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 2vbs_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKLMIIEGEV VSGLGEGRYF LSLPPYKEIF KKILGFEPYE GTLNLKLDRE DATA SEQUENCE FDINKFKYIE TEDFEFNGKR FFGVKVLPIK ILIGNKKIDG AIVVPKKTYH DATA SEQUENCE SSEIIEIIAP MKLREQFNLK DGDVIKILIK GD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.114 176.094 0.033 0.000 1.182 2 V CA 0.000 62.317 62.300 0.029 0.000 1.235 2 V CB 0.000 31.839 31.823 0.027 0.000 1.184 3 K N 4.460 124.883 120.400 0.038 0.000 2.262 3 K HA 0.481 4.801 4.320 -0.001 0.000 0.288 3 K C -0.199 176.440 176.600 0.066 0.000 1.090 3 K CA -0.296 56.018 56.287 0.044 0.000 0.918 3 K CB 0.959 33.481 32.500 0.037 0.000 1.139 3 K HN 0.384 nan 8.250 nan 0.000 0.462 4 L N 2.365 123.625 121.223 0.060 0.000 2.469 4 L HA 0.433 4.773 4.340 -0.001 0.000 0.253 4 L C 0.323 177.246 176.870 0.089 0.000 1.143 4 L CA -0.252 54.630 54.840 0.071 0.000 0.804 4 L CB 0.759 42.847 42.059 0.049 0.000 1.214 4 L HN 0.611 nan 8.230 nan 0.000 0.476 5 M N 2.244 121.900 119.600 0.094 0.000 2.284 5 M HA 0.277 4.757 4.480 -0.001 0.000 0.229 5 M C -1.393 174.949 176.300 0.068 0.000 0.984 5 M CA -0.475 54.891 55.300 0.110 0.000 1.016 5 M CB 1.845 34.566 32.600 0.203 0.000 2.379 5 M HN 0.225 nan 8.290 nan 0.000 0.459 6 I N 4.083 124.681 120.570 0.045 0.000 2.365 6 I HA 0.476 4.645 4.170 -0.001 0.000 0.291 6 I C -0.193 175.935 176.117 0.018 0.000 1.004 6 I CA -0.181 61.130 61.300 0.018 0.000 1.311 6 I CB 1.020 39.025 38.000 0.008 0.000 1.401 6 I HN 0.441 nan 8.210 nan 0.000 0.491 7 I N 5.741 126.306 120.570 -0.009 0.000 2.647 7 I HA 0.385 4.555 4.170 -0.001 0.000 0.295 7 I C -0.553 175.538 176.117 -0.044 0.000 1.078 7 I CA -0.566 60.725 61.300 -0.016 0.000 1.048 7 I CB 2.052 40.036 38.000 -0.026 0.000 1.239 7 I HN 0.617 nan 8.210 nan 0.000 0.421 8 E N 3.454 123.633 120.200 -0.035 0.000 2.179 8 E HA 0.713 5.062 4.350 -0.001 0.000 0.275 8 E C -0.677 175.891 176.600 -0.053 0.000 0.945 8 E CA -0.634 55.740 56.400 -0.043 0.000 0.792 8 E CB 2.073 31.758 29.700 -0.026 0.000 1.125 8 E HN 0.821 nan 8.360 nan 0.000 0.397 9 G N 2.468 111.228 108.800 -0.067 0.000 2.696 9 G HA2 0.224 4.184 3.960 -0.001 0.000 0.295 9 G HA3 0.224 4.184 3.960 -0.001 0.000 0.295 9 G C -1.489 173.371 174.900 -0.066 0.000 1.398 9 G CA -0.591 44.465 45.100 -0.074 0.000 0.920 9 G HN 0.506 nan 8.290 nan 0.000 0.492 10 E N 1.523 121.688 120.200 -0.058 0.000 2.109 10 E HA 0.389 4.739 4.350 -0.001 0.000 0.278 10 E C 0.043 176.610 176.600 -0.055 0.000 0.954 10 E CA -0.564 55.807 56.400 -0.049 0.000 0.779 10 E CB 1.338 31.016 29.700 -0.035 0.000 1.093 10 E HN 0.225 nan 8.360 nan 0.000 0.401 11 V N 5.483 125.364 119.914 -0.055 0.000 2.583 11 V HA -0.048 4.072 4.120 -0.001 0.000 0.302 11 V C 0.602 176.671 176.094 -0.042 0.000 1.033 11 V CA 0.483 62.751 62.300 -0.053 0.000 1.194 11 V CB -0.191 31.604 31.823 -0.046 0.000 0.879 11 V HN 0.503 nan 8.190 nan 0.000 0.482 12 V N 2.461 122.348 119.914 -0.045 0.000 3.158 12 V HA 0.829 4.948 4.120 -0.001 0.000 0.311 12 V C -0.245 175.833 176.094 -0.026 0.000 1.181 12 V CA -0.734 61.547 62.300 -0.032 0.000 1.054 12 V CB 2.488 34.290 31.823 -0.036 0.000 1.085 12 V HN 0.631 nan 8.190 nan 0.000 0.446 13 S N 0.414 116.106 115.700 -0.012 0.000 2.475 13 S HA 0.858 5.327 4.470 -0.001 0.000 0.298 13 S C 0.209 174.815 174.600 0.009 0.000 1.119 13 S CA 0.097 58.296 58.200 -0.001 0.000 1.085 13 S CB 1.264 64.468 63.200 0.006 0.000 1.028 13 S HN 1.435 nan 8.310 nan 0.000 0.489 14 G N 1.139 109.950 108.800 0.019 0.000 2.820 14 G HA2 0.676 4.635 3.960 -0.001 0.000 0.291 14 G HA3 0.676 4.635 3.960 -0.001 0.000 0.291 14 G C -0.556 174.371 174.900 0.044 0.000 1.323 14 G CA -1.129 44.002 45.100 0.052 0.000 1.055 14 G HN 0.698 nan 8.290 nan 0.000 0.520 15 L N -0.738 120.516 121.223 0.052 0.000 2.397 15 L HA 0.705 5.044 4.340 -0.001 0.000 0.271 15 L C 0.596 177.463 176.870 -0.005 0.000 1.148 15 L CA -0.415 54.433 54.840 0.013 0.000 0.825 15 L CB 1.004 43.057 42.059 -0.011 0.000 1.117 15 L HN 0.664 nan 8.230 nan 0.000 0.456 16 G N 0.993 109.776 108.800 -0.029 0.000 4.775 16 G HA2 0.053 4.013 3.960 -0.001 0.000 0.222 16 G HA3 0.053 4.013 3.960 -0.001 0.000 0.222 16 G C 0.328 175.183 174.900 -0.075 0.000 0.974 16 G CA -0.355 44.710 45.100 -0.057 0.000 0.614 16 G HN 0.835 nan 8.290 nan 0.000 0.427 17 E N 1.072 121.226 120.200 -0.076 0.000 2.455 17 E HA 0.095 4.445 4.350 -0.001 0.000 0.202 17 E C 1.262 177.807 176.600 -0.092 0.000 1.045 17 E CA 0.804 57.168 56.400 -0.061 0.000 0.872 17 E CB -0.118 29.559 29.700 -0.038 0.000 0.792 17 E HN 1.092 nan 8.360 nan 0.000 0.542 18 G N 