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 2ofm_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 c N 1.253 119.827 118.600 -0.043 0.000 2.536 2 c HA 0.630 5.199 4.570 -0.001 0.000 0.396 2 c C 1.883 175.991 174.090 0.030 0.000 1.279 2 c CA 0.669 56.992 56.329 -0.010 0.000 2.148 2 c CB 0.429 42.938 42.510 -0.003 0.000 2.584 2 c HN 1.128 nan 8.230 nan 0.000 0.579 3 T N -1.933 112.648 114.554 0.043 0.000 3.041 3 T HA 0.188 4.538 4.350 -0.001 0.000 0.276 3 T C 0.063 174.784 174.700 0.034 0.000 0.948 3 T CA -0.056 62.067 62.100 0.038 0.000 0.885 3 T CB 0.129 69.018 68.868 0.034 0.000 1.175 3 T HN 0.540 nan 8.240 nan 0.000 0.529 4 K N 2.724 123.142 120.400 0.031 0.000 2.221 4 K HA 0.475 4.794 4.320 -0.001 0.000 0.258 4 K C -1.165 175.345 176.600 -0.149 0.000 0.944 4 K CA -0.620 55.645 56.287 -0.038 0.000 0.823 4 K CB 1.695 34.186 32.500 -0.015 0.000 1.113 4 K HN 0.090 nan 8.250 nan 0.000 0.431 5 N N 1.814 120.445 118.700 -0.114 0.000 2.645 5 N HA 0.170 4.910 4.740 -0.001 0.000 0.233 5 N C -0.942 174.472 175.510 -0.160 0.000 1.058 5 N CA -0.262 52.709 53.050 -0.132 0.000 0.942 5 N CB 0.458 38.906 38.487 -0.066 0.000 1.210 5 N HN 0.607 nan 8.380 nan 0.000 0.512 6 A N 3.769 126.413 122.820 -0.294 0.000 2.462 6 A HA 0.311 4.631 4.320 -0.001 0.000 0.243 6 A C 0.224 177.753 177.584 -0.093 0.000 1.076 6 A CA -0.227 51.701 52.037 -0.182 0.000 0.773 6 A CB 0.117 18.969 19.000 -0.248 0.000 1.010 6 A HN 0.601 nan 8.150 nan 0.000 0.493 7 I N 1.868 122.416 120.570 -0.037 0.000 2.342 7 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 7 I C 1.014 177.111 176.117 -0.034 0.000 1.010 7 I CA -0.259 61.020 61.300 -0.035 0.000 1.308 7 I CB 0.547 38.541 38.000 -0.011 0.000 1.400 7 I HN 0.732 nan 8.210 nan 0.000 0.488 8 A N 6.290 129.067 122.820 -0.072 0.000 2.407 8 A HA 0.130 4.450 4.320 -0.001 0.000 0.248 8 A C 0.493 178.056 177.584 -0.036 0.000 1.082 8 A CA -0.291 51.683 52.037 -0.105 0.000 0.785 8 A CB 0.165 19.061 19.000 -0.174 0.000 1.020 8 A HN 0.794 nan 8.150 nan 0.000 0.489 9 Q N 0.940 120.724 119.800 -0.028 0.000 2.286 9 Q HA 0.059 4.398 4.340 -0.001 0.000 0.290 9 Q C -0.399 175.657 176.000 0.092 0.000 1.049 9 Q CA 0.402 56.242 55.803 0.063 0.000 0.923 9 Q CB 0.247 29.038 28.738 0.089 0.000 1.183 9 Q HN 0.713 nan 8.270 nan 0.000 0.383 10 T N 3.296 117.903 114.554 0.089 0.000 2.853 10 T HA 0.280 4.629 4.350 -0.001 0.000 0.298 10 T C 0.742 175.503 174.700 0.102 0.000 0.978 10 T CA 0.665 62.815 62.100 0.084 0.000 1.152 10 T CB 0.409 69.317 68.868 0.067 0.000 0.914 10 T HN 0.925 nan 8.240 nan 0.000 0.539 11 G N 2.990 111.854 108.800 0.106 0.000 2.182 11 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 11 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 11 G C -0.031 174.946 174.900 0.129 0.000 1.042 11 G CA -0.485 44.673 45.100 0.096 0.000 0.775 11 G HN 0.758 nan 8.290 nan 0.000 0.501 12 F N 1.391 121.354 119.950 0.023 0.000 2.578 12 F HA 0.422 4.949 4.527 -0.001 0.000 0.381 12 F C 0.457 176.301 175.800 0.074 0.000 1.069 12 F CA -1.132 56.886 58.000 0.031 0.000 1.231 12 F CB 0.673 39.694 39.000 0.035 0.000 1.086 12 F HN 0.131 nan 8.300 nan 0.000 0.564 13 N N 6.406 124.763 118.700 -0.572 0.000 2.589 13 N HA 0.061 4.800 4.740 -0.001 0.000 0.232 13 N C 0.747 175.816 175.510 -0.735 0.000 1.015 13 N CA -0.248 52.528 53.050 -0.458 0.000 0.931 13 N CB 0.726 39.101 38.487 -0.187 0.000 1.150 13 N HN 0.845 nan 8.380 nan 0.000 0.512 14 K N 1.998 122.045 120.400 -0.587 0.000 2.097 14 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 14 K C 0.189 176.884 176.600 0.158 0.000 1.050 14 K CA 1.065 57.243 56.287 -0.182 0.000 0.938 14 K CB 0.201 32.813 32.500 0.187 0.000 0.718 14 K HN 0.149 nan 8.250 nan 0.000 0.442 15 D N 1.227 121.662 120.400 0.059 0.000 2.269 15 D HA -0.044 4.596 4.640 -0.001 0.000 0.208 15 D C 1.563 177.918 176.300 0.091 0.000 0.963 15 D CA 0.945 55.005 54.000 0.101 0.000 0.864 15 D CB 0.135 40.965 40.800 0.049 0.000 0.936 15 D HN 0.322 nan 8.370 nan 0.000 0.505 16 K N -0.557 119.872 120.400 0.048 0.000 2.062 16 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 16 K C 2.043 178.718 176.600 0.125 0.000 1.051 16 K CA 0.531 56.852 56.287 0.056 0.000 0.941 16 K CB -0.153 32.370 32.500 0.038 0.000 0.719 16 K HN 0.156 nan 8.250 nan 0.000 0.440 17 Y N 0.433 120.769 120.300 0.059 0.000 2.163 17 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 17 Y C 0.708 176.638 175.900 0.050 0.000 1.136 17 Y CA 1.350 59.543 58.100 0.155 0.000 1.147 17 Y CB 0.123 38.655 38.460 0.119 0.000 0.987 17 Y HN -0.133 nan 8.280 nan 0.000 0.509 18 F N 1.874 122.023 119.950 0.331 0.000 2.752 18 F HA 0.157 4.683 4.527 -0.001 0.000 0.332 18 F C 0.827 176.674 175.800 0.079 0.000 1.188 18 F CA -0.428 57.698 58.000 0.209 0.000 1.296 18 F CB -0.570 38.561 39.000 0.219 0.000 1.526 18 F HN 0.227 nan 8.300 nan 0.000 0.576 19 N N -0.160 118.602 118.700 0.103 0.000 2.236 19 N HA 0.162 4.901 4.740 -0.001 0.000 0.196 19 N C 1.487 176.993 175.510 -0.006 0.000 1.114 19 N CA 0.636 53.706 53.050 0.034 0.000 0.859 19 N CB 0.449 38.918 38.487 -0.030 0.000 0.982 19 N HN 0.435 nan 8.380 nan 0.000 0.493 20 G N -0.287 108.514 108.800 0.002 0.000 2.175 20 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 20 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 20 G C -0.294 174.552 174.900 -0.090 0.000 0.982 20 G CA 0.301 45.390 45.100 -0.017 0.000 0.641 20 G HN 0.614 nan 8.290 nan 0.000 0.527 21 D N -0.313 119.977 120.400 -0.184 0.000 2.451 21 D HA 0.577 5.216 4.640 -0.001 0.000 0.259 21 D C 0.708 176.792 176.300 -0.360 0.000 1.201 21 D CA -0.276 53.562 54.000 -0.271 0.000 1.028 21 D CB 1.407 42.000 40.800 -0.346 0.000 1.095 21 D HN 0.218 nan 8.370 nan 0.000 0.539 22 V N 1.240 120.909 119.914 -0.408 0.000 2.539 22 V HA 0.338 4.458 4.120 -0.001 0.000 0.292 22 V C -0.537 175.151 176.094 -0.676 0.000 1.045 22 V CA -0.494 61.518 62.300 -0.481 0.000 0.945 22 V CB 1.147 32.674 31.823 -0.493 0.000 0.993 22 V HN 0.464 nan 8.190 nan 0.000 0.464 23 W N 3.020 124.009 121.300 -0.519 0.000 2.529 23 W HA 0.629 5.289 4.660 -0.000 0.000 0.321 23 W C -0.901 175.279 176.519 -0.565 0.000 1.047 23 W CA -0.530 56.554 57.345 -0.435 0.000 1.216 23 W CB 1.353 30.629 29.460 -0.307 0.000 1.357 23 W HN 0.454 nan 8.180 nan 0.000 0.489 24 Y N 1.859 122.236 120.300 0.129 0.000 2.342 24 Y HA 0.437 4.986 4.550 -0.001 0.000 0.334 24 Y C 0.338 176.280 175.900 0.069 0.000 1.067 24 Y CA -1.240 56.841 58.100 -0.032 0.000 1.128 