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 3h4p_1_H DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.106 176.117 -0.018 0.000 1.063 13 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 13 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 14 T N 1.164 115.711 114.554 -0.011 0.000 3.555 14 T HA 0.574 4.924 4.350 0.001 0.000 0.201 14 T C 0.324 175.041 174.700 0.029 0.000 0.850 14 T CA 1.008 63.112 62.100 0.007 0.000 1.646 14 T CB 0.862 69.735 68.868 0.009 0.000 1.774 14 T HN 0.203 nan 8.240 nan 0.000 0.447 15 V N -1.073 118.866 119.914 0.041 0.000 3.216 15 V HA 0.720 4.841 4.120 0.001 0.000 0.273 15 V C -1.956 174.191 176.094 0.088 0.000 1.664 15 V CA -1.460 60.854 62.300 0.023 0.000 1.021 15 V CB 1.718 33.597 31.823 0.094 0.000 1.250 15 V HN 0.488 nan 8.190 nan 0.000 0.463 16 F N 1.046 120.902 119.950 -0.158 0.000 2.654 16 F HA 0.821 5.348 4.527 0.001 0.000 0.308 16 F C 0.144 175.834 175.800 -0.184 0.000 1.108 16 F CA 0.403 58.341 58.000 -0.104 0.000 0.957 16 F CB 2.250 41.204 39.000 -0.076 0.000 1.309 16 F HN 1.138 nan 8.300 nan 0.000 0.446 17 S N 2.920 118.498 115.700 -0.202 0.000 2.652 17 S HA 0.579 5.050 4.470 0.001 0.000 0.270 17 S C -2.399 172.300 174.600 0.166 0.000 1.243 17 S CA -1.014 57.190 58.200 0.005 0.000 0.999 17 S CB 1.537 64.729 63.200 -0.014 0.000 0.973 17 S HN 0.434 nan 8.310 nan 0.000 0.544 18 P HA 0.271 nan 4.420 nan 0.000 0.257 18 P C -0.981 176.383 177.300 0.106 0.000 1.325 18 P CA 0.203 63.370 63.100 0.112 0.000 0.850 18 P CB -0.214 31.545 31.700 0.099 0.000 1.324 19 E N -2.118 118.151 120.200 0.116 0.000 2.332 19 E HA 0.371 4.721 4.350 0.001 0.000 0.262 19 E C 0.557 177.201 176.600 0.073 0.000 1.088 19 E CA 0.054 56.507 56.400 0.089 0.000 0.650 19 E CB -0.766 28.969 29.700 0.060 0.000 1.086 19 E HN 0.065 nan 8.360 nan 0.000 0.426 20 G N 0.973 109.838 108.800 0.107 0.000 3.597 20 G HA2 -0.301 3.659 3.960 0.001 0.000 0.202 20 G HA3 -0.301 3.659 3.960 0.001 0.000 0.202 20 G C 0.539 175.419 174.900 -0.032 0.000 1.702 20 G CA -0.127 45.011 45.100 0.064 0.000 1.354 20 G HN 0.424 nan 8.290 nan 0.000 0.609 21 R N 0.027 120.477 120.500 -0.083 0.000 3.038 21 R HA 0.699 5.039 4.340 0.001 0.000 0.263 21 R C 0.053 176.141 176.300 -0.354 0.000 1.208 21 R CA 0.345 56.346 56.100 -0.164 0.000 1.116 21 R CB 0.080 30.306 30.300 -0.122 0.000 1.045 21 R HN 0.482 nan 8.270 nan 0.000 0.549 22 L N 0.745 121.785 121.223 -0.304 0.000 2.476 22 L HA 0.223 4.563 4.340 0.001 0.000 0.269 22 L C -0.267 176.540 176.870 -0.106 0.000 0.965 22 L CA -0.806 53.815 54.840 -0.364 0.000 0.845 22 L CB 1.130 42.943 42.059 -0.410 0.000 1.259 22 L HN 0.539 nan 8.230 nan 0.000 0.403 23 Y N 1.776 121.957 120.300 -0.198 0.000 1.897 23 Y HA -0.313 4.238 4.550 0.001 0.000 0.175 23 Y C 2.199 178.119 175.900 0.033 0.000 0.880 23 Y CA 1.743 59.815 58.100 -0.047 0.000 0.834 23 Y CB -0.271 38.246 38.460 0.095 0.000 0.834 23 Y HN 0.605 nan 8.280 nan 0.000 0.615 24 Q N -0.059 119.950 119.800 0.350 0.000 2.156 24 Q HA -0.215 4.125 4.340 0.001 0.000 0.211 24 Q C 2.395 178.487 176.000 0.154 0.000 0.995 24 Q CA 2.248 58.222 55.803 0.285 0.000 0.877 24 Q CB -1.348 27.492 28.738 0.170 0.000 0.920 24 Q HN 0.638 nan 8.270 nan 0.000 0.416 25 V N -0.820 119.133 119.914 0.064 0.000 2.252 25 V HA -0.306 3.815 4.120 0.001 0.000 0.249 25 V C 1.852 177.944 176.094 -0.003 0.000 1.056 25 V CA 2.378 64.692 62.300 0.023 0.000 1.022 25 V CB -0.704 31.116 31.823 -0.005 0.000 0.641 25 V HN 0.299 nan 8.190 nan 0.000 0.445 26 E N -0.784 119.362 120.200 -0.089 0.000 2.106 26 E HA -0.152 4.198 4.350 0.001 0.000 0.192 26 E C 2.101 178.632 176.600 -0.114 0.000 0.984 26 E CA 1.613 57.926 56.400 -0.145 0.000 0.806 26 E CB -0.318 29.230 29.700 -0.254 0.000 0.750 26 E HN 0.803 nan 8.360 nan 0.000 0.458 27 Y N 0.474 120.749 120.300 -0.042 0.000 2.333 27 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 27 Y C 2.244 178.136 175.900 -0.013 0.000 1.144 27 Y CA 1.001 59.077 58.100 -0.040 0.000 1.228 27 Y CB -0.431 37.998 38.460 -0.053 0.000 0.985 27 Y HN 0.066 nan 8.280 nan 0.000 0.542 28 A N -0.054 122.851 122.820 0.142 0.000 1.935 28 A HA -0.066 4.255 4.320 0.001 0.000 0.214 28 A C 2.274 179.903 177.584 0.074 0.000 1.178 28 A CA 0.564 52.661 52.037 0.101 0.000 0.640 28 A CB -0.316 18.738 19.000 0.089 0.000 0.825 28 A HN 0.328 nan 8.150 nan 0.000 0.447 29 R N 0.230 120.760 120.500 0.050 0.000 2.115 29 R HA -0.184 4.156 4.340 0.001 0.000 0.239 29 R C 1.967 178.290 176.300 0.038 0.000 1.133 29 R CA 1.621 57.743 56.100 0.036 0.000 0.935 29 R CB -0.617 29.688 30.300 0.008 0.000 0.853 29 R HN 0.565 nan 8.270 nan 0.000 0.433 30 E N 0.700 120.922 120.200 0.037 0.000 2.095 30 E HA -0.311 4.039 4.350 0.001 0.000 0.212 30 E C 2.109 178.735 176.600 0.044 0.000 1.044 30 E CA 1.714 58.138 56.400 0.040 0.000 0.857 30 E CB -0.419 29.317 29.700 0.061 0.000 0.764 30 E HN 0.428 nan 8.360 nan 0.000 0.462 31 A N 1.107 123.961 122.820 0.056 0.000 1.929 31 A HA -0.254 4.067 4.320 0.001 0.000 0.221 31 A C 2.644 180.256 177.584 0.047 0.000 1.211 31 A CA 2.292 54.361 52.037 0.053 0.000 0.657 31 A CB -1.008 18.031 19.000 0.065 0.000 0.827 31 A HN 0.178 nan 8.150 nan 0.000 0.462 32 V N -0.357 119.586 119.914 0.049 0.000 2.270 32 V HA -0.216 3.904 4.120 0.001 0.000 0.245 32 V C 2.567 178.679 176.094 0.029 0.000 1.043 32 V CA 2.177 64.502 62.300 0.043 0.000 1.014 32 V CB -0.655 31.197 31.823 0.047 0.000 0.645 32 V HN 0.647 nan 8.190 nan 0.000 0.447 33 R N -0.667 119.847 120.500 0.025 0.000 2.355 33 R HA -0.152 4.189 4.340 0.001 0.000 0.219 33 R C 2.255 178.563 176.300 0.014 0.000 1.107 33 R CA 1.168 57.277 56.100 0.015 0.000 1.021 33 R CB -0.093 30.213 30.300 0.011 0.000 0.852 33 R HN 0.396 nan 8.270 nan 0.000 0.475 34 R N -0.859 119.653 120.500 0.020 0.000 2.146 34 R HA 0.093 4.433 4.340 0.001 0.000 0.206 34 R C 1.066 177.376 176.300 0.017 0.000 1.049 34 R CA 0.564 56.675 56.100 0.018 0.000 1.029 34 R CB 0.084 30.398 30.300 0.022 0.000 0.949 34 R HN 0.194 nan 8.270 nan 0.000 0.471 35 G N -0.044 108.769 108.800 0.021 0.000 2.518 35 G HA2 -0.083 3.877 3.960 0.001 0.000 0.284 35 G HA3 -0.083 3.877 3.960 0.001 0.000 0.284 35 G C -0.164 174.743 174.900 0.011 0.000 1.362 35 G CA 0.130 45.242 45.100 0.020 0.000 1.065 35 G HN 0.349 nan 8.290 nan 0.000 0.561 36 T N -3.018 111.542 114.554 0.009 0.000 2.868 36 T HA 0.421 4.771 4.350 0.001 0.000 0.292 36 T C 0.614 175.311 174.700 -0.005 0.000 1.028 36 T CA 0.326 62.426 62.100 -0.000 0.000 1.059 36 T CB 1.185 70.050 68.868 -0.005 0.000 0.991 36 T HN 0.693 nan 8.240 nan 0.000 0.531 37 T N 0.420 114.967 114.554 -0.012 0.000 2.899 37 T HA 0.600 4.951 4.350 0.001 0.000 0.284 37 T C -0.420 174.266 174.700 -0.024 0.000 1.004 37 T CA -0.106 61.983 62.100 -0.018 0.000 1.043 37 T CB 0.141 68.997 68.868 -0.021 0.000 1.013 37 T HN 1.337 nan 8.240 nan 0.000 0.518 38 A N 3.527 126.329 122.820 -0.030 0.000 2.577 38 A HA 0.685 5.006 4.320 0.001 0.000 0.297 38 A C -1.324 176.232 177.584 -0.047 0.000 1.060 38 A CA -0.751 51.265 52.037 -0.034 0.000 0.697 38 A CB 1.073 20.056 19.000 -0.027 0.000 1.281 38 A HN 0.833 nan 8.150 nan 0.000 0.402 39 I N 1.213 121.754 120.570 -0.048 0.000 2.545 39 I HA 0.670 4.840 4.170 0.001 0.000 0.292 39 I C 0.443 176.528 176.117 -0.053 0.000 1.040 39 I CA -0.730 60.532 61.300 -0.062 0.000 1.068 39 I CB 2.659 40.626 38.000 -0.055 0.000 1.251 39 I HN 0.823 nan 8.210 nan 0.000 0.424 40 G N 6.480 115.238 108.800 -0.070 0.000 2.590 40 G HA2 0.800 4.761 3.960 0.001 0.000 0.310 40 G HA3 0.800 4.761 3.960 0.001 0.000 0.310 40 G C -1.132 173.734 174.900 -0.057 0.000 1.347 40 G CA -0.372 44.698 45.100 -0.049 0.000 0.963 40 G HN 0.454 nan 8.290 nan 0.000 0.494 41 I N 1.870 122.426 120.570 -0.024 0.000 2.466 41 I HA 0.517 4.687 4.170 0.001 0.000 0.289 41 I C 0.736 176.873 176.117 0.033 0.000 1.026 41 I CA -0.915 60.390 61.300 0.009 0.000 1.078 41 I CB 2.081 40.117 38.000 0.059 0.000 1.249 41 I HN 0.615 nan 8.210 nan 0.000 0.429 42 A N 4.705 127.555 122.820 0.051 0.000 2.918 42 A HA 0.810 5.131 4.320 0.001 0.000 0.217 42 A C 0.514 178.172 177.584 0.124 