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 1cjb_1_C DATA FIRST_RESID 2 DATA SEQUENCE PIPNNPGAGE NAFDPVFVND DDGYDLDSFM IPAHYKKYLT KVLVPNGVIK DATA SEQUENCE NRIEKLAYDI KKVYNNEEFH ILCLLKGSRG FFTALLKHLS RIHNYSAVET DATA SEQUENCE SKPLFGEHYV RVKSYCNDQS TGTLEIVSED LSCLKGKHVL IVEDIIDTGK DATA SEQUENCE TLVKFCEYLK KFEIKTVAIA CLFIKRTPLW NGFKADFVGF SIPDHFVVGY DATA SEQUENCE SLDYNEIFRD LDHCCLVNDE GKKKYKATSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.145 177.300 -0.259 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 2 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 3 I N 1.488 121.851 120.570 -0.345 0.000 2.556 3 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 3 I C -1.790 174.143 176.117 -0.308 0.000 1.114 3 I CA -1.329 59.655 61.300 -0.526 0.000 1.418 3 I CB 1.341 38.897 38.000 -0.740 0.000 1.394 3 I HN 0.373 nan 8.210 nan 0.000 0.552 4 P HA 0.051 nan 4.420 nan 0.000 0.266 4 P C -0.407 176.855 177.300 -0.064 0.000 1.195 4 P CA 0.088 63.095 63.100 -0.156 0.000 0.768 4 P CB 0.427 32.029 31.700 -0.163 0.000 0.838 5 N N 1.583 120.256 118.700 -0.045 0.000 2.453 5 N HA 0.054 4.794 4.740 -0.000 0.000 0.267 5 N C -1.050 174.458 175.510 -0.002 0.000 1.482 5 N CA -0.155 52.898 53.050 0.006 0.000 0.841 5 N CB -0.448 38.050 38.487 0.018 0.000 1.408 5 N HN 0.343 nan 8.380 nan 0.000 0.490 6 N N 0.848 119.532 118.700 -0.027 0.000 2.752 6 N HA 0.244 4.984 4.740 -0.000 0.000 0.260 6 N C -2.721 172.747 175.510 -0.068 0.000 1.562 6 N CA -1.511 51.514 53.050 -0.042 0.000 0.788 6 N CB 1.080 39.528 38.487 -0.064 0.000 1.192 6 N HN -0.030 nan 8.380 nan 0.000 0.503 7 P HA 0.049 nan 4.420 nan 0.000 0.258 7 P C 0.845 177.992 177.300 -0.255 0.000 1.187 7 P CA 1.256 64.358 63.100 0.004 0.000 0.767 7 P CB 0.687 32.497 31.700 0.184 0.000 0.770 8 G N 3.208 111.516 108.800 -0.820 0.000 2.254 8 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 8 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 8 G C 0.974 175.473 174.900 -0.669 0.000 1.003 8 G CA 0.334 44.492 45.100 -1.569 0.000 0.622 8 G HN 0.687 nan 8.290 nan 0.000 0.507 9 A N 0.492 123.095 122.820 -0.361 0.000 1.984 9 A HA 0.546 4.866 4.320 -0.000 0.000 0.214 9 A C 2.584 180.079 177.584 -0.149 0.000 1.173 9 A CA 1.921 53.839 52.037 -0.198 0.000 0.673 9 A CB -0.668 18.252 19.000 -0.134 0.000 0.830 9 A HN 2.375 nan 8.150 nan 0.000 0.453 10 G N 0.278 108.976 108.800 -0.171 0.000 2.356 10 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.296 10 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.296 10 G C 0.446 175.271 174.900 -0.125 0.000 1.022 10 G CA 0.928 45.941 45.100 -0.144 0.000 0.961 10 G HN 0.638 nan 8.290 nan 0.000 0.510 11 E N -0.218 119.906 120.200 -0.127 0.000 2.086 11 E HA -0.189 4.161 4.350 -0.000 0.000 0.205 11 E C 1.792 178.334 176.600 -0.097 0.000 1.027 11 E CA 1.555 57.895 56.400 -0.099 0.000 0.830 11 E CB -0.066 29.576 29.700 -0.097 0.000 0.751 11 E HN 0.610 nan 8.360 nan 0.000 0.456 12 N N -0.341 118.268 118.700 -0.151 0.000 2.275 12 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 12 N C -0.831 174.568 175.510 -0.186 0.000 1.154 12 N CA -0.012 52.958 53.050 -0.133 0.000 0.866 12 N CB 1.088 39.484 38.487 -0.152 0.000 1.093 12 N HN -0.001 nan 8.380 nan 0.000 0.515 13 A N 0.904 123.605 122.820 -0.200 0.000 2.531 13 A HA 0.208 4.528 4.320 -0.000 0.000 0.236 13 A C -0.004 177.606 177.584 0.044 0.000 1.062 13 A CA 0.255 52.164 52.037 -0.213 0.000 0.760 13 A CB -0.004 18.905 19.000 -0.152 0.000 0.995 13 A HN 0.057 nan 8.150 nan 0.000 0.501 14 F N 0.893 120.801 119.950 -0.070 0.000 2.382 14 F HA 0.234 4.761 4.527 -0.000 0.000 0.331 14 F C 0.831 176.620 175.800 -0.018 0.000 1.121 14 F CA -1.091 56.895 58.000 -0.024 0.000 1.183 14 F CB 0.425 39.432 39.000 0.012 0.000 1.207 14 F HN 0.528 nan 8.300 nan 0.000 0.555 15 D N 3.041 123.546 120.400 0.174 0.000 2.414 15 D HA 0.167 4.807 4.640 -0.000 0.000 0.242 15 D C -1.977 174.369 176.300 0.077 0.000 1.129 15 D CA -0.578 53.478 54.000 0.093 0.000 0.885 15 D CB 0.410 41.240 40.800 0.049 0.000 1.198 15 D HN 0.161 nan 8.370 nan 0.000 0.437 16 P HA 0.183 nan 4.420 nan 0.000 0.281 16 P C -0.456 176.849 177.300 0.008 0.000 1.281 16 P CA -0.640 62.454 63.100 -0.011 0.000 0.811 16 P CB 0.791 32.483 31.700 -0.014 0.000 1.154 17 V N 1.110 120.962 119.914 -0.104 0.000 2.585 17 V HA -0.015 4.105 4.120 -0.000 0.000 0.296 17 V C 0.345 176.544 176.094 0.175 0.000 1.035 17 V CA 0.292 62.599 62.300 0.013 0.000 1.084 17 V CB -0.756 31.023 31.823 -0.075 0.000 0.953 17 V HN 0.406 nan 8.190 nan 0.000 0.483 18 F N 5.692 125.680 119.950 0.064 0.000 2.350 18 F HA 0.465 4.992 4.527 -0.000 0.000 0.365 18 F C 0.126 175.974 175.800 0.080 0.000 1.122 18 F CA -0.441 57.598 58.000 0.064 0.000 1.139 18 F CB 1.017 40.031 39.000 0.024 0.000 1.220 18 F HN 0.255 nan 8.300 nan 0.000 0.499 19 V N 6.662 126.433 119.914 -0.238 0.000 2.389 19 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 19 V C 0.321 176.249 176.094 -0.278 0.000 1.049 19 V CA -0.743 61.467 62.300 -0.150 0.000 0.932 19 V CB 0.182 31.925 31.823 -0.134 0.000 1.011 19 V HN 0.724 nan 8.190 nan 0.000 0.475 20 N N 3.424 122.113 118.700 -0.018 0.000 2.344 20 N HA -0.017 4.723 4.740 -0.000 0.000 0.236 20 N C 0.511 176.010 175.510 -0.019 0.000 1.279 20 N CA -0.453 52.644 53.050 0.077 