 A HA -0.106 4.214 4.320 0.000 0.000 0.217 107 A C 2.133 179.743 177.584 0.044 0.000 1.175 107 A CA 1.254 53.330 52.037 0.065 0.000 0.627 107 A CB -0.415 18.641 19.000 0.094 0.000 0.815 107 A HN 0.546 nan 8.150 nan 0.000 0.443 108 R N -0.784 119.740 120.500 0.039 0.000 2.237 108 R HA -0.008 4.332 4.340 0.000 0.000 0.219 108 R C 1.457 177.768 176.300 0.018 0.000 1.080 108 R CA 1.001 57.114 56.100 0.023 0.000 0.995 108 R CB -0.043 30.267 30.300 0.016 0.000 0.875 108 R HN 0.131 nan 8.270 nan 0.000 0.462 109 K N 0.793 121.205 120.400 0.021 0.000 2.367 109 K HA 0.098 4.418 4.320 0.000 0.000 0.194 109 K C 1.235 177.842 176.600 0.012 0.000 1.027 109 K CA 0.214 56.509 56.287 0.013 0.000 1.075 109 K CB 0.382 32.888 32.500 0.010 0.000 0.845 109 K HN 0.087 nan 8.250 nan 0.000 0.529 110 R N -0.009 120.501 120.500 0.017 0.000 2.377 110 R HA -0.046 4.294 4.340 0.000 0.000 0.207 110 R C 1.003 177.310 176.300 0.012 0.000 1.075 110 R CA 0.650 56.759 56.100 0.015 0.000 1.035 110 R CB -0.377 29.936 30.300 0.022 0.000 0.857 110 R HN 0.191 nan 8.270 nan 0.000 0.475 111 G N 1.947 110.753 108.800 0.011 0.000 2.449 111 G HA2 -0.339 3.621 3.960 0.000 0.000 0.304 111 G HA3 -0.339 3.621 3.960 0.000 0.000 0.304 111 G C -0.286 174.620 174.900 0.010 0.000 0.962 111 G CA 0.990 46.096 45.100 0.009 0.000 0.943 111 G HN 0.354 nan 8.290 nan 0.000 0.514 112 D N -0.718 119.690 120.400 0.013 0.000 1.976 112 D HA 0.296 4.936 4.640 0.000 0.000 0.285 112 D C 2.062 178.369 176.300 0.012 0.000 1.092 112 D CA 0.399 54.407 54.000 0.013 0.000 0.993 112 D CB 0.184 40.994 40.800 0.017 0.000 1.167 112 D HN 0.211 nan 8.370 nan 0.000 0.454 113 K N -0.644 119.764 120.400 0.013 0.000 2.230 113 K HA 0.260 4.580 4.320 0.000 0.000 0.219 113 K C 0.057 176.664 176.600 0.012 0.000 1.033 113 K CA 0.237 56.531 56.287 0.012 0.000 0.937 113 K CB 0.094 32.602 32.500 0.013 0.000 1.018 113 K HN 0.075 nan 8.250 nan 0.000 0.463 114 S N 1.609 117.318 115.700 0.015 0.000 2.449 114 S HA 0.112 4.582 4.470 0.000 0.000 0.310 114 S C 0.516 175.126 174.600 0.017 0.000 1.096 114 S CA -0.416 57.793 58.200 0.015 0.000 1.095 114 S CB 1.783 64.993 63.200 0.016 0.000 1.007 114 S HN 0.267 nan 8.310 nan 0.000 0.474 115 M N 4.721 124.329 119.600 0.013 0.000 2.128 115 M HA -0.249 4.231 4.480 0.000 0.000 0.253 115 M C 1.850 178.162 176.300 0.021 0.000 1.079 115 M CA 2.594 57.902 55.300 0.013 0.000 1.082 115 M CB -1.031 31.570 32.600 0.001 0.000 1.335 115 M HN 0.801 nan 8.290 nan 0.000 0.401 116 A N 0.292 123.125 122.820 0.021 0.000 1.903 116 A HA -0.190 4.130 4.320 0.000 0.000 0.219 116 A C 2.283 179.894 177.584 0.044 0.000 1.191 116 A CA 2.385 