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 2vsk_1_B DATA FIRST_RESID 31 DATA SEQUENCE IVLEPIYWNS SNSKFLPGQG LVLYPQIGDK LDIIcPKVXX XXXXXYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcAKPDQD IKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.132 176.117 0.025 0.000 1.063 31 I CA 0.000 61.309 61.300 0.016 0.000 1.566 31 I CB 0.000 38.002 38.000 0.003 0.000 1.214 32 V N 5.236 125.159 119.914 0.015 0.000 2.356 32 V HA 0.262 4.382 4.120 -0.000 0.000 0.258 32 V C 0.625 176.724 176.094 0.009 0.000 1.065 32 V CA -0.248 62.060 62.300 0.013 0.000 0.935 32 V CB 0.248 32.073 31.823 0.003 0.000 1.061 32 V HN 0.350 nan 8.190 nan 0.000 0.484 33 L N 2.653 123.885 121.223 0.015 0.000 2.475 33 L HA 0.347 4.687 4.340 -0.000 0.000 0.250 33 L C 0.962 177.832 176.870 -0.000 0.000 1.224 33 L CA -0.414 54.426 54.840 -0.000 0.000 0.821 33 L CB 0.369 42.423 42.059 -0.008 0.000 1.141 33 L HN 0.571 nan 8.230 nan 0.000 0.494 34 E N 1.739 121.935 120.200 -0.006 0.000 2.292 34 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 34 E C -2.172 174.445 176.600 0.030 0.000 1.093 34 E CA -1.672 54.737 56.400 0.014 0.000 0.922 34 E CB 0.430 30.134 29.700 0.006 0.000 1.001 34 E HN 0.213 nan 8.360 nan 0.000 0.444 35 P HA -0.118 nan 4.420 nan 0.000 0.261 35 P C -0.806 176.529 177.300 0.058 0.000 1.158 35 P CA 0.921 64.018 63.100 -0.005 0.000 0.758 35 P CB 0.242 31.923 31.700 -0.033 0.000 0.763 36 I N 4.052 124.621 120.570 -0.001 0.000 2.354 36 I HA 0.219 4.388 4.170 -0.000 0.000 0.286 36 I C -0.084 176.120 176.117 0.146 0.000 1.007 36 I CA -0.775 60.593 61.300 0.114 0.000 1.167 36 I CB 0.632 38.677 38.000 0.076 0.000 1.320 36 I HN 0.291 nan 8.210 nan 0.000 0.458 37 Y N 5.344 125.727 120.300 0.138 0.000 2.404 37 Y HA 0.086 4.636 4.550 -0.000 0.000 0.344 37 Y C 0.153 176.197 175.900 0.240 0.000 0.995 37 Y CA -0.384 57.817 58.100 0.168 0.000 1.201 37 Y CB 0.855 39.378 38.460 0.105 0.000 1.151 37 Y HN 0.573 nan 8.280 nan 0.000 0.517 38 W N 6.872 128.264 121.300 0.153 0.000 2.507 38 W HA 0.220 4.880 4.660 -0.000 0.000 0.334 38 W C -1.140 175.339 176.519 -0.068 0.000 1.165 38 W CA -0.014 57.325 57.345 -0.010 0.000 1.460 38 W CB 0.457 29.837 29.460 -0.133 0.000 1.404 38 W HN 0.634 nan 8.180 nan 0.000 0.435 39 N N 1.610 120.182 118.700 -0.214 0.000 2.745 39 N HA 0.029 4.769 4.740 -0.000 0.000 0.256 39 N C 0.606 176.007 175.510 -0.182 0.000 1.268 39 N CA 0.085 53.113 53.050 -0.037 0.000 0.887 39 N CB 1.454 39.993 38.487 0.087 0.000 1.575 39 N HN 0.146 nan 8.380 nan 0.000 0.496 40 S N -0.486 115.181 115.700 -0.054 0.000 2.481 40 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 40 S C 1.437 175.994 174.600 -0.071 0.000 0.996 40 S CA 1.404 59.552 58.200 -0.086 0.000 0.942 40 S CB -0.363 62.831 63.200 -0.010 0.000 0.768 40 S HN 0.559 nan 8.310 nan 0.000 0.520 41 S N 1.506 117.185 115.700 -0.036 0.000 2.461 41 S HA 0.083 4.552 4.470 -0.000 0.000 0.228 41 S C 0.890 175.488 174.600 -0.002 0.000 1.005 41 S CA 0.051 58.241 58.200 -0.018 0.000 0.942 41 S CB -0.840 62.352 63.200 -0.014 0.000 0.776 41 S HN 0.450 nan 8.310 nan 0.000 0.514 42 N N 2.895 121.610 118.700 0.024 0.000 2.410 42 N HA 0.166 4.905 4.740 -0.000 0.000 0.281 42 N C 0.283 175.855 175.510 0.103 0.000 1.241 42 N CA 0.099 53.205 53.050 0.093 0.000 0.998 42 N CB -0.415 38.207 38.487 0.224 0.000 1.376 42 N HN 0.262 nan 8.380 nan 0.000 0.490 43 S N 2.230 117.947 115.700 0.028 0.000 2.523 43 S HA -0.181 4.288 4.470 -0.000 0.000 0.264 43 S C 1.484 176.070 174.600 -0.023 0.000 0.978 43 S CA 1.091 59.292 58.200 0.002 0.000 0.963 43 S CB 0.043 63.230 63.200 -0.021 0.000 0.737 43 S HN 0.604 nan 8.310 nan 0.000 0.528 44 K N -0.333 120.039 120.400 -0.047 0.000 2.284 44 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 44 K C -0.252 176.200 176.600 -0.247 0.000 1.048 44 K CA 0.158 56.342 56.287 -0.171 0.000 0.987 44 K CB 0.119 32.465 32.500 -0.257 0.000 0.800 44 K HN 0.317 nan 8.250 nan 0.000 0.486 45 F N 2.699 122.580 119.950 -0.115 0.000 2.541 45 F HA 0.112 4.639 4.527 -0.001 0.000 0.347 45 F C 0.400 176.145 175.800 -0.091 0.000 1.242 45 F CA -0.166 57.755 58.000 -0.130 0.000 1.123 45 F CB -0.253 38.619 39.000 -0.214 0.000 1.354 45 F HN -0.170 nan 8.300 nan 0.000 0.621 46 L N 5.703 126.946 121.223 0.032 0.000 2.418 46 L HA 0.239 4.578 4.340 -0.000 0.000 0.265 46 L C -1.106 175.787 176.870 0.039 0.000 1.143 46 L CA -1.761 53.090 54.840 0.018 0.000 0.809 46 L CB 0.742 42.790 42.059 -0.017 0.000 1.124 46 L HN 0.232 nan 8.230 nan 0.000 0.456 47 P HA -0.060 