0.000 0.882 20 N CB 0.537 39.099 38.487 0.126 0.000 1.110 20 N HN 0.594 nan 8.380 nan 0.000 0.436 21 D N 0.576 120.995 120.400 0.030 0.000 2.158 21 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 21 D C 0.249 176.558 176.300 0.015 0.000 0.995 21 D CA 1.482 55.497 54.000 0.025 0.000 0.846 21 D CB -0.068 40.762 40.800 0.050 0.000 0.941 21 D HN 0.477 nan 8.370 nan 0.000 0.456 22 D N 0.445 120.843 120.400 -0.003 0.000 2.402 22 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 22 D C -0.148 176.103 176.300 -0.082 0.000 1.128 22 D CA -0.148 53.831 54.000 -0.035 0.000 0.833 22 D CB 0.290 41.077 40.800 -0.022 0.000 0.971 22 D HN 0.089 nan 8.370 nan 0.000 0.503 23 D N 0.539 120.882 120.400 -0.095 0.000 2.357 23 D HA 0.510 5.150 4.640 -0.000 0.000 0.242 23 D C 1.055 177.214 176.300 -0.235 0.000 1.153 23 D CA 0.572 54.474 54.000 -0.163 0.000 0.918 23 D CB 1.473 42.198 40.800 -0.125 0.000 1.181 23 D HN 0.178 nan 8.370 nan 0.000 0.435 24 G N -0.291 108.261 108.800 -0.414 0.000 2.368 24 G HA2 0.285 4.245 3.960 -0.000 0.000 0.302 24 G HA3 0.285 4.245 3.960 -0.000 0.000 0.302 24 G C -2.068 172.462 174.900 -0.617 0.000 1.329 24 G CA -0.940 43.916 45.100 -0.407 0.000 0.935 24 G HN 0.310 nan 8.290 nan 0.000 0.590 25 Y N -0.434 119.873 120.300 0.011 0.000 2.581 25 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 25 Y C -0.254 175.677 175.900 0.051 0.000 1.036 25 Y CA -0.942 57.207 58.100 0.082 0.000 1.042 25 Y CB 1.756 40.398 38.460 0.304 0.000 1.289 25 Y HN 0.466 nan 8.280 nan 0.000 0.471 26 D N 1.113 121.632 120.400 0.198 0.000 2.414 26 D HA 0.124 4.764 4.640 -0.000 0.000 0.242 26 D C 0.990 177.357 176.300 0.111 0.000 1.129 26 D CA 0.265 54.319 54.000 0.091 0.000 0.885 26 D CB 1.071 41.891 40.800 0.033 0.000 1.198 26 D HN 0.535 nan 8.370 nan 0.000 0.437 27 L N 1.219 122.485 121.223 0.072 0.000 2.191 27 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 27 L C 1.450 178.356 176.870 0.060 0.000 1.103 27 L CA 0.976 55.865 54.840 0.082 0.000 0.769 27 L CB -0.090 42.000 42.059 0.052 0.000 0.908 27 L HN 0.313 nan 8.230 nan 0.000 0.438 28 D N -0.952 119.457 120.400 0.015 0.000 2.363 28 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 28 D C 2.159 178.402 176.300 -0.094 0.000 0.994 28 D CA 0.569 54.556 54.000 -0.021 0.000 0.890 28 D CB 0.357 41.142 40.800 -0.025 0.000 0.906 28 D HN 0.159 nan 8.370 nan 0.000 0.530 29 S N -0.278 115.323 115.700 -0.164 0.000 2.461 29 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 29 S C 0.469 174.582 174.600 -0.812 0.000 1.005 29 S CA 0.442 58.358 58.200 -0.474 0.000 0.942 29 S CB 0.376 63.238 63.200 -0.564 0.000 0.776 29 S HN 0.080 nan 8.310 nan 0.000 0.514 30 F N 0.009 119.898 119.950 -0.101 0.000 2.679 30 F HA 0.533 5.060 4.527 0.000 0.000 0.341 30 F C 0.131 175.935 175.800 0.006 0.000 1.095 30 F CA -1.408 56.525 58.000 -0.113 0.000 1.004 30 F CB 0.479 39.262 39.000 -0.362 0.000 1.388 30 F HN -0.168 nan 8.300 nan 0.000 0.505 31 M N 3.224 123.024 119.600 0.333 0.000 2.184 31 M HA 0.313 4.793 4.480 -0.000 0.000 0.351 31 M C -0.827 175.657 176.300 0.306 0.000 1.395 31 M CA 0.335 55.788 55.300 0.255 0.000 1.117 31 M CB 0.012 32.745 32.600 0.222 0.000 1.708 31 M HN 0.249 nan 8.290 nan 0.000 0.468 32 I N 5.555 126.244 120.570 0.197 0.000 2.569 32 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 32 I C -2.205 173.975 176.117 0.106 0.000 1.088 32 I CA -2.053 59.361 61.300 0.190 0.000 1.047 32 I CB 2.159 40.264 38.000 0.174 0.000 1.237 32 I HN 0.297 nan 8.210 nan 0.000 0.421 33 P HA 0.075 nan 4.420 nan 0.000 0.260 33 P C 0.831 178.027 177.300 -0.173 0.000 1.185 33 P CA 0.142 63.169 63.100 -0.120 0.000 0.763 33 P CB 0.741 32.217 31.700 -0.373 0.000 0.776 34 A N 4.420 127.213 122.820 -0.046 0.000 1.909 34 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 34 A C 1.792 179.385 177.584 0.014 0.000 1.223 34 A CA 2.489 54.537 52.037 0.018 0.000 0.658 34 A CB -1.912 17.133 19.000 0.075 0.000 0.831 34 A HN 0.817 nan 8.150 nan 0.000 0.462 35 H N -4.668 114.396 119.070 -0.010 0.000 2.545 35 H HA -0.015 4.541 4.556 -0.000 0.000 0.282 35 H C 1.477 176.944 175.328 0.231 0.000 1.020 35 H CA 1.277 57.350 56.048 0.040 0.000 1.243 35 H CB -0.305 29.443 29.762 -0.023 0.000 1.377 35 H HN 0.520 nan 8.280 nan 0.000 0.581 36 Y N 1.319 121.579 120.300 -0.066 0.000 2.476 36 Y HA 0.152 4.702 4.550 0.000 0.000 0.283 36 Y C 2.031 178.021 175.900 0.151 0.000 1.109 36 Y CA -0.239 57.988 58.100 0.213 0.000 1.246 36 Y CB -0.048 38.511 38.460 0.165 0.000 1.068 36 Y HN 0.124 nan 8.280 nan 0.000 0.552 37 K N 0.896 121.405 120.400 0.182 0.000 2.077 37 K HA -0.274 4.046 4.320 -0.000 0.000 0.213 37 K C 1.916 178.509 176.600 -0.012 0.000 1.051 37 K CA 2.399 58.731 56.287 0.075 0.000 0.929 37 K CB -0.218 32.303 32.500 0.035 0.000 0.715 37 K HN 0.395 nan 8.250 nan 0.000 0.451 38 K N -0.356 119.954 120.400 -0.150 0.000 2.442 38 K HA -0.140 4.180 4.320 -0.000 0.000 0.198 38 K C 0.699 177.090 176.600 -0.348 0.000 1.042 38 K CA 1.311 57.409 56.287 -0.315 0.000 0.958 38 K CB -0.012 32.197 32.500 -0.485 0.000 0.766 38 K HN 0.211 nan 8.250 nan 0.000 0.474 39 Y N 1.305 121.712 120.300 0.177 0.000 2.507 39 Y HA 0.388 4.938 4.550 0.000 0.000 0.254 39 Y C 0.177 176.070 175.900 -0.010 0.000 1.171 39 Y CA -0.596 57.603 58.100 0.165 0.000 