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 3l7q_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.026 0.000 0.988 2 K CA 0.000 56.307 56.287 0.034 0.000 0.838 2 K CB 0.000 32.518 32.500 0.030 0.000 1.064 3 K N 3.770 124.185 120.400 0.025 0.000 2.350 3 K HA 0.576 4.887 4.320 -0.016 0.000 0.241 3 K C -0.496 176.033 176.600 -0.119 0.000 0.994 3 K CA -1.285 54.976 56.287 -0.045 0.000 0.839 3 K CB 1.421 33.905 32.500 -0.027 0.000 1.244 3 K HN 0.397 nan 8.250 nan 0.000 0.443 4 I N 2.288 122.694 120.570 -0.273 0.000 2.378 4 I HA 0.291 4.451 4.170 -0.016 0.000 0.291 4 I C -0.723 175.100 176.117 -0.489 0.000 0.992 4 I CA -0.619 60.539 61.300 -0.236 0.000 1.154 4 I CB 0.873 38.808 38.000 -0.108 0.000 1.315 4 I HN 0.577 nan 8.210 nan 0.000 0.448 5 H N 2.462 121.530 119.070 -0.003 0.000 2.840 5 H HA 0.593 5.140 4.556 -0.016 0.000 0.340 5 H C -0.312 175.012 175.328 -0.008 0.000 1.004 5 H CA -0.470 55.572 56.048 -0.010 0.000 1.288 5 H CB 2.106 31.857 29.762 -0.018 0.000 1.607 5 H HN 0.558 nan 8.280 nan 0.000 0.522 6 T N 0.752 115.355 114.554 0.081 0.000 2.923 6 T HA 0.125 4.466 4.350 -0.016 0.000 0.311 6 T C -0.156 174.570 174.700 0.043 0.000 1.183 6 T CA -0.863 61.268 62.100 0.050 0.000 1.020 6 T CB 1.086 69.966 68.868 0.021 0.000 1.165 6 T HN 0.711 nan 8.240 nan 0.000 0.482 7 D N 2.341 122.760 120.400 0.032 0.000 2.328 7 D HA 0.105 4.735 4.640 -0.016 0.000 0.226 7 D C 0.898 177.211 176.300 0.022 0.000 1.066 7 D CA 0.038 54.054 54.000 0.026 0.000 0.861 7 D CB 0.202 41.013 40.800 0.019 0.000 0.912 7 D HN 0.527 nan 8.370 nan 0.000 0.521 8 K N -0.252 120.159 120.400 0.019 0.000 2.374 8 K HA 0.382 4.693 4.320 -0.016 0.000 0.196 8 K C 0.234 176.847 176.600 0.021 0.000 1.023 8 K CA -0.074 56.222 56.287 0.015 0.000 1.103 8 K CB 0.941 33.444 32.500 0.003 0.000 0.848 8 K HN 0.161 nan 8.250 nan 0.000 0.528 9 A N 1.404 124.242 122.820 0.030 0.000 2.469 9 A HA 0.559 4.870 4.320 -0.016 0.000 0.299 9 A C -2.804 174.811 177.584 0.053 0.000 1.098 9 A CA -1.946 50.118 52.037 0.044 0.000 0.737 9 A CB 0.866 19.894 19.000 0.047 0.000 1.312 9 A HN -0.160 nan 8.150 nan 0.000 0.414 10 P HA 0.209 nan 4.420 nan 0.000 0.263 10 P C -0.154 177.192 177.300 0.077 0.000 1.175 10 P CA 0.597 63.741 63.100 0.072 0.000 0.761 10 P CB 0.455 32.208 31.700 0.088 0.000 0.794 11 A N 3.520 126.376 122.820 0.060 0.000 2.371 11 A HA 0.511 4.822 4.320 -0.016 0.000 0.257 11 A C 0.427 178.021 177.584 0.016 0.000 1.089 11 A CA -0.198 51.860 52.037 0.036 0.000 0.794 11 A CB -0.012 19.002 19.000 0.023 0.000 1.029 11 A HN 0.561 nan 8.150 nan 0.000 0.488 12 A N 2.807 125.571 122.820 -0.092 0.000 2.444 12 A HA 0.474 4.785 4.320 -0.016 0.000 0.287 12 A C -0.016 177.385 177.584 -0.304 0.000 1.195 12 A CA -0.053 51.735 52.037 -0.416 0.000 0.858 12 A CB -0.579 18.015 19.000 -0.678 0.000 1.117 12 A HN 0.573 nan 8.150 nan 0.000 0.521 13 I N 3.291 123.790 120.570 -0.118 0.000 2.347 13 I HA 0.552 4.713 4.170 -0.016 0.000 0.283 13 I C 0.838 176.996 176.117 0.068 0.000 1.058 13 I CA 0.703 61.996 61.300 -0.013 0.000 1.202 13 I CB -0.563 37.473 38.000 0.060 0.000 1.386 13 I HN 0.930 nan 8.210 nan 0.000 0.475 14 G N 8.705 117.495 108.800 -0.016 0.000 2.316 14 G HA2 -0.018 3.932 3.960 -0.016 0.000 0.349 14 G HA3 -0.018 3.932 3.960 -0.016 0.000 0.349 14 G C -2.866 172.063 174.900 0.048 0.000 1.274 14 G CA -0.712 44.440 45.100 0.087 0.000 1.018 14 G HN 0.304 nan 8.290 nan 0.000 0.486 15 P HA 0.354 nan 4.420 nan 0.000 0.214 15 P C -0.887 176.549 177.300 0.227 0.000 1.807 15 P CA 0.227 63.404 63.100 0.129 0.000 0.921 15 P CB -0.995 30.769 31.700 0.106 0.000 1.835 16 Y N -1.427 118.889 120.300 0.026 0.000 2.728 16 Y HA 0.700 5.243 4.550 -0.012 0.000 0.330 16 Y C -0.697 175.219 175.900 0.027 0.000 1.234 16 Y CA -1.613 56.501 58.100 0.023 0.000 1.070 16 Y CB 0.773 39.247 38.460 0.022 0.000 1.300 16 Y HN -0.113 nan 8.280 nan 0.000 0.467 17 V N -1.225 118.701 119.914 0.021 0.000 3.103 17 V HA 0.461 4.571 4.120 -0.016 0.000 0.318 17 V C 0.557 176.687 176.094 0.060 0.000 1.114 17 V CA -0.898 61.341 62.300 -0.101 0.000 1.020 17 V CB 1.654 33.409 31.823 -0.114 0.000 1.085 17 V HN 1.032 nan 8.190 nan 0.000 0.446 18 Q N 1.009 120.785 119.800 -0.039 0.000 2.079 18 Q HA 0.290 4.621 