nan 4.420 nan 0.000 0.220 47 P C 1.127 178.445 177.300 0.030 0.000 1.152 47 P CA 1.110 64.226 63.100 0.027 0.000 0.812 47 P CB 0.339 32.048 31.700 0.016 0.000 0.792 48 G N 0.667 109.482 108.800 0.027 0.000 2.441 48 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.212 48 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.212 48 G C 1.370 176.294 174.900 0.041 0.000 1.164 48 G CA 0.366 45.483 45.100 0.030 0.000 0.811 48 G HN 0.431 nan 8.290 nan 0.000 0.535 49 Q N 0.208 120.031 119.800 0.039 0.000 2.135 49 Q HA 0.377 4.716 4.340 -0.000 0.000 0.222 49 Q C 0.914 176.944 176.000 0.050 0.000 0.808 49 Q CA 0.475 56.306 55.803 0.048 0.000 1.049 49 Q CB 0.474 29.234 28.738 0.036 0.000 1.168 49 Q HN 0.495 nan 8.270 nan 0.000 0.483 50 G N 2.316 111.153 108.800 0.063 0.000 2.598 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.269 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.269 50 G C -0.625 174.250 174.900 -0.042 0.000 1.289 50 G CA 0.007 45.162 45.100 0.093 0.000 0.926 50 G HN 0.505 nan 8.290 nan 0.000 0.567 51 L N 0.257 121.364 121.223 -0.192 0.000 2.261 51 L HA 0.611 4.950 4.340 -0.000 0.000 0.289 51 L C 0.210 176.962 176.870 -0.196 0.000 1.059 51 L CA -0.873 53.739 54.840 -0.381 0.000 0.816 51 L CB 0.821 42.350 42.059 -0.884 0.000 1.191 51 L HN 0.482 nan 8.230 nan 0.000 0.431 52 V N 5.991 125.816 119.914 -0.149 0.000 2.481 52 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 52 V C -0.236 175.752 176.094 -0.177 0.000 1.042 52 V CA -0.543 61.700 62.300 -0.095 0.000 0.928 52 V CB 1.728 33.541 31.823 -0.017 0.000 0.986 52 V HN 0.603 nan 8.190 nan 0.000 0.462 53 L N 4.634 125.784 121.223 -0.121 0.000 2.434 53 L HA 0.574 4.914 4.340 -0.000 0.000 0.260 53 L C -1.416 175.456 176.870 0.004 0.000 0.983 53 L CA -0.341 54.390 54.840 -0.182 0.000 0.820 53 L CB 2.166 44.127 42.059 -0.163 0.000 1.361 53 L HN 0.505 nan 8.230 nan 0.000 0.410 54 Y N 3.907 124.111 120.300 -0.160 0.000 2.793 54 Y HA 0.433 4.983 4.550 -0.001 0.000 0.374 54 Y C -2.128 173.627 175.900 -0.241 0.000 1.135 54 Y CA -3.389 54.608 58.100 -0.172 0.000 1.451 54 Y CB -1.131 37.256 38.460 -0.122 0.000 1.541 54 Y HN 0.371 nan 8.280 nan 0.000 0.546 55 P HA 0.068 nan 4.420 nan 0.000 0.271 55 P C -0.094 176.999 177.300 -0.345 0.000 1.233 55 P CA -0.029 62.794 63.100 -0.461 0.000 0.789 55 P CB 1.269 32.254 31.700 -1.192 0.000 0.951 56 Q N 0.454 120.094 119.800 -0.267 0.000 2.301 56 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 56 Q C 0.151 176.080 176.000 -0.119 0.000 1.035 56 Q CA -1.110 54.602 55.803 -0.152 0.000 0.856 56 Q CB 1.279 29.973 28.738 -0.074 0.000 1.337 56 Q HN 0.391 nan 8.270 nan 0.000 0.450 57 I N 1.274 121.818 120.570 -0.043 0.000 2.741 57 I HA -0.022 4.148 4.170 -0.000 0.000 0.288 57 I C 1.353 177.503 176.117 0.055 0.000 1.192 57 I CA 1.584 62.908 61.300 0.040 0.000 1.426 57 I CB -0.478 37.547 38.000 0.042 0.000 1.367 57 I HN 0.986 nan 8.210 nan 0.000 0.563 58 G N 5.039 113.906 108.800 0.111 0.000 2.195 58 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.224 58 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.224 58 G C 0.033 175.002 174.900 0.116 0.000 0.990 58 G CA -0.290 44.864 45.100 0.089 0.000 0.639 58 G HN 0.552 nan 8.290 nan 0.000 0.514 59 D N 0.892 121.405 120.400 0.189 0.000 2.398 59 D HA 0.603 5.243 4.640 -0.000 0.000 0.247 59 D C 0.732 177.210 176.300 0.297 0.000 1.227 59 D CA 0.375 54.504 54.000 0.214 0.000 0.980 59 D CB 0.692 41.571 40.800 0.130 0.000 1.106 59 D HN 0.741 nan 8.370 nan 0.000 0.493 60 K N -0.705 119.799 120.400 0.175 0.000 2.498 60 K HA 0.709 5.028 4.320 -0.000 0.000 0.254 60 K C -1.657 174.960 176.600 0.029 0.000 0.933 60 K CA -1.042 55.254 56.287 0.016 0.000 0.806 60 K CB 1.786 34.246 32.500 -0.066 0.000 1.301 60 K HN 0.234 nan 8.250 nan 0.000 0.432 61 L N 1.725 122.893 121.223 -0.092 0.000 2.438 61 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 61 L C -1.815 174.934 176.870 -0.202 0.000 0.972 61 L CA -0.201 54.603 54.840 -0.059 0.000 0.831 61 L CB 2.018 44.129 42.059 0.087 0.000 1.273 61 L HN 0.674 nan 8.230 nan 0.000 0.405 62 D N 5.231 125.541 120.400 -0.149 0.000 2.198 62 D HA 0.475 5.114 4.640 -0.000 0.000 0.245 62 D C -0.373 175.849 176.300 -0.131 0.000 1.079 62 D CA 0.369 54.258 54.000 -0.184 0.000 0.854 62 D CB 1.867 42.576 40.800 -0.151 0.000 1.148 62 D HN 0.375 nan 8.370 nan 0.000 0.456 63 I N 3.031 123.538 120.570 -0.105 0.000 2.354 63 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 63 I C -0.324 175.802 176.117 0.015 0.000 