1.238 39 Y CB 0.405 39.133 38.460 0.447 0.000 1.148 39 Y HN -0.110 nan 8.280 nan 0.000 0.525 40 L N -0.492 120.761 121.223 0.051 0.000 2.362 40 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 40 L C 1.232 178.071 176.870 -0.052 0.000 1.002 40 L CA -0.388 54.414 54.840 -0.063 0.000 0.818 40 L CB 2.196 44.212 42.059 -0.072 0.000 1.298 40 L HN -0.017 nan 8.230 nan 0.000 0.420 41 T N -0.772 113.731 114.554 -0.085 0.000 2.976 41 T HA 0.126 4.476 4.350 -0.000 0.000 0.257 41 T C 0.392 175.048 174.700 -0.073 0.000 1.051 41 T CA 0.617 62.670 62.100 -0.079 0.000 1.141 41 T CB 0.241 69.044 68.868 -0.109 0.000 0.881 41 T HN 0.722 nan 8.240 nan 0.000 0.461 42 K N -0.688 119.661 120.400 -0.085 0.000 2.735 42 K HA 0.483 4.803 4.320 -0.000 0.000 0.295 42 K C -2.054 174.513 176.600 -0.054 0.000 1.052 42 K CA -1.009 55.247 56.287 -0.052 0.000 0.853 42 K CB 1.124 33.584 32.500 -0.067 0.000 1.535 42 K HN -0.099 nan 8.250 nan 0.000 0.383 43 V N 2.352 122.270 119.914 0.006 0.000 2.432 43 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 43 V C 0.868 176.950 176.094 -0.020 0.000 1.043 43 V CA -0.495 61.801 62.300 -0.007 0.000 0.925 43 V CB 1.023 32.852 31.823 0.010 0.000 0.985 43 V HN 0.733 nan 8.190 nan 0.000 0.466 44 L N 6.333 127.492 121.223 -0.107 0.000 2.189 44 L HA 0.335 4.675 4.340 -0.000 0.000 0.199 44 L C 0.502 177.300 176.870 -0.120 0.000 1.074 44 L CA 1.639 56.388 54.840 -0.151 0.000 0.783 44 L CB 0.587 42.501 42.059 -0.242 0.000 0.955 44 L HN 0.455 nan 8.230 nan 0.000 0.460 45 V N 1.060 120.865 119.914 -0.181 0.000 2.482 45 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 45 V C -2.446 173.520 176.094 -0.213 0.000 1.026 45 V CA -1.643 60.528 62.300 -0.215 0.000 0.856 45 V CB 1.078 32.629 31.823 -0.453 0.000 1.001 45 V HN 0.072 nan 8.190 nan 0.000 0.424 46 P HA 0.145 nan 4.420 nan 0.000 0.269 46 P C 0.835 178.092 177.300 -0.072 0.000 1.209 46 P CA 0.082 62.941 63.100 -0.402 0.000 0.776 46 P CB 0.722 31.888 31.700 -0.890 0.000 0.876 47 N N 2.087 120.934 118.700 0.246 0.000 2.060 47 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 47 N C 1.983 177.534 175.510 0.067 0.000 1.028 47 N CA 2.339 55.463 53.050 0.123 0.000 0.861 47 N CB -0.846 37.685 38.487 0.072 0.000 1.029 47 N HN 0.542 nan 8.380 nan 0.000 0.428 48 G N -0.303 108.528 108.800 0.053 0.000 2.440 48 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 48 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 48 G C 1.489 176.417 174.900 0.047 0.000 1.154 48 G CA 1.287 46.418 45.100 0.052 0.000 0.767 48 G HN 0.274 nan 8.290 nan 0.000 0.552 49 V N 1.053 120.980 119.914 0.021 0.000 2.427 49 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 49 V C 2.731 178.941 176.094 0.192 0.000 1.051 49 V CA 1.237 63.597 62.300 0.100 0.000 1.048 49 V CB -0.469 31.420 31.823 0.111 0.000 0.666 49 V HN 0.378 nan 8.190 nan 0.000 0.456 50 I N -0.227 120.378 120.570 0.058 0.000 2.208 50 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 50 I C 2.668 178.808 176.117 0.040 0.000 1.097 50 I CA 1.361 62.661 61.300 0.000 0.000 1.363 50 I CB -0.389 37.311 38.000 -0.500 0.000 1.051 50 I HN 0.228 nan 8.210 nan 0.000 0.413 51 K N 0.640 121.086 120.400 0.076 0.000 2.025 51 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 51 K C 1.802 178.480 176.600 0.129 0.000 1.049 51 K CA 1.281 57.676 56.287 0.179 0.000 0.933 51 K CB -0.823 31.798 32.500 0.202 0.000 0.714 51 K HN 0.297 nan 8.250 nan 0.000 0.438 52 N N 1.034 119.779 118.700 0.074 0.000 2.166 52 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 52 N C 1.841 177.329 175.510 -0.037 0.000 1.019 52 N CA 0.962 54.014 53.050 0.003 0.000 0.856 52 N CB -0.207 38.294 38.487 0.023 0.000 0.993 52 N HN 0.095 nan 8.380 nan 0.000 0.426 53 R N 1.274 121.772 120.500 -0.004 0.000 2.075 53 R HA 0.158 4.498 4.340 -0.000 0.000 0.232 53 R C 2.030 178.279 176.300 -0.085 0.000 1.126 53 R CA 0.860 56.890 56.100 -0.116 0.000 0.963 53 R CB -0.702 29.402 30.300 -0.325 0.000 0.858 53 R HN 0.214 nan 8.270 nan 0.000 0.435 54 I N 0.592 121.169 120.570 0.011 0.000 2.264 54 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 54 I C 2.352 178.498 176.117 0.047 0.000 1.111 54 I CA 1.661 63.036 61.300 0.125 0.000 1.382 54 I CB -0.389 37.787 38.000 0.293 0.000 1.060 54 I HN 0.427 nan 8.210 nan 0.000 0.418 55 E N 1.235 121.338 120.200 -0.161 0.000 2.077 55 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 55 E C 2.108 178.626 176.600 -0.136 0.000 0.989 55 E CA 1.314 57.447 56.400 -0.444 0.000 0.800 55 E CB 0.113 29.338 29.700 -0.791 0.000 0.746 55 E HN 0.129 nan 8.360 nan 0.000 0.452 56 K N 0.374 120.728 120.400 -0.078 0.000 2.097 56 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 56 K C 1.913 178.581 176.600 0.114 0.000 1.050 56 K CA 0.692 56.993 56.287 0.023 0.000 0.938 56 K CB -0.360 32.133 32.500 -0.012 0.000 0.718 56 K HN 0.090 nan 8.250 nan 0.000 0.442 57 L N 0.523 121.781 121.223 0.057 0.000 2.046 57 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 57 L C 2.255 179.116 176.870 -0.015 0.000 1.077 57 L CA 2.065 56.944 54.840 0.065 0.000 0.747 57 L CB -1.235 40.879 42.059 0.092 0.000 0.896 57 L HN 0.278 nan 8.230 nan 0.000 0.432 58 A N -1.824 120.993 122.820 -0.005 0.000 1.933 58 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 58 A C 