4.340 -0.016 0.000 0.200 18 Q C 0.917 176.959 176.000 0.070 0.000 0.974 18 Q CA 1.680 57.517 55.803 0.057 0.000 0.840 18 Q CB 0.027 28.762 28.738 -0.006 0.000 0.898 18 Q HN 1.062 nan 8.270 nan 0.000 0.430 19 G N -0.456 108.349 108.800 0.008 0.000 2.608 19 G HA2 0.527 4.477 3.960 -0.016 0.000 0.291 19 G HA3 0.527 4.477 3.960 -0.016 0.000 0.291 19 G C -1.966 172.949 174.900 0.024 0.000 1.425 19 G CA -0.683 44.449 45.100 0.053 0.000 0.787 19 G HN -0.061 nan 8.290 nan 0.000 0.484 20 K N -0.306 120.144 120.400 0.084 0.000 2.523 20 K HA 0.693 5.004 4.320 -0.016 0.000 0.257 20 K C -1.449 175.230 176.600 0.131 0.000 0.932 20 K CA -0.761 55.569 56.287 0.072 0.000 0.812 20 K CB 2.242 34.774 32.500 0.055 0.000 1.326 20 K HN 0.396 nan 8.250 nan 0.000 0.433 21 I N 3.293 123.921 120.570 0.096 0.000 2.404 21 I HA 0.411 4.572 4.170 -0.016 0.000 0.293 21 I C -1.025 175.157 176.117 0.109 0.000 0.992 21 I CA -1.092 60.277 61.300 0.114 0.000 1.149 21 I CB 2.003 40.041 38.000 0.063 0.000 1.315 21 I HN 0.294 nan 8.210 nan 0.000 0.446 22 V N 6.676 126.682 119.914 0.152 0.000 2.623 22 V HA 0.723 4.834 4.120 -0.016 0.000 0.304 22 V C 0.606 176.767 176.094 0.112 0.000 1.054 22 V CA 0.542 62.909 62.300 0.112 0.000 0.882 22 V CB 1.050 32.931 31.823 0.096 0.000 1.002 22 V HN 1.029 nan 8.190 nan 0.000 0.424 23 G N 6.423 115.266 108.800 0.071 0.000 2.698 23 G HA2 -0.382 3.568 3.960 -0.016 0.000 0.337 23 G HA3 -0.382 3.568 3.960 -0.016 0.000 0.337 23 G C 0.742 175.674 174.900 0.053 0.000 1.286 23 G CA 0.991 46.125 45.100 0.057 0.000 1.000 23 G HN 0.892 nan 8.290 nan 0.000 0.547 24 N N 0.828 119.558 118.700 0.051 0.000 2.398 24 N HA 0.149 4.880 4.740 -0.016 0.000 0.188 24 N C 0.523 176.053 175.510 0.034 0.000 1.122 24 N CA 0.338 53.408 53.050 0.034 0.000 0.866 24 N CB 0.319 38.822 38.487 0.027 0.000 0.970 24 N HN 0.400 nan 8.380 nan 0.000 0.462 25 L N 1.399 122.661 121.223 0.065 0.000 2.309 25 L HA 0.396 4.727 4.340 -0.016 0.000 0.282 25 L C -0.469 176.446 176.870 0.074 0.000 1.036 25 L CA -0.919 53.942 54.840 0.035 0.000 0.806 25 L CB 1.774 43.873 42.059 0.066 0.000 1.220 25 L HN -0.097 nan 8.230 nan 0.000 0.429 26 L N 3.357 124.569 121.223 -0.019 0.000 2.287 26 L HA 0.513 4.843 4.340 -0.016 0.000 0.287 26 L C -1.257 175.591 176.870 -0.037 0.000 1.022 26 L CA 0.297 55.160 54.840 0.039 0.000 0.814 26 L CB 0.794 42.858 42.059 0.009 0.000 1.217 26 L HN 0.233 nan 8.230 nan 0.000 0.420 27 F N 5.061 125.035 119.950 0.040 0.000 2.361 27 F HA 0.686 5.203 4.527 -0.017 0.000 0.364 27 F C 0.779 176.612 175.800 0.055 0.000 1.120 27 F CA -0.392 57.638 58.000 0.051 0.000 1.102 27 F CB 1.347 40.376 39.000 0.048 0.000 1.183 27 F HN 0.709 nan 8.300 nan 0.000 0.476 28 A N 2.508 125.435 122.820 0.178 0.000 2.304 28 A HA 0.597 4.907 4.320 -0.016 0.000 0.301 28 A C 0.118 177.802 177.584 0.168 0.000 1.132 28 A CA -0.587 51.539 52.037 0.148 0.000 0.819 28 A CB 0.450 19.520 19.000 0.115 0.000 1.094 28 A HN 0.625 nan 8.150 nan 0.000 0.492 29 S N 0.658 116.453 115.700 0.158 0.000 2.562 29 S HA 0.360 4.821 4.470 -0.016 0.000 0.281 29 S C 1.021 175.701 174.600 0.134 0.000 1.333 29 S CA 0.222 58.508 58.200 0.143 0.000 1.052 29 S CB 0.603 63.905 63.200 0.170 0.000 0.884 29 S HN 1.204 nan 8.310 nan 0.000 0.506 30 G N 2.961 111.837 108.800 0.126 0.000 2.109 30 G HA2 0.056 4.007 3.960 -0.016 0.000 0.249 30 G HA3 0.056 4.007 3.960 -0.016 0.000 0.249 30 G C -0.186 174.790 174.900 0.126 0.000 1.126 30 G CA -0.238 44.956 45.100 0.156 0.000 0.923 30 G HN 0.527 nan 8.290 nan 0.000 0.439 31 Q N 0.219 120.109 119.800 0.150 0.000 2.230 31 Q HA 0.508 4.838 4.340 -0.016 0.000 0.253 31 Q C 0.458 176.539 176.000 0.134 0.000 0.919 31 Q CA -0.579 55.306 55.803 0.137 0.000 0.908 31 Q CB 1.838 30.663 28.738 0.146 0.000 1.245 31 Q HN 0.568 nan 8.270 nan 0.000 0.437 32 V N -0.923 119.057 119.914 0.110 0.000 3.158 32 V HA 0.650 4.761 4.120 -0.016 0.000 0.315 32 V C -2.358 173.792 176.094 0.093 0.000 1.148 32 V CA -2.408 59.950 62.300 0.097 0.000 1.042 32 V CB 1.843 33.707 31.823 0.069 0.000 1.101 32 V HN 0.572 nan 8.190 nan 0.000 0.448 33 P HA 0.350 nan 4.420 nan 0.000 0.220 33 P C -0.522 176.817 177.300 0.066 0.000 1.778 33 P CA 0.055 63.202 63.100 0.080 0.000 0.912 33 P CB -0.229 31.518 