0.989 63 I CA -0.532 60.787 61.300 0.032 0.000 1.188 63 I CB 1.154 39.259 38.000 0.176 0.000 1.342 63 I HN 0.139 nan 8.210 nan 0.000 0.457 64 I N 6.294 126.845 120.570 -0.032 0.000 2.500 64 I HA 0.260 4.429 4.170 -0.000 0.000 0.286 64 I C -0.823 175.315 176.117 0.034 0.000 1.063 64 I CA -0.474 60.764 61.300 -0.104 0.000 1.062 64 I CB 1.844 39.568 38.000 -0.459 0.000 1.223 64 I HN 0.528 nan 8.210 nan 0.000 0.435 65 c N 7.781 126.446 118.600 0.107 0.000 2.325 65 c HA 0.412 4.982 4.570 -0.000 0.000 0.347 65 c C -1.812 172.386 174.090 0.179 0.000 1.263 65 c CA -1.444 54.990 56.329 0.175 0.000 1.806 65 c CB -0.078 42.533 42.510 0.169 0.000 2.405 65 c HN 0.453 nan 8.230 nan 0.000 0.537 66 P HA 0.228 nan 4.420 nan 0.000 0.274 66 P C -0.692 176.772 177.300 0.274 0.000 1.246 66 P CA -0.322 62.920 63.100 0.236 0.000 0.795 66 P CB 0.735 32.596 31.700 0.267 0.000 1.006 67 K N 0.561 121.110 120.400 0.248 0.000 2.118 67 K HA 0.363 4.683 4.320 -0.000 0.000 0.264 67 K C 0.113 176.845 176.600 0.220 0.000 1.000 67 K CA -0.870 55.572 56.287 0.259 0.000 0.929 67 K CB 0.837 33.409 32.500 0.120 0.000 1.021 67 K HN 0.156 nan 8.250 nan 0.000 0.463 77 E N 5.188 124.917 120.200 -0.785 0.000 2.227 77 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 77 E C -1.542 174.392 176.600 -1.109 0.000 1.015 77 E CA -0.716 55.243 56.400 -0.735 0.000 0.823 77 E CB 1.386 30.841 29.700 -0.407 0.000 1.081 77 E HN 0.421 nan 8.360 nan 0.000 0.396 78 Y N 2.055 122.010 120.300 -0.574 0.000 2.328 78 Y HA 0.309 4.859 4.550 -0.001 0.000 0.337 78 Y C -0.727 174.868 175.900 -0.508 0.000 1.008 78 Y CA -0.472 57.408 58.100 -0.365 0.000 1.129 78 Y CB 0.687 39.085 38.460 -0.103 0.000 1.185 78 Y HN 0.413 nan 8.280 nan 0.000 0.476 79 Y N 1.128 121.513 120.300 0.141 0.000 2.470 79 Y HA 0.452 5.002 4.550 -0.001 0.000 0.341 79 Y C -0.595 175.296 175.900 -0.015 0.000 1.021 79 Y CA -1.764 56.363 58.100 0.044 0.000 1.025 79 Y CB 2.093 40.507 38.460 -0.077 0.000 1.266 79 Y HN 0.352 nan 8.280 nan 0.000 0.448 80 K N 2.312 122.818 120.400 0.176 0.000 2.307 80 K HA 0.702 5.021 4.320 -0.000 0.000 0.263 80 K C -1.327 175.287 176.600 0.022 0.000 0.973 80 K CA -0.705 55.615 56.287 0.055 0.000 0.846 80 K CB 1.966 34.544 32.500 0.131 0.000 1.100 80 K HN 0.357 nan 8.250 nan 0.000 0.438 81 V N 4.523 124.296 119.914 -0.235 0.000 2.459 81 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 81 V C -1.070 174.929 176.094 -0.158 0.000 1.029 81 V CA -0.684 61.429 62.300 -0.312 0.000 0.874 81 V CB 0.817 32.170 31.823 -0.783 0.000 0.985 81 V HN 0.621 nan 8.190 nan 0.000 0.438 82 Y N 3.648 123.859 120.300 -0.148 0.000 2.409 82 Y HA 0.529 5.079 4.550 -0.000 0.000 0.343 82 Y C 0.308 176.218 175.900 0.018 0.000 0.973 82 Y CA -1.057 56.997 58.100 -0.078 0.000 1.064 82 Y CB 2.083 40.509 38.460 -0.057 0.000 1.207 82 Y HN 0.662 nan 8.280 nan 0.000 0.452 83 M N 5.519 125.229 119.600 0.183 0.000 2.268 83 M HA 0.403 4.883 4.480 -0.000 0.000 0.349 83 M C -0.847 175.598 176.300 0.242 0.000 1.485 83 M CA -0.085 55.364 55.300 0.249 0.000 1.094 83 M CB 0.129 32.880 32.600 0.251 0.000 1.843 83 M HN 0.556 nan 8.290 nan 0.000 0.460 84 V N 1.884 121.961 119.914 0.270 0.000 3.285 84 V HA 0.786 4.906 4.120 -0.000 0.000 0.302 84 V C -0.588 175.637 176.094 0.219 0.000 1.247 84 V CA -0.417 61.996 62.300 0.189 0.000 1.035 84 V CB 1.557 33.452 31.823 0.121 0.000 1.223 84 V HN 0.956 nan 8.190 nan 0.000 0.475 85 D N -1.151 119.305 120.400 0.094 0.000 2.549 85 D HA 0.307 4.947 4.640 -0.000 0.000 0.270 85 D C 0.981 177.078 176.300 -0.338 0.000 1.181 85 D CA -0.393 53.623 54.000 0.027 0.000 1.070 85 D CB 1.274 42.075 40.800 0.002 0.000 1.154 85 D HN 0.674 nan 8.370 nan 0.000 0.602 86 K N -0.543 119.451 120.400 -0.676 0.000 1.985 86 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 86 K C 1.156 177.437 176.600 -0.533 0.000 1.047 86 K CA 1.700 57.264 56.287 -1.205 0.000 0.932 86 K CB -0.356 31.742 32.500 -0.670 0.000 0.716 86 K HN 0.438 nan 8.250 nan 0.000 0.439 87 D N 0.775 121.010 120.400 -0.276 0.000 2.133 87 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 87 D C 2.090 178.312 176.300 -0.130 0.000 0.997 87 D CA 1.380 55.288 54.000 -0.153 0.000 0.840 87 D CB -0.224 40.519 40.800 -0.094 0.000 0.947 87 D HN 0.405 nan 8.370 nan 0.000 0.452 88 Q N 0.235 119.957 119.800 -0.129 0.000 2.084 88 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 88 Q C 2.268 178.224 176.000 -0.073 0.000 0.978 88 Q CA 1.381 57.133 55.803 -0.085 0.000 0.844 88 Q CB -0.114 28.587 28.738 -0.061 0.000 0.898 