1.264 109.969 108.800 -0.158 0.000 3.316 18 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.445 18 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.445 18 G C -0.690 174.058 174.900 -0.252 0.000 1.002 18 G CA 0.170 45.141 45.100 -0.215 0.000 0.818 18 G HN 0.202 nan 8.290 nan 0.000 0.404 19 R N 1.399 121.620 120.500 -0.466 0.000 2.562 19 R HA 0.569 4.909 4.340 -0.001 0.000 0.298 19 R C 1.798 177.697 176.300 -0.667 0.000 0.961 19 R CA -0.618 55.147 56.100 -0.558 0.000 0.881 19 R CB 0.551 30.294 30.300 -0.929 0.000 1.159 19 R HN 0.806 nan 8.270 nan 0.000 0.450 20 Y N 2.225 122.351 120.300 -0.290 0.000 2.144 20 Y HA -0.378 4.172 4.550 0.000 0.000 0.277 20 Y C 1.078 176.732 175.900 -0.410 0.000 1.229 20 Y CA 1.696 59.651 58.100 -0.240 0.000 1.144 20 Y CB -0.943 37.520 38.460 0.005 0.000 0.953 20 Y HN 0.644 nan 8.280 nan 0.000 0.515 21 F N -1.771 117.495 119.950 -1.140 0.000 2.811 21 F HA 0.315 4.841 4.527 -0.002 0.000 0.301 21 F C 0.915 176.432 175.800 -0.472 0.000 1.151 21 F CA -0.124 57.047 58.000 -1.381 0.000 1.412 21 F CB -0.366 37.701 39.000 -1.555 0.000 1.113 21 F HN 0.052 nan 8.300 nan 0.000 0.579 22 L N -0.335 120.508 121.223 -0.634 0.000 2.638 22 L HA 0.249 4.589 4.340 -0.001 0.000 0.232 22 L C 1.676 178.423 176.870 -0.205 0.000 1.099 22 L CA 0.463 55.120 54.840 -0.305 0.000 0.883 22 L CB -0.683 41.083 42.059 -0.488 0.000 1.136 22 L HN 0.194 nan 8.230 nan 0.000 0.492 23 S N -1.303 114.252 115.700 -0.241 0.000 2.527 23 S HA 0.325 4.794 4.470 -0.001 0.000 0.227 23 S C 0.747 175.248 174.600 -0.163 0.000 1.059 23 S CA -0.220 57.869 58.200 -0.186 0.000 0.919 23 S CB 0.683 63.767 63.200 -0.193 0.000 0.805 23 S HN 0.087 nan 8.310 nan 0.000 0.500 24 L N 2.902 124.016 121.223 -0.181 0.000 2.334 24 L HA 0.317 4.656 4.340 -0.001 0.000 0.277 24 L C -1.648 175.029 176.870 -0.322 0.000 1.075 24 L CA -2.312 52.305 54.840 -0.371 0.000 0.804 24 L CB 0.621 42.317 42.059 -0.605 0.000 1.174 24 L HN -0.073 nan 8.230 nan 0.000 0.438 25 P HA -0.110 nan 4.420 nan 0.000 0.216 25 P C -1.495 175.584 177.300 -0.369 0.000 1.153 25 P CA 1.483 64.409 63.100 -0.290 0.000 0.858 25 P CB -0.906 30.667 31.700 -0.211 0.000 0.789 26 P HA -0.169 nan 4.420 nan 0.000 0.216 26 P C 1.518 178.340 177.300 -0.797 0.000 1.150 26 P CA 1.430 63.954 63.100 -0.959 0.000 0.837 26 P CB -0.610 29.977 31.700 -1.855 0.000 0.786 27 Y N 0.249 120.282 120.300 -0.445 0.000 2.184 27 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 27 Y C 2.341 178.067 175.900 -0.290 0.000 1.129 27 Y CA 1.233 59.134 58.100 -0.332 0.000 1.144 27 Y CB -0.906 37.502 38.460 -0.088 0.000 0.995 27 Y HN -0.202 nan 8.280 nan 0.000 0.513 28 K N 0.310 120.748 120.400 0.063 0.000 2.000 28 K HA -0.275 4.044 4.320 -0.001 0.000 0.218 28 K C 1.992 178.603 176.600 0.019 0.000 1.053 28 K CA 1.974 58.325 56.287 0.106 0.000 0.946 28 K CB -0.658 31.855 32.500 0.021 0.000 0.723 28 K HN 0.235 nan 8.250 nan 0.000 0.446 29 E N 0.812 120.958 120.200 -0.091 0.000 2.118 29 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 29 E C 1.925 178.466 176.600 -0.097 0.000 0.992 29 E CA 0.770 57.116 56.400 -0.091 0.000 0.804 29 E CB -0.215 29.407 29.700 -0.130 0.000 0.741 29 E HN 0.333 nan 8.360 nan 0.000 0.458 30 I N -0.703 119.759 120.570 -0.181 0.000 2.353 30 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 30 I C 1.271 177.297 176.117 -0.153 0.000 1.119 30 I CA 0.701 61.899 61.300 -0.170 0.000 1.417 30 I CB 0.009 37.908 38.000 -0.169 0.000 1.078 30 I HN 0.059 nan 8.210 nan 0.000 0.421 31 F N 1.483 121.418 119.950 -0.026 0.000 2.171 31 F HA -0.190 4.337 4.527 0.000 0.000 0.300 31 F C 2.402 178.063 175.800 -0.231 0.000 1.090 31 F CA 1.261 59.173 58.000 -0.146 0.000 1.293 31 F CB -0.923 37.970 39.000 -0.178 0.000 1.013 31 F HN -0.061 nan 8.300 nan 0.000 0.486 32 K N 0.490 120.911 120.400 0.035 0.000 2.020 32 K HA -0.269 4.050 4.320 -0.001 0.000 0.212 32 K C 2.143 178.736 176.600 -0.011 0.000 1.050 32 K CA 1.919 58.204 56.287 -0.003 0.000 0.929 32 K CB -0.383 32.130 32.500 0.021 0.000 0.714 32 K HN 0.198 nan 8.250 nan 0.000 0.443 33 K N 0.846 121.239 120.400 -0.013 0.000 1.987 33 K HA -0.196 4.123 4.320 -0.001 0.000 0.216 33 K C 2.055 178.655 176.600 -0.001 0.000 1.051 33 K CA 1.668 57.951 56.287 -0.006 0.000 0.942 33 K CB -0.052 32.441 32.500 -0.013 0.000 0.722 33 K HN -0.017 nan 8.250 nan 0.000 0.444 34 I N 0.928 121.497 120.570 -0.001 0.000 2.333 34 I HA -0.149 4.021 4.170 -0.001 0.000 0.246 34 I C 2.127 178.249 176.117 0.008 0.000 1.106 34 I CA 1.283 62.594 61.300 0.019 0.000 1.411 34 I CB -0.571 37.458 38.000 0.048 0.000 1.082 34 I HN 0.307 nan 