2.311 179.893 177.584 -0.004 0.000 1.175 58 A CA 1.692 53.701 52.037 -0.047 0.000 0.628 58 A CB -1.003 18.009 19.000 0.020 0.000 0.814 58 A HN 0.516 nan 8.150 nan 0.000 0.444 59 Y N 1.177 121.455 120.300 -0.037 0.000 2.181 59 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 59 Y C 1.807 177.725 175.900 0.030 0.000 1.146 59 Y CA 2.021 60.124 58.100 0.006 0.000 1.164 59 Y CB -0.165 38.303 38.460 0.013 0.000 0.982 59 Y HN 0.349 nan 8.280 nan 0.000 0.515 60 D N 0.330 120.781 120.400 0.084 0.000 2.097 60 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 60 D C 2.298 178.541 176.300 -0.096 0.000 0.989 60 D CA 1.889 55.925 54.000 0.060 0.000 0.827 60 D CB -0.424 40.513 40.800 0.227 0.000 0.966 60 D HN 0.453 nan 8.370 nan 0.000 0.456 61 I N 0.631 121.008 120.570 -0.322 0.000 2.163 61 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 61 I C 2.288 178.294 176.117 -0.185 0.000 1.085 61 I CA 1.062 62.037 61.300 -0.541 0.000 1.347 61 I CB -0.123 37.429 38.000 -0.748 0.000 1.044 61 I HN -0.072 nan 8.210 nan 0.000 0.408 62 K N 1.695 122.006 120.400 -0.149 0.000 2.063 62 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 62 K C 2.034 178.592 176.600 -0.069 0.000 1.048 62 K CA 1.749 58.009 56.287 -0.046 0.000 0.928 62 K CB -0.269 32.208 32.500 -0.038 0.000 0.713 62 K HN 0.060 nan 8.250 nan 0.000 0.442 63 K N -0.466 119.814 120.400 -0.198 0.000 2.147 63 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 63 K C 1.693 178.245 176.600 -0.081 0.000 1.049 63 K CA 1.201 57.383 56.287 -0.175 0.000 0.936 63 K CB 0.075 32.423 32.500 -0.255 0.000 0.722 63 K HN 0.041 nan 8.250 nan 0.000 0.446 64 V N -0.116 119.764 119.914 -0.057 0.000 2.446 64 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 64 V C 1.500 177.446 176.094 -0.247 0.000 1.039 64 V CA 1.367 63.597 62.300 -0.116 0.000 1.045 64 V CB -0.347 31.461 31.823 -0.025 0.000 0.681 64 V HN 0.278 nan 8.190 nan 0.000 0.459 65 Y N -0.475 119.715 120.300 -0.184 0.000 2.397 65 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 65 Y C 1.861 177.730 175.900 -0.051 0.000 1.115 65 Y CA 0.576 58.565 58.100 -0.186 0.000 1.208 65 Y CB -0.111 38.132 38.460 -0.363 0.000 1.046 65 Y HN 0.353 nan 8.280 nan 0.000 0.552 66 N N -0.155 118.612 118.700 0.112 0.000 1.584 66 N HA -0.316 4.424 4.740 -0.000 0.000 0.165 66 N C 0.127 175.753 175.510 0.193 0.000 0.759 66 N CA 1.923 55.039 53.050 0.110 0.000 1.144 66 N CB -1.465 37.058 38.487 0.061 0.000 1.365 66 N HN 0.231 nan 8.380 nan 0.000 0.454 67 N N 1.304 120.109 118.700 0.176 0.000 2.203 67 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 67 N C -0.641 174.988 175.510 0.199 0.000 1.130 67 N CA 0.047 53.222 53.050 0.208 0.000 0.861 67 N CB 0.147 38.735 38.487 0.169 0.000 1.005 67 N HN 0.393 nan 8.380 nan 0.000 0.507 68 E N 1.997 122.333 120.200 0.225 0.000 2.351 68 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 68 E C 0.028 176.861 176.600 0.389 0.000 1.031 68 E CA 0.060 56.626 56.400 0.277 0.000 0.911 68 E CB 0.314 30.157 29.700 0.239 0.000 0.986 68 E HN 0.104 nan 8.360 nan 0.000 0.446 69 E N 4.585 124.965 120.200 0.301 0.000 2.366 69 E HA 0.129 4.479 4.350 -0.000 0.000 0.266 69 E C -0.900 175.932 176.600 0.387 0.000 1.015 69 E CA -0.118 56.408 56.400 0.211 0.000 0.906 69 E CB 0.180 29.938 29.700 0.096 0.000 0.979 69 E HN 0.375 nan 8.360 nan 0.000 0.443 70 F N 1.700 121.665 119.950 0.026 0.000 2.629 70 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 70 F C -1.482 174.243 175.800 -0.125 0.000 1.081 70 F CA -1.221 56.827 58.000 0.081 0.000 0.954 70 F CB 0.953 39.932 39.000 -0.035 0.000 1.337 70 F HN 0.292 nan 8.300 nan 0.000 0.474 71 H N 1.489 120.685 119.070 0.210 0.000 2.505 71 H HA 0.582 5.138 4.556 -0.000 0.000 0.338 71 H C -0.618 174.817 175.328 0.178 0.000 1.057 71 H CA -0.620 55.514 56.048 0.143 0.000 1.202 71 H CB 1.674 31.565 29.762 0.216 0.000 1.466 71 H HN 0.618 nan 8.280 nan 0.000 0.499 72 I N 3.904 124.562 120.570 0.146 0.000 2.371 72 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 72 I C -0.264 175.959 176.117 0.176 0.000 1.028 72 I CA -0.180 61.187 61.300 0.112 0.000 1.345 72 I CB 0.810 38.754 38.000 -0.095 0.000 1.407 72 I HN 0.357 nan 8.210 nan 0.000 0.501 73 L N 7.357 128.658 121.223 0.130 0.000 2.295 73 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 73 L C -0.431 176.391 176.870 -0.080 0.000 1.018 73 L CA -0.442 54.430 54.840 0.052 0.000 0.841 73 L CB 1.254 43.395 42.059 0.136 0.000 1.218 73 L HN 0.703 nan 8.230 nan 0.000 0.424 74 C N 5.869 124.963 119.300 -0.344 0.000 2.499 74 C HA 0.366 4.826 4.460 -0.000 0.000 0.386 74 C C 0.234 175.035 174.990 -0.315 0.000 1.293 74 C CA -0.728 57.987 59.018 -0.505 0.000 1.884 74 C CB -0.004 26.891 27.740 -1.408 0.000 2.509 74 C HN 0.606 nan 8.230 nan 0.000 0.566 75 L N 7.840 128.926 121.223 -0.229 0.000 2.328 75 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 75 L C 0.129 176.906 176.870 -0.155 0.000 1.111 75 L CA -0.005 54.690 54.840 -0.241 0.000 0.909 75 L CB 0.134 42.033 42.059 -0.266 0.000 1.277 75 L HN 0.593 nan 8.230 nan 0.000 0.433 76 L N 3.580 124.724 121.223 -0.132 0.000 2.483 76 L HA 0.044 4.384 4.340 -0.000 0.000 0.275 76 L C 1.480 178.309 176.870 -0.070 0.000 1.220 76 L CA 0.694 55.485 54.840 -0.081 0.000 0.833 76 L CB 0.192 42.215 42.059 -0.060 