24 Y CB 0.803 39.218 38.460 -0.076 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.153 123.172 119.914 0.175 0.000 2.470 25 V HA 0.026 4.145 4.120 -0.001 0.000 0.276 25 V C 0.877 177.120 176.094 0.247 0.000 1.040 25 V CA 0.663 63.081 62.300 0.197 0.000 1.008 25 V CB 0.614 32.532 31.823 0.159 0.000 0.990 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.311 115.019 114.554 0.257 0.000 3.023 26 T HA 0.224 4.574 4.350 -0.001 0.000 0.249 26 T C 0.146 175.005 174.700 0.265 0.000 1.050 26 T CA 0.094 62.341 62.100 0.245 0.000 1.088 26 T CB 0.185 69.186 68.868 0.222 0.000 0.946 26 T HN 0.649 nan 8.240 nan 0.000 0.480 27 D N -0.080 120.515 120.400 0.324 0.000 2.736 27 D HA 0.551 5.191 4.640 -0.001 0.000 0.223 27 D C -1.519 175.080 176.300 0.500 0.000 1.231 27 D CA -0.874 53.336 54.000 0.351 0.000 0.818 27 D CB 1.563 42.579 40.800 0.361 0.000 1.587 27 D HN 0.459 nan 8.370 nan 0.000 0.463 28 Y N -0.058 120.408 120.300 0.277 0.000 2.644 28 Y HA 0.850 5.399 4.550 -0.001 0.000 0.338 28 Y C -2.158 173.532 175.900 -0.350 0.000 1.119 28 Y CA -1.524 56.635 58.100 0.098 0.000 1.060 28 Y CB 1.288 39.756 38.460 0.014 0.000 1.294 28 Y HN 0.415 nan 8.280 nan 0.000 0.472 29 L N 2.777 123.735 121.223 -0.441 0.000 2.528 29 L HA 0.472 4.811 4.340 -0.001 0.000 0.267 29 L C -1.878 174.928 176.870 -0.108 0.000 0.961 29 L CA -0.284 54.179 54.840 -0.628 0.000 0.866 29 L CB 1.695 42.957 42.059 -1.328 0.000 1.248 29 L HN 0.857 nan 8.230 nan 0.000 0.404 30 D N 4.237 124.627 120.400 -0.018 0.000 2.233 30 D HA 0.294 4.933 4.640 -0.001 0.000 0.240 30 D C 0.963 177.245 176.300 -0.030 0.000 1.074 30 D CA -0.267 53.726 54.000 -0.011 0.000 0.838 30 D CB 1.755 42.551 40.800 -0.006 0.000 1.124 30 D HN 0.676 nan 8.370 nan 0.000 0.475 31 L N 2.253 123.474 121.223 -0.003 0.000 2.291 31 L HA -0.007 4.332 4.340 -0.001 0.000 0.214 31 L C 0.672 177.530 176.870 -0.020 0.000 1.120 31 L CA 0.870 55.717 54.840 0.011 0.000 0.799 31 L CB -0.015 42.083 42.059 0.064 0.000 0.925 31 L HN 0.327 nan 8.230 nan 0.000 0.446 32 E N 0.871 121.045 120.200 -0.042 0.000 2.261 32 E HA 0.116 4.465 4.350 -0.001 0.000 0.239 32 E C -1.608 174.958 176.600 -0.058 0.000 0.991 32 E CA -1.679 54.690 56.400 -0.052 0.000 0.847 32 E CB 0.957 30.616 29.700 -0.067 0.000 1.223 32 E HN 0.082 nan 8.360 nan 0.000 0.446 33 P HA -0.168 nan 4.420 nan 0.000 0.219 33 P C 0.394 177.668 177.300 -0.043 0.000 1.146 33 P CA 1.008 64.086 63.100 -0.036 0.000 0.808 33 P CB 0.401 32.076 31.700 -0.042 0.000 0.779 34 D N -0.268 120.101 120.400 -0.053 0.000 2.371 34 D HA -0.079 4.561 4.640 -0.001 0.000 0.221 34 D C 1.146 177.392 176.300 -0.090 0.000 0.986 34 D CA 0.676 54.641 54.000 -0.059 0.000 0.899 34 D CB -0.439 40.332 40.800 -0.048 0.000 0.902 34 D HN 0.158 nan 8.370 nan 0.000 0.530 35 D N -0.174 120.158 120.400 -0.115 0.000 2.234 35 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 35 D C 0.617 176.773 176.300 -0.241 0.000 0.962 35 D CA 0.368 54.271 54.000 -0.162 0.000 0.855 35 D CB 0.680 41.377 40.800 -0.172 0.000 0.951 35 D HN 0.050 nan 8.370 nan 0.000 0.500 36 V N 0.668 120.427 119.914 -0.258 0.000 2.656 36 V HA 0.409 4.528 4.120 -0.001 0.000 0.307 36 V C -2.572 173.350 176.094 -0.287 0.000 1.051 36 V CA -2.332 59.706 62.300 -0.436 0.000 0.893 36 V CB 2.248 33.695 31.823 -0.627 0.000 0.999 36 V HN -0.194 nan 8.190 nan 0.000 0.426 37 P HA 0.226 nan 4.420 nan 0.000 0.268 37 P C 0.200 177.517 177.300 0.028 0.000 1.208 37 P CA 0.003 63.050 63.100 -0.089 0.000 0.777 37 P CB 0.454 32.159 31.700 0.008 0.000 0.875 38 K N 0.848 121.294 120.400 0.077 0.000 2.209 38 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 38 K C 0.467 177.168 176.600 0.168 0.000 1.048 38 K CA 1.131 57.492 56.287 0.123 0.000 0.940 38 K CB 0.065 32.596 32.500 0.052 0.000 0.729 38 K HN 0.336 nan 8.250 nan 0.000 0.451 39 R N 0.216 120.802 120.500 0.144 0.000 2.360 39 R HA 0.328 4.667 4.340 -0.001 0.000 0.318 39 R C -1.295 175.121 176.300 0.193 0.000 0.950 39 R CA -0.439 55.744 56.100 0.138 0.000 0.837 39 R CB 0.909 31.251 30.300 0.071 0.000 1.165 39 R HN 0.036 nan 8.270 nan 0.000 0.458 40 Y N 0.158 120.433 120.300 -0.041 0.000 2.638 40 Y HA 0.425 4.975 4.550 -0.001 0.000 0.335 40 Y C -1.109 174.693 175.900 -0.163 0.000 1.155 40 Y CA -0.604 57.400 58.100 -0.160 0.000 1.046 40 Y CB 2.149 40.471 38.460 -0.230 0.000 1.303 40 Y HN 0.564 nan 8.280 nan 0.000 0.460 41 c N 2.486 120.730 118.600 -0.593 0.000 2.880 41 c HA 0.985 5.554 4.570 -0.001 0.000 0.320 41 c C -0.861 173.121 174.090 -0.179 0.000 1.176 41 c CA -0.651 55.512 56.329 -0.277 0.000 1.390 41 c CB 0.932 43.218 42.510 -0.374 0.000 1.846 41 c HN 0.881 nan 8.230 nan 0.000 0.478 42 A N 1.365 124.281 122.820 0.161 0.000 2.604 42 A HA 1.033 5.352 4.320 -0.001 0.000 0.295 42 A C -1.155 176.476 177.584 0.079 0.000 1.067 42 A CA 0.134 52.254 52.037 0.137 0.000 0.683 42 A CB 1.393 20.423 19.000 0.051 0.000 1.281 42 A HN 2.148 nan 8.150 nan 0.000 0.407 43 A N 0.349 123.192 122.820 0.038 0.000 2.609 43 A HA 0.886 5.206 4.320 -0.001 0.000 0.291 43 A C -1.147 176.415 177.584 -0.038 0.000 1.096 43 A CA -0.038 51.915 52.037 -0.140 0.000 0.684 43 A CB 1.009 19.733 19.000 -0.460 0.000 1.282 43 A HN 2.344 nan 8.150 nan 0.000 0.412 44 L N -1.930 119.240 121.223 -0.089 0.000 2.409 44 L HA 1.054 5.394 4.340 -0.001 0.000 0.255 44 L C -0.362 176.483 176.870 -0.042 0.000 1.027 44 L CA -0.970 53.861 54.840 -0.016 0.000 0.834 44 L CB 1.983 44.030 42.059 -0.020 0.000 1.426 44 L HN 1.282 nan 8.230 nan 0.000 0.411 45 A N 0.959 123.787 122.820 0.013 0.000 2.337 45 A HA 0.974 5.293 4.320 -0.001 0.000 0.329 45 A C -0.525 177.103 177.584 0.073 0.000 1.146 45 A CA -0.122 51.912 52.037 -0.005 0.000 0.800 45 A CB 1.539 20.537 19.000 -0.003 0.000 1.220 45 A HN 1.333 nan 8.150 nan 0.000 0.472 46 A N 1.099 123.959 122.820 0.066 0.000 2.359 46 A HA 0.924 5.244 4.320 -0.001 0.000 0.303 46 A C 0.017 177.747 177.584 0.245 0.000 1.066 46 A CA 0.129 52.283 52.037 0.196 0.000 0.730 46 A CB 1.235 20.248 19.000 0.022 0.000 1.211 46 A HN 2.467 nan 8.150 nan 0.000 0.439 47 G N 0.121 109.150 108.800 0.381 0.000 2.340 47 G HA2 0.641 4.600 3.960 -0.001 0.000 0.299 47 G HA3 0.641 4.600 3.960 -0.001 0.000 0.299 47 G C -0.618 174.395 174.900 0.188 0.000 1.291 47 G CA 0.228 45.492 45.100 0.274 0.000 0.841 47 G HN 1.402 nan 8.290 nan 0.000 0.500 48 T N -1.787 112.835 114.554 0.113 0.000 2.902 48 T HA 0.799 5.148 4.350 -0.001 0.000 0.283 48 T C -0.066 174.663 174.700 0.047 0.000 