88 Q HN 0.249 nan 8.270 nan 0.000 0.426 89 A N 1.607 124.351 122.820 -0.126 0.000 1.865 89 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 89 A C 1.507 179.076 177.584 -0.026 0.000 1.191 89 A CA 1.988 53.996 52.037 -0.047 0.000 0.623 89 A CB -0.518 18.420 19.000 -0.103 0.000 0.826 89 A HN 0.276 nan 8.150 nan 0.000 0.444 90 D N -1.089 119.262 120.400 -0.081 0.000 2.347 90 D HA 0.018 4.657 4.640 -0.000 0.000 0.215 90 D C 1.761 178.047 176.300 -0.023 0.000 0.976 90 D CA 0.683 54.661 54.000 -0.036 0.000 0.884 90 D CB -0.116 40.652 40.800 -0.055 0.000 0.915 90 D HN 0.492 nan 8.370 nan 0.000 0.526 91 R N -0.809 119.672 120.500 -0.033 0.000 2.335 91 R HA 0.199 4.539 4.340 -0.000 0.000 0.210 91 R C 0.250 176.542 176.300 -0.012 0.000 0.892 91 R CA -0.008 56.079 56.100 -0.022 0.000 1.048 91 R CB 0.335 30.616 30.300 -0.032 0.000 1.067 91 R HN -0.087 nan 8.270 nan 0.000 0.524 92 c N 2.641 121.238 118.600 -0.005 0.000 3.514 92 c HA -0.121 4.449 4.570 -0.000 0.000 0.286 92 c C 0.445 174.524 174.090 -0.019 0.000 1.302 92 c CA 0.978 57.310 56.329 0.006 0.000 2.239 92 c CB -2.680 39.846 42.510 0.027 0.000 1.429 92 c HN 0.617 nan 8.230 nan 0.000 0.565 93 T N -1.313 113.215 114.554 -0.044 0.000 2.916 93 T HA 0.777 5.127 4.350 -0.000 0.000 0.298 93 T C -0.747 173.882 174.700 -0.118 0.000 1.031 93 T CA -0.784 61.274 62.100 -0.071 0.000 0.993 93 T CB 1.691 70.527 68.868 -0.054 0.000 1.045 93 T HN 0.909 nan 8.240 nan 0.000 0.454 94 I N 0.344 120.803 120.570 -0.185 0.000 2.466 94 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 94 I C -0.419 175.572 176.117 -0.210 0.000 1.026 94 I CA -1.153 59.971 61.300 -0.293 0.000 1.078 94 I CB 1.879 39.467 38.000 -0.687 0.000 1.249 94 I HN 0.298 nan 8.210 nan 0.000 0.429 95 K N 4.445 124.762 120.400 -0.138 0.000 2.098 95 K HA 0.296 4.616 4.320 -0.000 0.000 0.258 95 K C 0.731 177.295 176.600 -0.060 0.000 0.973 95 K CA -0.746 55.494 56.287 -0.079 0.000 0.898 95 K CB 2.263 34.734 32.500 -0.047 0.000 1.057 95 K HN 0.746 nan 8.250 nan 0.000 0.447 96 K N 0.856 121.234 120.400 -0.036 0.000 2.071 96 K HA -0.311 4.009 4.320 -0.000 0.000 0.217 96 K C 1.563 178.154 176.600 -0.015 0.000 1.054 96 K CA 2.190 58.468 56.287 -0.016 0.000 0.937 96 K CB -0.282 32.216 32.500 -0.005 0.000 0.719 96 K HN 0.680 nan 8.250 nan 0.000 0.454 97 E N 1.425 121.614 120.200 -0.019 0.000 2.169 97 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 97 E C -0.224 176.297 176.600 -0.132 0.000 1.016 97 E CA 0.979 57.348 56.400 -0.051 0.000 0.817 97 E CB -0.297 29.392 29.700 -0.019 0.000 0.736 97 E HN 0.563 nan 8.360 nan 0.000 0.462 98 N N 0.581 119.248 118.700 -0.055 0.000 2.447 98 N HA -0.002 4.737 4.740 -0.000 0.000 0.263 98 N C -1.038 174.514 175.510 0.068 0.000 1.226 98 N CA 0.068 53.126 53.050 0.014 0.000 0.906 98 N CB 0.823 39.358 38.487 0.081 0.000 1.060 98 N HN -0.045 nan 8.380 nan 0.000 0.468 99 T N 3.557 118.009 114.554 -0.170 0.000 2.824 99 T HA 0.375 4.724 4.350 -0.000 0.000 0.280 99 T C -2.297 172.107 174.700 -0.493 0.000 0.995 99 T CA -1.233 60.676 62.100 -0.319 0.000 1.009 99 T CB 1.682 70.264 68.868 -0.476 0.000 0.955 99 T HN 0.304 nan 8.240 nan 0.000 0.452 100 P HA 0.260 nan 4.420 nan 0.000 0.274 100 P C 0.458 177.404 177.300 -0.591 0.000 1.237 100 P CA -0.647 61.844 63.100 -1.015 0.000 0.793 100 P CB 0.531 31.689 31.700 -0.903 0.000 0.977 101 L N -0.912 119.983 121.223 -0.547 0.000 2.575 101 L HA 0.447 4.786 4.340 -0.000 0.000 0.228 101 L C 0.145 176.701 176.870 -0.523 0.000 1.075 101 L CA 0.919 55.394 54.840 -0.608 0.000 0.867 101 L CB -0.353 41.318 42.059 -0.647 0.000 1.097 101 L HN 0.104 nan 8.230 nan 0.000 0.485 102 L N 1.553 122.549 121.223 -0.379 0.000 2.439 102 L HA 0.474 4.813 4.340 -0.000 0.000 0.270 102 L C -1.109 175.641 176.870 -0.201 0.000 0.972 102 L CA -0.368 54.326 54.840 -0.244 0.000 0.836 102 L CB 1.862 43.812 42.059 -0.182 0.000 1.255 102 L HN 0.048 nan 8.230 nan 0.000 0.404 103 N N 2.619 121.248 118.700 -0.118 0.000 2.817 103 N HA 0.209 4.949 4.740 -0.000 0.000 0.234 103 N C -1.015 174.527 175.510 0.053 0.000 1.066 103 N CA -0.301 52.722 53.050 -0.046 0.000 0.926 103 N CB 0.567 39.021 38.487 -0.055 0.000 1.176 103 N HN 0.454 nan 8.380 nan 0.000 0.506 104 c N 2.907 121.572 118.600 0.107 0.000 2.145 104 c HA 0.655 5.225 4.570 -0.000 0.000 0.374 104 c C 0.928 175.246 174.090 0.379 0.000 1.035 104 c CA -0.493 55.962 56.329 0.210 0.000 1.431 104 c CB -1.510 41.102 42.510 0.171 0.000 1.789 104 c HN 0.703 nan 8.230 nan 0.000 0.483 105 A N 3.302 126.360 122.820 