0.000 1.936 42 A CA 0.628 52.700 52.037 0.059 0.000 0.878 42 A CB 0.107 19.125 19.000 0.029 0.000 1.828 42 A HN 1.144 nan 8.150 nan 0.000 0.716 43 C N -4.301 115.065 119.300 0.110 0.000 2.809 43 C HA 0.386 4.847 4.460 0.001 0.000 0.265 43 C C 0.371 175.380 174.990 0.032 0.000 3.868 43 C CA 0.136 59.196 59.018 0.069 0.000 1.123 43 C CB 0.074 27.830 27.740 0.026 0.000 3.879 43 C HN 1.026 nan 8.230 nan 0.000 0.357 44 K N 0.225 120.630 120.400 0.009 0.000 2.582 44 K HA 0.170 4.490 4.320 0.001 0.000 0.191 44 K C -0.507 176.093 176.600 0.000 0.000 1.593 44 K CA 0.738 57.027 56.287 0.003 0.000 1.040 44 K CB 0.202 32.698 32.500 -0.006 0.000 1.374 44 K HN 0.665 nan 8.250 nan 0.000 0.608 45 D N 0.078 120.478 120.400 0.000 0.000 2.469 45 D HA 0.260 4.900 4.640 0.001 0.000 0.213 45 D C 0.826 177.128 176.300 0.004 0.000 1.135 45 D CA 0.769 54.769 54.000 -0.001 0.000 0.834 45 D CB 1.550 42.345 40.800 -0.008 0.000 1.009 45 D HN 0.409 nan 8.370 nan 0.000 0.507 46 G N -0.285 108.520 108.800 0.008 0.000 2.217 46 G HA2 0.215 4.176 3.960 0.001 0.000 0.173 46 G HA3 0.215 4.176 3.960 0.001 0.000 0.173 46 G C -1.623 173.282 174.900 0.009 0.000 1.324 46 G CA -0.150 44.957 45.100 0.011 0.000 1.225 46 G HN 0.555 nan 8.290 nan 0.000 0.494 47 V N -1.213 118.705 119.914 0.007 0.000 3.174 47 V HA 0.671 4.792 4.120 0.001 0.000 0.280 47 V C -1.439 174.656 176.094 0.002 0.000 1.554 47 V CA 0.043 62.347 62.300 0.006 0.000 1.016 47 V CB 1.725 33.546 31.823 -0.003 0.000 1.197 47 V HN 1.674 nan 8.190 nan 0.000 0.453 48 V N 5.606 125.519 119.914 -0.001 0.000 2.971 48 V HA 0.709 4.830 4.120 0.001 0.000 0.309 48 V C -1.084 175.004 176.094 -0.010 0.000 1.130 48 V CA -0.602 61.691 62.300 -0.011 0.000 0.964 48 V CB 1.820 33.628 31.823 -0.025 0.000 1.029 48 V HN 0.812 nan 8.190 nan 0.000 0.427 49 L N 2.276 123.492 121.223 -0.012 0.000 2.279 49 L HA 1.072 5.412 4.340 0.001 0.000 0.262 49 L C -0.017 176.838 176.870 -0.025 0.000 1.019 49 L CA -0.258 54.574 54.840 -0.012 0.000 0.823 49 L CB 1.999 44.062 42.059 0.007 0.000 1.358 49 L HN 1.035 nan 8.230 nan 0.000 0.432 50 A N 0.674 123.477 122.820 -0.029 0.000 2.586 50 A HA 0.712 5.033 4.320 0.001 0.000 0.296 50 A C -2.063 175.499 177.584 -0.037 0.000 1.040 50 A CA -0.529 51.486 52.037 -0.036 0.000 0.701 50 A CB 0.943 19.922 19.000 -0.035 0.000 1.277 50 A HN 0.401 nan 8.150 nan 0.000 0.413 51 V N 0.844 120.733 119.914 -0.041 0.000 2.841 51 V HA 0.559 4.679 4.120 0.001 0.000 0.310 51 V C -0.939 175.133 176.094 -0.036 0.000 1.090 51 V CA -0.554 61.722 62.300 -0.041 0.000 0.930 51 V CB 2.157 33.949 31.823 -0.052 0.000 1.014 51 V HN 0.945 nan 8.190 nan 0.000 0.425 52 D N 3.092 123.474 120.400 -0.030 0.000 2.524 52 D HA 0.264 4.905 4.640 0.001 0.000 0.222 52 D C 0.509 176.796 176.300 -0.023 0.000 1.142 52 D CA -0.386 53.599 54.000 -0.025 0.000 0.973 52 D CB 0.150 40.937 40.800 -0.021 0.000 1.025 52 D HN 0.431 nan 8.370 nan 0.000 0.519 53 R N 1.639 122.123 120.500 -0.026 0.000 2.698 53 R HA 0.149 4.489 4.340 0.001 0.000 0.266 53 R C 0.635 176.926 176.300 -0.015 0.000 1.026 53 R CA 0.206 56.293 56.100 -0.022 0.000 1.102 53 R CB 0.621 30.905 30.300 -0.025 0.000 0.978 53 R HN 0.222 nan 8.270 nan 0.000 0.436 54 R N 2.792 123.287 120.500 -0.010 0.000 3.194 54 R HA 0.212 4.553 4.340 0.001 0.000 0.306 54 R C -0.523 175.774 176.300 -0.005 0.000 1.347 54 R CA -0.248 55.848 56.100 -0.007 0.000 1.540 54 R CB 0.106 30.403 30.300 -0.005 0.000 1.352 54 R HN 0.540 nan 8.270 nan 0.000 0.621 55 I N 2.141 122.708 120.570 -0.006 0.000 2.705 55 I HA -0.090 4.081 4.170 0.001 0.000 0.291 55 I C 1.803 177.918 176.117 -0.003 0.000 1.146 55 I CA 0.023 61.321 61.300 -0.004 0.000 1.383 55 I CB 0.449 38.446 38.000 -0.005 0.000 1.454 55 I HN 0.470 nan 8.210 nan 0.000 0.581 56 T N 1.530 116.083 114.554 -0.001 0.000 2.508 56 T HA -0.122 4.228 4.350 0.001 0.000 0.249 56 T C 1.159 175.859 174.700 -0.000 0.000 1.173 56 T CA 0.598 62.698 62.100 -0.000 0.000 1.275 56 T CB -0.283 68.586 68.868 0.001 0.000 0.883 56 T HN 0.513 nan 8.240 nan 0.000 0.394 57 S N 1.945 117.646 115.700 0.001 0.000 2.563 57 S HA 0.122 4.592 4.470 0.001 0.000 0.284 57 S C 0.432 175.032 174.600 0.001 0.000 1.331 57 S CA -0.613 57.588 58.200 0.001 0.000 1.047 57 S CB 0.315 63.517 63.200 0.003 0.000 0.859 57 S HN 0.623 nan 8.310 nan 0.000 0.514 58 K N 3.743 124.143 120.400 0.001 0.000 2.577 58 K HA 0.323 4.643 4.320 0.001 0.000 0.210 58 K C 0.090 176.691 176.600 0.001 0.000 1.048 58 K CA 0.150 56.437 56.287 0.000 0.000 1.188 58 K CB -0.027 32.473 32.500 -0.001 0.000 0.910 58 K HN 0.355 nan 8.250 nan 0.000 0.483 59 L N 0.487 121.711 121.223 0.002 0.000 2.607 59 L HA 0.153 4.493 4.340 0.001 0.000 0.228 59 L C -0.389 176.484 176.870 0.004 0.000 1.123 59 L CA 0.028 54.870 54.840 0.003 0.000 0.890 59 L CB 0.325 42.386 42.059 0.004 0.000 1.103 59 L HN 0.015 nan 8.230 nan 0.000 0.468 60 V N -1.000 118.916 119.914 0.004 0.000 2.378 60 V HA 0.284 4.404 4.120 0.001 0.000 0.288 60 V C 0.448 176.545 176.094 0.005 0.000 1.016 60 V CA -1.427 60.876 62.300 0.005 0.000 0.840 60 V CB 1.341 33.167 31.823 0.006 0.000 0.994 60 V HN 0.092 nan 8.190 nan 0.000 0.431 61 K N 3.729 124.132 120.400 0.006 0.000 2.405 61 K HA 0.151 4.471 4.320 0.001 0.000 0.276 61 K C 0.866 177.469 176.600 0.004 0.000 1.099 61 K CA -0.007 56.283 56.287 0.005 0.000 1.120 61 K CB 0.287 32.792 32.500 0.008 0.000 0.877 61 K HN 0.719 nan 8.250 nan 0.000 0.472 62 I N 4.444 125.014 120.570 0.000 0.000 3.294 62 I HA -0.184 3.986 4.170 0.001 0.000 0.287 62 I C 1.495 177.610 176.117 -0.005 0.000 1.328 62 I CA 0.241 61.538 61.300 -0.004 0.000 1.375 62 I CB -0.300 37.695 38.000 -0.008 0.000 1.045 62 I HN 0.449 nan 8.210 nan 0.000 0.522 63 R N 0.394 120.895 120.500 0.002 0.000 2.240 63 R HA 0.030 4.371 4.340 0.001 0.000 0.203 63 R C 2.297 178.603 176.300 0.010 0.000 1.011 63 R CA 1.084 57.187 56.100 0.005 0.000 1.007 63 R CB -0.764 29.543 30.300 0.011 0.000 0.911 63 R HN 0.460 nan 8.270 nan 0.000 0.468 64 S N 0.350 116.058 115.700 0.013 0.000 2.456 64 S HA 0.082 4.552 4.470 0.001 0.000 0.224 64 S C 1.315 175.930 174.600 0.025 0.000 1.035 64 S CA -0.276 57.939 58.200 0.026 0.000 0.940 64 S CB -0.261 62.955 63.200 0.027 0.000 0.799 64 S HN 0.289 nan 8.310 nan 0.000 0.508 65 I N 2.885 123.458 120.570 0.006 0.000 2.906 65 I HA 0.090 4.260 4.170 0.001 0.000 0.312 65 I C -0.368 175.724 176.117 -0.043 0.000 1.169 65 I CA 0.056 61.353 61.300 -0.005 0.000 2.267 65 I CB -0.447 37.546 38.000 -0.011 0.000 1.624 65 I HN 0.247 nan 8.210 nan 0.000 1.067 66 E N 5.332 125.510 120.200 -0.036 0.000 2.265 66 E HA 0.000 4.351 4.350 0.001 0.000 0.272 66 E C 0.325 176.730 176.600 -0.324 0.000 1.067 66 E CA -0.084 56.199 56.400 -0.194 0.000 0.900 66 E CB 1.008 30.676 29.700 -0.053 0.000 1.017 66 E HN 0.383 nan 8.360 nan 0.000 0.431 67 K N 2.756 122.918 120.400 -0.397 0.000 2.440 67 K HA 0.175 4.496 4.320 0.001 0.000 0.207 67 K C -0.484 175.881 176.600 -0.391 0.000 1.112 67 K CA 0.061 56.169 56.287 -0.298 0.000 1.036 67 K CB 0.736 33.150 32.500 -0.143 0.000 0.935 67 K HN 0.448 nan 8.250 nan 0.000 0.564 68 I N -0.906 119.308 120.570 -0.594 0.000 2.571 68 I HA 0.491 4.661 4.170 0.001 0.000 0.289 68 I C -1.276 174.492 176.117 -0.582 0.000 1.115 68 I CA -0.851 60.199 61.300 -0.417 0.000 1.045 68 I CB 0.790 38.701 38.000 -0.148 0.000 1.238 68 I HN -0.238 nan 8.210 nan 0.000 0.424 69 F N 3.367 123.319 119.950 0.004 0.000 2.495 69 F HA 0.521 5.049 4.527 0.001 0.000 0.327 69 F C 0.701 176.440 175.800 -0.102 0.000 1.103 69 F CA -0.620 57.357 58.000 -0.038 0.000 0.949 69 F CB 1.758 40.728 39.000 -0.049 0.000 1.142 69 F HN 0.583 nan 8.300 nan 0.000 0.457 70 Q N 2.460 122.243 119.800 -0.027 0.000 2.327 70 Q HA 0.283 4.623 4.340 0.001 0.000 0.254 70 Q C 0.051 175.969 176.000 -0.137 0.000 0.952 70 Q CA -0.036 55.593 55.803 -0.291 0.000 0.884 70 Q CB 0.789 29.136 28.738 -0.651 0.000 1.224 70 Q HN 0.674 nan 8.270 nan 0.000 0.422 71 I N 1.277 121.758 120.570 -0.148 0.000 4.244 71 I HA 0.301 4.471 4.170 0.001 0.000 0.318 71 I C 0.055 176.127 176.117 -0.076 0.000 1.282 71 I CA 0.487 61.731 61.300 -0.092 0.000 1.276 71 I CB 0.129 38.083 38.000 -0.076 0.000 1.183 71 I HN 0.610 nan 8.210 nan 0.000 0.431 72 D N -0.240 120.105 120.400 -0.093 0.000 2.692 72 D HA 0.143 4.784 4.640 0.001 0.000 0.290 72 D C -0.377 175.951 176.300 0.047 0.000 1.281 72 D CA -0.343 53.676 54.000 0.031 0.000 0.804 72 D CB 1.512 42.435 40.800 0.205 0.000 1.331 72 D HN -0.213 nan 8.370 nan 0.000 0.432 73 D N -0.923 119.560 120.400 0.139 0.000 2.357 73 D HA -0.167 4.473 4.640 0.001 0.000 0.216 73 D C 1.056 177.477 176.300 0.203 0.000 0.973 73 D CA 1.271 55.343 54.000 0.120 0.000 0.912 73 D CB 0.124 40.979 40.800 0.092 0.000 0.900 73 D HN 0.347 nan 8.370 nan 0.000 0.501 74 H N -2.851 116.221 119.070 0.003 0.000 3.650 74 H HA 0.355 4.911 4.556 0.001 0.000 0.260 74 H C -0.606 174.741 175.328 0.032 0.000 1.194 74 H CA -0.096 55.973 56.048 0.035 0.000 1.135 74 H CB -0.311 29.465 29.762 0.024 0.000 1.612 74 H HN -0.083 nan 8.280 nan 0.000 0.703 75 V N 0.908 120.553 119.914 -0.449 0.000 2.969 75 V HA 0.778 4.899 4.120 0.001 0.000 0.304 75 V C -0.750 175.222 176.094 -0.203 0.000 1.192 75 V CA -0.229 61.843 62.300 -0.380 0.000 0.962 75 V CB 1.661 33.132 31.823 -0.588 0.000 1.045 75 V HN 0.776 nan 8.190 nan 0.000 0.428 76 A N 2.759 125.524 122.820 -0.092 0.000 2.610 76 A HA 1.071 5.391 4.320 0.001 0.000 0.291 76 A C -1.087 176.511 177.584 0.024 0.000 1.086 76 A CA -0.102 51.905 52.037 -0.050 0.000 0.677 76 A CB 2.013 20.962 19.000 -0.084 0.000 1.278 76 A HN 2.120 nan 8.150 nan 0.000 0.414 77 A N -0.368 122.482 122.820 0.049 0.000 2.549 77 A HA 0.920 5.241 4.320 0.001 0.000 0.297 77 A C -0.393 177.236 177.584 0.076 0.000 1.061 77 A CA 0.087 52.164 52.037 0.067 0.000 0.690 77 A CB 1.318 20.358 19.000 0.066 0.000 1.287 77 A HN 2.515 nan 8.150 nan 0.000 0.402 78 A N 1.138 123.987 122.820 0.049 0.000 2.330 78 A HA 0.810 5.130 4.320 0.001 0.000 0.327 78 A C 0.413 178.019 177.584 0.035 0.000 1.155 78 A CA 0.113 52.155 52.037 0.008 0.000 0.803 78 A CB 0.424 19.416 19.000 -0.014 0.000 1.208 78 A HN 1.631 nan 8.150 nan 0.000 0.477 79 T N -0.709 113.865 114.554 0.034 0.000 2.902 79 T HA 0.682 5.033 4.350 0.001 0.000 0.280 79 T C 0.091 174.813 174.700 0.038 0.000 0.992 79 T CA -0.380 61.763 62.100 0.072 0.000 1.015 79 T CB 1.388 70.343 68.868 0.146 0.000 1.044 79 T HN 1.273 nan 8.240 nan 0.000 0.520 80 S N 0.261 115.989 115.700 0.047 0.000 2.481 80 S HA 0.626 5.096 4.470 0.001 0.000 0.262 80 S C -0.206 174.422 174.600 0.047 0.000 1.061 80 S CA 0.157 58.378 58.200 0.035 0.000 1.039 80 S CB 0.081 63.293 63.200 0.021 0.000 1.170 80 S HN 1.686 nan 8.310 nan 0.000 0.437 81 G N 3.010 111.839 108.800 0.049 0.000 2.441 81 G HA2 0.200 4.161 3.960 0.001 0.000 0.222 81 G HA3 0.200 4.161 3.960 0.001 0.000 0.222 81 G C -1.756 173.180 174.900 0.059 0.000 1.254 81 G CA -0.315 44.820 45.100 0.058 0.000 0.959 81 G HN 1.148 nan 8.290 nan 0.000 0.474 82 L N 0.890 122.155 121.223 0.070 0.000 2.305 82 L HA 0.576 4.917 4.340 0.001 0.000 0.281 82 L C 1.611 178.523 176.870 0.070 0.000 1.085 82 L CA -0.522 54.358 54.840 0.066 0.000 0.813 82 L CB 0.421 42.522 42.059 0.070 0.000 1.157 82 L HN 0.344 nan 8.230 nan 0.000 0.436 83 V N 3.388 123.342 119.914 0.067 0.000 2.720 83 V HA -0.263 3.858 4.120 0.001 0.000 0.256 83 V C 2.693 178.823 176.094 0.060 0.000 1.082 83 V CA 1.990 64.336 62.300 0.077 0.000 1.101 83 V CB -0.294 31.577 31.823 0.081 0.000 0.693 83 V HN 1.053 nan 8.190 nan 0.000 0.479 84 A N 0.131 122.984 122.820 0.056 0.000 1.917 84 A HA -0.251 4.069 4.320 0.001 0.000 0.219 84 A C 1.734 179.344 177.584 0.043 0.000 1.182 84 A CA 2.283 54.351 52.037 0.051 0.000 0.633 84 A CB -0.429 18.609 19.000 0.063 0.000 0.819 84 A HN 0.582 nan 8.150 nan 0.000 0.448 85 D N -1.161 119.274 120.400 0.058 0.000 2.363 85 D HA 0.449 5.089 4.640 0.001 0.000 0.214 85 D C 1.472 177.745 176.300 -0.046 0.000 1.093 85 D CA 0.692 54.709 54.000 0.028 0.000 0.837 85 D CB 0.193 41.087 40.800 0.155 0.000 0.948 85 D HN 0.413 nan 8.370 nan 0.000 0.507 86 A N 1.095 123.915 122.820 -0.000 0.000 1.858 86 A HA -0.064 4.257 4.320 0.001 0.000 0.215 86 A C 2.054 179.577 177.584 -0.101 0.000 1.320 86 A CA 0.573 52.624 52.037 0.023 0.000 0.601 86 A CB -0.270 18.820 19.000 0.151 0.000 0.976 86 A HN 0.002 nan 8.150 nan 0.000 0.470 87 R N -0.352 120.068 120.500 -0.134 0.000 2.222 87 R HA -0.279 4.062 4.340 0.001 0.000 0.235 87 R C 2.107 178.231 176.300 -0.293 0.000 1.112 87 R CA 2.870 58.771 56.100 -0.331 0.000 0.897 87 R CB -1.610 28.576 30.300 -0.191 0.000 0.882 87 R HN 0.586 nan 8.270 nan 0.000 0.429 88 V N -0.160 119.636 119.914 -0.196 0.000 2.252 88 V HA -0.315 3.806 4.120 0.001 0.000 0.255 88 V C 2.326 178.256 176.094 -0.272 0.000 1.071 88 V CA 2.290 64.471 62.300 -0.198 0.000 1.050 88 V CB -1.033 30.703 31.823 -0.146 0.000 0.654 88 V HN 0.179 nan 8.190 nan 0.000 0.448 89 L N 0.618 121.636 121.223 -0.341 0.000 2.013 89 L HA -0.144 4.197 4.340 0.001 0.000 0.212 89 L C 2.480 179.187 176.870 -0.272 0.000 1.073 89 L CA 2.748 57.365 54.840 -0.372 0.000 0.753 89 L CB -0.899 40.928 42.059 -0.388 0.000 0.890 89 L HN 0.678 nan 8.230 nan 0.000 0.432 90 I N -2.502 117.897 120.570 -0.285 0.000 2.193 90 I HA -0.146 4.025 4.170 0.001 0.000 0.240 90 I C 1.440 177.408 176.117 -0.248 0.000 1.084 90 I CA 1.495 62.630 61.300 -0.275 0.000 1.365 90 I CB -0.886 36.884 38.000 -0.383 0.000 1.064 90 I HN 0.018 nan 8.210 nan 0.000 0.410 91 D N 0.410 120.644 120.400 -0.277 0.000 2.408 91 D HA -0.105 4.536 4.640 0.001 0.000 0.248 91 D C 1.655 177.867 176.300 -0.147 0.000 1.122 91 D CA 0.697 54.581 54.000 -0.193 0.000 0.964 91 D CB -0.154 40.540 40.800 -0.177 0.000 0.884 91 D HN 0.471 nan 8.370 nan 0.000 0.524 92 R N -1.104 119.302 120.500 -0.157 0.000 2.637 92 R HA 0.327 4.668 4.340 0.001 0.000 0.262 92 R C 1.298 177.528 176.300 -0.117 0.000 0.959 92 R CA 0.650 56.673 56.100 -0.129 0.000 1.061 92 R CB -0.101 30.106 30.300 -0.155 0.000 1.610 92 R HN -0.066 nan 8.270 nan 0.000 0.548 93 A N 0.782 123.524 122.820 -0.130 0.000 1.903 93 A HA 0.135 4.456 4.320 0.001 0.000 0.213 93 A C 1.843 179.382 177.584 -0.076 0.000 1.185 93 A CA 0.761 52.738 52.037 -0.100 0.000 0.628 93 A CB -0.281 18.658 19.000 -0.102 0.000 0.830 93 A HN 0.254 nan 8.150 nan 0.000 0.446 94 R N -1.103 119.344 120.500 -0.087 0.000 2.211 94 R HA -0.120 4.221 4.340 0.001 0.000 0.240 94 R C 1.796 178.071 176.300 -0.041 0.000 1.144 94 R CA 1.256 57.316 56.100 -0.065 0.000 0.992 94 R CB -0.330 29.921 30.300 -0.082 0.000 0.869 94 R HN 0.471 nan 8.270 nan 0.000 0.462 95 L N 0.109 121.304 121.223 -0.047 0.000 2.121 95 L HA -0.019 4.322 4.340 0.001 0.000 0.200 95 L C 1.906 178.776 176.870 -0.000 0.000 1.077 95 L CA 1.557 56.382 54.840 -0.025 0.000 0.766 95 L CB -0.211 41.825 42.059 -0.038 0.000 0.931 95 L HN -0.091 nan 8.230 nan 0.000 0.452 96 E N -0.593 119.603 120.200 -0.008 0.000 2.396 96 E HA -0.148 4.202 4.350 0.001 0.000 0.200 96 E C 1.878 178.512 176.600 0.057 0.000 1.023 96 E CA 0.956 57.370 56.400 0.022 0.000 0.857 96 E CB -0.001 29.701 29.700 0.003 0.000 0.775 96 E HN 0.538 nan 8.360 nan 0.000 0.525 97 A N -0.352 122.488 122.820 0.033 0.000 1.984 97 A HA -0.044 4.277 4.320 0.001 0.000 0.214 97 A C 1.905 179.549 177.584 0.100 0.000 1.173 97 A CA 0.602 52.666 52.037 0.046 0.000 0.673 97 A CB 0.031 19.035 19.000 0.007 0.000 0.830 97 A HN 0.111 nan 8.150 nan 0.000 0.453 98 Q N -0.564 119.283 119.800 0.078 0.000 2.339 98 Q HA 0.206 4.547 4.340 0.001 0.000 0.205 98 Q C 1.946 178.005 176.000 0.099 0.000 0.925 98 Q CA 0.376 56.229 55.803 0.084 0.000 0.898 98 Q CB -0.124 28.641 28.738 0.045 0.000 1.013 98 Q HN 0.712 nan 8.270 nan 0.000 0.504 99 I N 0.282 120.907 120.570 0.092 0.000 2.208 99 I HA -0.341 3.830 4.170 0.001 0.000 0.245 99 I C 2.249 178.451 176.117 0.141 0.000 1.097 99 I CA 1.436 62.789 61.300 0.087 0.000 1.363 99 I CB -0.277 37.766 38.000 0.073 0.000 1.051 99 I HN 0.177 nan 8.210 nan 0.000 0.413 100 Y N 1.381 121.724 120.300 0.072 0.000 2.128 100 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 100 Y C 2.680 178.671 175.900 0.150 0.000 1.154 100 Y CA 1.622 59.798 58.100 0.128 0.000 1.149 