1.009 48 T CA 0.078 62.213 62.100 0.058 0.000 1.051 48 T CB 1.898 70.788 68.868 0.036 0.000 0.999 48 T HN 1.892 nan 8.240 nan 0.000 0.474 49 A N 1.678 124.519 122.820 0.035 0.000 2.335 49 A HA 0.713 5.032 4.320 -0.001 0.000 0.304 49 A C 0.622 178.217 177.584 0.018 0.000 1.118 49 A CA -0.522 51.532 52.037 0.029 0.000 0.757 49 A CB 0.874 19.895 19.000 0.034 0.000 1.188 49 A HN 1.786 nan 8.150 nan 0.000 0.460 50 S N 1.757 117.466 115.700 0.015 0.000 3.559 50 S HA -0.072 4.397 4.470 -0.001 0.000 0.369 50 S C 1.518 176.121 174.600 0.006 0.000 0.987 50 S CA 1.887 60.093 58.200 0.010 0.000 1.187 50 S CB -1.312 61.894 63.200 0.010 0.000 0.914 50 S HN 2.989 nan 8.310 nan 0.000 0.480 51 G N -0.321 108.482 108.800 0.005 0.000 2.199 51 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.254 51 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.254 51 G C -0.158 174.733 174.900 -0.015 0.000 0.982 51 G CA 0.586 45.685 45.100 -0.002 0.000 0.632 51 G HN 0.831 nan 8.290 nan 0.000 0.529 52 K N 0.367 120.758 120.400 -0.015 0.000 2.138 52 K HA 0.693 5.012 4.320 -0.001 0.000 0.263 52 K C 0.498 177.063 176.600 -0.058 0.000 0.965 52 K CA -0.890 55.379 56.287 -0.031 0.000 0.868 52 K CB 1.753 34.246 32.500 -0.011 0.000 1.083 52 K HN 0.165 nan 8.250 nan 0.000 0.443 53 L N 3.175 124.316 121.223 -0.136 0.000 2.410 53 L HA 0.179 4.518 4.340 -0.001 0.000 0.273 53 L C 0.244 177.081 176.870 -0.054 0.000 1.152 53 L CA 0.062 54.758 54.840 -0.239 0.000 0.855 53 L CB 0.008 41.694 42.059 -0.622 0.000 1.129 53 L HN 0.382 nan 8.230 nan 0.000 0.463 54 K N 3.209 123.648 120.400 0.065 0.000 2.426 54 K HA 0.537 4.856 4.320 -0.001 0.000 0.251 54 K C -1.126 175.640 176.600 0.278 0.000 0.941 54 K CA -0.698 55.683 56.287 0.157 0.000 0.808 54 K CB 2.833 35.410 32.500 0.129 0.000 1.265 54 K HN 0.523 nan 8.250 nan 0.000 0.432 55 E N 0.630 121.002 120.200 0.286 0.000 2.292 55 E HA 0.611 4.960 4.350 -0.001 0.000 0.272 55 E C -1.645 175.107 176.600 0.254 0.000 0.881 55 E CA -0.730 55.847 56.400 0.296 0.000 0.754 55 E CB 1.901 31.823 29.700 0.370 0.000 1.201 55 E HN 0.649 nan 8.360 nan 0.000 0.425 56 A N 4.863 127.805 122.820 0.204 0.000 2.330 56 A HA 0.689 5.008 4.320 -0.001 0.000 0.327 56 A C -1.135 176.568 177.584 0.199 0.000 1.155 56 A CA -0.624 51.540 52.037 0.212 0.000 0.803 56 A CB 0.555 19.663 19.000 0.179 0.000 1.208 56 A HN 0.593 nan 8.150 nan 0.000 0.477 57 L N 1.529 122.890 121.223 0.230 0.000 2.342 57 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 57 L C -1.096 175.935 176.870 0.268 0.000 1.008 57 L CA -0.791 54.151 54.840 0.169 0.000 0.818 57 L CB 1.928 44.011 42.059 0.039 0.000 1.296 57 L HN 0.775 nan 8.230 nan 0.000 0.427 58 Y N 3.421 123.733 120.300 0.020 0.000 2.329 58 Y HA 0.442 4.991 4.550 -0.001 0.000 0.328 58 Y C -0.816 175.098 175.900 0.023 0.000 0.992 58 Y CA -0.726 57.262 58.100 -0.186 0.000 1.151 58 Y CB 0.805 39.132 38.460 -0.221 0.000 1.150 58 Y HN 0.579 nan 8.280 nan 0.000 0.450 59 H N 5.015 123.796 119.070 -0.481 0.000 2.690 59 H HA 0.599 5.154 4.556 -0.001 0.000 0.368 59 H C -1.786 173.238 175.328 -0.507 0.000 1.150 59 H CA -0.765 55.013 56.048 -0.449 0.000 1.174 59 H CB 2.043 31.708 29.762 -0.162 0.000 1.684 59 H HN 0.702 nan 8.280 nan 0.000 0.538 60 Y N -0.276 119.517 120.300 -0.845 0.000 2.705 60 Y HA 0.407 4.956 4.550 -0.001 0.000 0.332 60 Y C -1.613 173.791 175.900 -0.827 0.000 1.221 60 Y CA -1.389 56.285 58.100 -0.710 0.000 1.059 60 Y CB 1.040 39.139 38.460 -0.602 0.000 1.298 60 Y HN 0.562 nan 8.280 nan 0.000 0.459 61 D N 2.838 123.032 120.400 -0.343 0.000 2.373 61 D HA 0.326 4.966 4.640 -0.001 0.000 0.227 61 D C -2.032 174.211 176.300 -0.094 0.000 1.091 61 D CA -2.506 51.368 54.000 -0.210 0.000 0.840 61 D CB 2.072 42.957 40.800 0.141 0.000 1.060 61 D HN 0.427 nan 8.370 nan 0.000 0.502 62 P HA -0.066 nan 4.420 nan 0.000 0.230 62 P C 0.799 178.124 177.300 0.042 0.000 1.158 62 P CA 0.515 63.586 63.100 -0.047 0.000 0.769 62 P CB 0.733 32.350 31.700 -0.138 0.000 0.807 63 K N -0.405 120.015 120.400 0.033 0.000 2.190 63 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 63 K C 2.135 178.762 176.600 0.046 0.000 1.045 63 K CA 1.746 58.057 56.287 0.040 0.000 0.976 63 K CB -1.272 31.250 32.500 0.036 0.000 0.849 63 K HN 0.231 nan 8.250 nan 0.000 0.468 64 T N -0.525 114.063 114.554 0.058 0.000 3.014 64 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 64 T C 0.570 175.293 174.700 0.038 0.000 1.078 64 T CA 0.441 62.572 62.100 0.051 0.000 1.135 64 T CB 0.070 68.979 68.868 0.068 0.000 0.895 64 T HN 0.111 nan 8.240 nan 0.000 0.480 65 Q N -0.321 119.517 119.800 0.063 0.000 2.424 65 Q HA -0.135 4.205 4.340 -0.001 0.000 0.234 65 Q C -1.064 174.906 176.000 -0.049 0.000 0.748 65 Q CA 1.042 56.864 55.803 0.033 0.000 1.286 65 Q CB -2.713 26.010 28.738 -0.025 0.000 1.494 65 Q HN 0.578 nan 8.270 nan 0.000 0.683 66 D N 1.911 122.299 120.400 -0.020 0.000 2.412 66 D HA 0.242 4.881 4.640 -0.001 0.000 0.257 66 D C 0.090 176.193 176.300 -0.328 0.000 1.217 66 D CA 0.851 54.766 54.000 -0.141 0.000 0.897 66 D CB 0.552 41.427 40.800 0.125 0.000 1.132 66 D HN 0.072 nan 8.370 nan 0.000 0.493 67 T N 2.020 116.107 114.554 -0.778 0.000 2.907 67 T HA 0.715 5.065 4.350 -0.001 0.000 0.292 67 T C -0.542 173.438 174.700 -1.200 0.000 1.043 67 T CA -0.646 60.992 62.100 -0.770 0.000 1.003 67 T CB 0.987 69.590 68.868 -0.443 0.000 1.084 67 T HN 0.118 nan 8.240 nan 0.000 0.483 68 F N 0.725 120.358 119.950 -0.528 0.000 2.622 68 F HA 0.500 5.027 4.527 -0.000 0.000 0.318 68 F C -1.262 174.324 175.800 -0.357 0.000 1.135 68 F CA -1.066 56.692 58.000 -0.403 0.000 1.015 68 F CB 1.510 40.098 39.000 -0.686 0.000 1.275 68 F HN 0.492 nan 8.300 nan 0.000 0.457 69 Y N 1.457 121.887 120.300 0.216 0.000 2.468 69 Y HA 0.596 5.145 4.550 -0.001 0.000 0.342 69 Y C -0.503 175.528 175.900 0.218 0.000 1.021 69 Y CA -0.803 57.441 58.100 0.240 0.000 1.079 69 Y CB 1.887 40.473 38.460 0.210 0.000 1.226 69 Y HN 0.431 nan 8.280 nan 0.000 0.460 70 D N 1.530 122.153 120.400 0.371 0.000 2.990 70 D HA 0.361 5.000 4.640 -0.001 0.000 0.227 70 D C -1.531 174.959 176.300 0.317 0.000 1.249 70 D CA -0.332 53.855 54.000 0.312 0.000 0.891 70 D CB 3.209 44.109 40.800 0.166 0.000 1.647 70 D HN 0.319 nan 8.370 nan 0.000 0.530 71 V N 0.882 120.984 119.914 0.315 0.000 2.919 71 V HA 0.767 4.886 4.120 -0.001 0.000 0.316 71 V C -0.988 175.291 176.094 0.308 0.000 1.077 71 V CA -0.024 62.443 62.300 0.279 0.000 0.977 71 V CB 2.034 33.978 31.823 0.202 0.000 