0.000 1.102 76 L HN 0.570 nan 8.230 nan 0.000 0.490 77 K N 1.525 121.899 120.400 -0.043 0.000 2.370 77 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 77 K C 1.724 178.321 176.600 -0.005 0.000 1.070 77 K CA 0.666 56.937 56.287 -0.028 0.000 0.998 77 K CB 0.145 32.631 32.500 -0.022 0.000 0.911 77 K HN 0.861 nan 8.250 nan 0.000 0.533 78 G N 2.047 110.846 108.800 -0.002 0.000 2.485 78 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 78 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 78 G C 1.478 176.431 174.900 0.089 0.000 1.115 78 G CA 1.444 46.561 45.100 0.029 0.000 0.751 78 G HN 0.399 nan 8.290 nan 0.000 0.567 79 S N -0.422 115.332 115.700 0.090 0.000 2.575 79 S HA 0.199 4.669 4.470 -0.000 0.000 0.215 79 S C 1.939 176.663 174.600 0.207 0.000 0.966 79 S CA 0.143 58.461 58.200 0.197 0.000 0.911 79 S CB 0.087 63.393 63.200 0.176 0.000 0.780 79 S HN 0.335 nan 8.310 nan 0.000 0.514 80 R N 1.401 121.972 120.500 0.117 0.000 2.096 80 R HA -0.098 4.242 4.340 -0.000 0.000 0.240 80 R C 2.236 178.627 176.300 0.151 0.000 1.139 80 R CA 1.907 58.086 56.100 0.131 0.000 0.952 80 R CB -1.276 29.057 30.300 0.056 0.000 0.854 80 R HN 0.572 nan 8.270 nan 0.000 0.436 81 G N 0.274 109.105 108.800 0.051 0.000 2.421 81 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 81 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 81 G C 1.293 176.303 174.900 0.183 0.000 1.171 81 G CA 0.528 45.539 45.100 -0.148 0.000 0.775 81 G HN 0.373 nan 8.290 nan 0.000 0.543 82 F N 1.239 121.342 119.950 0.256 0.000 2.075 82 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 82 F C 2.166 178.073 175.800 0.178 0.000 1.113 82 F CA 0.845 59.020 58.000 0.291 0.000 1.218 82 F CB -0.941 38.180 39.000 0.201 0.000 0.984 82 F HN 0.147 nan 8.300 nan 0.000 0.472 83 F N 1.637 121.522 119.950 -0.108 0.000 2.043 83 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 83 F C 2.837 178.518 175.800 -0.197 0.000 1.121 83 F CA 3.226 61.058 58.000 -0.280 0.000 1.199 83 F CB -1.151 37.766 39.000 -0.138 0.000 0.968 83 F HN 0.149 nan 8.300 nan 0.000 0.478 84 T N -1.097 113.430 114.554 -0.044 0.000 2.720 84 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 84 T C 2.101 176.684 174.700 -0.194 0.000 1.037 84 T CA 1.310 63.316 62.100 -0.158 0.000 1.144 84 T CB -1.289 67.580 68.868 0.002 0.000 0.864 84 T HN 0.344 nan 8.240 nan 0.000 0.444 85 A N 1.291 124.064 122.820 -0.079 0.000 1.930 85 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 85 A C 2.321 179.824 177.584 -0.135 0.000 1.175 85 A CA 1.384 53.382 52.037 -0.064 0.000 0.627 85 A CB -0.850 18.259 19.000 0.183 0.000 0.815 85 A HN 0.470 nan 8.150 nan 0.000 0.443 86 L N -0.863 120.250 121.223 -0.184 0.000 2.046 86 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 86 L C 2.159 178.811 176.870 -0.365 0.000 1.077 86 L CA 1.577 56.255 54.840 -0.270 0.000 0.747 86 L CB -0.508 41.212 42.059 -0.564 0.000 0.896 86 L HN 0.258 nan 8.230 nan 0.000 0.432 87 L N 0.028 120.937 121.223 -0.525 0.000 2.046 87 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 87 L C 2.602 179.329 176.870 -0.238 0.000 1.077 87 L CA 1.915 56.455 54.840 -0.500 0.000 0.747 87 L CB -1.092 40.615 42.059 -0.587 0.000 0.896 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 K N -1.009 119.236 120.400 -0.257 0.000 2.032 88 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 88 K C 2.113 178.591 176.600 -0.204 0.000 1.048 88 K CA 2.010 58.154 56.287 -0.238 0.000 0.927 88 K CB -0.223 32.072 32.500 -0.342 0.000 0.712 88 K HN 0.463 nan 8.250 nan 0.000 0.441 89 H N 0.124 119.140 119.070 -0.090 0.000 2.395 89 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 89 H C 2.165 177.457 175.328 -0.059 0.000 1.070 89 H CA 1.109 57.113 56.048 -0.073 0.000 1.356 89 H CB 0.159 29.891 29.762 -0.050 0.000 1.401 89 H HN 0.103 nan 8.280 nan 0.000 0.524 90 L N -0.076 121.164 121.223 0.028 0.000 2.046 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 90 L C 2.266 179.228 176.870 0.154 0.000 1.077 90 L CA 1.131 55.988 54.840 0.029 0.000 0.747 90 L CB -0.181 41.776 42.059 -0.169 0.000 0.896 90 L HN 0.262 nan 8.230 nan 0.000 0.432 91 S N -0.762 115.034 115.700 0.160 0.000 2.368 91 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 91 S C 1.953 176.605 174.600 0.086 0.000 1.030 91 S CA 1.282 59.582 58.200 0.167 0.000 0.999 91 S CB -0.241 63.021 63.200 0.102 0.000 0.844 91 S HN 0.338 nan 8.310 nan 0.000 0.459 92 R N 0.799 121.288 120.500 -0.018 0.000 2.066 92 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 92 R C 2.174 178.362 176.300 -0.186 0.000 1.131 92 R CA 1.262 57.239 56.100 -0.204 0.000 0.955 92 R CB -0.371 29.728 30.300 -0.335 0.000 0.851 92 R HN 0.347 nan 8.270 nan 0.000 0.432 93 I N -0.116 120.434 120.570 -0.032 0.000 2.179 93 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 93 I C 2.645 178.848 176.117 0.144 0.000 1.088 93 I CA 1.540 62.882 61.300 0.069 0.000 1.357 93 I CB -0.450 37.625 38.000 0.124 0.000 1.051 93 I HN 0.387 nan 8.210 nan 0.000 0.409 94 H N 1.027 120.144 119.070 0.079 0.000 2.326 94 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 94 H C 1.737 177.121 175.328 0.094 0.000 1.081 94 H CA 1.531 57.633 56.048 0.089 0.000 1.334 94 H CB 0.146 29.962 29.762 0.090 0.000 1.385 94 H HN 0.277 nan 8.280 nan 0.000 0.504 95 N N 