8.210 nan 0.000 0.420 35 L N -0.465 120.720 121.223 -0.065 0.000 2.638 35 L HA 0.334 4.674 4.340 -0.001 0.000 0.232 35 L C 1.263 178.087 176.870 -0.078 0.000 1.099 35 L CA 0.481 55.239 54.840 -0.136 0.000 0.883 35 L CB -0.131 41.637 42.059 -0.485 0.000 1.136 35 L HN 0.361 nan 8.230 nan 0.000 0.492 36 G N 1.855 110.613 108.800 -0.070 0.000 2.272 36 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.280 36 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.280 36 G C -0.166 174.843 174.900 0.183 0.000 1.067 36 G CA 0.434 45.568 45.100 0.056 0.000 0.902 36 G HN 0.418 nan 8.290 nan 0.000 0.500 37 F N -2.807 117.195 119.950 0.087 0.000 2.690 37 F HA 0.675 5.204 4.527 0.002 0.000 0.311 37 F C -0.642 175.216 175.800 0.097 0.000 1.111 37 F CA -1.927 56.117 58.000 0.073 0.000 1.003 37 F CB 1.009 40.038 39.000 0.049 0.000 1.283 37 F HN 0.125 nan 8.300 nan 0.000 0.442 38 E N 5.104 125.475 120.200 0.285 0.000 2.265 38 E HA 0.253 4.603 4.350 -0.001 0.000 0.272 38 E C -2.360 174.456 176.600 0.360 0.000 1.067 38 E CA -1.896 54.641 56.400 0.228 0.000 0.900 38 E CB 0.774 30.569 29.700 0.157 0.000 1.017 38 E HN 0.411 nan 8.360 nan 0.000 0.431 39 P HA -0.043 nan 4.420 nan 0.000 0.278 39 P C -0.809 176.589 177.300 0.163 0.000 1.238 39 P CA -0.288 63.009 63.100 0.329 0.000 0.794 39 P CB 0.392 32.113 31.700 0.035 0.000 0.955 40 Y N 1.457 121.793 120.300 0.060 0.000 2.702 40 Y HA -0.077 4.474 4.550 0.000 0.000 0.336 40 Y C 0.968 176.855 175.900 -0.022 0.000 1.235 40 Y CA 0.187 58.292 58.100 0.009 0.000 1.492 40 Y CB 0.174 38.626 38.460 -0.014 0.000 1.308 40 Y HN 0.439 nan 8.280 nan 0.000 0.589 41 E N 3.965 123.537 120.200 -1.047 0.000 2.443 41 E HA 0.361 4.711 4.350 -0.001 0.000 0.310 41 E C -0.122 175.829 176.600 -1.081 0.000 1.202 41 E CA 0.672 56.556 56.400 -0.859 0.000 1.301 41 E CB -0.845 28.542 29.700 -0.522 0.000 1.104 41 E HN 0.873 nan 8.360 nan 0.000 0.487 42 G N 0.213 108.542 108.800 -0.785 0.000 2.313 42 G HA2 0.278 4.238 3.960 -0.001 0.000 0.296 42 G HA3 0.278 4.238 3.960 -0.001 0.000 0.296 42 G C -0.935 173.932 174.900 -0.055 0.000 1.356 42 G CA -0.375 44.520 45.100 -0.342 0.000 0.833 42 G HN 0.170 nan 8.290 nan 0.000 0.552 43 T N -1.553 113.015 114.554 0.024 0.000 2.916 43 T HA 0.626 4.976 4.350 -0.001 0.000 0.298 43 T C -0.747 173.975 174.700 0.037 0.000 1.031 43 T CA -0.791 61.331 62.100 0.035 0.000 0.993 43 T CB 1.899 70.784 68.868 0.028 0.000 1.045 43 T HN 0.992 nan 8.240 nan 0.000 0.454 44 L N 3.530 124.760 121.223 0.011 0.000 2.283 44 L HA 0.480 4.820 4.340 -0.001 0.000 0.287 44 L C -0.901 175.937 176.870 -0.053 0.000 1.073 44 L CA -0.228 54.597 54.840 -0.025 0.000 0.822 44 L CB -0.155 41.871 42.059 -0.054 0.000 1.186 44 L HN 0.751 nan 8.230 nan 0.000 0.436 45 N N 5.947 124.614 118.700 -0.056 0.000 2.455 45 N HA 0.535 5.275 4.740 -0.001 0.000 0.280 45 N C -0.663 174.784 175.510 -0.105 0.000 1.055 45 N CA -0.300 52.695 53.050 -0.091 0.000 0.961 45 N CB 1.605 40.039 38.487 -0.088 0.000 1.121 45 N HN 0.501 nan 8.380 nan 0.000 0.476 46 L N 0.750 121.892 121.223 -0.134 0.000 2.334 46 L HA 0.502 4.841 4.340 -0.001 0.000 0.273 46 L C 0.338 177.134 176.870 -0.124 0.000 1.013 46 L CA -0.939 53.827 54.840 -0.123 0.000 0.816 46 L CB 1.823 43.799 42.059 -0.138 0.000 1.278 46 L HN 0.370 nan 8.230 nan 0.000 0.431 47 K N 3.115 123.462 120.400 -0.090 0.000 2.263 47 K HA 0.581 4.900 4.320 -0.001 0.000 0.272 47 K C -0.988 175.579 176.600 -0.055 0.000 1.033 47 K CA -0.488 55.758 56.287 -0.069 0.000 0.884 47 K CB 0.906 33.378 32.500 -0.046 0.000 1.107 47 K HN 0.497 nan 8.250 nan 0.000 0.460 48 L N 2.986 124.182 121.223 -0.045 0.000 2.416 48 L HA 0.286 4.625 4.340 -0.001 0.000 0.263 48 L C 0.565 177.435 176.870 0.000 0.000 1.065 48 L CA -0.545 54.279 54.840 -0.026 0.000 0.798 48 L CB 1.077 43.125 42.059 -0.018 0.000 1.267 48 L HN 0.710 nan 8.230 nan 0.000 0.467 49 D N -1.179 119.227 120.400 0.011 0.000 2.333 49 D HA 0.020 4.660 4.640 -0.001 0.000 0.208 49 D C -0.218 176.100 176.300 0.031 0.000 0.984 49 D CA 0.292 54.302 54.000 0.016 0.000 0.873 49 D CB 0.231 41.040 40.800 0.014 0.000 0.935 49 D HN 0.283 nan 8.370 nan 0.000 0.521 50 R N -0.025 120.505 120.500 0.049 0.000 2.831 50 R HA 0.504 4.844 4.340 -0.001 0.000 0.266 50 R C -0.697 175.658 176.300 0.092 0.000 1.051 50 R CA -0.958 55.180 56.100 0.063 0.000 0.943 50 R CB 0.280 30.621 30.300 0.069 0.000 1.228 50 R HN -0.176 nan 8.270 nan 0.000 0.467 51 E N 0.040 120.295 120.200 0.092 0.000 2.425 51 E HA 0.222 4.571 4.350 -0.001 0.000 0.258 51 E C -0.891 175.828 176.600 0.199 0.000 1.151 51 E CA 0.125 56.596 56.400 0.119 0.000 0.958 51 