0.396 0.000 2.897 105 A HA 0.336 4.656 4.320 -0.000 0.000 0.230 105 A C 0.002 177.736 177.584 0.251 0.000 0.896 105 A CA -0.268 52.065 52.037 0.492 0.000 1.114 105 A CB -0.012 19.155 19.000 0.278 0.000 1.230 105 A HN 0.719 nan 8.150 nan 0.000 0.481 106 K N 0.749 121.212 120.400 0.105 0.000 2.646 106 K HA 0.279 4.599 4.320 -0.000 0.000 0.210 106 K C -2.448 173.784 176.600 -0.613 0.000 1.020 106 K CA -1.771 54.429 56.287 -0.146 0.000 1.040 106 K CB 1.966 34.455 32.500 -0.018 0.000 1.253 106 K HN -0.016 nan 8.250 nan 0.000 0.532 107 P HA -0.249 nan 4.420 nan 0.000 0.217 107 P C 0.339 177.329 177.300 -0.516 0.000 1.158 107 P CA 1.680 64.024 63.100 -1.260 0.000 0.887 107 P CB 0.154 31.522 31.700 -0.555 0.000 0.792 108 D N -2.725 117.522 120.400 -0.255 0.000 2.427 108 D HA 0.077 4.716 4.640 -0.000 0.000 0.224 108 D C 0.252 176.528 176.300 -0.039 0.000 1.157 108 D CA -0.106 53.837 54.000 -0.095 0.000 0.828 108 D CB -0.398 40.362 40.800 -0.065 0.000 0.974 108 D HN 0.144 nan 8.370 nan 0.000 0.498 109 Q N 0.602 120.383 119.800 -0.031 0.000 2.263 109 Q HA 0.164 4.504 4.340 -0.000 0.000 0.266 109 Q C -1.356 174.691 176.000 0.078 0.000 1.002 109 Q CA -0.771 55.045 55.803 0.021 0.000 0.790 109 Q CB 1.561 30.303 28.738 0.007 0.000 1.272 109 Q HN 0.059 nan 8.270 nan 0.000 0.435 110 D N 4.013 124.463 120.400 0.083 0.000 2.426 110 D HA 0.043 4.683 4.640 -0.000 0.000 0.261 110 D C -0.302 176.047 176.300 0.082 0.000 1.245 110 D CA 0.967 55.024 54.000 0.095 0.000 0.917 110 D CB 0.318 41.160 40.800 0.071 0.000 1.123 110 D HN 0.432 nan 8.370 nan 0.000 0.508 111 I N 3.631 124.264 120.570 0.105 0.000 2.312 111 I HA 0.142 4.311 4.170 -0.000 0.000 0.290 111 I C 0.343 176.502 176.117 0.070 0.000 1.008 111 I CA -0.553 60.799 61.300 0.087 0.000 1.226 111 I CB 0.639 38.705 38.000 0.110 0.000 1.371 111 I HN 0.130 nan 8.210 nan 0.000 0.468 112 K N 6.445 126.881 120.400 0.061 0.000 2.427 112 K HA 0.606 4.925 4.320 -0.000 0.000 0.252 112 K C -1.315 175.360 176.600 0.125 0.000 0.931 112 K CA -0.749 55.568 56.287 0.050 0.000 0.793 112 K CB 2.562 35.061 32.500 -0.000 0.000 1.211 112 K HN 0.295 nan 8.250 nan 0.000 0.426 113 F N 1.174 121.096 119.950 -0.047 0.000 2.529 113 F HA 0.451 4.978 4.527 -0.001 0.000 0.320 113 F C -1.372 174.398 175.800 -0.050 0.000 1.118 113 F CA -0.526 57.446 58.000 -0.047 0.000 0.915 113 F CB 2.421 41.389 39.000 -0.053 0.000 1.161 113 F HN 0.576 nan 8.300 nan 0.000 0.445 114 T N 7.690 121.886 114.554 -0.597 0.000 2.770 114 T HA 0.547 4.896 4.350 -0.000 0.000 0.283 114 T C -0.129 174.057 174.700 -0.856 0.000 0.988 114 T CA -0.329 61.384 62.100 -0.644 0.000 0.957 114 T CB 0.559 69.275 68.868 -0.253 0.000 0.930 114 T HN 0.435 nan 8.240 nan 0.000 0.443 115 I N 3.609 123.643 120.570 -0.893 0.000 2.321 115 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 115 I C 0.297 175.992 176.117 -0.703 0.000 0.998 115 I CA -0.731 60.125 61.300 -0.740 0.000 1.227 115 I CB 1.342 38.830 38.000 -0.853 0.000 1.368 115 I HN 0.336 nan 8.210 nan 0.000 0.466 116 K N 6.696 126.820 120.400 -0.461 0.000 2.206 116 K HA 0.429 4.748 4.320 -0.000 0.000 0.264 116 K C -1.162 175.232 176.600 -0.343 0.000 0.967 116 K CA -0.541 55.522 56.287 -0.373 0.000 0.844 116 K CB 0.871 33.303 32.500 -0.115 0.000 1.099 116 K HN 0.282 nan 8.250 nan 0.000 0.441 117 F N 4.985 124.946 119.950 0.019 0.000 2.464 117 F HA 0.179 4.706 4.527 -0.000 0.000 0.353 117 F C 0.343 176.183 175.800 0.068 0.000 1.191 117 F CA 0.070 58.108 58.000 0.063 0.000 1.147 117 F CB 0.306 39.243 39.000 -0.104 0.000 1.294 117 F HN 0.576 nan 8.300 nan 0.000 0.583 118 Q N 0.057 119.973 119.800 0.193 0.000 2.869 118 Q HA 0.337 4.676 4.340 -0.000 0.000 0.322 118 Q C -0.091 175.893 176.000 -0.027 0.000 0.832 118 Q CA -0.968 54.863 55.803 0.047 0.000 0.791 118 Q CB 1.007 29.738 28.738 -0.011 0.000 1.412 118 Q HN 0.286 nan 8.270 nan 0.000 0.483 119 E N -0.140 119.948 120.200 -0.187 0.000 2.230 119 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 119 E C -0.399 176.149 176.600 -0.086 0.000 0.987 119 E CA 0.610 56.882 56.400 -0.213 0.000 0.841 119 E CB 0.169 29.652 29.700 -0.361 0.000 0.783 119 E HN 0.290 nan 8.360 nan 0.000 0.481 120 F N 2.099 122.052 119.950 0.005 0.000 2.404 120 F HA 0.235 4.762 4.527 -0.000 0.000 0.358 120 F C 0.473 176.270 175.800 -0.005 0.000 1.120 120 F CA -1.356 56.643 58.000 -0.002 0.000 1.144 120 F CB 1.058 40.061 39.000 0.004 0.000 1.133 120 F HN -0.249 nan 8.300 nan 0.000 0.495 121 S N 2.829 118.640 115.700 0.184 0.000 2.541 121 S HA 0.553 5.023 