31.700 0.077 0.000 1.861 34 L N -0.066 121.197 121.223 0.067 0.000 2.325 34 L HA 0.368 4.699 4.340 -0.016 0.000 0.279 34 L C 0.980 177.883 176.870 0.055 0.000 1.054 34 L CA -0.737 54.138 54.840 0.058 0.000 0.804 34 L CB 1.589 43.685 42.059 0.062 0.000 1.200 34 L HN 0.020 nan 8.230 nan 0.000 0.436 35 S N 3.198 118.926 115.700 0.047 0.000 2.523 35 S HA 0.318 4.778 4.470 -0.016 0.000 0.275 35 S C -1.689 172.936 174.600 0.041 0.000 1.281 35 S CA -1.272 56.953 58.200 0.042 0.000 1.050 35 S CB 0.974 64.195 63.200 0.035 0.000 0.937 35 S HN 0.385 nan 8.310 nan 0.000 0.492 36 P HA 0.081 nan 4.420 nan 0.000 0.245 36 P C 0.443 177.761 177.300 0.030 0.000 1.212 36 P CA 0.501 63.623 63.100 0.038 0.000 0.774 36 P CB 0.235 31.956 31.700 0.036 0.000 0.999 37 E N -0.696 119.520 120.200 0.027 0.000 2.280 37 E HA 0.002 4.343 4.350 -0.016 0.000 0.197 37 E C 1.658 178.271 176.600 0.022 0.000 0.913 37 E CA 1.355 57.768 56.400 0.022 0.000 0.995 37 E CB -0.870 28.841 29.700 0.019 0.000 0.991 37 E HN 0.217 nan 8.360 nan 0.000 0.484 38 T N -1.641 112.927 114.554 0.023 0.000 3.107 38 T HA 0.252 4.592 4.350 -0.016 0.000 0.249 38 T C 1.571 176.286 174.700 0.026 0.000 1.096 38 T CA 0.766 62.879 62.100 0.022 0.000 1.012 38 T CB 0.114 68.995 68.868 0.021 0.000 0.977 38 T HN 0.322 nan 8.240 nan 0.000 0.527 39 G N 1.547 110.365 108.800 0.030 0.000 2.219 39 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.271 39 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.271 39 G C 0.104 175.025 174.900 0.034 0.000 0.991 39 G CA 0.629 45.750 45.100 0.035 0.000 0.685 39 G HN 0.649 nan 8.290 nan 0.000 0.531 40 Q N -0.616 119.203 119.800 0.031 0.000 2.256 40 Q HA 0.541 4.872 4.340 -0.016 0.000 0.232 40 Q C 0.636 176.656 176.000 0.034 0.000 0.965 40 Q CA -0.760 55.061 55.803 0.030 0.000 0.908 40 Q CB 1.456 30.209 28.738 0.026 0.000 1.209 40 Q HN 0.144 nan 8.270 nan 0.000 0.489 41 V N 2.312 122.246 119.914 0.033 0.000 2.521 41 V HA 0.028 4.138 4.120 -0.016 0.000 0.286 41 V C 0.304 176.419 176.094 0.035 0.000 1.034 41 V CA -0.080 62.242 62.300 0.036 0.000 1.045 41 V CB 0.380 32.223 31.823 0.034 0.000 0.974 41 V HN 0.493 nan 8.190 nan 0.000 0.480 42 I N 5.116 125.710 120.570 0.040 0.000 2.304 42 I HA 0.645 4.806 4.170 -0.016 0.000 0.291 42 I C 0.713 176.854 176.117 0.040 0.000 1.018 42 I CA 0.607 61.930 61.300 0.038 0.000 1.260 42 I CB 0.163 38.187 38.000 0.040 0.000 1.390 42 I HN 0.910 nan 8.210 nan 0.000 0.475 43 G N 4.750 113.571 108.800 0.035 0.000 2.662 43 G HA2 -0.133 3.818 3.960 -0.016 0.000 0.686 43 G HA3 -0.133 3.818 3.960 -0.016 0.000 0.686 43 G C -0.008 174.913 174.900 0.035 0.000 1.271 43 G CA -0.308 44.813 45.100 0.036 0.000 0.816 43 G HN 0.535 nan 8.290 nan 0.000 0.608 44 T N 0.315 114.890 114.554 0.034 0.000 3.130 44 T HA 0.516 4.856 4.350 -0.016 0.000 0.288 44 T C 0.655 175.376 174.700 0.034 0.000 0.936 44 T CA 1.552 63.670 62.100 0.030 0.000 0.897 44 T CB -0.146 68.737 68.868 0.025 0.000 1.178 44 T HN 1.617 nan 8.240 nan 0.000 0.543 45 T N -0.915 113.663 114.554 0.040 0.000 2.903 45 T HA 0.528 4.868 4.350 -0.016 0.000 0.299 45 T C 0.973 175.710 174.700 0.062 0.000 1.093 45 T CA -0.737 61.391 62.100 0.045 0.000 1.002 45 T CB 1.550 70.442 68.868 0.039 0.000 1.127 45 T HN -0.123 nan 8.240 nan 0.000 0.488 46 I N 1.182 121.796 120.570 0.074 0.000 2.248 46 I HA -0.137 4.024 4.170 -0.016 0.000 0.248 46 I C 2.104 178.292 176.117 0.119 0.000 1.107 46 I CA 1.843 63.208 61.300 0.109 0.000 1.373 46 I CB -0.453 37.625 38.000 0.130 0.000 1.055 46 I HN 0.851 nan 8.210 nan 0.000 0.418 47 E N 0.500 120.749 120.200 0.082 0.000 2.023 47 E HA -0.258 4.083 4.350 -0.016 0.000 0.196 47 E C 2.195 178.829 176.600 0.055 0.000 1.003 47 E CA 2.045 58.480 56.400 0.058 0.000 0.809 47 E CB -0.305 29.414 29.700 0.032 0.000 0.755 47 E HN 0.580 nan 8.360 nan 0.000 0.449 48 E N 0.330 120.560 120.200 0.051 0.000 2.077 48 E HA -0.216 4.125 4.350 -0.016 0.000 0.193 48 E C 2.233 178.870 176.600 0.061 0.000 0.989 48 E CA 0.998 57.426 56.400 0.046 0.000 0.800 48 E CB -0.047 29.676 29.700 0.039 0.000 0.746 48 E HN 0.306 nan 8.360 nan 0.000 0.452 49 Q N -0.191 119.654 119.800 0.076 0.000 2.123 49 Q HA -0.097 4.233 4.340 -0.016 0.000 0.199 49 Q C 2.190 178.260 176.000 0.117 