0.146 118.896 118.700 0.084 0.000 2.396 95 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 95 N C 1.498 177.108 175.510 0.167 0.000 1.028 95 N CA 0.486 53.574 53.050 0.063 0.000 0.893 95 N CB -0.351 38.211 38.487 0.124 0.000 0.967 95 N HN 0.394 nan 8.380 nan 0.000 0.440 96 Y N 1.130 121.418 120.300 -0.019 0.000 2.337 96 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 96 Y C 2.311 178.193 175.900 -0.029 0.000 1.123 96 Y CA 0.470 58.566 58.100 -0.007 0.000 1.201 96 Y CB -0.360 38.115 38.460 0.027 0.000 1.011 96 Y HN 0.065 nan 8.280 nan 0.000 0.545 97 S N -0.972 114.789 115.700 0.103 0.000 2.556 97 S HA 0.468 4.938 4.470 -0.000 0.000 0.216 97 S C 0.919 175.475 174.600 -0.073 0.000 0.970 97 S CA -0.113 58.097 58.200 0.017 0.000 0.912 97 S CB -0.415 62.805 63.200 0.033 0.000 0.790 97 S HN 0.182 nan 8.310 nan 0.000 0.504 98 A N 1.120 123.864 122.820 -0.126 0.000 2.386 98 A HA 0.675 4.995 4.320 -0.000 0.000 0.248 98 A C -0.008 177.528 177.584 -0.079 0.000 1.082 98 A CA -0.405 51.530 52.037 -0.170 0.000 0.789 98 A CB 0.684 19.566 19.000 -0.198 0.000 1.025 98 A HN 0.473 nan 8.150 nan 0.000 0.490 99 V N 0.554 120.430 119.914 -0.062 0.000 3.046 99 V HA 0.281 4.401 4.120 -0.000 0.000 0.316 99 V C 1.463 177.543 176.094 -0.024 0.000 1.104 99 V CA -0.324 61.955 62.300 -0.034 0.000 1.006 99 V CB 1.761 33.571 31.823 -0.022 0.000 1.058 99 V HN 1.147 nan 8.190 nan 0.000 0.440 100 E N 1.071 121.261 120.200 -0.017 0.000 2.171 100 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 100 E C 1.206 177.803 176.600 -0.005 0.000 0.997 100 E CA 2.108 58.501 56.400 -0.011 0.000 0.810 100 E CB 0.058 29.753 29.700 -0.009 0.000 0.738 100 E HN 0.885 nan 8.360 nan 0.000 0.467 101 T N -1.299 113.254 114.554 -0.002 0.000 3.244 101 T HA 0.282 4.632 4.350 -0.000 0.000 0.254 101 T C 0.707 175.415 174.700 0.012 0.000 1.024 101 T CA -0.401 61.702 62.100 0.005 0.000 0.920 101 T CB 0.501 69.374 68.868 0.007 0.000 1.042 101 T HN -0.141 nan 8.240 nan 0.000 0.572 102 S N 1.302 117.007 115.700 0.008 0.000 2.652 102 S HA 0.575 5.045 4.470 -0.000 0.000 0.267 102 S C 0.136 174.763 174.600 0.046 0.000 1.201 102 S CA -0.665 57.550 58.200 0.025 0.000 0.996 102 S CB 0.712 63.904 63.200 -0.013 0.000 1.054 102 S HN 0.478 nan 8.310 nan 0.000 0.561 103 K N 0.416 120.872 120.400 0.092 0.000 2.512 103 K HA 0.499 4.819 4.320 -0.000 0.000 0.263 103 K C -2.972 173.685 176.600 0.095 0.000 0.966 103 K CA -1.887 54.441 56.287 0.068 0.000 0.851 103 K CB 0.911 33.439 32.500 0.046 0.000 1.395 103 K HN 0.263 nan 8.250 nan 0.000 0.440 104 P HA -0.035 nan 4.420 nan 0.000 0.268 104 P C -0.091 177.025 177.300 -0.306 0.000 1.208 104 P CA -0.264 62.731 63.100 -0.174 0.000 0.777 104 P CB 0.492 32.047 31.700 -0.241 0.000 0.875 105 L N 2.115 122.954 121.223 -0.639 0.000 2.316 105 L HA 0.302 4.642 4.340 -0.000 0.000 0.207 105 L C 0.253 176.789 176.870 -0.556 0.000 1.070 105 L CA 1.188 55.660 54.840 -0.615 0.000 0.820 105 L CB -0.199 41.328 42.059 -0.886 0.000 0.992 105 L HN 0.425 nan 8.230 nan 0.000 0.466 106 F N -2.073 117.449 119.950 -0.712 0.000 2.664 106 F HA 0.834 5.361 4.527 -0.000 0.000 0.317 106 F C 0.037 175.445 175.800 -0.654 0.000 1.108 106 F CA -0.814 56.623 58.000 -0.939 0.000 0.957 106 F CB 0.426 38.620 39.000 -1.343 0.000 1.365 106 F HN -0.153 nan 8.300 nan 0.000 0.475 107 G N -0.038 108.490 108.800 -0.454 0.000 2.511 107 G HA2 0.609 4.569 3.960 -0.000 0.000 0.318 107 G HA3 0.609 4.569 3.960 -0.000 0.000 0.318 107 G C -1.965 172.916 174.900 -0.032 0.000 1.210 107 G CA -0.953 44.002 45.100 -0.242 0.000 0.969 107 G HN 0.953 nan 8.290 nan 0.000 0.484 108 E N -0.072 120.019 120.200 -0.182 0.000 2.234 108 E HA 0.593 4.943 4.350 -0.000 0.000 0.266 108 E C -1.589 174.673 176.600 -0.563 0.000 0.877 108 E CA -0.886 55.411 56.400 -0.172 0.000 0.758 108 E CB 2.026 31.739 29.700 0.023 0.000 1.170 108 E HN 0.562 nan 8.360 nan 0.000 0.415 109 H N 0.812 119.769 119.070 -0.190 0.000 2.895 109 H HA 0.461 5.017 4.556 -0.000 0.000 0.373 109 H C -1.492 173.536 175.328 -0.500 0.000 1.174 109 H CA -0.603 55.337 56.048 -0.181 0.000 1.144 109 H CB 1.376 31.124 29.762 -0.023 0.000 1.793 109 H HN 0.458 nan 8.280 nan 0.000 0.551 110 Y N -0.090 120.225 120.300 0.025 0.000 2.462 110 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 110 Y C -0.767 175.102 175.900 -0.051 0.000 0.976 110 Y CA -1.063 56.970 58.100 -0.111 0.000 1.044 110 Y CB 1.790 40.151 38.460 -0.166 0.000 1.230 110 Y HN 0.318 nan 8.280 nan 0.000 0.455 111 V N 3.626 123.561 119.914 0.034 0.000 2.612 111 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 111 V C -0.608 175.439 176.094 -0.078 0.000 1.059 111 V CA -1.058 61.245 62.300 0.005 0.000 0.886 111 V CB 1.851 33.682 31.823 0.014 0.000 1.007 111 V HN 0.685 nan 8.190 nan 0.000 0.426 112 R N 3.542 124.016 120.500 -0.043 0.000 2.234 112 R HA 0.658 4.998 4.340 -0.000 0.000 0.324 112 R C -1.450 174.800 176.300 -0.084 0.000 1.054 112 R CA -0.042 56.019 56.100 -0.065 0.000 0.912 112 R CB 1.424 31.701 30.300 -0.037 0.000 1.030 112 R HN 0.506 nan 8.270 nan 0.000 0.455 113 V N 4.972 124.817 119.914 -0.115 0.000 2.656 113 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 113 V C -0.447 175.615 176.094 -0.054 0.000 1.051 113 V CA -0.762 61.473 62.300 -0.108 0.000 0.893 113 V CB 2.235 