E CB 0.436 30.183 29.700 0.079 0.000 0.968 51 E HN 0.423 nan 8.360 nan 0.000 0.451 52 F N 0.965 120.944 119.950 0.049 0.000 2.578 52 F HA 0.330 4.857 4.527 0.000 0.000 0.311 52 F C -1.552 174.299 175.800 0.085 0.000 1.094 52 F CA -0.878 57.166 58.000 0.074 0.000 0.923 52 F CB 2.005 41.029 39.000 0.040 0.000 1.230 52 F HN 0.244 nan 8.300 nan 0.000 0.450 53 D N 5.555 125.409 120.400 -0.910 0.000 2.575 53 D HA 0.234 4.874 4.640 -0.001 0.000 0.250 53 D C 0.493 176.351 176.300 -0.736 0.000 1.279 53 D CA -0.290 53.347 54.000 -0.605 0.000 0.925 53 D CB 1.306 41.959 40.800 -0.244 0.000 1.261 53 D HN 0.684 nan 8.370 nan 0.000 0.567 54 I N 3.361 123.592 120.570 -0.564 0.000 2.361 54 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 54 I C 1.363 177.544 176.117 0.107 0.000 1.133 54 I CA 0.806 62.002 61.300 -0.174 0.000 1.413 54 I CB 0.160 38.118 38.000 -0.069 0.000 1.073 54 I HN 0.402 nan 8.210 nan 0.000 0.424 55 N N 0.585 119.268 118.700 -0.029 0.000 2.289 55 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 55 N C 1.269 176.867 175.510 0.147 0.000 1.016 55 N CA 0.886 54.007 53.050 0.119 0.000 0.872 55 N CB -0.282 38.215 38.487 0.018 0.000 0.973 55 N HN 0.228 nan 8.380 nan 0.000 0.433 56 K N 0.427 120.843 120.400 0.027 0.000 2.668 56 K HA 0.132 4.452 4.320 -0.001 0.000 0.204 56 K C -0.237 176.130 176.600 -0.388 0.000 1.016 56 K CA 0.212 56.395 56.287 -0.172 0.000 1.131 56 K CB -1.136 31.191 32.500 -0.288 0.000 0.891 56 K HN 0.154 nan 8.250 nan 0.000 0.499 57 F N -0.690 119.310 119.950 0.084 0.000 2.715 57 F HA 0.357 4.883 4.527 -0.001 0.000 0.318 57 F C 0.226 176.095 175.800 0.114 0.000 1.141 57 F CA -1.634 56.432 58.000 0.110 0.000 0.950 57 F CB 1.353 40.442 39.000 0.150 0.000 1.374 57 F HN -0.335 nan 8.300 nan 0.000 0.477 58 K N 2.529 123.095 120.400 0.277 0.000 2.111 58 K HA 0.161 4.481 4.320 -0.001 0.000 0.249 58 K C -1.380 175.289 176.600 0.115 0.000 1.157 58 K CA -0.155 56.178 56.287 0.077 0.000 1.048 58 K CB -0.422 32.109 32.500 0.052 0.000 1.498 58 K HN 0.592 nan 8.250 nan 0.000 0.344 59 Y N 1.276 121.655 120.300 0.131 0.000 2.299 59 Y HA 0.381 4.931 4.550 -0.001 0.000 0.326 59 Y C -0.150 175.794 175.900 0.073 0.000 1.164 59 Y CA -1.342 56.818 58.100 0.101 0.000 1.234 59 Y CB 0.294 38.812 38.460 0.097 0.000 1.219 59 Y HN 0.130 nan 8.280 nan 0.000 0.497 60 I N 2.639 123.329 120.570 0.200 0.000 2.474 60 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 60 I C 0.016 176.306 176.117 0.289 0.000 1.048 60 I CA -0.043 61.347 61.300 0.149 0.000 1.383 60 I CB 0.932 39.002 38.000 0.117 0.000 1.412 60 I HN 0.740 nan 8.210 nan 0.000 0.531 61 E N 4.311 124.652 120.200 0.236 0.000 2.145 61 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 61 E C -0.492 176.165 176.600 0.096 0.000 0.906 61 E CA -0.668 55.868 56.400 0.226 0.000 0.761 61 E CB 0.975 30.849 29.700 0.289 0.000 1.116 61 E HN 0.723 nan 8.360 nan 0.000 0.408 62 T N 1.264 115.854 114.554 0.061 0.000 2.868 62 T HA 0.133 4.482 4.350 -0.001 0.000 0.292 62 T C 0.357 174.984 174.700 -0.122 0.000 1.028 62 T CA -0.752 61.327 62.100 -0.035 0.000 1.059 62 T CB 0.926 69.768 68.868 -0.043 0.000 0.991 62 T HN 0.554 nan 8.240 nan 0.000 0.531 63 E N 1.510 121.547 120.200 -0.272 0.000 2.374 63 E HA 0.219 4.569 4.350 -0.001 0.000 0.260 63 E C -0.873 175.317 176.600 -0.685 0.000 1.101 63 E CA -0.957 55.221 56.400 -0.370 0.000 0.907 63 E CB 0.321 29.827 29.700 -0.324 0.000 1.014 63 E HN 0.564 nan 8.360 nan 0.000 0.427 64 D N 0.886 121.026 120.400 -0.433 0.000 2.399 64 D HA 0.171 4.810 4.640 -0.001 0.000 0.241 64 D C -0.726 175.240 176.300 -0.557 0.000 1.133 64 D CA 0.307 54.065 54.000 -0.404 0.000 0.890 64 D CB 0.223 40.864 40.800 -0.265 0.000 1.201 64 D HN 0.235 nan 8.370 nan 0.000 0.432 65 F N -0.012 119.947 119.950 0.015 0.000 2.556 65 F HA 0.330 4.857 4.527 -0.001 0.000 0.327 65 F C 0.655 176.538 175.800 0.138 0.000 1.059 65 F CA -1.115 56.908 58.000 0.038 0.000 0.953 65 F CB 1.201 40.184 39.000 -0.029 0.000 1.227 65 F HN 0.049 nan 8.300 nan 0.000 0.478 66 E N 1.391 121.798 120.200 0.346 0.000 2.113 66 E HA 0.388 4.738 4.350 -0.001 0.000 0.273 66 E C -1.770 175.064 176.600 0.390 0.000 0.924 66 E CA -0.234 56.325 56.400 0.265 0.000 0.764 66 E CB 0.732 30.502 29.700 0.116 0.000 1.104 66 E HN 0.418 nan 8.360 nan 0.000 0.406 67 F N 4.865 125.030 119.950 0.358 0.000 2.496 67 F HA 0.334 4.861 4.527 -0.000 0.000 0.341 67 F C -0.476 175.480 175.800 0.261 0.000 1.134 67 F CA -0.860 57.297 58.000 0.262 0.000 0.968 67 F CB 0.857 39.948 39.000 0.152 0.000 1.205 67 F HN 0.410 nan 8.300 nan 0.000 0.436 68 N N 4.449 122.968 118.700 -0.301 