54.440 52.037 0.031 0.000 0.638 116 A CB -1.441 17.578 19.000 0.033 0.000 0.823 116 A HN 0.886 nan 8.150 nan 0.000 0.451 117 L N -1.561 119.686 121.223 0.039 0.000 2.131 117 L HA -0.057 4.283 4.340 0.000 0.000 0.206 117 L C 2.396 179.293 176.870 0.045 0.000 1.087 117 L CA 1.455 56.320 54.840 0.043 0.000 0.767 117 L CB -0.415 41.665 42.059 0.034 0.000 0.917 117 L HN 0.277 nan 8.230 nan 0.000 0.441 118 R N 0.292 120.816 120.500 0.040 0.000 2.094 118 R HA -0.205 4.135 4.340 0.000 0.000 0.239 118 R C 2.334 178.670 176.300 0.059 0.000 1.137 118 R CA 1.920 58.045 56.100 0.042 0.000 0.943 118 R CB -1.186 29.134 30.300 0.034 0.000 0.850 118 R HN 0.382 nan 8.270 nan 0.000 0.433 119 L N 1.209 122.475 121.223 0.072 0.000 2.043 119 L HA -0.184 4.156 4.340 0.000 0.000 0.212 119 L C 2.335 179.277 176.870 0.121 0.000 1.075 119 L CA 2.093 57.001 54.840 0.113 0.000 0.752 119 L CB -0.804 41.330 42.059 0.125 0.000 0.891 119 L HN 0.184 nan 8.230 nan 0.000 0.432 120 A N -0.119 122.759 122.820 0.097 0.000 1.865 120 A HA -0.306 4.014 4.320 0.000 0.000 0.217 120 A C 2.057 179.682 177.584 0.068 0.000 1.191 120 A CA 2.308 54.397 52.037 0.087 0.000 0.623 120 A CB -1.195 17.847 19.000 0.071 0.000 0.826 120 A HN 0.739 nan 8.150 nan 0.000 0.444 121 N N -0.637 118.096 118.700 0.056 0.000 2.018 121 N HA -0.249 4.491 4.740 0.000 0.000 0.196 121 N C 1.872 177.406 175.510 0.041 0.000 1.043 121 N CA 1.555 54.630 53.050 0.042 0.000 0.856 121 N CB -0.266 38.242 38.487 0.035 0.000 1.042 121 N HN 0.582 nan 8.380 nan 0.000 0.423 122 E N 1.362 121.593 120.200 0.052 0.000 2.097 122 E HA -0.118 4.232 4.350 0.000 0.000 0.196 122 E C 1.856 178.483 176.600 0.045 0.000 1.000 122 E CA 1.009 57.439 56.400 0.051 0.000 0.804 122 E CB -0.300 29.443 29.700 0.071 0.000 0.740 122 E HN 0.340 nan 8.360 nan 0.000 0.454 123 L N -0.132 121.129 121.223 0.064 0.000 2.131 123 L HA -0.172 4.168 4.340 0.000 0.000 0.210 123 L C 2.351 179.226 176.870 0.010 0.000 1.092 123 L CA 1.277 56.142 54.840 0.041 0.000 0.759 123 L CB -0.261 41.855 42.059 0.095 0.000 0.903 123 L HN 0.131 nan 8.230 nan 0.000 0.435 124 S N -0.472 115.241 115.700 0.022 0.000 2.336 124 S HA -0.134 4.336 4.470 0.000 0.000 0.216 124 S C 1.468 176.068 174.600 0.001 0.000 1.032 124 S CA 1.063 59.270 58.200 0.011 0.000 0.973 124 S CB -0.257 62.954 63.200 0.020 0.000 0.888 124 S HN 0.399 nan 8.310 nan 0.000 0.455 125 D N 2.361 122.765 120.400 0.006 0.000 2.133 125 D HA -0.068 4.572 4.640 0.000 0.000 0.195 125 D C 2.028 178.323 176.300 -0.007 0.000 0.997 125 D CA 1.298 55.298 54.000 0.001 0.000 0.840 125 D CB -0.526 40.277 40.800 0.005 0.000 0.947 125 D HN 0.390 nan 