0.000 0.966 49 Q CA 1.485 57.342 55.803 0.089 0.000 0.845 49 Q CB 0.077 28.868 28.738 0.088 0.000 0.907 49 Q HN 0.231 nan 8.270 nan 0.000 0.439 50 T N 0.718 115.360 114.554 0.146 0.000 2.746 50 T HA -0.204 4.137 4.350 -0.016 0.000 0.267 50 T C 1.723 176.495 174.700 0.119 0.000 1.039 50 T CA 1.391 63.604 62.100 0.189 0.000 1.142 50 T CB -0.174 68.832 68.868 0.229 0.000 0.866 50 T HN 0.173 nan 8.240 nan 0.000 0.444 51 Q N 0.926 120.769 119.800 0.073 0.000 2.061 51 Q HA -0.173 4.157 4.340 -0.016 0.000 0.204 51 Q C 2.383 178.420 176.000 0.062 0.000 0.984 51 Q CA 1.728 57.557 55.803 0.043 0.000 0.846 51 Q CB -0.375 28.379 28.738 0.026 0.000 0.902 51 Q HN 0.376 nan 8.270 nan 0.000 0.421 52 Q N -0.734 119.108 119.800 0.070 0.000 2.061 52 Q HA -0.121 4.209 4.340 -0.016 0.000 0.204 52 Q C 1.953 178.009 176.000 0.094 0.000 0.984 52 Q CA 1.875 57.722 55.803 0.073 0.000 0.846 52 Q CB -0.475 28.304 28.738 0.068 0.000 0.902 52 Q HN 0.330 nan 8.270 nan 0.000 0.421 53 V N 0.365 120.349 119.914 0.117 0.000 2.287 53 V HA -0.297 3.813 4.120 -0.016 0.000 0.248 53 V C 2.321 178.509 176.094 0.157 0.000 1.053 53 V CA 1.952 64.338 62.300 0.144 0.000 1.027 53 V CB -0.653 31.279 31.823 0.182 0.000 0.646 53 V HN 0.385 nan 8.190 nan 0.000 0.447 54 L N -0.664 120.650 121.223 0.150 0.000 2.012 54 L HA -0.259 4.072 4.340 -0.016 0.000 0.210 54 L C 2.578 179.571 176.870 0.205 0.000 1.073 54 L CA 1.904 56.847 54.840 0.172 0.000 0.748 54 L CB -0.707 41.373 42.059 0.034 0.000 0.891 54 L HN 0.270 nan 8.230 nan 0.000 0.431 55 K N 0.043 120.519 120.400 0.126 0.000 2.020 55 K HA -0.211 4.100 4.320 -0.016 0.000 0.212 55 K C 2.001 178.646 176.600 0.075 0.000 1.050 55 K CA 1.953 58.294 56.287 0.091 0.000 0.929 55 K CB -0.114 32.423 32.500 0.062 0.000 0.714 55 K HN 0.299 nan 8.250 nan 0.000 0.443 56 N N 0.742 119.494 118.700 0.086 0.000 2.120 56 N HA -0.149 4.581 4.740 -0.016 0.000 0.188 56 N C 1.864 177.416 175.510 0.070 0.000 1.024 56 N CA 1.186 54.281 53.050 0.075 0.000 0.852 56 N CB -0.284 38.255 38.487 0.087 0.000 1.003 56 N HN 0.187 nan 8.380 nan 0.000 0.424 57 I N 0.381 121.018 120.570 0.111 0.000 2.208 57 I HA -0.268 3.893 4.170 -0.016 0.000 0.245 57 I C 2.483 178.576 176.117 -0.040 0.000 1.097 57 I CA 0.958 62.320 61.300 0.104 0.000 1.363 57 I CB -0.256 37.887 38.000 0.238 0.000 1.051 57 I HN 0.092 nan 8.210 nan 0.000 0.413 58 S N 0.295 115.934 115.700 -0.102 0.000 2.353 58 S HA -0.240 4.220 4.470 -0.016 0.000 0.222 58 S C 2.290 176.751 174.600 -0.230 0.000 1.035 58 S CA 1.542 59.512 58.200 -0.383 0.000 1.025 58 S CB -0.360 62.672 63.200 -0.281 0.000 0.902 58 S HN 0.488 nan 8.310 nan 0.000 0.440 59 A N 1.226 123.984 122.820 -0.104 0.000 1.927 59 A HA -0.143 4.168 4.320 -0.016 0.000 0.220 59 A C 2.112 179.657 177.584 -0.064 0.000 1.185 59 A CA 1.962 53.960 52.037 -0.066 0.000 0.639 59 A CB -0.919 18.069 19.000 -0.021 0.000 0.820 59 A HN 0.642 nan 8.150 nan 0.000 0.451 60 I N -0.436 120.104 120.570 -0.050 0.000 2.202 60 I HA -0.245 3.915 4.170 -0.016 0.000 0.242 60 I C 2.388 178.466 176.117 -0.064 0.000 1.091 60 I CA 1.068 62.347 61.300 -0.035 0.000 1.368 60 I CB -0.343 37.660 38.000 0.004 0.000 1.058 60 I HN 0.309 nan 8.210 nan 0.000 0.410 61 L N -0.147 121.008 121.223 -0.114 0.000 2.012 61 L HA -0.248 4.083 4.340 -0.016 0.000 0.210 61 L C 2.645 179.436 176.870 -0.132 0.000 1.073 61 L CA 1.704 56.459 54.840 -0.141 0.000 0.748 61 L CB -1.278 40.626 42.059 -0.258 0.000 0.891 61 L HN 0.258 nan 8.230 nan 0.000 0.431 62 T N -0.764 113.699 114.554 -0.152 0.000 2.622 62 T HA -0.266 4.074 4.350 -0.016 0.000 0.266 62 T C 1.797 176.453 174.700 -0.074 0.000 1.047 62 T CA 1.880 63.911 62.100 -0.115 0.000 1.159 62 T CB -0.226 68.574 68.868 -0.112 0.000 0.863 62 T HN 0.279 nan 8.240 nan 0.000 0.422 63 E N 1.271 121.437 120.200 -0.058 0.000 2.209 63 E HA -0.064 4.277 4.350 -0.016 0.000 0.196 63 E C 1.800 178.380 176.600 -0.033 0.000 0.993 63 E CA 1.176 57.555 56.400 -0.034 0.000 0.819 63 E CB -0.364 29.324 29.700 -0.020 0.000 0.745 63 E HN 0.483 nan 8.360 nan 0.000 0.477 64 A N -0.356 122.438 122.820 -0.044 0.000 2.251 64 A HA 0.380 4.690 4.320 -0.016 0.000 0.209 64 A C 1.455 179.009 177.584 -0.049 0.000 1.187 64 A CA 0.556 52.571 52.037 -0.037 0.000 