0.000 2.688 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.258 68 N C 1.040 176.548 175.510 -0.004 0.000 1.016 68 N CA 1.408 54.345 53.050 -0.188 0.000 0.747 68 N CB -1.079 37.282 38.487 -0.210 0.000 0.895 68 N HN 1.277 nan 8.380 nan 0.000 0.543 69 G N -2.325 106.472 108.800 -0.005 0.000 2.377 69 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.250 69 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.250 69 G C 0.144 175.033 174.900 -0.018 0.000 1.039 69 G CA 0.906 46.001 45.100 -0.008 0.000 0.625 69 G HN 0.643 nan 8.290 nan 0.000 0.526 70 K N 0.614 121.018 120.400 0.007 0.000 2.218 70 K HA 0.626 4.946 4.320 -0.001 0.000 0.276 70 K C 0.464 176.889 176.600 -0.292 0.000 1.022 70 K CA -0.169 56.002 56.287 -0.193 0.000 0.946 70 K CB 1.859 34.192 32.500 -0.278 0.000 1.000 70 K HN 0.753 nan 8.250 nan 0.000 0.468 71 R N 0.489 120.715 120.500 -0.457 0.000 2.457 71 R HA 0.503 4.842 4.340 -0.001 0.000 0.284 71 R C -1.202 174.601 176.300 -0.828 0.000 1.024 71 R CA -0.395 55.441 56.100 -0.440 0.000 1.025 71 R CB 0.514 30.577 30.300 -0.395 0.000 1.063 71 R HN 0.575 nan 8.270 nan 0.000 0.493 72 F N 2.968 122.813 119.950 -0.176 0.000 2.556 72 F HA 0.412 4.939 4.527 -0.000 0.000 0.314 72 F C -0.824 174.916 175.800 -0.100 0.000 1.106 72 F CA -0.689 57.264 58.000 -0.078 0.000 0.911 72 F CB 1.427 40.619 39.000 0.319 0.000 1.190 72 F HN 0.346 nan 8.300 nan 0.000 0.448 73 F N 1.373 121.517 119.950 0.323 0.000 2.384 73 F HA 0.556 5.082 4.527 -0.001 0.000 0.338 73 F C 1.106 177.134 175.800 0.380 0.000 1.103 73 F CA -0.549 57.599 58.000 0.247 0.000 1.157 73 F CB 0.681 39.775 39.000 0.156 0.000 1.167 73 F HN 0.561 nan 8.300 nan 0.000 0.529 74 G N 0.957 109.942 108.800 0.309 0.000 2.634 74 G HA2 0.471 4.431 3.960 -0.001 0.000 0.255 74 G HA3 0.471 4.431 3.960 -0.001 0.000 0.255 74 G C -0.877 174.136 174.900 0.188 0.000 1.205 74 G CA -0.506 44.728 45.100 0.223 0.000 0.884 74 G HN 0.737 nan 8.290 nan 0.000 0.549 75 V N -2.234 117.746 119.914 0.111 0.000 2.680 75 V HA 0.626 4.745 4.120 -0.001 0.000 0.309 75 V C -0.299 175.811 176.094 0.026 0.000 1.052 75 V CA -1.595 60.682 62.300 -0.038 0.000 0.908 75 V CB 1.848 33.511 31.823 -0.267 0.000 1.001 75 V HN 0.660 nan 8.190 nan 0.000 0.431 76 K N 2.557 122.941 120.400 -0.027 0.000 2.312 76 K HA 0.633 4.952 4.320 -0.001 0.000 0.287 76 K C -1.000 175.633 176.600 0.055 0.000 1.062 76 K CA -0.325 55.968 56.287 0.009 0.000 0.934 76 K CB 1.724 34.086 32.500 -0.229 0.000 1.027 76 K HN 0.568 nan 8.250 nan 0.000 0.478 77 V N 4.568 124.577 119.914 0.157 0.000 2.604 77 V HA 0.328 4.447 4.120 -0.001 0.000 0.305 77 V C -1.207 174.989 176.094 0.171 0.000 1.043 77 V CA -0.991 61.400 62.300 0.152 0.000 0.888 77 V CB 1.854 33.806 31.823 0.215 0.000 0.995 77 V HN 0.499 nan 8.190 nan 0.000 0.429 78 L N 9.095 130.390 121.223 0.119 0.000 2.343 78 L HA 0.738 5.077 4.340 -0.001 0.000 0.278 78 L C -2.670 174.231 176.870 0.053 0.000 0.996 78 L CA -2.069 52.833 54.840 0.104 0.000 0.831 78 L CB 1.958 44.059 42.059 0.070 0.000 1.232 78 L HN 0.370 nan 8.230 nan 0.000 0.413 79 P HA 0.502 nan 4.420 nan 0.000 0.274 79 P C -0.938 176.379 177.300 0.029 0.000 1.231 79 P CA -0.050 63.091 63.100 0.068 0.000 0.790 79 P CB 0.843 32.596 31.700 0.088 0.000 0.951 80 I N -2.440 118.144 120.570 0.023 0.000 3.181 80 I HA 0.627 4.797 4.170 -0.001 0.000 0.311 80 I C -1.339 174.770 176.117 -0.013 0.000 1.287 80 I CA -1.362 59.928 61.300 -0.016 0.000 0.958 80 I CB 2.161 40.117 38.000 -0.073 0.000 1.294 80 I HN -0.144 nan 8.210 nan 0.000 0.467 81 K N 3.168 123.548 120.400 -0.033 0.000 2.307 81 K HA 0.594 4.914 4.320 -0.001 0.000 0.263 81 K C -1.002 175.550 176.600 -0.080 0.000 0.973 81 K CA -0.382 55.878 56.287 -0.045 0.000 0.846 81 K CB 1.960 34.444 32.500 -0.027 0.000 1.100 81 K HN 0.604 nan 8.250 nan 0.000 0.438 82 I N 4.517 125.020 120.570 -0.113 0.000 2.337 82 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 82 I C 0.083 176.104 176.117 -0.160 0.000 1.046 82 I CA -0.456 60.749 61.300 -0.157 0.000 1.324 82 I CB 0.314 38.185 38.000 -0.216 0.000 1.409 82 I HN 0.227 nan 8.210 nan 0.000 0.494 83 L N 8.104 129.246 121.223 -0.134 0.000 2.270 83 L HA 0.493 4.833 4.340 -0.001 0.000 0.286 83 L C -0.306 176.490 176.870 -0.124 0.000 1.059 83 L CA -0.151 54.626 54.840 -0.104 0.000 0.839 83 L CB 0.164 42.183 42.059 -0.066 0.000 1.221 83 L HN 0.522 nan 8.230 nan 0.000 0.431 84 I N 3.325 123.810 120.570 -0.143 0.000 2.359 84 I HA 0.414 4.584 4.170 -0.001 0.000 0.284 84 I C 1.157 177.278 176.117 0.007 0.000 1.018 84 I CA -0.168 61.058 61.300 -0.124 0.000 1.173 84 I CB 1.269 39.071 38.000 -0.331 0.000 1.326 84 I HN 0.846 nan 8.210 nan 0.000 0.462 85 G N 6.300 115.104 108.800 0.008 0.000 2.611 85 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.301 85 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.301 85 G C 0.667 175.580 174.900 0.022 0.000 1.233 85 G CA 1.067 46.183 45.100 0.026 0.000 0.993 85 G HN 0.837 nan 8.290 nan 0.000 0.553 86 N N 0.365 119.085 118.700 0.033 0.000 2.270 86 N HA 0.115 4.855 4.740 -0.001 0.000 0.181 86 N C 1.070 176.599 175.510 0.032 0.000 1.016 86 N CA 1.742 54.808 53.050 0.025 0.000 0.870 86 N CB -0.134 38.365 38.487 0.021 0.000 0.979 86 N HN 0.647 nan 8.380 nan 0.000 0.431 87 K N 0.725 121.164 120.400 0.065 0.000 2.258 87 K HA 0.238 4.558 4.320 -0.001 0.000 0.264 87 K C 0.066 176.685 176.600 0.031 0.000 1.007 87 K CA -0.496 55.839 56.287 0.080 0.000 0.941 87 K CB 0.619 33.236 32.500 0.195 0.000 0.966 87 K HN 0.514 nan 8.250 nan 0.000 0.480 88 K N 1.092 121.500 120.400 0.012 0.000 2.950 88 K HA 0.288 4.608 4.320 -0.001 0.000 0.199 88 K C -0.866 175.709 176.600 -0.041 0.000 1.144 88 K CA -0.462 55.807 56.287 -0.029 0.000 0.983 88 K CB -0.091 32.398 32.500 -0.019 0.000 1.187 88 K HN 0.304 nan 8.250 nan 0.000 0.595 89 I N 1.210 121.734 120.570 -0.077 0.000 2.779 89 I HA 0.020 4.190 4.170 -0.001 0.000 0.285 89 I C 0.361 176.415 176.117 -0.105 0.000 1.134 89 I CA 0.102 61.346 61.300 -0.094 0.000 1.398 89 I CB 0.309 38.222 38.000 -0.146 0.000 1.404 89 I HN 0.293 nan 8.210 nan 0.000 0.587 90 D N 3.002 123.334 120.400 -0.114 0.000 2.302 90 D HA 0.619 5.258 4.640 -0.001 0.000 0.248 90 D C 0.298 176.505 176.300 -0.154 0.000 1.094 90 D CA 0.167 54.121 54.000 -0.077 0.000 0.897 90 D CB 1.492 42.288 40.800 -0.008 0.000 1.200 90 D HN 0.771 nan 8.370 nan 0.000 0.429 91 G N -0.852 107.945 108.800 -0.005 0.000 2.554 91 G HA2 0.709 4.669 3.960 -0.001 0.000 0.306 91 G HA3 0.709 4.669 3.960 -0.001 0.000 0.306 91 G C -1.885 173.104 174.900 0.149 0.000 1.320 91 G CA -0.388 44.751 45.100 0.064 0.000 0.800 91 G HN 0.594 nan 8.290 nan 0.000 0.481 92 A N -0.734 122.158 122.820 0.120 0.000 2.515 92 A HA 0.766 5.085 4.320 -0.001 0.000 0.298 92 A C -0.796 176.780 177.584 -0.013 0.000 1.059 92 A CA -0.620 51.450 52.037 0.055 0.000 0.698 92 A CB 1.158 20.201 19.000 0.071 0.000 1.289 92 A HN 0.749 nan 8.150 nan 0.000 0.404 93 I N 1.743 122.287 120.570 -0.043 0.000 2.416 93 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 93 I C -0.540 175.571 176.117 -0.010 0.000 1.051 93 I CA -0.235 61.023 61.300 -0.070 0.000 1.375 93 I CB 1.216 39.138 38.000 -0.130 0.000 1.407 93 I HN 0.313 nan 8.210 nan 0.000 0.516 94 V N 7.166 127.072 119.914 -0.013 0.000 2.555 94 V HA 0.423 4.543 4.120 -0.001 0.000 0.302 94 V C -0.188 175.887 176.094 -0.032 0.000 1.038 94 V CA -0.682 61.604 62.300 -0.024 0.000 0.887 94 V CB 2.031 33.834 31.823 -0.035 0.000 0.991 94 V HN 0.401 nan 8.190 nan 0.000 0.434 95 V N 6.290 126.153 119.914 -0.085 0.000 2.385 95 V HA 0.372 4.492 4.120 -0.001 0.000 0.277 95 V C -2.155 173.818 176.094 -0.200 0.000 1.012 95 V CA -1.281 60.968 62.300 -0.085 0.000 0.832 95 V CB 1.669 33.463 31.823 -0.049 0.000 1.028 95 V HN 0.749 nan 8.190 nan 0.000 0.436 96 P HA 0.289 nan 4.420 nan 0.000 0.275 96 P C 0.541 177.768 177.300 -0.122 0.000 1.266 96 P CA -0.401 62.510 63.100 -0.315 0.000 0.793 96 P CB 1.802 33.279 31.700 -0.371 0.000 1.074 97 K N -0.041 120.330 120.400 -0.049 0.000 2.009 97 K HA -0.105 4.215 4.320 -0.001 0.000 0.210 97 K C 1.033 177.579 176.600 -0.091 0.000 1.049 97 K CA 1.607 57.841 56.287 -0.088 0.000 0.929 97 K CB -0.364 32.015 32.500 -0.202 0.000 0.714 97 K HN 0.222 nan 8.250 nan 0.000 0.440 98 K N -0.410 119.961 120.400 -0.049 0.000 2.164 98 K HA 0.383 4.702 4.320 -0.001 0.000 0.258 98 K C -1.271 175.297 176.600 -0.053 0.000 0.951 98 K CA -0.421 55.851 56.287 -0.025 0.000 0.844 98 K CB 1.674 34.180 32.500 0.010 0.000 1.099 98 K HN 0.167 nan 8.250 nan 0.000 0.435 99 T N 3.969 118.488 114.554 -0.057 0.000 3.578 99 T HA 0.324 4.674 4.350 -0.001 0.000 0.343 99 T C -0.546 174.118 174.700 -0.060 0.000 1.126 99 T CA -0.465 61.504 62.100 -0.218 0.000 1.092 99 T CB 0.407 69.037 68.868 -0.398 0.000 1.160 99 T HN 0.614 nan 8.240 nan 0.000 0.469 100 Y N 3.355 123.535 120.300 -0.200 0.000 2.583 100 Y HA 0.105 4.654 4.550 -0.001 0.000 0.293 100 Y C 1.711 177.585 175.900 -0.043 0.000 1.157 100 Y CA -0.208 57.839 58.100 -0.089 0.000 1.315 100 Y CB -0.618 37.827 38.460 -0.025 0.000 1.021 100 Y HN 0.664 nan 8.280 nan 0.000 0.536 101 H N -1.719 117.449 119.070 0.162 0.000 2.499 101 H HA 0.461 5.017 4.556 -0.000 0.000 0.352 101 H C 0.514 175.890 175.328 