1.039 71 V HN 0.656 nan 8.190 nan 0.000 0.441 72 S N 3.212 119.077 115.700 0.273 0.000 2.533 72 S HA 0.399 4.868 4.470 -0.001 0.000 0.271 72 S C -1.137 173.562 174.600 0.165 0.000 1.143 72 S CA -0.637 57.703 58.200 0.233 0.000 0.891 72 S CB 1.699 65.060 63.200 0.268 0.000 1.105 72 S HN 0.890 nan 8.310 nan 0.000 0.468 73 E N 2.215 122.481 120.200 0.109 0.000 2.259 73 E HA 0.409 4.759 4.350 -0.001 0.000 0.281 73 E C -1.119 175.517 176.600 0.060 0.000 1.027 73 E CA -0.471 55.972 56.400 0.072 0.000 0.838 73 E CB 0.525 30.251 29.700 0.043 0.000 1.066 73 E HN 0.489 nan 8.360 nan 0.000 0.401 74 L N 4.238 125.488 121.223 0.045 0.000 2.292 74 L HA 0.263 4.602 4.340 -0.001 0.000 0.284 74 L C 0.403 177.294 176.870 0.034 0.000 1.065 74 L CA -0.806 54.063 54.840 0.049 0.000 0.806 74 L CB 1.258 43.328 42.059 0.019 0.000 1.175 74 L HN 0.459 nan 8.230 nan 0.000 0.431 75 Q N 2.237 122.066 119.800 0.048 0.000 2.259 75 Q HA 0.381 4.720 4.340 -0.001 0.000 0.246 75 Q C -0.695 175.368 176.000 0.104 0.000 0.920 75 Q CA -0.593 55.231 55.803 0.035 0.000 0.895 75 Q CB 2.720 31.445 28.738 -0.023 0.000 1.220 75 Q HN 0.360 nan 8.270 nan 0.000 0.439 76 V N 3.266 123.223 119.914 0.071 0.000 2.383 76 V HA 0.057 4.176 4.120 -0.001 0.000 0.275 76 V C 0.888 176.925 176.094 -0.095 0.000 1.036 76 V CA -0.251 62.067 62.300 0.030 0.000 0.889 76 V CB 1.228 33.090 31.823 0.065 0.000 0.985 76 V HN 0.711 nan 8.190 nan 0.000 0.459 77 E N 2.606 122.680 120.200 -0.211 0.000 2.166 77 E HA 0.120 4.470 4.350 -0.001 0.000 0.192 77 E C 0.751 177.242 176.600 -0.182 0.000 0.967 77 E CA 0.822 57.112 56.400 -0.183 0.000 0.840 77 E CB 0.521 30.106 29.700 -0.192 0.000 0.795 77 E HN 0.819 nan 8.360 nan 0.000 0.470 78 S N -0.659 114.881 115.700 -0.266 0.000 2.655 78 S HA 0.313 4.782 4.470 -0.001 0.000 0.266 78 S C -0.968 173.484 174.600 -0.248 0.000 1.149 78 S CA -1.025 57.060 58.200 -0.191 0.000 0.818 78 S CB 0.941 64.052 63.200 -0.149 0.000 1.130 78 S HN 0.028 nan 8.310 nan 0.000 0.476 79 L N 2.213 123.374 121.223 -0.105 0.000 2.534 79 L HA 0.529 4.869 4.340 -0.001 0.000 0.271 79 L C 1.386 178.194 176.870 -0.103 0.000 1.178 79 L CA 2.325 57.169 54.840 0.007 0.000 0.907 79 L CB -0.505 41.616 42.059 0.104 0.000 1.164 79 L HN 1.677 nan 8.230 nan 0.000 0.482 80 G N 3.291 112.003 108.800 -0.146 0.000 2.176 80 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 80 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 80 G C 0.415 174.895 174.900 -0.700 0.000 0.979 80 G CA 0.361 45.133 45.100 -0.547 0.000 0.641 80 G HN 0.589 nan 8.290 nan 0.000 0.530 81 K N -0.161 119.616 120.400 -1.039 0.000 2.507 81 K HA 0.638 4.957 4.320 -0.001 0.000 0.252 81 K C -1.317 174.583 176.600 -1.167 0.000 0.943 81 K CA -0.654 55.125 56.287 -0.846 0.000 0.808 81 K CB 1.484 33.716 32.500 -0.446 0.000 1.142 81 K HN 0.180 nan 8.250 nan 0.000 0.426 82 Y N -0.278 119.750 120.300 -0.453 0.000 2.576 82 Y HA 0.393 4.943 4.550 -0.000 0.000 0.346 82 Y C 0.103 175.855 175.900 -0.246 0.000 1.018 82 Y CA -0.945 56.923 58.100 -0.386 0.000 1.050 82 Y CB 2.422 40.547 38.460 -0.559 0.000 1.280 82 Y HN 0.306 nan 8.280 nan 0.000 0.474 83 T N 1.921 116.475 114.554 0.001 0.000 2.792 83 T HA 0.703 5.052 4.350 -0.001 0.000 0.280 83 T C -0.708 173.980 174.700 -0.019 0.000 0.990 83 T CA -0.695 61.406 62.100 0.002 0.000 0.960 83 T CB 0.872 69.697 68.868 -0.073 0.000 0.939 83 T HN 0.705 nan 8.240 nan 0.000 0.439 84 A N 4.121 126.869 122.820 -0.120 0.000 2.399 84 A HA 0.480 4.800 4.320 -0.001 0.000 0.327 84 A C 0.095 177.642 177.584 -0.061 0.000 1.367 84 A CA -0.842 51.048 52.037 -0.246 0.000 0.842 84 A CB 0.114 18.525 19.000 -0.982 0.000 1.142 84 A HN 0.719 nan 8.150 nan 0.000 0.495 85 N N 2.728 121.439 118.700 0.018 0.000 2.405 85 N HA 0.362 5.102 4.740 -0.001 0.000 0.260 85 N C -0.679 174.867 175.510 0.061 0.000 1.152 85 N CA 0.455 53.506 53.050 0.001 0.000 0.948 85 N CB 0.489 38.947 38.487 -0.048 0.000 1.111 85 N HN 0.611 nan 8.380 nan 0.000 0.485 86 F N 0.468 120.510 119.950 0.153 0.000 2.432 86 F HA 0.588 5.114 4.527 -0.001 0.000 0.329 86 F C 0.309 176.208 175.800 0.164 0.000 1.076 86 F CA -1.322 56.794 58.000 0.194 0.000 1.018 86 F CB 0.888 40.074 39.000 0.310 0.000 1.201 86 F HN 0.160 nan 8.300 nan 0.000 0.489 87 K N 1.656 122.287 120.400 0.384 0.000 2.221 87 K HA 0.423 4.742 4.320 -0.001 0.000 0.258 87 K C -1.165 175.665 176.600 0.383 0.000 0.944 87 K CA -1.008 55.455 56.287 0.293 0.000 0.823 87 K CB 2.354 34.962 32.500 0.181 0.000 1.113 87 K HN 0.780 nan 8.250 nan 0.000 0.431 88 K N 2.774 123.386 120.400 0.353 0.000 2.276 88 K HA 0.183 4.502 4.320 -0.001 0.000 0.283 88 K C -0.445 176.301 176.600 0.243 0.000 1.044 88 K CA -0.598 55.884 56.287 0.326 0.000 0.944 88 K CB 0.905 33.596 32.500 0.318 0.000 1.012 88 K HN 0.643 nan 8.250 nan 0.000 0.472 89 V N 0.412 120.473 119.914 0.245 0.000 3.102 89 V HA 0.444 4.564 4.120 -0.001 0.000 0.312 89 V C -0.533 175.664 176.094 0.173 0.000 1.135 89 V CA -1.077 61.328 62.300 0.174 0.000 1.022 89 V CB 1.631 33.537 31.823 0.137 0.000 1.056 89 V HN 0.937 nan 8.190 nan 0.000 0.436 90 D N 1.358 121.810 120.400 0.087 0.000 2.440 90 D HA 0.184 4.824 4.640 -0.001 0.000 0.269 90 D C 1.095 177.309 176.300 -0.144 0.000 1.249 90 D CA 0.043 54.072 54.000 0.048 0.000 1.055 90 D CB 0.718 41.531 40.800 0.021 0.000 1.104 90 D HN 0.826 nan 8.370 nan 0.000 0.561 91 K N -0.703 119.530 120.400 -0.278 0.000 2.283 91 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 91 K C 0.602 176.964 176.600 -0.397 0.000 1.048 91 K CA 0.830 56.710 56.287 -0.678 0.000 0.948 91 K CB -0.308 31.898 32.500 -0.490 0.000 0.742 91 K HN 0.124 nan 8.250 nan 0.000 0.458 92 N N 0.450 119.028 118.700 -0.203 0.000 2.398 92 N HA 0.051 4.790 4.740 -0.001 0.000 0.188 92 N C 0.770 176.229 175.510 -0.085 0.000 1.122 92 N CA 0.948 53.923 53.050 -0.126 0.000 0.866 92 N CB 0.998 39.439 38.487 -0.078 0.000 0.970 92 N HN 0.579 nan 8.380 nan 0.000 0.462 93 G N 0.241 108.993 108.800 -0.080 0.000 2.175 93 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 93 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 93 G C -0.161 174.746 174.900 0.012 0.000 0.982 93 G CA -0.449 44.639 45.100 -0.020 0.000 0.641 93 G HN 0.286 nan 8.290 nan 0.000 0.527 94 N N 0.479 119.183 118.700 0.007 0.000 2.520 94 N HA 0.347 5.086 4.740 -0.001 0.000 0.273 94 N C 0.483 176.023 175.510 0.049 0.000 1.155 94 N CA -0.030 53.035 53.050 0.024 0.000 0.967 94 N CB 1.881 40.377 38.487 0.015 0.000 1.092 94 N HN 