100 Y CB -0.175 38.324 38.460 0.065 0.000 0.976 100 Y HN -0.034 nan 8.280 nan 0.000 0.505 101 R N 0.598 121.311 120.500 0.354 0.000 2.328 101 R HA -0.111 4.229 4.340 0.001 0.000 0.207 101 R C 1.841 178.216 176.300 0.125 0.000 1.056 101 R CA 1.132 57.380 56.100 0.247 0.000 1.016 101 R CB -0.298 30.099 30.300 0.161 0.000 0.872 101 R HN 0.620 nan 8.270 nan 0.000 0.471 102 L N -1.011 120.261 121.223 0.083 0.000 2.537 102 L HA 0.156 4.497 4.340 0.001 0.000 0.224 102 L C 0.855 177.708 176.870 -0.029 0.000 1.065 102 L CA 0.579 55.434 54.840 0.026 0.000 0.860 102 L CB 0.561 42.631 42.059 0.019 0.000 1.086 102 L HN 0.017 nan 8.230 nan 0.000 0.482 103 T N -3.534 110.982 114.554 -0.062 0.000 3.223 103 T HA 0.254 4.605 4.350 0.001 0.000 0.259 103 T C 0.311 174.742 174.700 -0.448 0.000 1.015 103 T CA -0.047 61.919 62.100 -0.223 0.000 0.908 103 T CB -0.034 68.691 68.868 -0.238 0.000 1.054 103 T HN 0.444 nan 8.240 nan 0.000 0.567 104 Y N -0.245 119.951 120.300 -0.174 0.000 2.811 104 Y HA 0.454 5.004 4.550 0.001 0.000 0.256 104 Y C 2.017 177.876 175.900 -0.069 0.000 1.135 104 Y CA 0.088 58.085 58.100 -0.171 0.000 1.178 104 Y CB 0.288 38.541 38.460 -0.345 0.000 1.385 104 Y HN 0.289 nan 8.280 nan 0.000 0.498 105 G N 0.386 109.271 108.800 0.141 0.000 2.339 105 G HA2 -0.206 3.754 3.960 0.001 0.000 0.209 105 G HA3 -0.206 3.754 3.960 0.001 0.000 0.209 105 G C -0.031 174.943 174.900 0.122 0.000 1.015 105 G CA -0.124 45.038 45.100 0.102 0.000 0.635 105 G HN 0.222 nan 8.290 nan 0.000 0.499 106 E N 2.148 122.460 120.200 0.185 0.000 2.299 106 E HA 0.328 4.679 4.350 0.001 0.000 0.272 106 E C -0.043 176.650 176.600 0.154 0.000 1.043 106 E CA -0.231 56.269 56.400 0.167 0.000 0.895 106 E CB 0.501 30.324 29.700 0.205 0.000 1.011 106 E HN 0.507 nan 8.360 nan 0.000 0.432 107 E N 2.609 122.795 120.200 -0.022 0.000 2.868 107 E HA -0.147 4.203 4.350 0.001 0.000 0.246 107 E C 0.256 176.784 176.600 -0.120 0.000 0.962 107 E CA 0.226 56.514 56.400 -0.187 0.000 0.955 107 E CB 0.219 29.569 29.700 -0.585 0.000 0.903 107 E HN 0.467 nan 8.360 nan 0.000 0.524 108 I N 2.966 123.472 120.570 -0.106 0.000 2.741 108 I HA -0.100 4.070 4.170 0.001 0.000 0.288 108 I C 0.565 176.508 176.117 -0.291 0.000 1.192 108 I CA 0.343 61.321 61.300 -0.538 0.000 1.426 108 I CB 0.578 38.239 38.000 -0.565 0.000 1.367 108 I HN 0.390 nan 8.210 nan 0.000 0.563 109 S N 6.044 121.497 115.700 -0.412 0.000 2.558 109 S HA 0.056 4.526 4.470 0.001 0.000 0.291 109 S C 1.199 175.720 174.600 -0.131 0.000 1.306 109 S CA -0.200 57.898 58.200 -0.170 0.000 1.056 109 S CB 0.441 63.545 63.200 -0.160 0.000 0.836 109 S HN 0.594 nan 8.310 nan 0.000 0.504 110 I N 3.305 123.865 120.570 -0.016 0.000 2.233 110 I HA -0.074 4.096 4.170 0.001 0.000 0.243 110 I C 2.519 178.586 176.117 -0.084 0.000 1.093 110 I CA 1.205 62.515 61.300 0.017 0.000 1.380 110 I CB -0.532 37.578 38.000 0.184 0.000 1.067 110 I HN 0.799 nan 8.210 nan 0.000 0.413 111 E N 1.063 121.217 120.200 -0.076 0.000 2.267 111 E HA -0.233 4.117 4.350 0.001 0.000 0.197 111 E C 2.179 178.606 176.600 -0.289 0.000 0.998 111 E CA 1.214 57.419 56.400 -0.325 0.000 0.830 111 E CB 0.194 29.830 29.700 -0.106 0.000 0.751 111 E HN 0.311 nan 8.360 nan 0.000 0.491 112 M N 0.155 119.636 119.600 -0.198 0.000 2.155 112 M HA -0.043 4.437 4.480 0.001 0.000 0.258 112 M C 2.354 178.547 176.300 -0.179 0.000 1.092 112 M CA 0.656 55.851 55.300 -0.174 0.000 1.153 112 M CB -1.471 31.024 32.600 -0.174 0.000 1.316 112 M HN 0.235 nan 8.290 nan 0.000 0.431 113 L N 1.161 122.267 121.223 -0.196 0.000 2.030 113 L HA -0.246 4.094 4.340 0.001 0.000 0.222 113 L C 2.413 179.195 176.870 -0.147 0.000 1.082 113 L CA 2.680 57.429 54.840 -0.152 0.000 0.785 113 L CB -1.314 40.663 42.059 -0.137 0.000 0.895 113 L HN 0.309 nan 8.230 nan 0.000 0.439 114 A N -0.486 122.210 122.820 -0.208 0.000 1.848 114 A HA -0.323 3.997 4.320 0.001 0.000 0.217 114 A C 2.250 179.718 177.584 -0.193 0.000 1.220 114 A CA 2.448 54.341 52.037 -0.239 0.000 0.645 114 A CB -0.939 17.759 19.000 -0.504 0.000 0.842 114 A HN 0.554 nan 8.150 nan 0.000 0.451 115 K N -0.853 119.411 120.400 -0.226 0.000 2.521 115 K HA -0.234 4.086 4.320 0.001 0.000 0.198 115 K C 1.853 178.402 176.600 -0.085 0.000 1.046 115 K CA 1.611 57.810 56.287 -0.146 0.000 0.931 115 K CB -0.095 32.325 32.500 -0.133 0.000 0.764 115 K HN 0.398 nan 8.250 nan 0.000 0.487 116 K N 1.562 121.913 120.400 -0.082 0.000 2.057 116 K HA -0.028 4.292 4.320 0.001 0.000 0.209 116 K C 1.798 178.370 176.600 -0.046 0.000 1.028 116 K CA 0.726 56.984 56.287 -0.048 0.000 0.950 116 K CB -0.304 32.173 32.500 -0.038 0.000 0.784 116 K HN 0.047 nan 8.250 nan 0.000 0.448 117 I N 0.101 120.634 120.570 -0.063 0.000 2.800 117 I HA -0.175 3.996 4.170 0.001 0.000 0.266 117 I C 1.658 177.750 176.117 -0.043 0.000 1.249 117 I CA 1.321 62.577 61.300 -0.072 0.000 1.458 117 I CB -1.724 36.215 38.000 -0.101 0.000 1.093 117 I HN 0.192 nan 8.210 nan 0.000 0.466 118 C N 1.239 120.518 119.300 -0.035 0.000 2.563 118 C HA 0.062 4.522 4.460 0.001 0.000 0.268 118 C C 2.193 177.193 174.990 0.017 0.000 1.365 118 C CA 0.332 59.346 59.018 -0.007 0.000 1.754 118 C CB -0.869 26.851 27.740 -0.032 0.000 1.932 118 C HN 0.502 nan 8.230 nan 0.000 0.536 119 D N 0.802 121.205 120.400 0.005 0.000 2.162 119 D HA 0.025 4.666 4.640 0.001 0.000 0.205 119 D C 1.984 178.313 176.300 0.048 0.000 0.964 119 D CA 0.994 55.009 54.000 0.025 0.000 0.847 119 D CB -0.254 40.553 40.800 0.012 0.000 0.988 119 D HN 0.444 nan 8.370 nan 0.000 0.480 120 I N 0.900 121.489 120.570 0.031 0.000 2.091 120 I HA -0.313 3.858 4.170 0.001 0.000 0.239 120 I C 2.343 178.537 176.117 0.128 0.000 1.061 120 I CA 1.228 62.552 61.300 0.040 0.000 1.317 120 I CB -0.302 37.680 38.000 -0.030 0.000 1.031 120 I HN -0.081 nan 8.210 nan 0.000 0.401 121 K N 0.311 120.820 120.400 0.181 0.000 2.218 121 K HA -0.253 4.067 4.320 0.001 0.000 0.205 121 K C 2.266 178.981 176.600 0.190 0.000 1.046 121 K CA 1.293 57.768 56.287 0.314 0.000 0.933 121 K CB -0.088 32.574 32.500 0.270 0.000 0.728 121 K HN 0.284 nan 8.250 nan 0.000 0.454 122 Q N -0.079 119.805 119.800 0.139 0.000 2.163 122 Q HA -0.015 4.326 4.340 0.001 0.000 0.198 122 Q C 1.845 177.937 176.000 0.154 0.000 0.954 122 Q CA 1.446 57.323 55.803 0.123 0.000 0.851 122 Q CB -0.010 28.783 28.738 0.093 0.000 0.928 122 Q HN 0.313 nan 8.270 nan 0.000 0.459 123 A N -0.120 122.794 122.820 0.157 0.000 1.902 123 A HA -0.157 4.164 4.320 0.001 0.000 0.217 123 A C 1.829 179.558 177.584 0.241 0.000 1.181 123 A CA 0.999 53.137 52.037 0.168 0.000 0.623 123 A CB -1.142 17.890 19.000 0.052 0.000 0.818 123 A HN 0.527 nan 8.150 nan 0.000 0.443 124 Y N 0.307 120.595 120.300 -0.018 0.000 2.716 124 Y HA -0.139 4.411 4.550 0.001 0.000 0.302 124 Y C 2.416 178.270 175.900 -0.076 0.000 1.160 124 Y CA 0.868 58.899 58.100 -0.116 0.000 1.362 124 Y CB -0.045 38.180 38.460 -0.390 0.000 0.988 124 Y HN 0.342 nan 8.280 nan 0.000 0.546 125 T N -0.707 113.927 114.554 0.134 0.000 2.901 125 T HA -0.132 4.219 4.350 0.001 0.000 0.252 125 T C 1.255 176.016 174.700 0.102 0.000 1.035 125 T CA 0.999 63.153 62.100 0.090 0.000 1.142 125 T CB 0.010 68.937 68.868 0.098 0.000 0.869 125 T HN 0.448 nan 8.240 nan 0.000 0.442 126 Q N 0.612 120.513 119.800 0.169 0.000 2.225 126 Q HA 0.313 4.654 4.340 0.001 0.000 0.259 126 Q C -0.857 175.109 176.000 -0.057 0.000 0.872 126 Q CA -0.295 55.557 55.803 0.081 0.000 1.042 126 Q CB -0.059 28.714 28.738 0.058 0.000 1.142 126 Q HN 0.432 nan 8.270 nan 0.000 0.463 127 H N -0.508 118.545 119.070 -0.028 0.000 2.768 127 H HA 0.490 5.046 4.556 0.001 0.000 0.371 127 H C 0.039 175.316 175.328 -0.086 0.000 1.151 127 H CA -0.235 55.783 56.048 -0.051 0.000 1.165 127 H CB 1.829 31.560 29.762 -0.052 0.000 1.722 127 H HN 0.408 nan 8.280 nan 0.000 0.543 128 G N 0.919 109.737 108.800 0.030 0.000 2.281 128 G HA2 0.194 4.154 3.960 0.001 0.000 0.236 128 G HA3 0.194 4.154 3.960 0.001 0.000 0.236 128 G C 0.737 175.609 174.900 -0.046 0.000 1.053 128 G CA 0.296 45.388 45.100 -0.012 0.000 0.874 128 G HN 1.072 nan 8.290 nan 0.000 0.450 129 G N -0.547 108.222 108.800 -0.052 