0.823 64 A CB -0.613 18.369 19.000 -0.032 0.000 0.846 64 A HN 0.433 nan 8.150 nan 0.000 0.486 65 G N -0.441 108.322 108.800 -0.062 0.000 2.351 65 G HA2 -0.086 3.865 3.960 -0.016 0.000 0.297 65 G HA3 -0.086 3.865 3.960 -0.016 0.000 0.297 65 G C 0.135 174.972 174.900 -0.106 0.000 1.054 65 G CA 0.873 45.927 45.100 -0.076 0.000 1.123 65 G HN 1.194 nan 8.290 nan 0.000 0.512 66 T N -0.975 113.512 114.554 -0.112 0.000 2.647 66 T HA 0.695 5.035 4.350 -0.016 0.000 0.295 66 T C -1.395 173.237 174.700 -0.112 0.000 1.126 66 T CA 0.584 62.605 62.100 -0.132 0.000 1.040 66 T CB 1.762 70.573 68.868 -0.096 0.000 1.472 66 T HN 0.827 nan 8.240 nan 0.000 0.500 67 D N -0.674 119.700 120.400 -0.042 0.000 2.626 67 D HA 0.401 5.031 4.640 -0.016 0.000 0.278 67 D C 0.437 176.747 176.300 0.018 0.000 1.211 67 D CA -0.739 53.216 54.000 -0.075 0.000 0.903 67 D CB -0.190 40.604 40.800 -0.010 0.000 1.408 67 D HN 0.312 nan 8.370 nan 0.000 0.454 68 F N 0.664 120.587 119.950 -0.046 0.000 2.147 68 F HA -0.137 4.380 4.527 -0.016 0.000 0.301 68 F C 1.736 177.558 175.800 0.038 0.000 1.084 68 F CA 1.503 59.427 58.000 -0.127 0.000 1.268 68 F CB -0.586 38.166 39.000 -0.413 0.000 1.009 68 F HN 0.401 nan 8.300 nan 0.000 0.486 69 D N -1.880 118.642 120.400 0.203 0.000 2.371 69 D HA -0.108 4.523 4.640 -0.016 0.000 0.221 69 D C 1.046 177.307 176.300 -0.065 0.000 0.986 69 D CA 0.920 54.956 54.000 0.061 0.000 0.899 69 D CB -0.283 40.494 40.800 -0.039 0.000 0.902 69 D HN 0.443 nan 8.370 nan 0.000 0.530 70 H N -0.710 118.417 119.070 0.094 0.000 2.594 70 H HA 0.169 4.716 4.556 -0.016 0.000 0.279 70 H C 0.189 175.565 175.328 0.080 0.000 1.042 70 H CA -0.195 55.889 56.048 0.061 0.000 1.177 70 H CB 0.694 30.469 29.762 0.022 0.000 1.524 70 H HN -0.167 nan 8.280 nan 0.000 0.537 71 V N 1.990 122.047 119.914 0.238 0.000 2.529 71 V HA -0.076 4.034 4.120 -0.016 0.000 0.292 71 V C 1.395 177.558 176.094 0.115 0.000 1.028 71 V CA 0.636 63.062 62.300 0.211 0.000 1.074 71 V CB 1.272 33.329 31.823 0.391 0.000 0.958 71 V HN 0.358 nan 8.190 nan 0.000 0.481 72 V N 3.705 123.649 119.914 0.050 0.000 3.307 72 V HA 0.394 4.505 4.120 -0.016 0.000 0.253 72 V C 0.500 176.595 176.094 0.000 0.000 1.149 72 V CA 1.093 63.404 62.300 0.018 0.000 1.112 72 V CB 0.069 31.890 31.823 -0.003 0.000 0.777 72 V HN 0.850 nan 8.190 nan 0.000 0.464 73 K N 0.986 121.379 120.400 -0.011 0.000 2.570 73 K HA 0.495 4.805 4.320 -0.016 0.000 0.256 73 K C -0.702 175.889 176.600 -0.015 0.000 0.939 73 K CA 0.327 56.600 56.287 -0.023 0.000 0.833 73 K CB 1.709 34.191 32.500 -0.029 0.000 1.318 73 K HN 0.381 nan 8.250 nan 0.000 0.433 74 T N -0.237 114.305 114.554 -0.021 0.000 2.912 74 T HA 0.615 4.955 4.350 -0.016 0.000 0.288 74 T C -0.662 174.004 174.700 -0.055 0.000 1.030 74 T CA -0.649 61.452 62.100 0.001 0.000 1.020 74 T CB 1.709 70.616 68.868 0.065 0.000 1.056 74 T HN 0.380 nan 8.240 nan 0.000 0.480 75 T N 2.006 116.499 114.554 -0.101 0.000 2.772 75 T HA 0.473 4.814 4.350 -0.016 0.000 0.288 75 T C -0.351 174.088 174.700 -0.436 0.000 0.994 75 T CA -0.532 61.389 62.100 -0.298 0.000 0.951 75 T CB 0.000 68.646 68.868 -0.371 0.000 0.933 75 T HN 0.876 nan 8.240 nan 0.000 0.447 76 C N 4.320 123.377 119.300 -0.404 0.000 2.285 76 C HA 0.597 5.048 4.460 -0.016 0.000 0.335 76 C C -0.213 174.480 174.990 -0.496 0.000 1.267 76 C CA -1.077 57.741 59.018 -0.334 0.000 1.762 76 C CB -1.374 26.255 27.740 -0.186 0.000 2.365 76 C HN 0.763 nan 8.230 nan 0.000 0.527 77 F N 3.894 123.796 119.950 -0.079 0.000 2.411 77 F HA 0.625 5.145 4.527 -0.012 0.000 0.352 77 F C 0.045 175.762 175.800 -0.138 0.000 1.123 77 F CA -0.701 57.245 58.000 -0.091 0.000 1.044 77 F CB 0.548 39.520 39.000 -0.047 0.000 1.135 77 F HN 0.223 nan 8.300 nan 0.000 0.461 78 L N 1.818 123.045 121.223 0.007 0.000 2.330 78 L HA 0.435 4.766 4.340 -0.016 0.000 0.271 78 L C 1.135 178.004 176.870 -0.002 0.000 1.013 78 L CA -0.167 54.635 54.840 -0.063 0.000 0.816 78 L CB 2.066 44.039 42.059 -0.143 0.000 1.287 78 L HN 0.645 nan 8.230 nan 0.000 0.435 79 S N -1.244 114.454 115.700 -0.005 0.000 2.501 79 S HA 0.126 4.587 4.470 -0.016 0.000 0.220 79 S C 0.283 174.883 174.600 -0.001 0.000 0.997 79 S CA 0.282 58.483 58.200 0.001 0.000 0.919 79 S CB -0.007 63.196 63.200 0.005 0.000 