4.470 -0.000 0.000 0.280 121 S C -2.158 172.487 174.600 0.074 0.000 1.112 121 S CA -1.343 56.918 58.200 0.102 0.000 0.925 121 S CB 2.060 65.296 63.200 0.059 0.000 1.067 121 S HN 0.279 nan 8.310 nan 0.000 0.479 122 P HA -0.082 nan 4.420 nan 0.000 0.223 122 P C 0.170 177.499 177.300 0.048 0.000 1.144 122 P CA 0.597 63.724 63.100 0.044 0.000 0.783 122 P CB -0.271 31.456 31.700 0.045 0.000 0.771 123 N N 1.364 120.100 118.700 0.059 0.000 2.411 123 N HA -0.073 4.667 4.740 -0.000 0.000 0.265 123 N C 0.209 175.776 175.510 0.094 0.000 1.266 123 N CA 0.011 53.103 53.050 0.070 0.000 0.889 123 N CB 0.357 38.876 38.487 0.052 0.000 1.069 123 N HN -0.080 nan 8.380 nan 0.000 0.476 124 L N 3.761 125.068 121.223 0.141 0.000 2.728 124 L HA 0.155 4.495 4.340 -0.000 0.000 0.235 124 L C -0.085 176.807 176.870 0.037 0.000 1.197 124 L CA 0.101 54.989 54.840 0.081 0.000 0.992 124 L CB -0.967 41.123 42.059 0.051 0.000 1.263 124 L HN 0.716 nan 8.230 nan 0.000 0.484 125 W N -0.651 120.635 121.300 -0.024 0.000 2.818 125 W HA 0.333 4.993 4.660 -0.001 0.000 0.403 125 W C 1.528 178.038 176.519 -0.015 0.000 0.991 125 W CA 0.259 57.593 57.345 -0.018 0.000 1.925 125 W CB 0.611 30.058 29.460 -0.021 0.000 1.166 125 W HN 0.350 nan 8.180 nan 0.000 0.605 126 G N 1.489 110.354 108.800 0.109 0.000 2.198 126 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.260 126 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.260 126 G C -0.204 174.732 174.900 0.060 0.000 1.025 126 G CA -0.058 45.079 45.100 0.062 0.000 0.769 126 G HN 0.176 nan 8.290 nan 0.000 0.507 127 L N 0.897 122.148 121.223 0.046 0.000 2.257 127 L HA 0.616 4.956 4.340 -0.000 0.000 0.290 127 L C 0.706 177.426 176.870 -0.250 0.000 1.044 127 L CA -0.489 54.314 54.840 -0.062 0.000 0.810 127 L CB 0.964 43.001 42.059 -0.037 0.000 1.193 127 L HN 0.522 nan 8.230 nan 0.000 0.425 128 E N 2.916 122.904 120.200 -0.353 0.000 2.447 128 E HA 0.555 4.904 4.350 -0.000 0.000 0.258 128 E C -1.541 174.563 176.600 -0.827 0.000 0.916 128 E CA -0.706 55.397 56.400 -0.495 0.000 0.846 128 E CB 1.924 31.524 29.700 -0.167 0.000 1.517 128 E HN 0.165 nan 8.360 nan 0.000 0.418 129 F N -0.204 119.694 119.950 -0.087 0.000 2.565 129 F HA 0.455 4.981 4.527 -0.001 0.000 0.313 129 F C -0.087 175.714 175.800 0.001 0.000 1.091 129 F CA -0.615 57.257 58.000 -0.212 0.000 0.915 129 F CB 2.345 41.216 39.000 -0.216 0.000 1.208 129 F HN 0.289 nan 8.300 nan 0.000 0.453 130 Q N 1.809 121.825 119.800 0.360 0.000 2.345 130 Q HA 0.362 4.702 4.340 -0.000 0.000 0.275 130 Q C -1.092 175.070 176.000 0.269 0.000 1.063 130 Q CA -1.285 54.685 55.803 0.277 0.000 0.819 130 Q CB 3.576 32.463 28.738 0.248 0.000 1.356 130 Q HN 0.581 nan 8.270 nan 0.000 0.418 131 K N 1.606 122.091 120.400 0.142 0.000 2.508 131 K HA -0.035 4.284 4.320 -0.000 0.000 0.273 131 K C 0.065 176.718 176.600 0.089 0.000 0.964 131 K CA 0.031 56.370 56.287 0.086 0.000 0.948 131 K CB 0.102 32.625 32.500 0.038 0.000 0.917 131 K HN 0.610 nan 8.250 nan 0.000 0.512 132 N N 1.161 119.884 118.700 0.039 0.000 2.714 132 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 132 N C -1.078 174.442 175.510 0.016 0.000 1.014 132 N CA 1.308 54.362 53.050 0.007 0.000 0.735 132 N CB -0.824 37.661 38.487 -0.002 0.000 0.924 132 N HN 0.517 nan 8.380 nan 0.000 0.540 133 K N -0.022 120.409 120.400 0.052 0.000 2.477 133 K HA 0.388 4.708 4.320 -0.000 0.000 0.255 133 K C -1.137 175.372 176.600 -0.152 0.000 0.952 133 K CA -0.794 55.448 56.287 -0.076 0.000 0.826 133 K CB 1.775 34.227 32.500 -0.080 0.000 1.331 133 K HN -0.093 nan 8.250 nan 0.000 0.437 134 D N 1.431 121.598 120.400 -0.388 0.000 2.256 134 D HA 0.358 4.998 4.640 -0.000 0.000 0.246 134 D C -1.043 174.890 176.300 -0.612 0.000 1.042 134 D CA -0.139 53.640 54.000 -0.370 0.000 0.841 134 D CB 1.261 41.874 40.800 -0.312 0.000 1.223 134 D HN 0.329 nan 8.370 nan 0.000 0.470 135 Y N 0.432 120.579 120.300 -0.256 0.000 2.421 135 Y HA 0.369 4.918 4.550 -0.000 0.000 0.339 135 Y C -0.785 175.009 175.900 -0.176 0.000 0.996 135 Y CA -1.160 56.925 58.100 -0.025 0.000 1.046 135 Y CB 1.566 40.202 38.460 0.292 0.000 1.226 135 Y HN 0.215 nan 8.280 nan 0.000 0.445 136 Y N 3.612 124.091 120.300 0.297 0.000 2.328 136 Y HA 0.607 5.157 4.550 -0.001 0.000 0.336 136 Y C -0.327 175.724 175.900 0.251 0.000 0.960 136 Y CA -0.974 57.262 58.100 0.227 0.000 1.134 136 Y CB 1.268 39.825 38.460 0.160 0.000 1.166 136 Y HN 0.349 nan 8.280 nan 0.000 0.464 137 I N 6.232 127.034 120.570 0.387 0.000 2.406 137 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 