0.079 0.000 1.237 101 H CA -0.325 55.785 56.048 0.103 0.000 1.343 101 H CB 1.250 31.055 29.762 0.071 0.000 1.578 101 H HN 0.032 nan 8.280 nan 0.000 0.577 102 S N 0.544 116.415 115.700 0.285 0.000 2.600 102 S HA 0.001 4.470 4.470 -0.001 0.000 0.265 102 S C 0.866 175.588 174.600 0.203 0.000 1.325 102 S CA -0.187 58.120 58.200 0.178 0.000 1.002 102 S CB 1.018 64.281 63.200 0.104 0.000 0.921 102 S HN 0.667 nan 8.310 nan 0.000 0.554 103 S N 0.829 116.615 115.700 0.144 0.000 2.515 103 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 103 S C 1.208 175.895 174.600 0.145 0.000 0.987 103 S CA 0.630 58.919 58.200 0.149 0.000 0.936 103 S CB -0.387 62.873 63.200 0.101 0.000 0.766 103 S HN 0.839 nan 8.310 nan 0.000 0.528 104 E N 0.336 120.594 120.200 0.096 0.000 2.502 104 E HA 0.117 4.467 4.350 -0.001 0.000 0.194 104 E C -0.546 176.056 176.600 0.002 0.000 1.062 104 E CA 0.135 56.574 56.400 0.066 0.000 0.867 104 E CB 0.033 29.759 29.700 0.043 0.000 0.888 104 E HN 0.376 nan 8.360 nan 0.000 0.510 105 I N 2.232 122.775 120.570 -0.045 0.000 2.353 105 I HA 0.196 4.365 4.170 -0.001 0.000 0.293 105 I C 0.140 176.134 176.117 -0.205 0.000 0.992 105 I CA -0.663 60.513 61.300 -0.206 0.000 1.268 105 I CB 0.974 38.710 38.000 -0.441 0.000 1.387 105 I HN -0.013 nan 8.210 nan 0.000 0.478 106 I N 2.397 122.841 120.570 -0.209 0.000 2.750 106 I HA 0.680 4.850 4.170 -0.001 0.000 0.308 106 I C -0.714 175.296 176.117 -0.178 0.000 1.016 106 I CA -0.709 60.474 61.300 -0.194 0.000 1.098 106 I CB 1.880 39.660 38.000 -0.368 0.000 1.279 106 I HN 0.447 nan 8.210 nan 0.000 0.454 107 E N 4.230 124.370 120.200 -0.099 0.000 2.199 107 E HA 0.551 4.901 4.350 -0.001 0.000 0.269 107 E C -1.239 175.321 176.600 -0.067 0.000 0.899 107 E CA -0.866 55.501 56.400 -0.055 0.000 0.772 107 E CB 2.825 32.549 29.700 0.040 0.000 1.155 107 E HN 0.394 nan 8.360 nan 0.000 0.408 108 I N 4.258 124.788 120.570 -0.066 0.000 2.406 108 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 108 I C 0.197 176.294 176.117 -0.032 0.000 0.999 108 I CA -0.789 60.468 61.300 -0.072 0.000 1.124 108 I CB 1.047 38.984 38.000 -0.104 0.000 1.289 108 I HN 0.524 nan 8.210 nan 0.000 0.441 109 I N 2.737 123.297 120.570 -0.017 0.000 2.562 109 I HA 0.983 5.153 4.170 -0.001 0.000 0.301 109 I C -0.306 175.837 176.117 0.043 0.000 1.003 109 I CA -0.525 60.783 61.300 0.013 0.000 1.127 109 I CB 2.110 40.082 38.000 -0.047 0.000 1.304 109 I HN 0.607 nan 8.210 nan 0.000 0.446 110 A N 4.892 127.722 122.820 0.017 0.000 2.569 110 A HA 0.802 5.121 4.320 -0.001 0.000 0.290 110 A C -2.490 174.961 177.584 -0.222 0.000 1.136 110 A CA -1.463 50.444 52.037 -0.216 0.000 0.710 110 A CB 1.202 20.079 19.000 -0.204 0.000 1.303 110 A HN 0.564 nan 8.150 nan 0.000 0.413 111 P HA -0.018 nan 4.420 nan 0.000 0.225 111 P C 0.195 177.491 177.300 -0.007 0.000 1.148 111 P CA 1.404 64.356 63.100 -0.247 0.000 0.779 111 P CB -0.081 31.394 31.700 -0.375 0.000 0.780 112 M N -2.813 116.767 119.600 -0.032 0.000 2.593 112 M HA 0.405 4.884 4.480 -0.001 0.000 0.290 112 M C -0.768 175.447 176.300 -0.143 0.000 1.244 112 M CA -1.879 53.403 55.300 -0.030 0.000 0.857 112 M CB 1.244 33.815 32.600 -0.049 0.000 1.738 112 M HN -0.423 nan 8.290 nan 0.000 0.461 113 K N 1.748 121.823 120.400 -0.541 0.000 2.315 113 K HA 0.201 4.520 4.320 -0.001 0.000 0.281 113 K C 0.442 176.903 176.600 -0.231 0.000 1.086 113 K CA -0.040 55.818 56.287 -0.715 0.000 1.042 113 K CB -0.184 31.588 32.500 -1.213 0.000 0.949 113 K HN 0.778 nan 8.250 nan 0.000 0.450 114 L N 3.454 124.615 121.223 -0.103 0.000 2.079 114 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 114 L C 2.562 179.468 176.870 0.059 0.000 1.081 114 L CA 1.308 56.155 54.840 0.011 0.000 0.752 114 L CB -0.402 41.558 42.059 -0.165 0.000 0.896 114 L HN 0.709 nan 8.230 nan 0.000 0.433 115 R N 0.165 120.644 120.500 -0.035 0.000 2.115 115 R HA -0.273 4.067 4.340 -0.001 0.000 0.239 115 R C 2.342 178.641 176.300 -0.002 0.000 1.133 115 R CA 2.257 58.345 56.100 -0.020 0.000 0.935 115 R CB -0.139 30.138 30.300 -0.039 0.000 0.853 115 R HN 0.219 nan 8.270 nan 0.000 0.433 116 E N 0.423 120.591 120.200 -0.053 0.000 2.016 116 E HA -0.166 4.184 4.350 -0.001 0.000 0.190 116 E C 1.837 178.412 176.600 -0.042 0.000 0.985 116 E CA 1.495 57.860 56.400 -0.059 0.000 0.802 116 E CB -0.275 29.360 29.700 -0.107 0.000 0.762 116 E HN 0.281 nan 8.360 nan 0.000 0.448 117 Q N -1.344 118.437 119.800 -0.031 0.000 2.443 117 Q HA -0.132 4.207 4.340 -0.001 0.000 0.213 117 Q C 0.172 175.984 176.000 -0.314 0.000 0.982 117 Q CA 0.866 56.598 55.803 -0.119 0.000 0.894 117 Q CB 0.022 28.724 28.738 -0.060 