0.087 nan 8.380 nan 0.000 0.457 95 V N 3.109 123.057 119.914 0.056 0.000 2.508 95 V HA 0.024 4.144 4.120 -0.001 0.000 0.281 95 V C 1.422 177.563 176.094 0.078 0.000 1.041 95 V CA 0.330 62.676 62.300 0.076 0.000 1.016 95 V CB 0.705 32.570 31.823 0.069 0.000 0.984 95 V HN 0.655 nan 8.190 nan 0.000 0.478 96 K N 3.263 123.725 120.400 0.103 0.000 2.287 96 K HA 0.294 4.614 4.320 -0.001 0.000 0.199 96 K C -0.331 176.335 176.600 0.110 0.000 1.061 96 K CA 0.457 56.806 56.287 0.103 0.000 0.976 96 K CB 0.879 33.451 32.500 0.121 0.000 0.898 96 K HN 0.488 nan 8.250 nan 0.000 0.492 97 V N 1.680 121.674 119.914 0.133 0.000 2.524 97 V HA 0.381 4.500 4.120 -0.001 0.000 0.297 97 V C -0.508 175.655 176.094 0.115 0.000 1.035 97 V CA -1.276 61.099 62.300 0.124 0.000 0.867 97 V CB 1.310 33.226 31.823 0.155 0.000 1.004 97 V HN 0.233 nan 8.190 nan 0.000 0.426 98 A N 4.207 127.073 122.820 0.077 0.000 2.429 98 A HA 0.549 4.868 4.320 -0.001 0.000 0.242 98 A C 0.392 177.999 177.584 0.038 0.000 1.088 98 A CA -0.118 51.955 52.037 0.060 0.000 0.784 98 A CB 0.319 19.343 19.000 0.040 0.000 1.038 98 A HN 0.832 nan 8.150 nan 0.000 0.501 99 V N 1.465 121.394 119.914 0.026 0.000 2.814 99 V HA 0.353 4.473 4.120 -0.001 0.000 0.307 99 V C 1.042 177.114 176.094 -0.038 0.000 1.089 99 V CA 1.261 63.549 62.300 -0.020 0.000 1.212 99 V CB 0.159 31.979 31.823 -0.005 0.000 0.912 99 V HN 1.308 nan 8.190 nan 0.000 0.497 100 T N 1.685 116.192 114.554 -0.078 0.000 2.762 100 T HA 0.750 5.099 4.350 -0.001 0.000 0.301 100 T C -0.550 174.109 174.700 -0.069 0.000 1.299 100 T CA -0.341 61.725 62.100 -0.056 0.000 1.005 100 T CB 1.726 70.567 68.868 -0.044 0.000 1.377 100 T HN 1.080 nan 8.240 nan 0.000 0.504 101 A N -0.198 122.597 122.820 -0.041 0.000 2.409 101 A HA 0.650 4.969 4.320 -0.001 0.000 0.262 101 A C 1.560 179.151 177.584 0.012 0.000 1.113 101 A CA 0.352 52.371 52.037 -0.029 0.000 0.790 101 A CB -1.041 17.941 19.000 -0.031 0.000 1.046 101 A HN 2.529 nan 8.150 nan 0.000 0.496 102 G N 1.984 110.836 108.800 0.087 0.000 2.184 102 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 102 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 102 G C -0.004 174.963 174.900 0.111 0.000 0.975 102 G CA 0.365 45.571 45.100 0.176 0.000 0.642 102 G HN 0.777 nan 8.290 nan 0.000 0.536 103 N N 0.558 119.247 118.700 -0.018 0.000 2.589 103 N HA 0.608 5.347 4.740 -0.001 0.000 0.232 103 N C -0.512 174.756 175.510 -0.404 0.000 1.015 103 N CA -0.163 52.703 53.050 -0.307 0.000 0.931 103 N CB 0.498 38.631 38.487 -0.589 0.000 1.150 103 N HN 0.709 nan 8.380 nan 0.000 0.512 104 Y N -0.200 120.064 120.300 -0.059 0.000 2.624 104 Y HA 0.622 5.171 4.550 -0.002 0.000 0.334 104 Y C -1.674 174.540 175.900 0.522 0.000 1.155 104 Y CA -1.697 56.493 58.100 0.151 0.000 1.046 104 Y CB 0.655 39.103 38.460 -0.020 0.000 1.316 104 Y HN 0.258 nan 8.280 nan 0.000 0.457 105 Y N -0.386 120.199 120.300 0.476 0.000 2.462 105 Y HA 0.789 5.338 4.550 -0.001 0.000 0.346 105 Y C -0.261 175.893 175.900 0.424 0.000 0.976 105 Y CA -0.983 57.302 58.100 0.308 0.000 1.044 105 Y CB 1.576 40.159 38.460 0.204 0.000 1.230 105 Y HN 0.883 nan 8.280 nan 0.000 0.455 106 T N 1.121 115.960 114.554 0.474 0.000 2.899 106 T HA 0.699 5.049 4.350 -0.001 0.000 0.284 106 T C -0.772 174.229 174.700 0.502 0.000 1.004 106 T CA -0.440 61.880 62.100 0.367 0.000 1.043 106 T CB 0.814 69.859 68.868 0.294 0.000 1.013 106 T HN 0.869 nan 8.240 nan 0.000 0.518 107 F N -1.487 118.644 119.950 0.301 0.000 2.631 107 F HA 0.740 5.267 4.527 -0.001 0.000 0.308 107 F C -1.094 174.805 175.800 0.165 0.000 1.097 107 F CA -1.025 57.126 58.000 0.252 0.000 0.952 107 F CB 1.480 40.646 39.000 0.276 0.000 1.307 107 F HN 0.589 nan 8.300 nan 0.000 0.450 108 T N 2.540 117.231 114.554 0.229 0.000 2.840 108 T HA 0.473 4.822 4.350 -0.001 0.000 0.287 108 T C -0.961 173.761 174.700 0.037 0.000 0.991 108 T CA -0.622 61.481 62.100 0.006 0.000 0.964 108 T CB 1.567 70.438 68.868 0.006 0.000 0.954 108 T HN 0.597 nan 8.240 nan 0.000 0.438 109 V N 5.721 125.518 119.914 -0.196 0.000 2.370 109 V HA 0.142 4.261 4.120 -0.001 0.000 0.257 109 V C 1.287 177.238 176.094 -0.237 0.000 1.064 109 V CA 0.030 62.130 62.300 -0.333 0.000 0.975 109 V CB 0.116 31.403 31.823 -0.894 0.000 1.067 109 V HN 0.967 nan 8.190 nan 0.000 0.485 110 M N 3.828 123.408 119.600 -0.033 0.000 2.349 110 M HA 0.124 4.603 4.480 -0.001 0.000 0.266 110 M C 0.217 176.594 176.300 0.127 0.000 1.076 110 M CA 1.416 56.750 55.300 0.056 0.000 1.126 110 M CB 0.240 32.927 32.600 0.145 0.000 1.392 110 M HN 0.648 nan 8.290 nan 0.000 0.440 111 Y N -0.369 119.931 120.300 0.001 0.000 2.521 111 Y HA 0.590 5.139 4.550 -0.001 0.000 0.332 111 Y C -1.943 173.997 175.900 0.066 0.000 1.121 111 Y CA -1.366 56.759 58.100 0.043 0.000 1.037 111 Y CB 1.216 39.692 38.460 0.028 0.000 1.330 111 Y HN -0.067 nan 8.280 nan 0.000 0.452 112 A N 4.360 126.667 122.820 -0.854 0.000 2.574 112 A HA 0.719 5.039 4.320 -0.001 0.000 0.297 112 A C -1.766 175.484 177.584 -0.556 0.000 1.062 112 A CA -0.180 51.592 52.037 -0.442 0.000 0.686 112 A CB 1.512 20.580 19.000 0.113 0.000 1.285 112 A HN 0.842 nan 8.150 nan 0.000 0.403 113 D N -0.662 119.658 120.400 -0.134 0.000 2.904 113 D HA 0.350 4.989 4.640 -0.001 0.000 0.290 113 D C -0.133 176.285 176.300 0.197 0.000 1.180 113 D CA -0.240 53.782 54.000 0.037 0.000 1.065 113 D CB 0.083 40.949 40.800 0.111 0.000 1.386 113 D HN 0.197 nan 8.370 nan 0.000 0.599 114 D N -0.908 119.579 120.400 0.145 0.000 2.219 114 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 114 D C 1.305 177.666 176.300 0.102 0.000 0.970 114 D CA 1.807 55.871 54.000 0.107 0.000 0.851 114 D CB 0.161 40.990 40.800 0.049 0.000 0.943 114 D HN 0.388 nan 8.370 nan 0.000 0.488 115 S N -0.854 114.955 115.700 0.183 0.000 2.559 115 S HA 0.105 4.574 4.470 -0.001 0.000 0.226 115 S C 0.613 175.452 174.600 0.398 0.000 1.030 115 S CA -0.234 58.069 58.200 0.173 0.000 0.956 115 S CB 0.570 63.841 63.200 0.119 0.000 0.900 115 S HN 0.131 nan 8.310 nan 0.000 0.510 116 S N 0.022 116.034 115.700 0.520 0.000 2.607 116 S HA 0.912 5.381 4.470 -0.001 0.000 0.273 116 S C -0.823 173.952 174.600 0.292 0.000 1.148 116 S CA -0.359 58.116 58.200 0.458 0.000 0.833 116 S CB 1.440 64.823 63.200 0.305 0.000 1.130 116 S HN 1.310 nan 8.310 nan 0.000 0.470 117 A N 0.353 123.234 122.820 0.102 0.000 2.612 117 A HA 0.793 5.113 4.320 -0.001 0.000 0.293 117 A C -2.071 175.559 177.584 0.078 0.000 1.075 117 A CA -0.687 51.344 52.037 -0.010 0.000 