0.778 79 S HN 0.658 nan 8.310 nan 0.000 0.523 80 D N 0.048 120.447 120.400 -0.002 0.000 2.337 80 D HA 0.284 4.914 4.640 -0.016 0.000 0.238 80 D C 0.263 176.569 176.300 0.012 0.000 1.331 80 D CA -0.497 53.507 54.000 0.005 0.000 0.967 80 D CB 0.733 41.543 40.800 0.016 0.000 1.382 80 D HN 0.025 nan 8.370 nan 0.000 0.549 81 I N 2.198 122.764 120.570 -0.008 0.000 2.479 81 I HA -0.242 3.918 4.170 -0.016 0.000 0.258 81 I C 1.340 177.488 176.117 0.052 0.000 1.165 81 I CA 1.427 62.719 61.300 -0.014 0.000 1.422 81 I CB 0.133 38.084 38.000 -0.082 0.000 1.087 81 I HN 0.328 nan 8.210 nan 0.000 0.441 82 D N 0.406 120.833 120.400 0.046 0.000 2.219 82 D HA -0.145 4.486 4.640 -0.016 0.000 0.205 82 D C 1.565 177.930 176.300 0.109 0.000 0.970 82 D CA 0.918 54.959 54.000 0.068 0.000 0.851 82 D CB -0.321 40.503 40.800 0.040 0.000 0.943 82 D HN 0.386 nan 8.370 nan 0.000 0.488 83 D N -0.296 120.170 120.400 0.111 0.000 2.384 83 D HA -0.126 4.504 4.640 -0.016 0.000 0.222 83 D C 1.604 178.038 176.300 0.222 0.000 0.976 83 D CA 0.017 54.099 54.000 0.137 0.000 0.915 83 D CB -0.292 40.574 40.800 0.111 0.000 0.896 83 D HN 0.192 nan 8.370 nan 0.000 0.523 84 F N 1.385 121.378 119.950 0.073 0.000 2.091 84 F HA -0.282 4.236 4.527 -0.016 0.000 0.299 84 F C 2.144 178.033 175.800 0.149 0.000 1.103 84 F CA 1.108 59.185 58.000 0.128 0.000 1.228 84 F CB -0.369 38.658 39.000 0.046 0.000 0.984 84 F HN -0.177 nan 8.300 nan 0.000 0.477 85 V N 1.716 121.689 119.914 0.098 0.000 2.220 85 V HA -0.263 3.848 4.120 -0.016 0.000 0.246 85 V C -0.236 175.813 176.094 -0.074 0.000 1.049 85 V CA 2.603 64.882 62.300 -0.034 0.000 1.003 85 V CB -2.159 29.683 31.823 0.031 0.000 0.634 85 V HN 0.212 nan 8.190 nan 0.000 0.444 86 P HA -0.210 nan 4.420 nan 0.000 0.216 86 P C 1.774 179.061 177.300 -0.022 0.000 1.150 86 P CA 1.656 64.753 63.100 -0.005 0.000 0.837 86 P CB -0.248 31.476 31.700 0.039 0.000 0.786 87 F N 1.573 121.463 119.950 -0.099 0.000 2.095 87 F HA -0.181 4.341 4.527 -0.008 0.000 0.298 87 F C 1.951 177.653 175.800 -0.163 0.000 1.104 87 F CA 1.593 59.530 58.000 -0.104 0.000 1.232 87 F CB -1.216 37.723 39.000 -0.102 0.000 0.987 87 F HN -0.180 nan 8.300 nan 0.000 0.475 88 N N 0.745 119.045 118.700 -0.667 0.000 2.166 88 N HA -0.184 4.547 4.740 -0.016 0.000 0.186 88 N C 1.767 177.014 175.510 -0.438 0.000 1.019 88 N CA 1.622 54.216 53.050 -0.759 0.000 0.856 88 N CB -0.257 37.813 38.487 -0.696 0.000 0.993 88 N HN 0.542 nan 8.380 nan 0.000 0.426 89 E N -0.177 119.848 120.200 -0.292 0.000 2.110 89 E HA -0.105 4.235 4.350 -0.016 0.000 0.193 89 E C 1.873 178.376 176.600 -0.161 0.000 0.988 89 E CA 0.904 57.198 56.400 -0.176 0.000 0.804 89 E CB 0.189 29.820 29.700 -0.115 0.000 0.745 89 E HN 0.125 nan 8.360 nan 0.000 0.458 90 V N 0.070 119.866 119.914 -0.197 0.000 2.725 90 V HA -0.163 3.948 4.120 -0.016 0.000 0.247 90 V C 1.774 177.764 176.094 -0.173 0.000 1.058 90 V CA 1.022 63.232 62.300 -0.150 0.000 1.080 90 V CB -0.440 31.326 31.823 -0.095 0.000 0.713 90 V HN 0.291 nan 8.190 nan 0.000 0.465 91 Y N 2.119 122.150 120.300 -0.449 0.000 2.114 91 Y HA -0.307 4.234 4.550 -0.015 0.000 0.282 91 Y C 2.391 178.205 175.900 -0.145 0.000 1.165 91 Y CA 1.939 59.822 58.100 -0.362 0.000 1.148 91 Y CB -0.361 37.678 38.460 -0.702 0.000 0.972 91 Y HN 0.177 nan 8.280 nan 0.000 0.504 92 A N -0.845 121.974 122.820 -0.002 0.000 2.172 92 A HA -0.131 4.179 4.320 -0.016 0.000 0.216 92 A C 2.141 179.698 177.584 -0.045 0.000 1.154 92 A CA 1.750 53.807 52.037 0.033 0.000 0.701 92 A CB -1.356 17.641 19.000 -0.006 0.000 0.789 92 A HN 0.638 nan 8.150 nan 0.000 0.465 93 T N -3.451 111.022 114.554 -0.134 0.000 3.035 93 T HA 0.270 4.611 4.350 -0.016 0.000 0.268 93 T C 1.644 176.168 174.700 -0.294 0.000 1.109 93 T CA 1.266 63.270 62.100 -0.160 0.000 1.119 93 T CB -0.101 68.687 68.868 -0.133 0.000 0.900 93 T HN 0.428 nan 8.240 nan 0.000 0.503 94 A N 0.852 123.343 122.820 -0.548 0.000 1.924 94 A HA 0.491 4.802 4.320 -0.016 0.000 0.211 94 A C 0.477 177.397 177.584 -1.107 0.000 1.198 94 A CA -0.103 51.241 52.037 -1.156 0.000 0.657 94 A CB -0.146 17.596 19.000 -2.097 0.000 0.852 94 A HN 0.508 nan 8.150 nan 0.000 0.454 95 F N 0.814 120.459 119.950 -0.507 0.000 2.332 95 F HA 0.401 4.918 4.527 -0.016 0.000 