0.000 2.318 129 G HA2 0.241 4.202 3.960 0.001 0.000 0.218 129 G HA3 0.241 4.202 3.960 0.001 0.000 0.218 129 G C -0.012 174.809 174.900 -0.132 0.000 0.329 129 G CA 0.651 45.709 45.100 -0.070 0.000 1.034 129 G HN 2.064 nan 8.290 nan 0.000 0.438 130 V N 3.862 123.678 119.914 -0.163 0.000 2.872 130 V HA 0.556 4.676 4.120 0.001 0.000 0.257 130 V C -0.181 175.774 176.094 -0.232 0.000 1.698 130 V CA -0.480 61.661 62.300 -0.265 0.000 0.913 130 V CB 1.457 32.945 31.823 -0.559 0.000 1.269 130 V HN 1.363 nan 8.190 nan 0.000 0.463 131 R N 5.844 126.245 120.500 -0.165 0.000 2.234 131 R HA 0.664 5.004 4.340 0.001 0.000 0.324 131 R C -2.649 173.557 176.300 -0.156 0.000 1.054 131 R CA -1.511 54.529 56.100 -0.101 0.000 0.912 131 R CB 0.766 31.047 30.300 -0.032 0.000 1.030 131 R HN 0.459 nan 8.270 nan 0.000 0.455 132 P HA -0.154 nan 4.420 nan 0.000 0.269 132 P C -0.858 176.355 177.300 -0.144 0.000 1.200 132 P CA 0.432 63.419 63.100 -0.187 0.000 0.779 132 P CB 0.294 31.973 31.700 -0.035 0.000 0.841 133 F N 0.049 120.082 119.950 0.138 0.000 2.412 133 F HA 0.309 4.837 4.527 0.001 0.000 0.348 133 F C 1.759 177.601 175.800 0.070 0.000 1.102 133 F CA -0.257 57.798 58.000 0.092 0.000 1.196 133 F CB 0.351 39.379 39.000 0.047 0.000 1.144 133 F HN 0.252 nan 8.300 nan 0.000 0.541 134 G N 2.688 111.636 108.800 0.247 0.000 3.458 134 G HA2 0.405 4.365 3.960 0.001 0.000 0.256 134 G HA3 0.405 4.365 3.960 0.001 0.000 0.256 134 G C -0.974 174.006 174.900 0.134 0.000 0.938 134 G CA -0.135 45.057 45.100 0.154 0.000 1.890 134 G HN 0.602 nan 8.290 nan 0.000 0.639 135 V N -0.971 119.029 119.914 0.142 0.000 3.000 135 V HA 0.785 4.906 4.120 0.001 0.000 0.300 135 V C -0.980 175.170 176.094 0.092 0.000 1.251 135 V CA -0.695 61.667 62.300 0.103 0.000 0.972 135 V CB 2.088 33.960 31.823 0.083 0.000 1.065 135 V HN 0.201 nan 8.190 nan 0.000 0.431 136 S N 5.724 121.467 115.700 0.072 0.000 2.537 136 S HA 0.842 5.313 4.470 0.001 0.000 0.301 136 S C -0.669 173.968 174.600 0.062 0.000 1.092 136 S CA -0.606 57.636 58.200 0.069 0.000 1.048 136 S CB 1.461 64.698 63.200 0.062 0.000 1.053 136 S HN 0.752 nan 8.310 nan 0.000 0.501 137 L N 2.461 123.724 121.223 0.067 0.000 2.333 137 L HA 0.610 4.951 4.340 0.001 0.000 0.269 137 L C -1.010 175.909 176.870 0.081 0.000 1.010 137 L CA -0.726 54.153 54.840 0.066 0.000 0.818 137 L CB 1.247 43.337 42.059 0.053 0.000 1.306 137 L HN 0.381 nan 8.230 nan 0.000 0.430 138 L N 4.133 125.398 121.223 0.071 0.000 2.353 138 L HA 0.506 4.846 4.340 0.001 0.000 0.270 138 L C -0.798 176.121 176.870 0.081 0.000 1.003 138 L CA -0.265 54.620 54.840 0.075 0.000 0.862 138 L CB 1.307 43.387 42.059 0.035 0.000 1.221 138 L HN 0.466 nan 8.230 nan 0.000 0.430 139 I N 2.904 123.548 120.570 0.123 0.000 2.312 139 I HA 0.655 4.826 4.170 0.001 0.000 0.290 139 I C 0.310 176.498 176.117 0.118 0.000 1.008 139 I CA -0.121 61.254 61.300 0.124 0.000 1.226 139 I CB 1.518 39.616 38.000 0.163 0.000 1.371 139 I HN 0.565 nan 8.210 nan 0.000 0.468 140 A N 4.513 127.366 122.820 0.056 0.000 2.430 140 A HA 1.046 5.367 4.320 0.001 0.000 0.300 140 A C -0.130 177.456 177.584 0.003 0.000 1.124 140 A CA -0.297 51.749 52.037 0.016 0.000 0.766 140 A CB 1.905 20.904 19.000 -0.002 0.000 1.328 140 A HN 0.891 nan 8.150 nan 0.000 0.424 141 G N -0.875 107.918 108.800 -0.011 0.000 2.323 141 G HA2 0.460 4.420 3.960 0.001 0.000 0.291 141 G HA3 0.460 4.420 3.960 0.001 0.000 0.291 141 G C -1.966 172.937 174.900 0.005 0.000 1.278 141 G CA -0.576 44.507 45.100 -0.028 0.000 0.860 141 G HN 0.688 nan 8.290 nan 0.000 0.504 142 I N 1.621 122.214 120.570 0.039 0.000 2.354 142 I HA 0.344 4.514 4.170 0.001 0.000 0.286 142 I C -0.965 175.235 176.117 0.138 0.000 1.007 142 I CA -0.806 60.548 61.300 0.090 0.000 1.167 142 I CB 1.109 39.179 38.000 0.117 0.000 1.320 142 I HN 0.441 nan 8.210 nan 0.000 0.458 143 D N 7.618 128.075 120.400 0.095 0.000 2.518 143 D HA 0.188 4.828 4.640 0.001 0.000 0.230 143 D C -0.130 176.210 176.300 0.067 0.000 1.138 143 D CA -0.213 53.844 54.000 0.095 0.000 0.964 143 D CB 0.150 41.003 40.800 0.088 0.000 1.011 143 D HN 0.341 nan 8.370 nan 0.000 0.517 144 K N 3.160 123.599 120.400 0.065 0.000 4.868 144 K HA -0.260 4.060 4.320 0.001 0.000 0.314 144 K C 0.198 176.820 176.600 0.037 0.000 0.932 144 K CA 0.301 56.613 56.287 0.041 0.000 0.998 144 K CB -0.730 31.788 32.500 0.031 0.000 1.704 144 K HN 0.484 nan 8.250 nan 0.000 0.426 145 N N -0.999 117.724 118.700 0.037 0.000 2.922 145 N HA -0.230 4.511 4.740 0.001 0.000 0.231 145 N C 0.038 175.564 175.510 0.028 0.000 0.889 145 N CA 2.068 55.136 53.050 0.030 0.000 1.027 145 N CB -0.548 37.953 38.487 0.023 0.000 1.059 145 N HN 0.746 nan 8.380 nan 0.000 0.613 146 E N 0.904 121.123 120.200 0.032 0.000 2.001 146 E HA 0.606 4.957 4.350 0.001 0.000 0.279 146 E C -0.629 175.985 176.600 0.023 0.000 1.045 146 E CA -0.251 56.164 56.400 0.026 0.000 0.833 146 E CB 0.421 30.139 29.700 0.030 0.000 1.077 146 E HN 0.338 nan 8.360 nan 0.000 0.397 147 A N 5.669 128.495 122.820 0.010 0.000 2.276 147 A HA 0.639 4.959 4.320 0.001 0.000 0.300 147 A C -0.217 177.340 177.584 -0.045 0.000 1.235 147 A CA -0.460 51.575 52.037 -0.002 0.000 0.867 147 A CB 0.428 19.431 19.000 0.005 0.000 1.137 147 A HN 0.693 nan 8.150 nan 0.000 0.527 148 R N 0.721 121.167 120.500 -0.091 0.000 2.888 148 R HA 0.736 5.077 4.340 0.001 0.000 0.264 148 R C -1.726 174.373 176.300 -0.336 0.000 1.045 148 R CA -0.896 55.059 56.100 -0.242 0.000 0.962 148 R CB 1.878 31.974 30.300 -0.340 0.000 1.210 148 R HN 0.587 nan 8.270 nan 0.000 0.479 149 L N 0.715 121.611 121.223 -0.545 0.000 2.388 149 L HA 0.657 4.997 4.340 0.001 0.000 0.264 149 L C -1.834 174.623 176.870 -0.688 0.000 0.998 149 L CA -0.380 54.210 54.840 -0.417 0.000 0.817 149 L CB 1.845 43.803 42.059 -0.170 0.000 1.338 149 L HN 0.458 nan 8.230 nan 0.000 0.414 150 F N 1.902 121.886 119.950 0.056 0.000 2.578 150 F HA 0.528 5.056 4.527 0.001 0.000 0.311 150 F C -0.349 175.510 175.800 0.098 0.000 1.094 150 F CA -0.614 57.421 58.000 0.058 0.000 0.923 150 F CB 2.003 41.011 39.000 0.012 0.000 1.230 150 F HN 0.514 nan 8.300 nan 0.000 0.450 151 E N 1.551 121.957 120.200 0.343 0.000 2.171 151 E HA 0.557 4.907 4.350 0.001 0.000 0.271 151 E C -0.955 175.753 176.600 0.180 0.000 0.916 151 E CA -0.554 56.006 56.400 0.266 0.000 0.774 151 E CB 1.637 31.583 29.700 0.409 0.000 1.128 151 E HN 0.729 nan 8.360 nan 0.000 0.403 152 T N 1.002 115.632 114.554 0.127 0.000 2.952 152 T HA 0.512 4.862 4.350 0.001 0.000 0.286 152 T C -0.581 174.171 174.700 0.086 0.000 1.024 152 T CA -0.872 61.280 62.100 0.086 0.000 1.029 152 T CB 1.642 70.546 68.868 0.061 0.000 1.094 152 T HN 0.478 nan 8.240 nan 0.000 0.515 153 D N 0.131 120.577 120.400 0.076 0.000 2.947 153 D HA 0.387 5.027 4.640 0.001 0.000 0.224 153 D C -2.769 173.582 176.300 0.085 0.000 1.230 153 D CA -2.319 51.727 54.000 0.076 0.000 0.871 153 D CB 1.816 42.654 40.800 0.065 0.000 1.671 153 D HN 0.190 nan 8.370 nan 0.000 0.507 154 P HA 0.036 nan 4.420 nan 0.000 0.304 154 P C -0.839 176.524 177.300 0.105 0.000 1.487 154 P CA 0.894 64.068 63.100 0.123 0.000 0.753 154 P CB -0.555 31.209 31.700 0.107 0.000 1.663 155 S N -2.415 113.342 115.700 0.095 0.000 3.225 155 S HA 0.418 4.889 4.470 0.001 0.000 0.128 155 S C -0.003 174.637 174.600 0.065 0.000 0.806 155 S CA -0.426 57.823 58.200 0.082 0.000 0.814 155 S CB -1.164 62.074 63.200 0.062 0.000 1.476 155 S HN 0.497 nan 8.310 nan 0.000 0.608 156 G N 0.352 109.190 108.800 0.063 0.000 2.778 156 G HA2 0.418 4.378 3.960 0.001 0.000 0.686 156 G HA3 0.418 4.378 3.960 0.001 0.000 0.686 156 G C -0.090 174.828 174.900 0.031 0.000 1.309 156 G CA -0.428 44.696 45.100 0.040 0.000 0.904 156 G HN 2.398 nan 8.290 nan 0.000 0.593 157 A N 1.533 124.361 122.820 0.013 0.000 2.517 157 A HA 0.555 4.875 4.320 0.001 0.000 0.300 157 A C 0.011 177.591 177.584 -0.008 0.000 1.225 157 A CA -0.131 51.915 52.037 0.015 0.000 0.883 157 A CB 0.127 19.153 19.000 0.043 0.000 1.459 157 A HN 1.502 nan 8.150 nan 0.000 0.437 158 L N 3.232 124.444 121.223 -0.017 0.000 2.919 158 L HA 0.258 4.598 4.340 0.001 0.000 0.242 158 L C -0.011 