8.370 nan 0.000 0.452 126 A N 0.952 123.766 122.820 -0.010 0.000 1.940 126 A HA -0.051 4.269 4.320 0.000 0.000 0.219 126 A C 2.196 179.759 177.584 -0.035 0.000 1.176 126 A CA 1.865 53.889 52.037 -0.021 0.000 0.631 126 A CB -0.795 18.187 19.000 -0.031 0.000 0.814 126 A HN 0.236 nan 8.150 nan 0.000 0.446 127 A N -0.107 122.688 122.820 -0.041 0.000 2.277 127 A HA 0.024 4.345 4.320 0.000 0.000 0.208 127 A C 1.039 178.606 177.584 -0.029 0.000 1.202 127 A CA 1.458 53.468 52.037 -0.044 0.000 0.762 127 A CB -0.333 18.644 19.000 -0.039 0.000 0.770 127 A HN 0.675 nan 8.150 nan 0.000 0.487 128 E N -1.200 118.987 120.200 -0.022 0.000 3.315 128 E HA 0.054 4.404 4.350 0.000 0.000 0.153 128 E C -0.848 175.743 176.600 -0.014 0.000 0.934 128 E CA -0.516 55.874 56.400 -0.017 0.000 1.426 128 E CB -1.797 27.895 29.700 -0.013 0.000 1.048 128 E HN 0.263 nan 8.360 nan 0.000 0.422 129 N N 1.625 120.316 118.700 -0.014 0.000 2.537 129 N HA -0.180 4.561 4.740 0.000 0.000 0.286 129 N C -0.105 175.397 175.510 -0.013 0.000 1.245 129 N CA 1.037 54.079 53.050 -0.012 0.000 0.704 129 N CB -0.374 38.107 38.487 -0.011 0.000 0.910 129 N HN 0.330 nan 8.380 nan 0.000 0.542 130 K N 0.072 120.464 120.400 -0.013 0.000 2.873 130 K HA 0.307 4.627 4.320 0.000 0.000 0.241 130 K C 1.238 177.830 176.600 -0.014 0.000 1.985 130 K CA 0.665 56.945 56.287 -0.012 0.000 1.171 130 K CB -0.403 32.093 32.500 -0.007 0.000 2.288 130 K HN 0.370 nan 8.250 nan 0.000 0.422 131 G N 1.222 110.017 108.800 -0.008 0.000 2.794 131 G HA2 -0.028 3.932 3.960 0.000 0.000 0.249 131 G HA3 -0.028 3.932 3.960 0.000 0.000 0.249 131 G C 0.854 175.741 174.900 -0.021 0.000 1.236 131 G CA 0.769 45.865 45.100 -0.007 0.000 0.880 131 G HN 0.365 nan 8.290 nan 0.000 0.586 132 T N -0.309 114.231 114.554 -0.024 0.000 2.946 132 T HA -0.040 4.310 4.350 0.000 0.000 0.271 132 T C 2.524 177.179 174.700 -0.076 0.000 1.104 132 T CA 1.456 63.525 62.100 -0.052 0.000 1.114 132 T CB -0.296 68.545 68.868 -0.044 0.000 0.867 132 T HN 0.745 nan 8.240 nan 0.000 0.513 133 A N 2.495 125.297 122.820 -0.030 0.000 1.834 133 A HA -0.082 4.238 4.320 0.000 0.000 0.216 133 A C 2.756 180.301 177.584 -0.065 0.000 1.203 133 A CA 2.317 54.351 52.037 -0.004 0.000 0.621 133 A CB -1.348 17.688 19.000 0.060 0.000 0.841 133 A HN 0.621 nan 8.150 nan 0.000 0.446 134 V N -1.974 117.919 119.914 -0.035 0.000 2.469 134 V HA -0.255 3.865 4.120 0.000 0.000 0.251 134 V C 2.253 178.287 176.094 -0.101 0.000 1.064 134 V CA 2.408 64.684 62.300 -0.039 0.000 1.066 134 V CB -1.006 30.808 31.823 -0.014 0.000 0.667 134 V HN 0.462 nan 8.190 nan 0.000 0.461 135 K N 1.671 122.004 120.400 -0.112 0.000 