0.368 95 F C 0.982 176.845 175.800 0.106 0.000 1.110 95 F CA -0.546 57.346 58.000 -0.179 0.000 1.087 95 F CB 1.471 40.411 39.000 -0.099 0.000 1.235 95 F HN 0.096 nan 8.300 nan 0.000 0.470 96 K N 0.281 120.752 120.400 0.117 0.000 2.370 96 K HA 0.165 4.475 4.320 -0.016 0.000 0.194 96 K C 0.804 177.333 176.600 -0.119 0.000 1.070 96 K CA 0.616 56.976 56.287 0.121 0.000 0.998 96 K CB 0.566 33.068 32.500 0.004 0.000 0.911 96 K HN 0.573 nan 8.250 nan 0.000 0.533 97 S N 0.356 115.740 115.700 -0.526 0.000 3.889 97 S HA 0.058 4.519 4.470 -0.016 0.000 0.185 97 S C -0.118 173.920 174.600 -0.937 0.000 0.937 97 S CA -0.306 57.517 58.200 -0.628 0.000 0.985 97 S CB -0.253 62.777 63.200 -0.283 0.000 1.299 97 S HN -0.016 nan 8.310 nan 0.000 0.673 98 D N 1.384 121.450 120.400 -0.556 0.000 2.317 98 D HA 0.541 5.171 4.640 -0.016 0.000 0.252 98 D C -1.470 174.584 176.300 -0.411 0.000 1.174 98 D CA -0.065 53.698 54.000 -0.396 0.000 0.866 98 D CB 0.180 40.856 40.800 -0.207 0.000 1.127 98 D HN 0.047 nan 8.370 nan 0.000 0.467 99 F N 3.394 123.358 119.950 0.024 0.000 2.432 99 F HA 0.467 4.985 4.527 -0.015 0.000 0.329 99 F C -1.478 174.311 175.800 -0.018 0.000 1.076 99 F CA -2.260 55.751 58.000 0.019 0.000 1.018 99 F CB 0.578 39.583 39.000 0.009 0.000 1.201 99 F HN 0.202 nan 8.300 nan 0.000 0.489 100 P HA 0.411 nan 4.420 nan 0.000 0.276 100 P C -1.059 176.254 177.300 0.022 0.000 1.244 100 P CA -0.651 62.466 63.100 0.028 0.000 0.801 100 P CB 0.668 32.308 31.700 -0.101 0.000 1.006 101 A N 2.217 125.041 122.820 0.007 0.000 2.445 101 A HA 0.409 4.719 4.320 -0.016 0.000 0.242 101 A C 0.276 177.837 177.584 -0.039 0.000 1.075 101 A CA 0.096 52.127 52.037 -0.011 0.000 0.777 101 A CB -0.184 18.812 19.000 -0.005 0.000 1.013 101 A HN 0.610 nan 8.150 nan 0.000 0.493 102 R N 0.805 121.272 120.500 -0.055 0.000 2.651 102 R HA 0.554 4.884 4.340 -0.016 0.000 0.278 102 R C -1.309 174.943 176.300 -0.080 0.000 1.010 102 R CA -0.271 55.780 56.100 -0.082 0.000 0.896 102 R CB 1.920 32.140 30.300 -0.134 0.000 1.211 102 R HN 0.737 nan 8.270 nan 0.000 0.456 103 S N 1.060 116.700 115.700 -0.100 0.000 2.503 103 S HA 0.801 5.262 4.470 -0.016 0.000 0.301 103 S C -1.394 173.112 174.600 -0.157 0.000 1.087 103 S CA -0.652 57.479 58.200 -0.115 0.000 1.042 103 S CB 1.922 65.057 63.200 -0.109 0.000 1.043 103 S HN 0.665 nan 8.310 nan 0.000 0.489 104 A N 2.198 124.934 122.820 -0.139 0.000 2.446 104 A HA 0.721 5.032 4.320 -0.016 0.000 0.282 104 A C -0.528 176.961 177.584 -0.158 0.000 1.102 104 A CA -0.711 51.237 52.037 -0.147 0.000 0.737 104 A CB 0.566 19.571 19.000 0.008 0.000 1.212 104 A HN 1.024 nan 8.150 nan 0.000 0.434 105 V N -0.321 119.518 119.914 -0.126 0.000 3.102 105 V HA 0.765 4.876 4.120 -0.016 0.000 0.312 105 V C -0.332 175.759 176.094 -0.004 0.000 1.135 105 V CA -0.872 61.393 62.300 -0.058 0.000 1.022 105 V CB 1.839 33.663 31.823 0.002 0.000 1.056 105 V HN 0.871 nan 8.190 nan 0.000 0.436 106 E N 1.467 121.660 120.200 -0.011 0.000 2.081 106 E HA 0.545 4.885 4.350 -0.016 0.000 0.281 106 E C -0.198 176.418 176.600 0.026 0.000 0.986 106 E CA -0.653 55.749 56.400 0.004 0.000 0.796 106 E CB 1.607 31.293 29.700 -0.024 0.000 1.085 106 E HN 0.952 nan 8.360 nan 0.000 0.398 107 V N 1.729 121.669 119.914 0.044 0.000 3.403 107 V HA 0.547 4.657 4.120 -0.016 0.000 0.305 107 V C 1.075 177.157 176.094 -0.020 0.000 1.060 107 V CA 0.379 62.679 62.300 -0.000 0.000 1.053 107 V CB 1.107 32.894 31.823 -0.061 0.000 1.198 107 V HN 0.769 nan 8.190 nan 0.000 0.447 108 A N 0.945 123.742 122.820 -0.038 0.000 1.835 108 A HA 0.290 4.600 4.320 -0.016 0.000 0.213 108 A C 1.435 178.998 177.584 -0.035 0.000 1.210 108 A CA 0.776 52.793 52.037 -0.033 0.000 0.605 108 A CB -0.222 18.757 19.000 -0.036 0.000 0.860 108 A HN 0.864 nan 8.150 nan 0.000 0.447 109 R N -1.691 118.780 120.500 -0.050 0.000 2.837 109 R HA 0.735 5.066 4.340 -0.016 0.000 0.271 109 R C -1.606 174.652 176.300 -0.070 0.000 0.993 109 R CA -0.605 55.467 56.100 -0.047 0.000 0.931 109 R CB 1.673 31.950 30.300 -0.039 0.000 1.206 109 R HN 0.306 nan 8.270 nan 0.000 0.474 110 L N 1.438 122.628 121.223 -0.054 0.000 2.323 110 L HA 0.554 4.884 4.340 -0.016 0.000 0.265 110 L C -2.283 174.560 176.870 -0.044 0.000 1.012 110 L CA -2.615 52.187 