176.847 176.870 -0.020 0.000 1.366 158 L CA 0.371 55.195 54.840 -0.027 0.000 1.212 158 L CB -0.656 41.387 42.059 -0.027 0.000 1.604 158 L HN 0.683 nan 8.230 nan 0.000 0.433 159 I N -1.848 118.717 120.570 -0.008 0.000 2.428 159 I HA 0.325 4.495 4.170 0.001 0.000 0.279 159 I C -0.083 175.962 176.117 -0.120 0.000 1.040 159 I CA -0.413 60.797 61.300 -0.150 0.000 1.171 159 I CB 1.133 38.982 38.000 -0.252 0.000 1.312 159 I HN 0.183 nan 8.210 nan 0.000 0.470 160 E N 6.539 126.688 120.200 -0.085 0.000 1.986 160 E HA 0.274 4.625 4.350 0.001 0.000 0.264 160 E C -1.066 175.401 176.600 -0.221 0.000 1.023 160 E CA -0.591 55.765 56.400 -0.073 0.000 0.834 160 E CB 0.572 30.319 29.700 0.078 0.000 1.111 160 E HN 0.574 nan 8.360 nan 0.000 0.417 161 Y N 2.163 122.392 120.300 -0.119 0.000 2.281 161 Y HA 0.065 4.616 4.550 0.001 0.000 0.337 161 Y C 1.461 177.244 175.900 -0.195 0.000 1.304 161 Y CA -0.178 57.835 58.100 -0.146 0.000 1.465 161 Y CB 0.631 39.001 38.460 -0.149 0.000 1.350 161 Y HN 0.360 nan 8.280 nan 0.000 0.575 162 K N 0.464 120.835 120.400 -0.048 0.000 2.367 162 K HA 0.520 4.841 4.320 0.001 0.000 0.194 162 K C -1.186 175.163 176.600 -0.418 0.000 1.027 162 K CA 0.472 56.654 56.287 -0.175 0.000 1.075 162 K CB 0.530 32.942 32.500 -0.146 0.000 0.845 162 K HN 0.648 nan 8.250 nan 0.000 0.529 163 A N -1.485 121.129 122.820 -0.344 0.000 2.606 163 A HA 0.460 4.780 4.320 0.001 0.000 0.303 163 A C -0.657 176.688 177.584 -0.399 0.000 0.981 163 A CA -0.372 51.456 52.037 -0.347 0.000 0.742 163 A CB 0.448 19.159 19.000 -0.482 0.000 1.229 163 A HN -0.015 nan 8.150 nan 0.000 0.401 164 T N -0.710 113.599 114.554 -0.408 0.000 2.653 164 T HA 0.972 5.322 4.350 0.001 0.000 0.306 164 T C -1.322 173.182 174.700 -0.327 0.000 1.426 164 T CA 0.695 62.453 62.100 -0.570 0.000 1.008 164 T CB 1.230 69.332 68.868 -1.276 0.000 1.692 164 T HN 2.653 nan 8.240 nan 0.000 0.483 165 A N 0.792 123.433 122.820 -0.298 0.000 2.612 165 A HA 0.839 5.159 4.320 0.001 0.000 0.293 165 A C -1.469 176.041 177.584 -0.123 0.000 1.075 165 A CA -0.659 51.279 52.037 -0.164 0.000 0.680 165 A CB 1.024 19.951 19.000 -0.121 0.000 1.279 165 A HN 1.297 nan 8.150 nan 0.000 0.411 166 I N -1.668 118.860 120.570 -0.070 0.000 2.969 166 I HA 0.949 5.119 4.170 0.001 0.000 0.307 166 I C 0.274 176.378 176.117 -0.021 0.000 1.149 166 I CA -0.283 60.996 61.300 -0.035 0.000 1.008 166 I CB 2.050 40.045 38.000 -0.010 0.000 1.232 166 I HN 2.164 nan 8.210 nan 0.000 0.435 167 G N 2.288 111.083 108.800 -0.009 0.000 2.447 167 G HA2 -0.167 3.794 3.960 0.001 0.000 0.220 167 G HA3 -0.167 3.794 3.960 0.001 0.000 0.220 167 G C 0.249 175.146 174.900 -0.005 0.000 1.261 167 G CA 0.384 45.483 45.100 -0.003 0.000 1.000 167 G HN 1.377 nan 8.290 nan 0.000 0.515 168 S N -0.472 115.226 115.700 -0.003 0.000 2.452 168 S HA -0.067 4.403 4.470 0.001 0.000 0.253 168 S C 2.152 176.747 174.600 -0.009 0.000 1.061 168 S CA 2.961 61.159 58.200 -0.004 0.000 1.273 168 S CB -1.123 62.075 63.200 -0.005 0.000 1.191 168 S HN 2.408 nan 8.310 nan 0.000 0.430 169 G N 1.229 110.021 108.800 -0.014 0.000 3.455 169 G HA2 0.259 4.219 3.960 0.001 0.000 0.250 169 G HA3 0.259 4.219 3.960 0.001 0.000 0.250 169 G C 0.899 175.784 174.900 -0.025 0.000 1.071 169 G CA -0.408 44.682 45.100 -0.018 0.000 1.812 169 G HN 0.496 nan 8.290 nan 0.000 0.643 170 R N 0.722 121.208 120.500 -0.024 0.000 2.127 170 R HA -0.117 4.223 4.340 0.001 0.000 0.228 170 R C -0.319 175.960 176.300 -0.036 0.000 1.125 170 R CA 1.907 57.987 56.100 -0.034 0.000 0.904 170 R CB -0.944 29.340 30.300 -0.026 0.000 0.831 170 R HN 0.261 nan 8.270 nan 0.000 0.431 171 P HA -0.071 nan 4.420 nan 0.000 0.220 171 P C 1.457 178.743 177.300 -0.023 0.000 1.148 171 P CA 0.839 63.926 63.100 -0.023 0.000 0.803 171 P CB -0.017 31.674 31.700 -0.015 0.000 0.782 172 V N 0.184 120.085 119.914 -0.021 0.000 2.250 172 V HA -0.239 3.881 4.120 0.001 0.000 0.250 172 V C 2.462 178.543 176.094 -0.022 0.000 1.060 172 V CA 2.652 64.941 62.300 -0.019 0.000 1.030 172 V CB -1.289 30.523 31.823 -0.017 0.000 0.643 172 V HN 0.109 nan 8.190 nan 0.000 0.445 173 V N -3.727 116.168 119.914 -0.031 0.000 3.379 173 V HA 0.133 4.253 4.120 0.001 0.000 0.249 173 V C 1.999 178.060 176.094 -0.055 0.000 1.184 173 V CA 1.202 63.480 62.300 -0.037 0.000 1.106 173 V CB -0.142 31.658 31.823 -0.039 0.000 0.826 173 V HN 0.427 nan 8.190 nan 0.000 0.465 174 M N 0.744 120.303 119.600 -0.069 0.000 2.623 174 M HA -0.059 4.422 4.480 0.001 0.000 0.258 174 M C 1.295 177.556 176.300 -0.065 0.000 1.067 174 M CA 1.760 57.003 55.300 -0.096 0.000 1.068 174 M CB -0.090 32.453 32.600 -0.095 0.000 1.409 174 M HN 0.582 nan 8.290 nan 0.000 0.504 175 E N -1.591 118.585 120.200 -0.041 0.000 2.702 175 E HA 0.006 4.357 4.350 0.001 0.000 0.225 175 E C 1.013 177.605 176.600 -0.014 0.000 0.942 175 E CA -0.112 56.274 56.400 -0.022 0.000 1.210 175 E CB 0.357 30.049 29.700 -0.015 0.000 1.143 175 E HN 0.327 nan 8.360 nan 0.000 0.544 176 L N 0.669 121.881 121.223 -0.017 0.000 2.071 176 L HA 0.027 4.368 4.340 0.001 0.000 0.201 176 L C 1.710 178.581 176.870 0.001 0.000 1.076 176 L CA 1.473 56.308 54.840 -0.007 0.000 0.755 176 L CB -0.478 41.575 42.059 -0.010 0.000 0.915 176 L HN 0.015 nan 8.230 nan 0.000 0.445 177 L N 0.685 121.903 121.223 -0.008 0.000 2.123 177 L HA -0.283 4.057 4.340 0.001 0.000 0.217 177 L C 2.593 179.475 176.870 0.019 0.000 1.081 177 L CA 2.054 56.897 54.840 0.005 0.000 0.772 177 L CB -1.452 40.572 42.059 -0.058 0.000 0.890 177 L HN 0.505 nan 8.230 nan 0.000 0.437 178 E N -0.351 119.848 120.200 -0.001 0.000 2.324 178 E HA -0.267 4.083 4.350 0.001 0.000 0.205 178 E C 1.794 178.413 176.600 0.032 0.000 1.031 178 E CA 1.848 58.254 56.400 0.009 0.000 0.836 178 E CB 0.086 29.788 29.700 0.004 0.000 0.742 178 E HN 0.586 nan 8.360 nan 0.000 0.491 179 K N -1.237 119.187 120.400 0.041 0.000 2.363 179 K HA 0.050 4.370 4.320 0.001 0.000 0.215 179 K C 1.733 178.371 176.600 0.063 0.000 1.179 179 K CA 0.485 56.798 56.287 0.044 0.000 0.856 179 K CB -0.096 32.420 32.500 0.027 0.000 1.371 179 K HN 0.019 nan 8.250 nan 0.000 0.455 180 E N 1.458 121.695 120.200 0.062 0.000 2.435 180 E HA -0.091 4.259 4.350 0.001 0.000 0.195 180 E C 0.302 176.943 176.600 0.067 0.000 1.029 180 E CA 0.070 56.499 56.400 0.049 0.000 0.865 180 E CB -0.635 29.081 29.700 0.027 0.000 0.833 180 E HN 0.275 nan 8.360 nan 0.000 0.510 181 Y N 2.342 122.636 120.300 -0.010 0.000 2.511 181 Y HA 0.139 4.690 4.550 0.001 0.000 0.347 181 Y C 0.117 176.013 175.900 -0.006 0.000 1.257 181 Y CA 0.326 58.420 58.100 -0.010 0.000 1.469 181 Y CB 0.538 38.993 38.460 -0.009 0.000 1.353 181 Y HN -0.177 nan 8.280 nan 0.000 0.617 182 R N 2.925 122.946 120.500 -0.798 0.000 2.651 182 R HA 0.183 4.524 4.340 0.001 0.000 0.278 182 R C -1.108 174.819 176.300 -0.622 0.000 1.010 182 R CA -0.852 54.976 56.100 -0.454 0.000 0.896 182 R CB 1.228 31.365 30.300 -0.271 0.000 1.211 182 R HN 0.621 nan 8.270 nan 0.000 0.456 183 D N 1.537 121.845 120.400 -0.154 0.000 2.644 183 D HA -0.066 4.574 4.640 0.001 0.000 0.252 183 D C 0.166 176.411 176.300 -0.091 0.000 1.254 183 D CA 1.150 55.129 54.000 -0.035 0.000 0.884 183 D CB 0.245 41.078 40.800 0.056 0.000 1.034 183 D HN 0.551 nan 8.370 nan 0.000 0.473 184 D N -0.620 119.668 120.400 -0.186 0.000 2.212 184 D HA -0.069 4.572 4.640 0.001 0.000 0.311 184 D C 0.702 176.910 176.300 -0.154 0.000 1.091 184 D CA -0.336 53.587 54.000 -0.129 0.000 0.910 184 D CB 0.156 40.893 40.800 -0.104 0.000 1.707 184 D HN 0.126 nan 8.370 nan 0.000 0.522 185 I N 1.903 122.320 120.570 -0.255 0.000 3.156 185 I HA 0.119 4.289 4.170 0.001 0.000 0.327 185 I C 0.698 176.741 176.117 -0.124 0.000 1.194 185 I CA 0.396 61.567 61.300 -0.216 0.000 1.473 185 I CB -0.143 37.661 38.000 -0.326 0.000 1.294 185 I HN 0.175 nan 8.210 nan 0.000 0.548 186 T N 3.297 117.803 114.554 -0.082 0.000 2.902 186 T HA 0.481 4.831 4.350 0.001 0.000 0.287 186 T C 1.057 175.736 174.700 -0.034 0.000 1.048 186 T CA -0.515 61.556 62.100 -0.049 0.000 0.941 186 T CB 0.624 69.467 68.868 -0.041 0.000 1.432 186 T HN 0.667 nan 8.240 nan 0.000 0.586 187 L N -0.049 