0.680 117 A CB 1.459 20.202 19.000 -0.429 0.000 1.279 117 A HN 1.563 nan 8.150 nan 0.000 0.411 118 L N 1.999 123.304 121.223 0.138 0.000 2.381 118 L HA 0.864 5.204 4.340 -0.001 0.000 0.274 118 L C -0.712 176.242 176.870 0.140 0.000 0.988 118 L CA -0.437 54.500 54.840 0.161 0.000 0.824 118 L CB 1.260 43.433 42.059 0.189 0.000 1.263 118 L HN 0.810 nan 8.230 nan 0.000 0.410 119 I N 0.943 121.615 120.570 0.170 0.000 2.892 119 I HA 0.583 4.753 4.170 -0.001 0.000 0.306 119 I C -1.264 175.014 176.117 0.268 0.000 1.078 119 I CA -0.656 60.744 61.300 0.166 0.000 1.032 119 I CB 2.113 40.153 38.000 0.067 0.000 1.229 119 I HN 0.713 nan 8.210 nan 0.000 0.435 120 H N 2.967 122.105 119.070 0.114 0.000 2.524 120 H HA 0.633 5.189 4.556 -0.001 0.000 0.353 120 H C -1.590 173.735 175.328 -0.005 0.000 1.136 120 H CA -0.164 55.836 56.048 -0.080 0.000 1.193 120 H CB 2.166 31.843 29.762 -0.142 0.000 1.558 120 H HN 0.914 nan 8.280 nan 0.000 0.515 121 T N 1.498 115.627 114.554 -0.709 0.000 2.952 121 T HA 0.336 4.685 4.350 -0.001 0.000 0.305 121 T C -0.922 173.447 174.700 -0.553 0.000 1.064 121 T CA -0.827 61.061 62.100 -0.354 0.000 1.008 121 T CB 0.417 69.161 68.868 -0.206 0.000 1.078 121 T HN 0.592 nan 8.240 nan 0.000 0.459 122 c N 5.434 123.929 118.600 -0.175 0.000 2.291 122 c HA 0.740 5.310 4.570 -0.001 0.000 0.322 122 c C -0.185 173.830 174.090 -0.125 0.000 1.205 122 c CA -0.797 55.428 56.329 -0.174 0.000 1.495 122 c CB -1.222 41.282 42.510 -0.011 0.000 2.127 122 c HN 1.034 nan 8.230 nan 0.000 0.452 123 L N 7.662 128.745 121.223 -0.233 0.000 2.272 123 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 123 L C -0.357 176.336 176.870 -0.295 0.000 1.032 123 L CA -0.059 54.702 54.840 -0.132 0.000 0.810 123 L CB 0.362 42.322 42.059 -0.166 0.000 1.205 123 L HN 0.679 nan 8.230 nan 0.000 0.422 124 H N 5.361 124.297 119.070 -0.223 0.000 2.476 124 H HA 0.377 4.932 4.556 -0.002 0.000 0.328 124 H C -0.956 174.322 175.328 -0.084 0.000 1.073 124 H CA -0.776 55.114 56.048 -0.264 0.000 1.229 124 H CB 1.817 31.208 29.762 -0.618 0.000 1.432 124 H HN 0.430 nan 8.280 nan 0.000 0.477 125 K N 2.472 122.916 120.400 0.074 0.000 2.651 125 K HA 0.339 4.658 4.320 -0.001 0.000 0.259 125 K C 0.377 177.013 176.600 0.060 0.000 1.017 125 K CA 0.140 56.493 56.287 0.110 0.000 0.897 125 K CB 1.099 33.702 32.500 0.171 0.000 1.262 125 K HN 0.872 nan 8.250 nan 0.000 0.460 126 G N 4.037 112.872 108.800 0.059 0.000 2.591 126 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.298 126 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.298 126 G C 0.432 175.356 174.900 0.040 0.000 1.195 126 G CA 0.651 45.778 45.100 0.044 0.000 0.989 126 G HN 0.810 nan 8.290 nan 0.000 0.551 127 N N 0.504 119.221 118.700 0.028 0.000 2.545 127 N HA 0.050 4.789 4.740 -0.001 0.000 0.190 127 N C 1.075 176.590 175.510 0.009 0.000 1.043 127 N CA 0.532 53.596 53.050 0.023 0.000 0.879 127 N CB 0.333 38.832 38.487 0.019 0.000 1.210 127 N HN 0.773 nan 8.380 nan 0.000 0.437 128 K N 2.093 122.491 120.400 -0.003 0.000 2.548 128 K HA -0.240 4.079 4.320 -0.001 0.000 0.261 128 K C -1.012 175.565 176.600 -0.039 0.000 1.031 128 K CA 0.886 57.159 56.287 -0.024 0.000 1.090 128 K CB 0.144 32.623 32.500 -0.035 0.000 0.758 128 K HN 0.221 nan 8.250 nan 0.000 0.454 129 D N 3.608 123.977 120.400 -0.051 0.000 2.392 129 D HA 0.362 5.001 4.640 -0.001 0.000 0.228 129 D C -1.068 175.174 176.300 -0.097 0.000 1.074 129 D CA -0.355 53.608 54.000 -0.063 0.000 0.838 129 D CB 0.441 41.215 40.800 -0.044 0.000 1.067 129 D HN 0.402 nan 8.370 nan 0.000 0.511 130 L N 2.683 123.824 121.223 -0.136 0.000 2.354 130 L HA 0.800 5.139 4.340 -0.001 0.000 0.269 130 L C 0.900 177.663 176.870 -0.178 0.000 1.005 130 L CA -1.060 53.675 54.840 -0.176 0.000 0.819 130 L CB 2.252 44.173 42.059 -0.229 0.000 1.311 130 L HN 0.430 nan 8.230 nan 0.000 0.423 131 G N -0.378 108.322 108.800 -0.167 0.000 2.667 131 G HA2 0.318 4.277 3.960 -0.001 0.000 0.310 131 G HA3 0.318 4.277 3.960 -0.001 0.000 0.310 131 G C -0.943 173.844 174.900 -0.189 0.000 1.259 131 G CA -0.593 44.422 45.100 -0.142 0.000 1.019 131 G HN 0.572 nan 8.290 nan 0.000 0.496 132 D N 0.082 120.392 120.400 -0.149 0.000 2.472 132 D HA 0.084 4.724 4.640 -0.001 0.000 0.248 132 D C -0.614 175.480 176.300 -0.344 0.000 1.174 132 D CA 0.561 54.416 54.000 -0.241 0.000 0.883 132 D CB 1.761 42.541 40.800 -0.033 0.000 1.149 132 D HN 0.024 nan 8.370 nan 0.000 0.488 133 L N 4.626 125.520 121.223 -0.547 0.000 2.343 133 L HA 0.305 4.645 4.340 -0.001 0.000 0.278 133 L C -1.579 175.040 176.870 -0.418 0.000 0.996 133 L CA -0.708 53.913 54.840 -0.365 0.000 0.831 133 L CB 1.014 42.880 42.059 -0.323 0.000 1.232 133 L HN 0.179 nan 8.230 nan 0.000 0.413 134 Y N 3.597 123.858 120.300 -0.064 0.000 2.387 134 Y HA 0.802 5.351 4.550 -0.002 0.000 0.330 134 Y C 0.377 176.378 175.900 0.169 0.000 1.133 134 Y CA -0.307 57.841 58.100 0.080 0.000 1.152 134 Y CB 1.984 40.540 38.460 0.160 0.000 1.215 134 Y HN 0.745 nan 8.280 nan 0.000 0.466 135 A N 1.821 124.883 122.820 0.403 0.000 2.455 135 A HA 0.700 5.019 4.320 -0.001 0.000 0.300 135 A C -1.645 176.148 177.584 0.348 0.000 1.040 135 A CA -0.711 51.548 52.037 0.369 0.000 0.697 135 A CB 0.934 20.042 19.000 0.179 0.000 1.265 135 A HN 0.492 nan 8.150 nan 0.000 0.407 136 V N 3.506 123.642 119.914 0.370 0.000 2.432 136 V HA 0.395 4.514 4.120 -0.001 0.000 0.275 136 V C -0.044 176.169 176.094 0.198 0.000 1.043 136 V CA -0.012 62.426 62.300 0.230 0.000 0.925 136 V CB 0.833 32.782 31.823 0.210 0.000 0.985 136 V HN 0.717 nan 8.190 nan 0.000 0.466 137 L N 4.807 126.110 121.223 0.134 0.000 2.330 137 L HA 0.686 5.025 4.340 -0.001 0.000 0.271 137 L C -0.080 176.977 176.870 0.311 0.000 1.013 137 L CA -0.533 54.410 54.840 0.172 0.000 0.816 137 L CB 1.808 43.836 42.059 -0.052 0.000 1.287 137 L HN 0.581 nan 8.230 nan 0.000 0.435 138 N N 0.326 119.293 118.700 0.445 0.000 2.329 138 N HA 0.309 5.048 4.740 -0.001 0.000 0.282 138 N C 0.087 175.864 175.510 0.445 0.000 1.198 138 N CA -0.630 52.692 53.050 0.454 0.000 0.790 138 N CB 2.558 41.212 38.487 0.278 0.000 1.579 138 N HN 0.505 nan 8.380 nan 0.000 0.475 139 R N 0.415 121.039 120.500 0.206 0.000 2.189 139 R HA 0.027 4.366 4.340 -0.001 0.000 0.223 139 R C 0.260 176.682 176.300 0.203 0.000 1.092 139 R CA 0.606 56.697 56.100 -0.015 0.000 0.989 139 R CB -0.741 29.426 30.300 -0.222 0.000 0.876 139 R HN 0.489 nan 8.270 nan 0.000 0.457 140 N N 1.500 120.313 118.700 0.188 0.000 2.417 140 N HA 0.019 