2.000 135 K HA -0.321 3.999 4.320 0.000 0.000 0.218 135 K C 2.298 178.767 176.600 -0.219 0.000 1.053 135 K CA 2.849 59.057 56.287 -0.131 0.000 0.946 135 K CB -0.567 31.865 32.500 -0.114 0.000 0.723 135 K HN 0.614 nan 8.250 nan 0.000 0.446 136 K N 0.861 121.053 120.400 -0.347 0.000 2.044 136 K HA -0.186 4.134 4.320 0.000 0.000 0.210 136 K C 2.270 178.462 176.600 -0.679 0.000 1.049 136 K CA 1.642 57.592 56.287 -0.561 0.000 0.927 136 K CB -0.311 31.665 32.500 -0.875 0.000 0.713 136 K HN 0.075 nan 8.250 nan 0.000 0.443 137 R N 0.823 120.914 120.500 -0.681 0.000 2.113 137 R HA -0.209 4.131 4.340 0.000 0.000 0.244 137 R C 1.813 177.978 176.300 -0.226 0.000 1.142 137 R CA 2.056 57.891 56.100 -0.442 0.000 0.953 137 R CB -0.520 29.759 30.300 -0.034 0.000 0.860 137 R HN 0.330 nan 8.270 nan 0.000 0.438 138 E N 0.933 121.087 120.200 -0.077 0.000 2.051 138 E HA -0.151 4.199 4.350 0.000 0.000 0.192 138 E C 1.744 178.323 176.600 -0.036 0.000 0.991 138 E CA 1.296 57.730 56.400 0.057 0.000 0.799 138 E CB -0.372 29.338 29.700 0.017 0.000 0.748 138 E HN 0.407 nan 8.360 nan 0.000 0.449 139 D N 0.196 120.516 120.400 -0.133 0.000 2.133 139 D HA -0.156 4.484 4.640 0.000 0.000 0.195 139 D C 2.111 178.328 176.300 -0.139 0.000 0.997 139 D CA 1.146 55.069 54.000 -0.128 0.000 0.840 139 D CB -0.164 40.536 40.800 -0.165 0.000 0.947 139 D HN 0.064 nan 8.370 nan 0.000 0.452 140 V N 1.226 120.992 119.914 -0.247 0.000 2.252 140 V HA -0.284 3.836 4.120 0.000 0.000 0.249 140 V C 2.067 178.046 176.094 -0.191 0.000 1.056 140 V CA 2.038 64.194 62.300 -0.240 0.000 1.022 140 V CB -0.896 30.739 31.823 -0.314 0.000 0.641 140 V HN 0.292 nan 8.190 nan 0.000 0.445 141 H N -0.644 118.429 119.070 0.005 0.000 2.457 141 H HA -0.083 4.473 4.556 0.000 0.000 0.294 141 H C 2.416 177.744 175.328 -0.000 0.000 1.064 141 H CA 1.340 57.393 56.048 0.008 0.000 1.330 141 H CB -0.103 29.664 29.762 0.008 0.000 1.395 141 H HN 0.291 nan 8.280 nan 0.000 0.541 142 R N 0.357 120.901 120.500 0.074 0.000 2.090 142 R HA -0.128 4.212 4.340 0.000 0.000 0.228 142 R C 2.038 178.352 176.300 0.024 0.000 1.110 142 R CA 1.162 57.286 56.100 0.040 0.000 0.973 142 R CB -0.043 30.263 30.300 0.010 0.000 0.869 142 R HN 0.214 nan 8.270 nan 0.000 0.440 143 M N 0.830 120.432 119.600 0.003 0.000 2.067 143 M HA 0.030 4.510 4.480 0.000 0.000 0.260 143 M C 0.767 177.080 176.300 0.022 0.000 1.069 143 M CA 1.612 56.913 55.300 0.001 0.000 1.117 143 M CB -0.401 32.188 32.600 -0.018 0.000 1.334 143 M HN 0.168 nan 8.290 nan 0.000 0.407 144 A N -0.491 122.347 122.820 0.030 0.000 2.346 144 A HA 0.303 4.623 4.320 0.000 0.000 0.255 144 A C 1.015 178.638 177.584 