121.160 121.223 -0.024 0.000 2.007 187 L HA 0.007 4.347 4.340 0.001 0.000 0.205 187 L C 2.396 179.253 176.870 -0.021 0.000 1.073 187 L CA 1.477 56.306 54.840 -0.018 0.000 0.744 187 L CB -0.453 41.596 42.059 -0.018 0.000 0.898 187 L HN 0.686 nan 8.230 nan 0.000 0.435 188 D N -0.576 119.810 120.400 -0.024 0.000 2.378 188 D HA -0.147 4.493 4.640 0.001 0.000 0.227 188 D C 1.735 178.019 176.300 -0.026 0.000 1.012 188 D CA 0.655 54.640 54.000 -0.024 0.000 0.905 188 D CB 0.357 41.143 40.800 -0.024 0.000 0.895 188 D HN 0.429 nan 8.370 nan 0.000 0.532 189 E N -0.198 119.983 120.200 -0.031 0.000 2.216 189 E HA 0.021 4.371 4.350 0.001 0.000 0.192 189 E C 1.916 178.496 176.600 -0.033 0.000 0.973 189 E CA 0.293 56.670 56.400 -0.038 0.000 0.851 189 E CB 0.240 29.907 29.700 -0.055 0.000 0.804 189 E HN 0.149 nan 8.360 nan 0.000 0.477 190 G N 0.853 109.639 108.800 -0.023 0.000 2.939 190 G HA2 -0.066 3.895 3.960 0.001 0.000 0.210 190 G HA3 -0.066 3.895 3.960 0.001 0.000 0.210 190 G C 1.200 176.098 174.900 -0.004 0.000 1.160 190 G CA 0.075 45.174 45.100 -0.001 0.000 0.770 190 G HN 0.205 nan 8.290 nan 0.000 0.543 191 L N 1.282 122.496 121.223 -0.014 0.000 2.035 191 L HA -0.285 4.056 4.340 0.001 0.000 0.243 191 L C 2.637 179.498 176.870 -0.015 0.000 1.100 191 L CA 2.839 57.668 54.840 -0.018 0.000 0.835 191 L CB -0.799 41.248 42.059 -0.021 0.000 0.927 191 L HN 0.396 nan 8.230 nan 0.000 0.442 192 E N -0.816 119.376 120.200 -0.014 0.000 2.085 192 E HA -0.254 4.097 4.350 0.001 0.000 0.194 192 E C 2.119 178.715 176.600 -0.007 0.000 0.994 192 E CA 1.238 57.631 56.400 -0.012 0.000 0.801 192 E CB -0.332 29.361 29.700 -0.013 0.000 0.743 192 E HN 0.335 nan 8.360 nan 0.000 0.453 193 L N 1.241 122.464 121.223 -0.000 0.000 2.056 193 L HA -0.369 3.972 4.340 0.001 0.000 0.237 193 L C 2.439 179.313 176.870 0.005 0.000 1.106 193 L CA 2.464 57.311 54.840 0.013 0.000 0.829 193 L CB -1.432 40.650 42.059 0.038 0.000 0.924 193 L HN 0.194 nan 8.230 nan 0.000 0.447 194 A N -0.987 121.834 122.820 0.001 0.000 1.908 194 A HA -0.191 4.130 4.320 0.001 0.000 0.218 194 A C 2.246 179.821 177.584 -0.016 0.000 1.181 194 A CA 2.148 54.179 52.037 -0.011 0.000 0.627 194 A CB -0.803 18.188 19.000 -0.015 0.000 0.818 194 A HN 0.512 nan 8.150 nan 0.000 0.445 195 I N -1.331 119.229 120.570 -0.015 0.000 2.163 195 I HA -0.197 3.973 4.170 0.001 0.000 0.240 195 I C 2.600 178.708 176.117 -0.015 0.000 1.081 195 I CA 1.730 63.020 61.300 -0.017 0.000 1.353 195 I CB -1.194 36.795 38.000 -0.017 0.000 1.054 195 I HN 0.180 nan 8.210 nan 0.000 0.407 196 T N 0.877 115.424 114.554 -0.012 0.000 2.652 196 T HA -0.204 4.147 4.350 0.001 0.000 0.267 196 T C 2.070 176.764 174.700 -0.011 0.000 1.039 196 T CA 1.786 63.880 62.100 -0.010 0.000 1.153 196 T CB -0.392 68.472 68.868 -0.007 0.000 0.863 196 T HN 0.491 nan 8.240 nan 0.000 0.428 197 A N 1.441 124.255 122.820 -0.010 0.000 1.848 197 A HA -0.135 4.186 4.320 0.001 0.000 0.217 197 A C 2.277 179.851 177.584 -0.017 0.000 1.220 197 A CA 2.043 54.072 52.037 -0.014 0.000 0.645 197 A CB -1.319 17.672 19.000 -0.016 0.000 0.842 197 A HN 0.530 nan 8.150 nan 0.000 0.451 198 L N -0.497 120.714 121.223 -0.020 0.000 2.197 198 L HA -0.228 4.112 4.340 0.001 0.000 0.215 198 L C 2.441 179.300 176.870 -0.018 0.000 1.095 198 L CA 2.222 57.049 54.840 -0.022 0.000 0.764 198 L CB -0.415 41.630 42.059 -0.024 0.000 0.897 198 L HN 0.518 nan 8.230 nan 0.000 0.436 199 T N -0.783 113.762 114.554 -0.016 0.000 2.737 199 T HA -0.221 4.130 4.350 0.001 0.000 0.265 199 T C 1.753 176.445 174.700 -0.012 0.000 1.038 199 T CA 1.426 63.517 62.100 -0.013 0.000 1.144 199 T CB -0.102 68.758 68.868 -0.012 0.000 0.866 199 T HN 0.323 nan 8.240 nan 0.000 0.434 200 K N 1.175 121.568 120.400 -0.012 0.000 2.001 200 K HA -0.249 4.071 4.320 0.001 0.000 0.223 200 K C 2.503 179.096 176.600 -0.012 0.000 1.055 200 K CA 1.831 58.111 56.287 -0.011 0.000 0.965 200 K CB -0.492 32.001 32.500 -0.012 0.000 0.730 200 K HN 0.284 nan 8.250 nan 0.000 0.449 201 A N 1.007 123.818 122.820 -0.014 0.000 1.908 201 A HA -0.168 4.152 4.320 0.001 0.000 0.218 201 A C 1.244 178.821 177.584 -0.012 0.000 1.181 201 A CA 1.604 53.633 52.037 -0.014 0.000 0.627 201 A CB -0.373 18.617 19.000 -0.017 0.000 0.818 201 A HN 0.483 nan 8.150 nan 0.000 0.445 202 N N 0.641 119.333 118.700 -0.012 0.000 2.699 202 N HA 0.222 4.963 4.740 0.001 0.000 0.232 202 N C -1.204 174.300 175.510 -0.010 0.000 1.027 202 N CA -0.296 52.748 53.050 -0.011 0.000 0.920 202 N CB 0.507 38.987 38.487 -0.012 0.000 1.148 202 N HN 0.257 nan 8.380 nan 0.000 0.509 203 E N 2.111 122.306 120.200 -0.008 0.000 2.383 203 E HA 0.057 4.408 4.350 0.001 0.000 0.257 203 E C -1.048 175.548 176.600 -0.007 0.000 1.079 203 E CA 0.527 56.923 56.400 -0.008 0.000 0.934 203 E CB -0.003 29.693 29.700 -0.006 0.000 0.978 203 E HN 0.431 nan 8.360 nan 0.000 0.462 204 D N 2.862 123.257 120.400 -0.008 0.000 3.653 204 D HA -0.128 4.512 4.640 0.001 0.000 0.247 204 D C -1.258 175.037 176.300 -0.008 0.000 1.025 204 D CA 0.513 54.508 54.000 -0.008 0.000 1.053 204 D CB -1.335 39.462 40.800 -0.006 0.000 0.932 204 D HN 0.372 nan 8.370 nan 0.000 0.414 205 I N -0.057 120.507 120.570 -0.010 0.000 2.355 205 I HA 0.259 4.429 4.170 0.001 0.000 0.288 205 I C 0.963 177.074 176.117 -0.011 0.000 0.999 205 I CA -0.963 60.330 61.300 -0.011 0.000 1.163 205 I CB 1.323 39.315 38.000 -0.013 0.000 1.316 205 I HN -0.128 nan 8.210 nan 0.000 0.454 206 K N 6.452 126.846 120.400 -0.011 0.000 2.518 206 K HA 0.073 4.393 4.320 0.001 0.000 0.276 206 K C -2.201 174.391 176.600 -0.013 0.000 0.974 206 K CA -0.975 55.305 56.287 -0.011 0.000 0.986 206 K CB 0.291 32.785 32.500 -0.010 0.000 0.901 206 K HN 0.319 nan 8.250 nan 0.000 0.497 207 P HA 0.122 nan 4.420 nan 0.000 0.241 207 P C -1.184 176.106 177.300 -0.015 0.000 1.780 207 P CA -0.066 63.025 63.100 -0.015 0.000 1.111 207 P CB 0.393 32.085 31.700 -0.014 0.000 1.852 208 E N -0.271 119.919 120.200 -0.017 0.000 1.969 208 E HA -0.112 4.238 4.350 0.001 0.000 0.227 208 E C 0.694 177.283 176.600 -0.018 0.000 0.570 208 E CA 0.064 56.453 56.400 -0.018 0.000 0.987 208 E CB -2.531 27.160 29.700 -0.014 0.000 4.355 208 E HN 0.015 nan 8.360 nan 0.000 0.518 209 N N 1.007 119.697 118.700 -0.017 0.000 2.550 209 N HA 0.063 4.803 4.740 0.001 0.000 0.186 209 N C 0.032 175.528 175.510 -0.023 0.000 1.110 209 N CA 1.066 54.106 53.050 -0.018 0.000 0.912 209 N CB 0.527 39.005 38.487 -0.015 0.000 0.968 209 N HN 0.417 nan 8.380 nan 0.000 0.448 210 V N -3.107 116.791 119.914 -0.025 0.000 2.864 210 V HA 0.624 4.744 4.120 0.001 0.000 0.314 210 V C -0.614 175.459 176.094 -0.036 0.000 1.073 210 V CA -1.149 61.133 62.300 -0.031 0.000 0.956 210 V CB 2.179 33.985 31.823 -0.028 0.000 1.023 210 V HN -0.238 nan 8.190 nan 0.000 0.435 211 D N 0.684 121.058 120.400 -0.043 0.000 2.575 211 D HA 0.779 5.419 4.640 0.001 0.000 0.236 211 D C -1.233 175.038 176.300 -0.049 0.000 1.075 211 D CA -0.156 53.815 54.000 -0.048 0.000 0.860 211 D CB 2.326 43.091 40.800 -0.058 0.000 1.475 211 D HN 0.690 nan 8.370 nan 0.000 0.474 212 V N 1.329 121.209 119.914 -0.057 0.000 2.577 212 V HA 0.558 4.679 4.120 0.001 0.000 0.303 212 V C -0.674 175.360 176.094 -0.100 0.000 1.042 212 V CA -0.818 61.442 62.300 -0.067 0.000 0.872 212 V CB 1.561 33.343 31.823 -0.067 0.000 0.998 212 V HN 0.699 nan 8.190 nan 0.000 0.423 213 C N 5.907 125.146 119.300 -0.101 0.000 2.481 213 C HA 0.760 5.220 4.460 0.001 0.000 0.324 213 C C -0.457 174.426 174.990 -0.179 0.000 1.170 213 C CA -0.479 58.420 59.018 -0.199 0.000 1.361 213 C CB 0.989 28.683 27.740 -0.077 0.000 1.977 213 C HN 0.761 nan 8.230 nan 0.000 0.459 214 I N 4.033 124.434 120.570 -0.281 0.000 2.389 214 I HA 0.462 4.632 4.170 0.001 0.000 0.288 214 I C -0.070 175.970 176.117 -0.127 0.000 0.999 214 I CA -0.097 61.108 61.300 -0.158 0.000 1.129 214 I CB 0.967 38.889 38.000 -0.130 0.000 1.288 214 I HN 0.500 nan 8.210 nan 0.000 0.444 215 I N 6.345 126.905 120.570 -0.017 0.000 2.557 215 I HA 0.162 4.332 4.170 0.001 0.000 0.277 215 I C 0.306 176.441 176.117 0.031 0.000 1.106 215 I CA -0.464 60.866 61.300 0.049 0.000 1.180 