54.840 -0.063 0.000 0.820 110 L CB 2.003 44.044 42.059 -0.030 0.000 1.334 110 L HN 0.317 nan 8.230 nan 0.000 0.427 111 P HA -0.058 nan 4.420 nan 0.000 0.263 111 P C -0.337 176.958 177.300 -0.009 0.000 1.168 111 P CA 0.298 63.380 63.100 -0.030 0.000 0.759 111 P CB 0.192 31.873 31.700 -0.030 0.000 0.782 112 K N 1.425 121.822 120.400 -0.004 0.000 3.363 112 K HA -0.294 4.017 4.320 -0.016 0.000 0.313 112 K C -0.025 176.579 176.600 0.006 0.000 1.259 112 K CA 1.137 57.427 56.287 0.005 0.000 0.942 112 K CB -1.663 30.846 32.500 0.014 0.000 1.229 112 K HN 0.635 nan 8.250 nan 0.000 0.440 113 D N -0.590 119.809 120.400 -0.001 0.000 2.837 113 D HA -0.167 4.464 4.640 -0.016 0.000 0.230 113 D C 0.620 176.927 176.300 0.011 0.000 1.152 113 D CA 1.363 55.363 54.000 0.001 0.000 0.736 113 D CB -1.696 39.105 40.800 0.001 0.000 1.084 113 D HN 0.403 nan 8.370 nan 0.000 0.429 114 V N -2.111 117.814 119.914 0.017 0.000 3.484 114 V HA -0.021 4.090 4.120 -0.016 0.000 0.304 114 V C 1.595 177.707 176.094 0.030 0.000 1.116 114 V CA 0.257 62.575 62.300 0.030 0.000 1.187 114 V CB 0.723 32.570 31.823 0.040 0.000 1.062 114 V HN 0.002 nan 8.190 nan 0.000 0.489 115 K N 0.392 120.816 120.400 0.040 0.000 2.356 115 K HA 0.425 4.735 4.320 -0.016 0.000 0.195 115 K C -0.111 176.507 176.600 0.029 0.000 1.037 115 K CA 0.561 56.870 56.287 0.036 0.000 1.014 115 K CB 0.352 32.880 32.500 0.048 0.000 0.815 115 K HN 0.660 nan 8.250 nan 0.000 0.507 116 I N 0.334 120.935 120.570 0.052 0.000 2.743 116 I HA 0.152 4.312 4.170 -0.016 0.000 0.292 116 I C -2.167 174.015 176.117 0.107 0.000 1.343 116 I CA -0.583 60.749 61.300 0.054 0.000 1.038 116 I CB 2.214 40.260 38.000 0.077 0.000 1.311 116 I HN -0.063 nan 8.210 nan 0.000 0.426 117 E N 7.545 127.836 120.200 0.152 0.000 2.263 117 E HA 0.658 4.998 4.350 -0.016 0.000 0.268 117 E C -1.848 174.898 176.600 0.244 0.000 0.884 117 E CA -0.574 55.953 56.400 0.212 0.000 0.766 117 E CB 1.589 31.431 29.700 0.237 0.000 1.196 117 E HN 0.622 nan 8.360 nan 0.000 0.416 118 I N 4.182 124.882 120.570 0.217 0.000 2.465 118 I HA 0.282 4.443 4.170 -0.016 0.000 0.291 118 I C -0.272 175.957 176.117 0.188 0.000 1.014 118 I CA -0.778 60.636 61.300 0.189 0.000 1.093 118 I CB 1.830 39.990 38.000 0.266 0.000 1.267 118 I HN 0.570 nan 8.210 nan 0.000 0.431 119 E N 6.365 126.649 120.200 0.140 0.000 2.202 119 E HA 0.707 5.048 4.350 -0.016 0.000 0.272 119 E C -1.132 175.543 176.600 0.125 0.000 0.951 119 E CA -0.812 55.678 56.400 0.151 0.000 0.813 119 E CB 2.636 32.441 29.700 0.176 0.000 1.151 119 E HN 0.375 nan 8.360 nan 0.000 0.398 120 V N -0.153 119.839 119.914 0.130 0.000 2.962 120 V HA 0.701 4.812 4.120 -0.016 0.000 0.313 120 V C -0.698 175.411 176.094 0.024 0.000 1.099 120 V CA -0.956 61.408 62.300 0.107 0.000 0.971 120 V CB 1.398 33.333 31.823 0.187 0.000 1.028 120 V HN 0.780 nan 8.190 nan 0.000 0.430 121 I N 2.802 123.341 120.570 -0.052 0.000 2.509 121 I HA 0.910 5.071 4.170 -0.016 0.000 0.293 121 I C 0.106 176.145 176.117 -0.130 0.000 1.020 121 I CA -0.692 60.468 61.300 -0.233 0.000 1.088 121 I CB 2.020 39.770 38.000 -0.417 0.000 1.267 121 I HN 1.079 nan 8.210 nan 0.000 0.430 122 A N 4.538 127.272 122.820 -0.143 0.000 2.539 122 A HA 0.581 4.891 4.320 -0.016 0.000 0.296 122 A C -1.104 176.463 177.584 -0.028 0.000 1.073 122 A CA -0.591 51.430 52.037 -0.026 0.000 0.700 122 A CB 1.792 20.809 19.000 0.028 0.000 1.296 122 A HN 0.718 nan 8.150 nan 0.000 0.405 123 E N 1.315 121.540 120.200 0.041 0.000 2.283 123 E HA 0.466 4.807 4.350 -0.016 0.000 0.278 123 E C -0.748 175.845 176.600 -0.012 0.000 1.027 123 E CA -0.459 55.967 56.400 0.042 0.000 0.843 123 E CB 0.619 30.384 29.700 0.109 0.000 1.062 123 E HN 0.596 nan 8.360 nan 0.000 0.401 124 L N 5.142 126.341 121.223 -0.041 0.000 2.453 124 L HA 0.141 4.472 4.340 -0.016 0.000 0.272 124 L C 0.980 177.733 176.870 -0.196 0.000 1.182 124 L CA -0.122 54.659 54.840 -0.098 0.000 0.858 124 L CB 0.109 42.135 42.059 -0.054 0.000 1.120 124 L HN 0.587 nan 8.230 nan 0.000 0.474 125 I N 0.000 120.378 120.570 -0.320 0.000 2.984 125 I HA 0.000 4.161 4.170 -0.016 0.000 0.288 125 I CA 0.000 61.077 61.300 -0.372 0.000 1.566 125 I CB 0.000 37.806 38.000 -0.323 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494