33.933 31.823 -0.209 0.000 0.999 113 V HN 0.667 nan 8.190 nan 0.000 0.426 114 K N 1.792 122.182 120.400 -0.015 0.000 2.468 114 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 114 K C 0.075 176.711 176.600 0.059 0.000 0.932 114 K CA 0.169 56.471 56.287 0.025 0.000 0.794 114 K CB 2.115 34.624 32.500 0.015 0.000 1.241 114 K HN 0.785 nan 8.250 nan 0.000 0.428 115 S N 1.344 117.123 115.700 0.131 0.000 2.583 115 S HA 0.151 4.621 4.470 -0.000 0.000 0.264 115 S C -0.701 173.984 174.600 0.142 0.000 1.008 115 S CA -0.399 57.881 58.200 0.135 0.000 1.435 115 S CB -0.066 63.229 63.200 0.158 0.000 1.236 115 S HN 0.416 nan 8.310 nan 0.000 0.669 116 Y N 1.440 121.751 120.300 0.019 0.000 2.352 116 Y HA 0.709 5.259 4.550 -0.000 0.000 0.326 116 Y C 0.179 176.067 175.900 -0.020 0.000 1.166 116 Y CA -1.405 56.711 58.100 0.027 0.000 1.182 116 Y CB 1.597 40.111 38.460 0.089 0.000 1.216 116 Y HN 0.388 nan 8.280 nan 0.000 0.474 117 C N 5.373 124.654 119.300 -0.031 0.000 2.446 117 C HA 0.498 4.958 4.460 -0.000 0.000 0.329 117 C C -0.053 174.850 174.990 -0.145 0.000 1.166 117 C CA -0.785 58.184 59.018 -0.083 0.000 1.341 117 C CB -1.572 26.114 27.740 -0.088 0.000 1.970 117 C HN 1.139 nan 8.230 nan 0.000 0.452 118 N N 2.284 120.817 118.700 -0.278 0.000 1.217 118 N HA -0.252 4.488 4.740 -0.000 0.000 0.134 118 N C -0.483 174.800 175.510 -0.379 0.000 0.831 118 N CA 1.708 54.487 53.050 -0.450 0.000 0.924 118 N CB -0.559 37.840 38.487 -0.147 0.000 1.146 118 N HN 0.893 nan 8.380 nan 0.000 0.558 119 D N 0.859 121.098 120.400 -0.268 0.000 2.427 119 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 119 D C -0.386 175.905 176.300 -0.014 0.000 1.157 119 D CA 0.582 54.232 54.000 -0.584 0.000 0.828 119 D CB 0.170 40.561 40.800 -0.682 0.000 0.974 119 D HN 0.302 nan 8.370 nan 0.000 0.498 120 Q N -0.100 119.634 119.800 -0.110 0.000 2.397 120 Q HA 0.330 4.670 4.340 -0.000 0.000 0.275 120 Q C -1.100 174.436 176.000 -0.773 0.000 1.090 120 Q CA -0.750 54.879 55.803 -0.289 0.000 0.809 120 Q CB 2.693 31.337 28.738 -0.156 0.000 1.362 120 Q HN 0.091 nan 8.270 nan 0.000 0.431 121 S N 0.061 115.198 115.700 -0.938 0.000 2.548 121 S HA 0.081 4.551 4.470 -0.000 0.000 0.277 121 S C 1.185 175.581 174.600 -0.341 0.000 1.315 121 S CA 0.114 57.810 58.200 -0.841 0.000 1.050 121 S CB 0.606 63.536 63.200 -0.450 0.000 0.918 121 S HN 0.716 nan 8.310 nan 0.000 0.497 122 T N 1.996 116.415 114.554 -0.224 0.000 3.085 122 T HA 0.254 4.604 4.350 -0.000 0.000 0.263 122 T C 1.537 176.193 174.700 -0.072 0.000 1.127 122 T CA 0.791 62.822 62.100 -0.116 0.000 1.103 122 T CB -0.508 68.317 68.868 -0.072 0.000 0.921 122 T HN 1.596 nan 8.240 nan 0.000 0.510 123 G N 0.390 109.151 108.800 -0.065 0.000 2.195 123 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 123 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 123 G C 0.190 175.088 174.900 -0.003 0.000 0.984 123 G CA 0.137 45.222 45.100 -0.025 0.000 0.633 123 G HN 0.766 nan 8.290 nan 0.000 0.525 124 T N 0.830 115.382 114.554 -0.004 0.000 2.812 124 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 124 T C -0.645 174.067 174.700 0.020 0.000 0.990 124 T CA -0.415 61.691 62.100 0.010 0.000 0.960 124 T CB 2.268 71.138 68.868 0.004 0.000 0.948 124 T HN 0.504 nan 8.240 nan 0.000 0.438 125 L N 3.455 124.695 121.223 0.028 0.000 2.257 125 L HA 0.425 4.765 4.340 -0.000 0.000 0.290 125 L C 0.266 177.142 176.870 0.010 0.000 1.044 125 L CA -0.236 54.622 54.840 0.029 0.000 0.810 125 L CB 0.685 42.769 42.059 0.042 0.000 1.193 125 L HN 0.610 nan 8.230 nan 0.000 0.425 126 E N 5.498 125.702 120.200 0.005 0.000 2.229 126 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 126 E C -1.157 175.427 176.600 -0.028 0.000 1.030 126 E CA -0.336 56.061 56.400 -0.006 0.000 0.836 126 E CB 0.751 30.451 29.700 0.000 0.000 1.068 126 E HN 0.588 nan 8.360 nan 0.000 0.401 127 I N 4.617 125.158 120.570 -0.048 0.000 2.439 127 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 127 I C -0.402 175.694 176.117 -0.035 0.000 1.021 127 I CA -0.964 60.285 61.300 -0.085 0.000 1.091 127 I CB 1.981 39.824 38.000 -0.262 0.000 1.242 127 I HN 0.276 nan 8.210 nan 0.000 0.439 128 V N 5.793 125.702 119.914 -0.009 0.000 2.302 128 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 128 V C 0.625 176.759 176.094 0.067 0.000 1.160 128 V CA -0.310 62.005 62.300 0.024 0.000 1.127 128 V CB -0.290 31.542 31.823 0.015 0.000 1.253 128 V HN 0.903 nan 8.190 nan 0.000 0.496 129 S N 3.937 119.698 115.700 0.103 0.000 2.702 129 S HA 0.077 4.547 4.470 -0.000 0.000 0.314 129 S C -0.125 174.576 174.600 0.168 0.000 1.244 129 S CA -0.018 58.301 58.200 0.199 0.000 1.058 129 S CB 0.553 63.887 63.200 0.223 0.000 0.783 129 S HN 0.751 nan 8.310 nan 0.000 0.503 130 E N 0.825 121.140 120.200 0.192 0.000 2.292 130 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 130 E C -1.440 175.230 176.600 0.117 0.000 0.881 130 E CA -0.711 55.767 56.400 0.130 0.000 0.754 130 E CB 1.589 31.353 29.700 0.107 0.000 1.201 130 E HN 0.665 nan 8.360 nan 0.000 0.425 131 D N 3.564 124.027 120.400 0.105 0.000 2.426 131 D HA -0.008 4.632 4.640 -0.000 0.000 0.271 131 D C 0.744 177.042 176.300 -0.003 0.000 1.376 131 D CA 0.424 54.488 54.000 0.107 0.000 1.149 131 D CB -0.049 40.808 40.800 0.094 0.000 1.118 131 D HN 0.363 nan 8.370 nan 