4.758 4.740 -0.001 0.000 0.274 140 N C 0.786 176.293 175.510 -0.004 0.000 0.987 140 N CA -0.085 53.014 53.050 0.083 0.000 0.912 140 N CB 1.579 40.089 38.487 0.038 0.000 1.177 140 N HN 0.053 nan 8.380 nan 0.000 0.490 141 K N 2.353 122.519 120.400 -0.390 0.000 2.209 141 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 141 K C -0.161 176.385 176.600 -0.089 0.000 1.048 141 K CA 1.185 57.186 56.287 -0.475 0.000 0.940 141 K CB 0.217 32.199 32.500 -0.864 0.000 0.729 141 K HN 0.384 nan 8.250 nan 0.000 0.451 142 D N 1.407 121.775 120.400 -0.053 0.000 2.348 142 D HA 0.072 4.711 4.640 -0.001 0.000 0.211 142 D C 0.403 176.731 176.300 0.046 0.000 0.998 142 D CA 0.368 54.373 54.000 0.009 0.000 0.873 142 D CB 0.166 40.966 40.800 -0.001 0.000 0.925 142 D HN 0.355 nan 8.370 nan 0.000 0.524 143 A N 1.093 123.947 122.820 0.057 0.000 2.520 143 A HA 0.436 4.755 4.320 -0.001 0.000 0.245 143 A C 0.557 178.189 177.584 0.080 0.000 1.072 143 A CA -0.139 51.937 52.037 0.066 0.000 0.761 143 A CB 0.249 19.299 19.000 0.084 0.000 1.004 143 A HN 0.161 nan 8.150 nan 0.000 0.499 144 A N 2.290 125.147 122.820 0.062 0.000 2.425 144 A HA 0.565 4.885 4.320 -0.001 0.000 0.249 144 A C 0.880 178.482 177.584 0.031 0.000 1.084 144 A CA 0.174 52.249 52.037 0.065 0.000 0.781 144 A CB -0.095 18.935 19.000 0.050 0.000 1.019 144 A HN 2.184 nan 8.150 nan 0.000 0.490 145 A N 2.243 125.065 122.820 0.004 0.000 2.492 145 A HA 0.508 4.827 4.320 -0.001 0.000 0.254 145 A C 0.963 178.442 177.584 -0.176 0.000 1.091 145 A CA 0.376 52.331 52.037 -0.136 0.000 0.768 145 A CB -0.407 18.346 19.000 -0.412 0.000 1.028 145 A HN 1.585 nan 8.150 nan 0.000 0.498 146 G N 1.022 109.742 108.800 -0.132 0.000 2.580 146 G HA2 0.374 4.334 3.960 -0.001 0.000 0.278 146 G HA3 0.374 4.334 3.960 -0.001 0.000 0.278 146 G C 0.142 174.931 174.900 -0.184 0.000 1.212 146 G CA -0.164 44.866 45.100 -0.116 0.000 0.939 146 G HN 0.631 nan 8.290 nan 0.000 0.513 147 D N -0.406 119.911 120.400 -0.138 0.000 2.144 147 D HA -0.082 4.558 4.640 -0.001 0.000 0.199 147 D C 2.322 178.502 176.300 -0.200 0.000 0.984 147 D CA 1.014 54.920 54.000 -0.157 0.000 0.834 147 D CB 0.107 40.846 40.800 -0.100 0.000 0.955 147 D HN 0.446 nan 8.370 nan 0.000 0.465 148 K N 0.302 120.596 120.400 -0.177 0.000 2.002 148 K HA -0.080 4.239 4.320 -0.001 0.000 0.209 148 K C 2.139 178.413 176.600 -0.543 0.000 1.048 148 K CA 0.680 56.797 56.287 -0.283 0.000 0.930 148 K CB -0.410 32.024 32.500 -0.110 0.000 0.714 148 K HN -0.018 nan 8.250 nan 0.000 0.438 149 V N 1.873 121.541 119.914 -0.410 0.000 2.453 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 149 V C 1.840 177.673 176.094 -0.434 0.000 1.048 149 V CA 1.673 63.722 62.300 -0.418 0.000 1.049 149 V CB -0.192 31.538 31.823 -0.154 0.000 0.672 149 V HN 0.263 nan 8.190 nan 0.000 0.457 150 K N -0.316 119.802 120.400 -0.470 0.000 2.097 150 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 150 K C 2.324 178.730 176.600 -0.322 0.000 1.049 150 K CA 1.636 57.613 56.287 -0.517 0.000 0.933 150 K CB -0.272 31.905 32.500 -0.538 0.000 0.717 150 K HN 0.436 nan 8.250 nan 0.000 0.442 151 S N 0.927 116.454 115.700 -0.289 0.000 2.383 151 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 151 S C 2.091 176.560 174.600 -0.218 0.000 1.026 151 S CA 1.141 59.211 58.200 -0.216 0.000 0.981 151 S CB -0.140 62.944 63.200 -0.193 0.000 0.818 151 S HN 0.420 nan 8.310 nan 0.000 0.472 152 A N 1.122 123.751 122.820 -0.318 0.000 1.933 152 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 152 A C 2.296 179.801 177.584 -0.132 0.000 1.175 152 A CA 1.376 53.273 52.037 -0.234 0.000 0.628 152 A CB -0.840 17.960 19.000 -0.332 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.571 119.242 119.914 -0.169 0.000 2.295 153 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 153 V C 2.792 178.841 176.094 -0.076 0.000 1.049 153 V CA 2.329 64.555 62.300 -0.123 0.000 1.024 153 V CB -0.881 30.816 31.823 -0.210 0.000 0.648 153 V HN 0.652 nan 8.190 nan 0.000 0.447 154 S N -0.190 115.459 115.700 -0.085 0.000 2.359 154 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 154 S C 2.118 176.691 174.600 -0.044 0.000 1.035 154 S CA 1.732 59.900 58.200 -0.053 0.000 1.018 154 S CB -0.410 62.754 63.200 -0.060 0.000 0.876 154 S HN 0.641 nan 8.310 nan 0.000 0.448 155 A N 0.683 123.471 122.820 -0.053 0.000 2.019 155 A HA 0.243 4.563 4.320 -0.001 0.000 0.219 155 A C 2.120 179.694 177.584 -0.016 0.000 1.164 155 A CA 1.590 53.609 52.037 -0.031 0.000 0.644 155 A CB -0.868 18.115 19.000 -0.029 0.000 0.805 155 A HN 0.720 nan 8.150 nan 0.000 0.449 156 A N -1.498 121.309 122.820 -0.022 0.000 2.259 156 A HA 0.353 4.672 4.320 -0.001 0.000 0.208 156 A C 1.070 178.635 177.584 -0.033 0.000 1.201 156 A CA 1.104 53.130 52.037 -0.018 0.000 0.824 156 A CB -0.907 18.076 19.000 -0.029 0.000 0.838 156 A HN 0.880 nan 8.150 nan 0.000 0.485 157 T N -0.818 113.720 114.554 -0.027 0.000 4.194 157 T HA -0.160 4.190 4.350 -0.001 0.000 0.339 157 T C -0.010 174.673 174.700 -0.028 0.000 0.757 157 T CA 1.234 63.321 62.100 -0.021 0.000 1.931 157 T CB -2.278 66.584 68.868 -0.010 0.000 1.886 157 T HN 0.439 nan 8.240 nan 0.000 0.878 158 L N -0.081 121.123 121.223 -0.032 0.000 2.286 158 L HA 0.688 5.027 4.340 -0.001 0.000 0.265 158 L C 0.253 177.154 176.870 0.051 0.000 1.012 158 L CA -1.164 53.675 54.840 -0.002 0.000 0.818 158 L CB 1.204 43.256 42.059 -0.011 0.000 1.337 158 L HN -0.043 nan 8.230 nan 0.000 0.438 159 E N 0.708 120.970 120.200 0.104 0.000 2.145 159 E HA 0.117 4.467 4.350 -0.001 0.000 0.262 159 E C 0.124 176.836 176.600 0.187 0.000 0.883 159 E CA -0.378 56.084 56.400 0.104 0.000 0.748 159 E CB 1.480 31.214 29.700 0.057 0.000 1.140 159 E HN 0.424 nan 8.360 nan 0.000 0.417 160 F N 3.418 123.340 119.950 -0.048 0.000 2.202 160 F HA -0.258 4.268 4.527 -0.001 0.000 0.301 160 F C 2.144 177.951 175.800 0.012 0.000 1.082 160 F CA 1.907 59.803 58.000 -0.173 0.000 1.313 160 F CB 0.037 38.863 39.000 -0.290 0.000 1.024 160 F HN 0.418 nan 8.300 nan 0.000 0.495 161 S N -0.437 115.233 115.700 -0.049 0.000 2.440 161 S HA -0.246 4.223 4.470 -0.001 0.000 0.238 161 S C 1.833 176.356 174.600 -0.128 0.000 1.010 161 S CA 1.415 59.549 58.200 -0.110 0.000 0.972 161 S CB -0.666 62.522 63.200 -0.020 0.000 0.774 161 S HN 0.561 nan 8.310 nan 0.000 0.501 162 K N -0.290 120.084 120.400 -0.044 0.000 2.400 162 K HA 0.242 4.561 4.320 -0.001 0.000 0.194 162 K C -0.398 176.128 176.600 -0.124 0.000 1.033 162 K CA -0.145 56.102 56.287 -0.067 0.000 1.021 162 K CB -0.053 32.422 32.500 -0.042 0.000 0.808 162 K HN 0.309 nan 8.250 nan 0.000 0.505 163 F N 1.479 121.188 119.950 -0.403 0.000 2.506 163 F HA 0.094 4.620 4.527 -0.001 0.000 0.351 163 F C 0.857 176.370 175.800 -0.479 0.000 1.136 163 F CA -0.546 57.187 58.000 -0.445 0.000 1.298 163 F CB 0.233 38.944 39.000 -0.482 0.000 1.145 163 F HN -0.159 nan 8.300 nan 0.000 0.593 164 I N 2.303 122.599 120.570 -0.456 0.000 2.315 164 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 164 I C 0.340 176.331 176.117 -0.211 0.000 1.006 164 I CA -0.381 60.658 61.300 -0.435 0.000 1.265 164 I CB 1.182 38.721 38.000 -0.768 0.000 1.387 164 I HN 0.488 nan 8.210 nan 0.000 0.475 165 S N 3.397 119.054 115.700 -0.072 0.000 2.576 165 S HA 0.111 4.580 4.470 -0.001 0.000 0.276 165 S C 1.170 175.837 174.600 0.113 0.000 1.339 165 S CA -0.304 57.923 58.200 0.044 0.000 1.039 165 S CB 0.755 63.975 63.200 0.033 0.000 0.902 165 S HN 0.777 nan 8.310 nan 0.000 0.516 166 T N 1.190 115.845 114.554 0.168 0.000 3.086 166 T HA 0.152 4.502 4.350 -0.001 0.000 0.250 166 T C 1.337 176.110 174.700 0.121 0.000 1.074 166 T CA 0.086 62.288 62.100 0.170 0.000 0.988 166 T CB -0.140 68.856 68.868 0.213 0.000 0.988 166 T HN 0.781 nan 8.240 nan 0.000 0.530 167 K N 1.579 122.041 120.400 0.104 0.000 2.288 167 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 167 K C 1.152 177.786 176.600 0.056 0.000 1.048 167 K CA 0.948 57.285 56.287 0.082 0.000 0.956 167 K CB -0.094 32.452 32.500 0.077 0.000 0.746 167 K HN 0.374 nan 8.250 nan 0.000 0.461 168 E N 0.719 120.947 120.200 0.048 0.000 2.437 168 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 168 E C 0.047 176.662 176.600 0.026 0.000 1.029 168 E CA -0.325 56.094 56.400 0.032 0.000 0.948 168 E CB 0.356 30.072 29.700 0.026 0.000 1.082 168 E HN 0.307 nan 8.360 nan 0.000 0.456 169 N N 0.733 119.447 118.700 0.024 0.000 2.236 169 N HA 0.028 4.767 4.740 -0.001 0.000 0.196 169 N C -0.515 174.992 175.510 -0.005 0.000 1.114 169 N CA 0.093 53.144 53.050 0.002 0.000 0.859 169 N CB 0.386 38.860 38.487 -0.022 0.000 0.982 169 N HN 0.148 nan 8.380 nan 0.000 0.493 170 N N -0.860 117.844 118.700 0.006 0.000 2.747 170 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 170 N C -1.007 174.501 175.510 -0.003 0.000 1.107 170 N CA 0.473 53.526 53.050 0.005 0.000 0.707 170 N CB -1.963 36.531 38.487 0.011 0.000 1.054 170 N HN 0.211 nan 8.380 nan 0.000 0.555 171 c N 0.815 119.397 118.600 -0.030 0.000 2.452 171 c HA 0.758 5.327 4.570 -0.001 0.000 0.379 171 c C 1.088 175.014 174.090 -0.274 0.000 1.275 171 c CA -0.511 55.758 56.329 -0.100 0.000 2.056 171 c CB 0.089 42.481 42.510 -0.196 0.000 2.506 171 c HN 0.513 nan 8.230 nan 0.000 0.560 172 A N 3.250 125.883 122.820 -0.311 0.000 2.343 172 A HA 0.814 5.133 4.320 -0.001 0.000 0.316 172 A C -1.378 175.972 177.584 -0.391 0.000 1.104 172 A CA -0.366 51.498 52.037 -0.290 0.000 0.768 172 A CB 0.583 19.513 19.000 -0.116 0.000 1.213 172 A HN 0.800 nan 8.150 nan 0.000 0.456 173 Y N 0.360 120.739 120.300 0.133 0.000 2.487 173 Y HA 0.461 5.010 4.550 -0.001 0.000 0.337 173 Y C 0.145 176.042 175.900 -0.004 0.000 1.076 173 Y CA -0.856 57.301 58.100 0.096 0.000 1.115 173 Y CB 1.595 40.227 38.460 0.287 0.000 1.235 173 Y HN 0.632 nan 8.280 nan 0.000 0.468 174 D N 1.624 122.040 120.400 0.027 0.000 2.500 174 D HA 0.116 4.755 4.640 -0.001 0.000 0.219 174 D C 0.241 176.566 176.300 0.042 0.000 1.137 174 D CA 0.040 54.036 54.000 -0.005 0.000 0.946 174 D CB 0.051 40.801 40.800 -0.084 0.000 1.022 174 D HN 0.518 nan 8.370 nan 0.000 0.518 175 N N 2.323 121.076 118.700 0.088 0.000 2.166 175 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 175 N C 0.906 176.424 175.510 0.013 0.000 1.019 175 N CA 0.838 53.929 53.050 0.068 0.000 0.856 175 N CB 0.168 38.711 38.487 0.094 0.000 0.993 175 N HN 0.539 nan 8.380 nan 0.000 0.426 176 D N 0.262 120.663 120.400 0.001 0.000 2.117 176 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 176 D C 2.021 178.297 176.300 -0.040 0.000 0.982 176 D CA 1.168 55.156 54.000 -0.020 0.000 0.828 176 D CB -0.259 40.528 40.800 -0.023 0.000 0.967 176 D HN 0.301 nan 8.370 nan 0.000 0.464 177 S N 0.975 116.637 115.700 -0.063 0.000 2.356 177 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 177 S C 2.325 176.876 174.600 -0.081 0.000 1.032 177 S CA 0.615 58.741 58.200 -0.123 0.000 1.005 177 S CB -0.700 62.360 63.200 -0.234 0.000 0.867 177 S HN 0.210 nan 8.310 nan 0.000 0.449 178 L N 0.961 122.184 121.223 -0.000 0.000 2.012 178 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 178 L C 2.915 179.797 176.870 0.019 0.000 1.073 178 L CA 1.837 56.710 54.840 0.056 0.000 0.748 178 L CB -0.458 41.639 42.059 0.063 0.000 0.891 178 L HN 0.370 nan 8.230 nan 0.000 0.431 179 K N -0.885 119.510 120.400 -0.009 0.000 2.057 179 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 179 K C 2.373 178.970 176.600 -0.006 0.000 1.049 179 K CA 1.555 57.834 56.287 -0.013 0.000 0.931 179 K CB -0.235 32.250 32.500 -0.026 0.000 0.714 179 K HN 0.127 nan 8.250 nan 0.000 0.440 180 S N 1.143 116.831 115.700 -0.019 0.000 2.383 180 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 180 S C 1.881 176.474 174.600 -0.010 0.000 1.026 180 S CA 0.787 58.974 58.200 -0.021 0.000 0.981 180 S CB -0.179 62.995 63.200 -0.042 0.000 0.818 180 S HN 0.210 nan 8.310 nan 0.000 0.472 181 L N 1.141 122.357 121.223 -0.011 0.000 2.265 181 L HA -0.064 4.276 4.340 -0.001 0.000 0.215 181 L C 2.184 179.086 176.870 0.053 0.000 1.117 181 L CA 0.707 55.555 54.840 0.014 0.000 0.782 181 L CB -0.492 41.584 42.059 0.028 0.000 0.914 181 L HN 0.378 nan 8.230 nan 0.000 0.441 182 L N -0.327 120.929 121.223 0.056 0.000 2.187 182 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 182 L C 2.541 179.447 176.870 0.060 0.000 1.100 182 L CA 1.812 56.695 54.840 0.073 0.000 0.765 182 L CB -0.800 41.299 42.059 0.067 0.000 0.904 182 L HN 0.469 nan 8.230 nan 0.000 0.437 183 T N -4.242 110.336 114.554 0.040 0.000 3.129 183 T HA 0.071 4.420 4.350 -0.001 0.000 0.251 183 T C 0.925 175.646 174.700 0.035 0.000 1.117 183 T CA -0.102 62.017 62.100 0.033 0.000 1.034 183 T CB 0.193 69.072 68.868 0.019 0.000 0.968 183 T HN -0.024 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.426 120.400 0.043 0.000 2.780 184 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 184 K CA 0.000 56.313 56.287 0.043 0.000 0.838 184 K CB 0.000 32.521 32.500 0.034 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543