0.064 0.000 1.113 144 A CA 0.531 52.596 52.037 0.048 0.000 0.798 144 A CB -0.142 18.890 19.000 0.054 0.000 1.073 144 A HN 0.674 nan 8.150 nan 0.000 0.502 145 E N -2.231 118.013 120.200 0.073 0.000 5.150 145 E HA -0.326 4.024 4.350 0.000 0.000 0.167 145 E C 1.251 177.890 176.600 0.065 0.000 1.196 145 E CA 3.134 59.576 56.400 0.070 0.000 2.189 145 E CB -1.809 27.928 29.700 0.061 0.000 1.820 145 E HN 1.315 nan 8.360 nan 0.000 0.420 146 A N -0.184 122.672 122.820 0.060 0.000 2.168 146 A HA 0.018 4.338 4.320 0.000 0.000 0.215 146 A C 1.384 179.020 177.584 0.085 0.000 1.152 146 A CA 1.335 53.406 52.037 0.056 0.000 0.716 146 A CB -0.246 18.779 19.000 0.042 0.000 0.794 146 A HN 0.456 nan 8.150 nan 0.000 0.465 147 N N -1.468 117.298 118.700 0.111 0.000 2.238 147 N HA 0.046 4.786 4.740 0.000 0.000 0.235 147 N C 0.895 176.546 175.510 0.234 0.000 1.209 147 N CA -0.058 53.118 53.050 0.210 0.000 0.879 147 N CB 0.480 39.043 38.487 0.127 0.000 1.136 147 N HN 0.329 nan 8.380 nan 0.000 0.517 148 K N 2.016 122.497 120.400 0.135 0.000 2.281 148 K HA -0.033 4.287 4.320 0.000 0.000 0.203 148 K C 1.940 178.599 176.600 0.098 0.000 1.046 148 K CA 1.067 57.426 56.287 0.120 0.000 0.938 148 K CB -0.011 32.541 32.500 0.087 0.000 0.737 148 K HN 0.165 nan 8.250 nan 0.000 0.458 149 A N 0.031 122.867 122.820 0.027 0.000 1.917 149 A HA -0.163 4.157 4.320 0.000 0.000 0.219 149 A C 1.759 179.224 177.584 -0.199 0.000 1.182 149 A CA 1.635 53.578 52.037 -0.157 0.000 0.633 149 A CB -0.764 18.017 19.000 -0.365 0.000 0.819 149 A HN 0.397 nan 8.150 nan 0.000 0.448 150 F N -0.704 119.242 119.950 -0.006 0.000 2.615 150 F HA 0.404 4.931 4.527 0.000 0.000 0.297 150 F C 1.870 177.650 175.800 -0.034 0.000 1.124 150 F CA 0.137 58.135 58.000 -0.004 0.000 1.451 150 F CB -0.657 38.277 39.000 -0.110 0.000 1.103 150 F HN 0.416 nan 8.300 nan 0.000 0.569 151 A N 1.496 124.414 122.820 0.164 0.000 5.726 151 A HA -0.349 3.971 4.320 0.000 0.000 0.383 151 A C 1.421 178.926 177.584 -0.132 0.000 1.737 151 A CA 2.437 54.529 52.037 0.092 0.000 1.014 151 A CB -1.366 17.721 19.000 0.144 0.000 1.399 151 A HN 0.662 nan 8.150 nan 0.000 0.471 152 H N -4.303 114.454 119.070 -0.522 0.000 3.710 152 H HA 0.343 4.899 4.556 0.000 0.000 0.245 152 H C 0.518 175.483 175.328 -0.604 0.000 1.011 152 H CA 0.808 56.518 56.048 -0.563 0.000 1.098 152 H CB -0.457 29.187 29.762 -0.198 0.000 1.406 152 H HN 1.447 nan 8.280 nan 0.000 0.657 153 Y N 0.000 119.989 120.300 -0.519 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 57.908 58.100 -0.321 0.000 1.940 153 Y CB 0.000 38.389 38.460 -0.119 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758