0.000 0.947 117 Q HN 0.296 nan 8.270 nan 0.000 0.480 118 F N -0.532 119.367 119.950 -0.085 0.000 2.815 118 F HA 0.209 4.732 4.527 -0.006 0.000 0.323 118 F C -0.281 175.483 175.800 -0.059 0.000 1.151 118 F CA -0.983 56.976 58.000 -0.068 0.000 1.191 118 F CB -0.025 38.934 39.000 -0.068 0.000 1.069 118 F HN -0.129 nan 8.300 nan 0.000 0.514 119 N N 1.968 120.702 118.700 0.056 0.000 2.777 119 N HA -0.219 4.521 4.740 -0.001 0.000 0.290 119 N C -1.000 174.534 175.510 0.040 0.000 1.040 119 N CA 0.526 53.590 53.050 0.023 0.000 0.819 119 N CB -0.740 37.743 38.487 -0.007 0.000 0.952 119 N HN 0.306 nan 8.380 nan 0.000 0.584 120 L N 0.636 121.884 121.223 0.040 0.000 2.325 120 L HA 0.422 4.762 4.340 -0.001 0.000 0.279 120 L C 0.865 177.735 176.870 0.001 0.000 1.054 120 L CA -0.622 54.229 54.840 0.018 0.000 0.804 120 L CB 1.141 43.201 42.059 0.002 0.000 1.200 120 L HN 0.325 nan 8.230 nan 0.000 0.436 121 K N 0.109 120.507 120.400 -0.004 0.000 2.281 121 K HA 0.514 4.834 4.320 -0.001 0.000 0.242 121 K C -1.220 175.373 176.600 -0.012 0.000 0.971 121 K CA -1.086 55.197 56.287 -0.008 0.000 0.834 121 K CB 1.508 34.004 32.500 -0.006 0.000 1.181 121 K HN 0.231 nan 8.250 nan 0.000 0.435 122 D N 0.125 120.518 120.400 -0.012 0.000 2.419 122 D HA 0.136 4.776 4.640 -0.001 0.000 0.236 122 D C 1.254 177.545 176.300 -0.014 0.000 1.165 122 D CA 1.929 55.920 54.000 -0.015 0.000 0.882 122 D CB 0.871 41.664 40.800 -0.011 0.000 1.201 122 D HN 0.887 nan 8.370 nan 0.000 0.443 123 G N 1.738 110.527 108.800 -0.018 0.000 2.336 123 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.233 123 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.233 123 G C 0.183 175.071 174.900 -0.019 0.000 1.053 123 G CA 0.115 45.205 45.100 -0.016 0.000 0.625 123 G HN 0.552 nan 8.290 nan 0.000 0.511 124 D N 0.650 121.038 120.400 -0.021 0.000 2.443 124 D HA 0.422 5.061 4.640 -0.001 0.000 0.234 124 D C 0.563 176.843 176.300 -0.032 0.000 1.172 124 D CA 0.310 54.297 54.000 -0.023 0.000 0.878 124 D CB 1.472 42.259 40.800 -0.022 0.000 1.204 124 D HN 0.301 nan 8.370 nan 0.000 0.453 125 V N 3.051 122.945 119.914 -0.033 0.000 2.581 125 V HA 0.448 4.567 4.120 -0.001 0.000 0.303 125 V C 0.299 176.361 176.094 -0.053 0.000 1.041 125 V CA -0.702 61.573 62.300 -0.042 0.000 0.907 125 V CB 1.628 33.431 31.823 -0.034 0.000 0.994 125 V HN 0.378 nan 8.190 nan 0.000 0.442 126 I N 1.421 121.949 120.570 -0.070 0.000 3.206 126 I HA 0.707 4.876 4.170 -0.001 0.000 0.313 126 I C -0.827 175.242 176.117 -0.080 0.000 1.103 126 I CA -1.252 59.997 61.300 -0.084 0.000 0.985 126 I CB 2.266 40.193 38.000 -0.123 0.000 1.240 126 I HN 0.469 nan 8.210 nan 0.000 0.464 127 K N 1.895 122.246 120.400 -0.082 0.000 2.203 127 K HA 0.721 5.041 4.320 -0.001 0.000 0.251 127 K C -0.823 175.720 176.600 -0.095 0.000 0.944 127 K CA -0.567 55.675 56.287 -0.074 0.000 0.829 127 K CB 2.495 34.963 32.500 -0.052 0.000 1.125 127 K HN 0.630 nan 8.250 nan 0.000 0.430 128 I N -0.925 119.586 120.570 -0.097 0.000 3.002 128 I HA 0.569 4.739 4.170 -0.001 0.000 0.310 128 I C -1.454 174.617 176.117 -0.078 0.000 1.087 128 I CA -1.099 60.137 61.300 -0.106 0.000 1.017 128 I CB 1.405 39.317 38.000 -0.146 0.000 1.226 128 I HN 0.354 nan 8.210 nan 0.000 0.443 129 L N 4.585 125.768 121.223 -0.067 0.000 2.388 129 L HA 0.602 4.942 4.340 -0.001 0.000 0.267 129 L C -0.893 175.962 176.870 -0.025 0.000 0.995 129 L CA -0.209 54.612 54.840 -0.032 0.000 0.864 129 L CB 0.579 42.627 42.059 -0.019 0.000 1.216 129 L HN 0.576 nan 8.230 nan 0.000 0.430 130 I N 4.851 125.412 120.570 -0.015 0.000 2.638 130 I HA 0.224 4.394 4.170 -0.001 0.000 0.286 130 I C 0.602 176.768 176.117 0.082 0.000 1.088 130 I CA -0.224 61.087 61.300 0.018 0.000 1.397 130 I CB 0.771 38.788 38.000 0.029 0.000 1.414 130 I HN 0.632 nan 8.210 nan 0.000 0.566 131 K N 4.205 124.665 120.400 0.100 0.000 3.239 131 K HA 0.385 4.704 4.320 -0.001 0.000 0.204 131 K C -0.032 176.647 176.600 0.131 0.000 1.126 131 K CA -0.367 55.979 56.287 0.099 0.000 0.948 131 K CB 1.011 33.550 32.500 0.066 0.000 0.818 131 K HN 0.796 nan 8.250 nan 0.000 0.480 132 G N 0.512 109.438 108.800 0.209 0.000 2.543 132 G HA2 0.255 4.214 3.960 -0.001 0.000 0.202 132 G HA3 0.255 4.214 3.960 -0.001 0.000 0.202 132 G C 0.198 175.208 174.900 0.185 0.000 1.897 132 G CA 0.378 45.627 45.100 0.249 0.000 0.726 132 G HN 0.526 nan 8.290 nan 0.000 0.804 133 D N 0.000 120.513 120.400 0.189 0.000 6.856 133 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 133 D CA 0.000 53.931 54.000 -0.116 0.000 0.868 133 D CB 0.000 40.694 40.800 -0.176 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683