137 I C -0.175 176.190 176.117 0.414 0.000 0.999 137 I CA -0.723 60.793 61.300 0.361 0.000 1.124 137 I CB 1.482 39.691 38.000 0.349 0.000 1.289 137 I HN 0.683 nan 8.210 nan 0.000 0.441 138 I N 2.119 122.896 120.570 0.344 0.000 3.354 138 I HA 0.717 4.887 4.170 -0.000 0.000 0.316 138 I C -1.152 175.123 176.117 0.263 0.000 1.182 138 I CA -0.584 60.964 61.300 0.413 0.000 0.942 138 I CB 2.428 40.594 38.000 0.278 0.000 1.299 138 I HN 0.493 nan 8.210 nan 0.000 0.473 139 S N -0.394 115.514 115.700 0.346 0.000 2.564 139 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 139 S C 0.224 174.943 174.600 0.198 0.000 1.124 139 S CA 0.133 58.463 58.200 0.216 0.000 0.869 139 S CB 1.769 65.086 63.200 0.194 0.000 1.105 139 S HN 0.882 nan 8.310 nan 0.000 0.472 140 T N 0.055 114.670 114.554 0.102 0.000 3.086 140 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 140 T C 0.469 175.236 174.700 0.112 0.000 1.074 140 T CA -0.211 61.934 62.100 0.075 0.000 0.988 140 T CB -0.310 68.551 68.868 -0.011 0.000 0.988 140 T HN 0.403 nan 8.240 nan 0.000 0.530 141 S N 3.893 119.705 115.700 0.188 0.000 2.558 141 S HA 0.049 4.519 4.470 -0.000 0.000 0.291 141 S C 1.393 176.101 174.600 0.181 0.000 1.306 141 S CA -0.268 58.052 58.200 0.199 0.000 1.056 141 S CB 0.386 63.778 63.200 0.320 0.000 0.836 141 S HN 0.706 nan 8.310 nan 0.000 0.504 142 N N 1.475 120.234 118.700 0.099 0.000 2.353 142 N HA 0.033 4.773 4.740 -0.000 0.000 0.185 142 N C 1.149 176.678 175.510 0.031 0.000 1.098 142 N CA 0.923 54.015 53.050 0.071 0.000 0.872 142 N CB 0.050 38.562 38.487 0.040 0.000 0.970 142 N HN 0.911 nan 8.380 nan 0.000 0.467 143 G N 0.361 109.136 108.800 -0.042 0.000 2.308 143 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.221 143 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.221 143 G C 0.194 175.035 174.900 -0.098 0.000 1.032 143 G CA 0.396 45.337 45.100 -0.266 0.000 0.623 143 G HN 0.817 nan 8.290 nan 0.000 0.506 144 S N 0.473 116.181 115.700 0.013 0.000 2.596 144 S HA 0.544 5.014 4.470 -0.000 0.000 0.260 144 S C 1.348 176.000 174.600 0.086 0.000 1.336 144 S CA 0.297 58.553 58.200 0.093 0.000 0.993 144 S CB 1.456 64.678 63.200 0.038 0.000 0.923 144 S HN 0.989 nan 8.310 nan 0.000 0.567 145 L N 0.399 121.592 121.223 -0.049 0.000 2.376 145 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 145 L C 2.088 178.838 176.870 -0.200 0.000 1.133 145 L CA 1.570 56.144 54.840 -0.443 0.000 0.816 145 L CB -0.902 40.725 42.059 -0.721 0.000 0.933 145 L HN 0.768 nan 8.230 nan 0.000 0.449 146 E N -0.960 119.185 120.200 -0.092 0.000 2.112 146 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 146 E C 1.901 178.481 176.600 -0.033 0.000 0.979 146 E CA 1.039 57.406 56.400 -0.055 0.000 0.814 146 E CB -0.322 29.360 29.700 -0.029 0.000 0.762 146 E HN 0.390 nan 8.360 nan 0.000 0.460 147 G N 0.027 108.817 108.800 -0.017 0.000 3.393 147 G HA2 0.005 3.964 3.960 -0.000 0.000 0.255 147 G HA3 0.005 3.964 3.960 -0.000 0.000 0.255 147 G C 1.116 176.026 174.900 0.017 0.000 1.097 147 G CA -0.240 44.862 45.100 0.003 0.000 0.780 147 G HN 0.105 nan 8.290 nan 0.000 0.540 148 L N 0.742 121.969 121.223 0.006 0.000 2.010 148 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 148 L C 1.132 178.038 176.870 0.060 0.000 1.077 148 L CA 1.984 56.846 54.840 0.036 0.000 0.773 148 L CB -0.260 41.802 42.059 0.004 0.000 0.892 148 L HN 0.079 nan 8.230 nan 0.000 0.436 149 D N -0.521 119.901 120.400 0.036 0.000 2.358 149 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 149 D C -0.144 176.168 176.300 0.021 0.000 1.123 149 D CA -0.135 53.890 54.000 0.042 0.000 0.833 149 D CB -0.371 40.446 40.800 0.028 0.000 0.946 149 D HN 0.363 nan 8.370 nan 0.000 0.505 150 N N 1.253 119.966 118.700 0.021 0.000 2.434 150 N HA -0.034 4.706 4.740 -0.000 0.000 0.268 150 N C 1.057 176.561 175.510 -0.010 0.000 1.256 150 N CA 0.317 53.371 53.050 0.008 0.000 0.914 150 N CB 0.621 39.119 38.487 0.019 0.000 1.088 150 N HN -0.003 nan 8.380 nan 0.000 0.478 151 Q N 0.946 120.726 119.800 -0.032 0.000 2.320 151 Q HA 0.135 4.475 4.340 -0.000 0.000 0.201 151 Q C -0.354 175.606 176.000 -0.068 0.000 0.910 151 Q CA 0.547 56.304 55.803 -0.076 0.000 0.946 151 Q CB 0.475 29.166 28.738 -0.079 0.000 1.062 151 Q HN 0.538 nan 8.270 nan 0.000 0.503 152 E N -0.939 119.240 120.200 -0.034 0.000 2.354 152 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 152 E C -0.039 176.560 176.600 -0.002 0.000 0.938 152 E CA 0.367 56.753 56.400 -0.023 0.000 0.777 152 E CB 1.772 31.459 29.700 -0.021 0.000 