215 I CB 0.560 38.628 38.000 0.114 0.000 1.392 215 I HN 0.656 nan 8.210 nan 0.000 0.506 216 T N 0.770 115.333 114.554 0.015 0.000 2.856 216 T HA -0.034 4.317 4.350 0.001 0.000 0.329 216 T C 0.992 175.711 174.700 0.032 0.000 1.094 216 T CA -0.369 61.739 62.100 0.014 0.000 1.112 216 T CB 2.109 70.980 68.868 0.006 0.000 1.009 216 T HN 0.268 nan 8.240 nan 0.000 0.550 217 V N 0.961 120.890 119.914 0.025 0.000 3.354 217 V HA 0.045 4.166 4.120 0.001 0.000 0.258 217 V C 1.627 177.738 176.094 0.029 0.000 1.159 217 V CA 0.643 62.962 62.300 0.032 0.000 1.125 217 V CB -0.547 31.290 31.823 0.024 0.000 0.774 217 V HN 0.770 nan 8.190 nan 0.000 0.464 218 K N 1.828 122.241 120.400 0.022 0.000 2.630 218 K HA 0.081 4.401 4.320 0.001 0.000 0.204 218 K C 0.337 176.950 176.600 0.022 0.000 1.024 218 K CA 0.983 57.280 56.287 0.018 0.000 1.157 218 K CB -0.322 32.184 32.500 0.010 0.000 0.899 218 K HN 0.866 nan 8.250 nan 0.000 0.501 219 D N -3.354 117.064 120.400 0.031 0.000 2.285 219 D HA 0.037 4.677 4.640 0.001 0.000 0.628 219 D C 0.279 176.610 176.300 0.052 0.000 0.853 219 D CA 0.285 54.306 54.000 0.036 0.000 1.175 219 D CB -0.555 40.264 40.800 0.032 0.000 1.489 219 D HN -0.046 nan 8.370 nan 0.000 0.376 220 A N 0.120 122.980 122.820 0.065 0.000 2.872 220 A HA -0.193 4.128 4.320 0.001 0.000 0.273 220 A C 0.385 178.046 177.584 0.128 0.000 1.442 220 A CA 1.594 53.691 52.037 0.099 0.000 0.801 220 A CB -1.968 17.083 19.000 0.086 0.000 1.031 220 A HN 0.700 nan 8.150 nan 0.000 0.582 221 Q N -0.997 118.873 119.800 0.117 0.000 2.458 221 Q HA 0.776 5.117 4.340 0.001 0.000 0.282 221 Q C -1.258 174.853 176.000 0.185 0.000 1.106 221 Q CA -0.740 55.151 55.803 0.148 0.000 0.814 221 Q CB 1.726 30.528 28.738 0.106 0.000 1.425 221 Q HN 1.116 nan 8.270 nan 0.000 0.437 222 F N 2.024 121.991 119.950 0.029 0.000 2.493 222 F HA 0.668 5.195 4.527 0.001 0.000 0.329 222 F C -1.175 174.632 175.800 0.012 0.000 1.126 222 F CA -0.484 57.526 58.000 0.017 0.000 0.937 222 F CB 1.520 40.531 39.000 0.018 0.000 1.146 222 F HN 0.524 nan 8.300 nan 0.000 0.442 223 K N 3.810 123.799 120.400 -0.685 0.000 2.346 223 K HA 0.611 4.931 4.320 0.001 0.000 0.238 223 K C -1.492 174.717 176.600 -0.651 0.000 1.039 223 K CA -0.726 55.256 56.287 -0.509 0.000 0.861 223 K CB 1.482 33.847 32.500 -0.225 0.000 1.278 223 K HN 0.529 nan 8.250 nan 0.000 0.460 224 K N 1.255 121.448 120.400 -0.346 0.000 2.328 224 K HA 0.494 4.814 4.320 0.001 0.000 0.246 224 K C -0.741 175.771 176.600 -0.145 0.000 0.955 224 K CA -0.583 55.557 56.287 -0.244 0.000 0.817 224 K CB 1.616 34.029 32.500 -0.144 0.000 1.208 224 K HN 0.601 nan 8.250 nan 0.000 0.432 225 I N 4.579 125.080 120.570 -0.114 0.000 2.362 225 I HA 0.232 4.402 4.170 0.001 0.000 0.289 225 I C -1.946 174.137 176.117 -0.056 0.000 0.994 225 I CA -2.121 59.132 61.300 -0.078 0.000 1.158 225 I CB 2.168 40.126 38.000 -0.071 0.000 1.315 225 I HN 0.246 nan 8.210 nan 0.000 0.451 226 P HA 0.122 nan 4.420 nan 0.000 0.274 226 P C -0.307 176.976 177.300 -0.028 0.000 1.231 226 P CA -0.238 62.843 63.100 -0.032 0.000 0.790 226 P CB 0.972 32.656 31.700 -0.026 0.000 0.951 227 V N 2.996 122.897 119.914 -0.023 0.000 2.901 227 V HA -0.067 4.053 4.120 0.001 0.000 0.307 227 V C 1.483 177.566 176.094 -0.019 0.000 1.084 227 V CA 0.879 63.166 62.300 -0.020 0.000 1.184 227 V CB -0.388 31.426 31.823 -0.016 0.000 0.941 227 V HN 0.811 nan 8.190 nan 0.000 0.493 228 E N 0.707 120.897 120.200 -0.018 0.000 4.549 228 E HA -0.188 4.163 4.350 0.001 0.000 0.193 228 E C 1.560 178.149 176.600 -0.018 0.000 0.844 228 E CA 1.323 57.713 56.400 -0.016 0.000 2.448 228 E CB -1.017 28.674 29.700 -0.014 0.000 1.641 228 E HN 0.897 nan 8.360 nan 0.000 0.584 229 E N 1.166 121.353 120.200 -0.021 0.000 2.051 229 E HA -0.060 4.290 4.350 0.001 0.000 0.192 229 E C 2.368 178.954 176.600 -0.024 0.000 0.991 229 E CA 1.243 57.629 56.400 -0.024 0.000 0.799 229 E CB -0.394 29.289 29.700 -0.029 0.000 0.748 229 E HN 0.484 nan 8.360 nan 0.000 0.449 230 I N 1.476 122.031 120.570 -0.026 0.000 2.148 230 I HA -0.408 3.763 4.170 0.001 0.000 0.229 230 I C 2.719 178.824 176.117 -0.020 0.000 0.993 230 I CA 1.990 63.275 61.300 -0.025 0.000 1.295 230 I CB -0.552 37.434 38.000 -0.025 0.000 1.004 230 I HN 0.110 nan 8.210 nan 0.000 0.386 231 K N 1.471 121.860 120.400 -0.018 0.000 2.015 231 K HA -0.254 4.066 4.320 0.001 0.000 0.216 231 K C 1.994 178.585 176.600 -0.015 0.000 1.052 231 K CA 2.078 58.355 56.287 -0.015 0.000 0.937 231 K CB -0.176 32.315 32.500 -0.014 0.000 0.719 231 K HN 0.236 nan 8.250 nan 0.000 0.446 232 K N 0.326 120.716 120.400 -0.015 0.000 2.589 232 K HA -0.098 4.222 4.320 0.001 0.000 0.195 232 K C 1.614 178.205 176.600 -0.015 0.000 1.040 232 K CA 0.685 56.964 56.287 -0.014 0.000 0.950 232 K CB 0.042 32.533 32.500 -0.015 0.000 0.781 232 K HN 0.264 nan 8.250 nan 0.000 0.486 233 L N -0.487 120.726 121.223 -0.016 0.000 2.642 233 L HA 0.170 4.510 4.340 0.001 0.000 0.233 233 L C 1.680 178.541 176.870 -0.015 0.000 1.077 233 L CA -0.024 54.806 54.840 -0.017 0.000 0.879 233 L CB 0.264 42.311 42.059 -0.019 0.000 1.151 233 L HN 0.105 nan 8.230 nan 0.000 0.495 234 I N 0.318 120.879 120.570 -0.015 0.000 3.550 234 I HA -0.097 4.074 4.170 0.001 0.000 0.295 234 I C 1.660 177.769 176.117 -0.012 0.000 1.291 234 I CA 0.434 61.726 61.300 -0.014 0.000 1.298 234 I CB 0.104 38.096 38.000 -0.014 0.000 1.026 234 I HN 0.294 nan 8.210 nan 0.000 0.491 235 E N 1.265 121.458 120.200 -0.012 0.000 2.102 235 E HA -0.034 4.316 4.350 0.001 0.000 0.190 235 E C 0.565 177.159 176.600 -0.010 0.000 0.971 235 E CA 0.447 56.841 56.400 -0.011 0.000 0.821 235 E CB -0.072 29.621 29.700 -0.011 0.000 0.777 235 E HN 0.431 nan 8.360 nan 0.000 0.460 236 K N 1.566 121.959 120.400 -0.011 0.000 2.021 236 K HA 0.113 4.433 4.320 0.001 0.000 0.238 236 K C 0.313 176.907 176.600 -0.010 0.000 1.149 236 K CA -0.026 56.255 56.287 -0.010 0.000 1.105 236 K CB 0.494 32.987 32.500 -0.011 0.000 1.246 236 K HN -0.116 nan 8.250 nan 0.000 0.307 237 V N 1.104 121.013 119.914 -0.009 0.000 3.051 237 V HA -0.096 4.025 4.120 0.001 0.000 0.244 237 V C 0.622 176.712 176.094 -0.008 0.000 1.746 237 V CA 0.125 62.420 62.300 -0.009 0.000 1.010 237 V CB 0.322 32.140 31.823 -0.010 0.000 0.967 237 V HN 0.323 nan 8.190 nan 0.000 0.393 238 K N 1.818 122.213 120.400 -0.008 0.000 2.487 238 K HA 0.112 4.433 4.320 0.001 0.000 0.192 238 K C 1.260 177.857 176.600 -0.006 0.000 1.027 238 K CA 0.507 56.789 56.287 -0.007 0.000 1.054 238 K CB -0.110 32.386 32.500 -0.007 0.000 0.824 238 K HN 0.670 nan 8.250 nan 0.000 0.510 239 K N -0.614 119.782 120.400 -0.007 0.000 2.455 239 K HA 0.229 4.550 4.320 0.001 0.000 0.206 239 K C 0.452 177.048 176.600 -0.006 0.000 1.027 239 K CA -0.199 56.084 56.287 -0.006 0.000 1.113 239 K CB 0.576 33.072 32.500 -0.007 0.000 0.850 239 K HN -0.212 nan 8.250 nan 0.000 0.503 240 K N 0.619 121.015 120.400 -0.006 0.000 2.425 240 K HA 0.217 4.537 4.320 0.001 0.000 0.201 240 K C 0.602 177.199 176.600 -0.005 0.000 1.128 240 K CA 0.116 56.400 56.287 -0.006 0.000 1.000 240 K CB 0.554 33.050 32.500 -0.006 0.000 0.961 240 K HN 0.132 nan 8.250 nan 0.000 0.555 241 L N 3.026 124.246 121.223 -0.005 0.000 2.796 241 L HA 0.170 4.511 4.340 0.001 0.000 0.235 241 L C -1.115 175.752 176.870 -0.004 0.000 1.344 241 L CA -0.224 54.613 54.840 -0.005 0.000 1.245 241 L CB -0.917 41.139 42.059 -0.005 0.000 1.556 241 L HN 0.116 nan 8.230 nan 0.000 0.423 242 N N -0.183 118.515 118.700 -0.004 0.000 2.558 242 N HA 0.228 4.968 4.740 0.001 0.000 0.285 242 N C 0.070 175.577 175.510 -0.003 0.000 1.112 242 N CA -0.833 52.214 53.050 -0.004 0.000 0.857 242 N CB 1.126 39.611 38.487 -0.004 0.000 1.376 242 N HN 0.351 nan 8.380 nan 0.000 0.526 243 E N -0.454 119.744 120.200 -0.003 0.000 3.146 243 E HA -0.389 3.962 4.350 0.001 0.000 0.277 243 E C -0.931 175.667 176.600 -0.003 0.000 1.003 243 E CA 1.561 57.959 56.400 -0.003 0.000 0.861 243 E CB -1.424 28.275 29.700 -0.003 0.000 1.436 243 E HN 0.772 nan 8.360 nan 0.000 0.455 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 0.001 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440