1.222 152 E HN 0.180 nan 8.360 nan 0.000 0.423 153 G N 2.830 111.633 108.800 0.005 0.000 2.650 153 G HA2 0.013 3.973 3.960 -0.000 0.000 0.264 153 G HA3 0.013 3.973 3.960 -0.000 0.000 0.264 153 G C 0.672 175.594 174.900 0.037 0.000 1.263 153 G CA 0.583 45.695 45.100 0.019 0.000 0.960 153 G HN 1.642 nan 8.290 nan 0.000 0.548 154 G N -2.086 106.742 108.800 0.047 0.000 2.598 154 G HA2 0.139 4.098 3.960 -0.000 0.000 0.244 154 G HA3 0.139 4.098 3.960 -0.000 0.000 0.244 154 G C 1.482 176.432 174.900 0.083 0.000 1.302 154 G CA 2.429 47.576 45.100 0.078 0.000 0.903 154 G HN 2.467 nan 8.290 nan 0.000 0.575 155 V N -2.086 117.904 119.914 0.125 0.000 3.623 155 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 155 V C 2.449 178.567 176.094 0.040 0.000 1.248 155 V CA 2.041 64.393 62.300 0.087 0.000 1.156 155 V CB -0.629 31.281 31.823 0.145 0.000 0.870 155 V HN 1.608 nan 8.190 nan 0.000 0.453 156 c N 0.295 118.946 118.600 0.084 0.000 2.457 156 c HA -0.029 4.541 4.570 -0.000 0.000 0.278 156 c C 2.420 176.543 174.090 0.055 0.000 1.309 156 c CA 1.621 57.999 56.329 0.082 0.000 1.735 156 c CB -0.698 41.883 42.510 0.119 0.000 1.992 156 c HN 0.751 nan 8.230 nan 0.000 0.493 157 Q N -0.618 119.209 119.800 0.046 0.000 2.198 157 Q HA 0.093 4.433 4.340 -0.000 0.000 0.209 157 Q C 1.230 177.245 176.000 0.026 0.000 0.848 157 Q CA 1.076 56.900 55.803 0.035 0.000 0.974 157 Q CB 0.252 29.008 28.738 0.030 0.000 1.115 157 Q HN 0.908 nan 8.270 nan 0.000 0.494 158 T N -4.484 110.083 114.554 0.022 0.000 3.491 158 T HA 0.261 4.611 4.350 -0.000 0.000 0.284 158 T C 0.600 175.303 174.700 0.006 0.000 0.905 158 T CA -0.471 61.638 62.100 0.016 0.000 1.017 158 T CB 0.281 69.160 68.868 0.019 0.000 1.202 158 T HN -0.038 nan 8.240 nan 0.000 0.518 159 R N 0.695 121.192 120.500 -0.005 0.000 2.596 159 R HA 0.770 5.110 4.340 -0.000 0.000 0.267 159 R C -0.070 176.213 176.300 -0.029 0.000 1.026 159 R CA 0.004 56.084 56.100 -0.032 0.000 1.087 159 R CB 1.140 31.392 30.300 -0.080 0.000 1.132 159 R HN 0.358 nan 8.270 nan 0.000 0.531 160 A N 3.590 126.399 122.820 -0.019 0.000 3.105 160 A HA 0.182 4.502 4.320 -0.000 0.000 0.272 160 A C 0.180 177.771 177.584 0.012 0.000 1.466 160 A CA -0.206 51.848 52.037 0.029 0.000 1.101 160 A CB -0.178 18.864 19.000 0.070 0.000 1.065 160 A HN 0.582 nan 8.150 nan 0.000 0.643 161 M N 2.544 122.014 119.600 -0.218 0.000 2.922 161 M HA 0.086 4.565 4.480 -0.000 0.000 0.294 161 M C -0.132 176.085 176.300 -0.138 0.000 1.556 161 M CA 0.882 55.778 55.300 -0.672 0.000 1.568 161 M CB -0.707 31.423 32.600 -0.785 0.000 1.462 161 M HN 0.573 nan 8.290 nan 0.000 0.489 162 K N 3.535 124.074 120.400 0.231 0.000 2.592 162 K HA 0.418 4.738 4.320 -0.000 0.000 0.265 162 K C -1.525 175.330 176.600 0.424 0.000 1.006 162 K CA -0.627 55.902 56.287 0.403 0.000 0.907 162 K CB 1.051 33.719 32.500 0.281 0.000 1.309 162 K HN 0.431 nan 8.250 nan 0.000 0.452 163 I N 3.478 124.312 120.570 0.441 0.000 2.395 163 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 163 I C -0.298 175.920 176.117 0.168 0.000 1.023 163 I CA -1.178 60.255 61.300 0.222 0.000 1.350 163 I CB 1.096 39.236 38.000 0.234 0.000 1.409 163 I HN 0.515 nan 8.210 nan 0.000 0.507 164 L N 8.275 129.538 121.223 0.066 0.000 2.265 164 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 164 L C -0.456 176.394 176.870 -0.033 0.000 1.033 164 L CA -0.132 54.704 54.840 -0.006 0.000 0.814 164 L CB 0.945 43.003 42.059 -0.002 0.000 1.203 164 L HN 0.534 nan 8.230 nan 0.000 0.423 165 M N 5.921 125.491 119.600 -0.050 0.000 2.111 165 M HA 0.309 4.789 4.480 -0.000 0.000 0.351 165 M C -0.141 176.131 176.300 -0.047 0.000 1.214 165 M CA -0.252 55.014 55.300 -0.057 0.000 1.120 165 M CB 0.493 33.053 32.600 -0.068 0.000 1.443 165 M HN 0.392 nan 8.290 nan 0.000 0.429 166 K N 3.489 123.884 120.400 -0.009 0.000 2.171 166 K HA 0.261 4.581 4.320 -0.000 0.000 0.274 166 K C -0.528 176.028 176.600 -0.073 0.000 1.110 166 K CA -0.182 56.087 56.287 -0.030 0.000 0.952 166 K CB 0.303 32.790 32.500 -0.022 0.000 1.309 166 K HN 0.415 nan 8.250 nan 0.000 0.414 167 V N 1.904 121.794 119.914 -0.040 0.000 2.775 167 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 167 V C 1.018 177.075 176.094 -0.062 0.000 1.062 167 V CA 0.732 62.985 62.300 -0.079 0.000 1.063 167 V CB 0.893 32.748 31.823 0.054 0.000 0.994 167 V HN 1.059 nan 8.190 nan 0.000 0.483 168 G N 0.000 108.745 108.800 -0.091 0.000 5.446 168 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 168 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925