0.000 0.529 132 L N 1.895 122.997 121.223 -0.202 0.000 2.627 132 L HA -0.018 4.322 4.340 -0.000 0.000 0.233 132 L C 2.243 178.904 176.870 -0.349 0.000 1.144 132 L CA 0.052 54.587 54.840 -0.508 0.000 0.892 132 L CB -0.389 41.020 42.059 -1.083 0.000 1.039 132 L HN 0.302 nan 8.230 nan 0.000 0.442 133 S N -0.120 115.606 115.700 0.043 0.000 2.465 133 S HA -0.226 4.244 4.470 -0.000 0.000 0.241 133 S C 2.070 176.678 174.600 0.014 0.000 1.000 133 S CA 1.029 59.338 58.200 0.182 0.000 0.964 133 S CB -0.974 62.326 63.200 0.167 0.000 0.763 133 S HN 0.696 nan 8.310 nan 0.000 0.512 134 C N -0.299 118.963 119.300 -0.064 0.000 2.449 134 C HA 0.328 4.788 4.460 -0.000 0.000 0.283 134 C C 1.931 176.800 174.990 -0.202 0.000 1.453 134 C CA -0.366 58.595 59.018 -0.096 0.000 1.779 134 C CB -1.760 25.943 27.740 -0.062 0.000 1.779 134 C HN 0.429 nan 8.230 nan 0.000 0.546 135 L N 0.628 121.703 121.223 -0.247 0.000 2.591 135 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 135 L C 1.298 178.087 176.870 -0.135 0.000 1.133 135 L CA 0.500 55.169 54.840 -0.286 0.000 0.880 135 L CB -1.137 40.729 42.059 -0.321 0.000 1.033 135 L HN 0.375 nan 8.230 nan 0.000 0.450 136 K N 0.325 120.687 120.400 -0.064 0.000 2.491 136 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 136 K C 1.233 177.809 176.600 -0.039 0.000 1.026 136 K CA 0.949 57.226 56.287 -0.017 0.000 1.070 136 K CB -0.061 32.441 32.500 0.003 0.000 0.887 136 K HN 0.335 nan 8.250 nan 0.000 0.481 137 G N 2.982 111.764 108.800 -0.030 0.000 2.155 137 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 137 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 137 G C -0.265 174.587 174.900 -0.080 0.000 0.983 137 G CA 0.314 45.385 45.100 -0.048 0.000 0.676 137 G HN 0.518 nan 8.290 nan 0.000 0.528 138 K N -0.167 120.195 120.400 -0.063 0.000 2.185 138 K HA 0.513 4.833 4.320 -0.000 0.000 0.240 138 K C -0.365 176.262 176.600 0.045 0.000 0.983 138 K CA -0.836 55.438 56.287 -0.023 0.000 0.873 138 K CB 0.950 33.420 32.500 -0.049 0.000 1.118 138 K HN 0.428 nan 8.250 nan 0.000 0.441 139 H N 0.057 119.288 119.070 0.268 0.000 2.652 139 H HA 0.238 4.794 4.556 -0.000 0.000 0.298 139 H C -0.131 175.412 175.328 0.359 0.000 1.076 139 H CA -0.723 55.508 56.048 0.306 0.000 1.360 139 H CB 1.205 31.209 29.762 0.404 0.000 1.421 139 H HN 0.270 nan 8.280 nan 0.000 0.464 140 V N 3.832 123.984 119.914 0.396 0.000 2.581 140 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 140 V C -0.839 175.445 176.094 0.316 0.000 1.041 140 V CA -0.892 61.609 62.300 0.336 0.000 0.907 140 V CB 1.875 33.824 31.823 0.209 0.000 0.994 140 V HN 0.647 nan 8.190 nan 0.000 0.442 141 L N 6.214 127.612 121.223 0.293 0.000 2.318 141 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 141 L C -0.499 176.489 176.870 0.197 0.000 1.008 141 L CA -0.570 54.399 54.840 0.216 0.000 0.846 141 L CB 1.317 43.431 42.059 0.091 0.000 1.220 141 L HN 0.753 nan 8.230 nan 0.000 0.423 142 I N 4.847 125.552 120.570 0.225 0.000 2.496 142 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 142 I C -0.139 176.082 176.117 0.173 0.000 1.080 142 I CA -0.231 61.192 61.300 0.205 0.000 1.404 142 I CB 1.576 39.735 38.000 0.265 0.000 1.403 142 I HN 0.246 nan 8.210 nan 0.000 0.539 143 V N 6.152 126.134 119.914 0.114 0.000 2.350 143 V HA 0.340 4.460 4.120 -0.000 0.000 0.285 143 V C -0.249 175.949 176.094 0.174 0.000 1.014 143 V CA -0.432 61.942 62.300 0.124 0.000 0.831 143 V CB 1.502 33.320 31.823 -0.008 0.000 1.000 143 V HN 0.717 nan 8.190 nan 0.000 0.433 144 E N 2.969 123.353 120.200 0.308 0.000 2.312 144 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 144 E C 0.408 177.171 176.600 0.271 0.000 0.894 144 E CA -0.555 55.974 56.400 0.216 0.000 0.773 144 E CB 1.854 31.619 29.700 0.107 0.000 1.241 144 E HN 0.595 nan 8.360 nan 0.000 0.432 145 D N 3.611 124.114 120.400 0.172 0.000 2.091 145 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 145 D C 0.713 177.057 176.300 0.073 0.000 0.980 145 D CA 0.866 54.937 54.000 0.118 0.000 0.831 145 D CB 0.309 41.194 40.800 0.142 0.000 0.987 145 D HN 0.383 nan 8.370 nan 0.000 0.460 146 I N -0.905 119.703 120.570 0.063 0.000 2.775 146 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 146 I C -1.579 174.559 176.117 0.035 0.000 1.287 146 I CA -1.035 60.308 61.300 0.071 0.000 1.029 146 I CB 2.316 40.345 38.000 0.049 0.000 1.282 146 I HN -0.208 nan 8.210 nan 0.000 0.426 147 I N 7.094 127.704 120.570 0.068 0.000 2.312 147 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 147 I C 0.098 176.274 176.117 0.099 0.000 1.008 147 I CA -0.030 61.339 61.300 0.114 0.000 1.226 147 I CB 1.160 39.285 38.000 0.207 0.000 1.371 147 I HN 0.643 nan 8.210 nan 0.000 0.468 148 D N 2.664 123.149 120.400 0.142 0.000 2.928 148 D HA -0.033 4.607 4.640 -0.000 0.000 0.265 148 D C 1.855 178.337 176.300 0.303 0.000 1.542 148 D CA 1.266 55.368 54.000 0.170 0.000 1.133 148 D CB 0.325 41.238 40.800 0.188 0.000 1.057 148 D HN 0.524 nan 8.370 nan 0.000 0.331 149 T N -2.534 112.204 114.554 0.306 0.000 3.014 149 T HA 0.258 4.608 4.350 -0.000 0.000 0.263 149 T C 1.584 176.454 174.700 0.284 0.000 1.078 149 T CA 1.352 63.624 62.100 0.287 0.000 1.135 149 T CB 0.413 69.404 68.868 0.204 0.000 0.895 149 T HN 0.395 nan 8.240 nan 0.000 0.480 150 G N 1.254 110.210 108.800 0.261 0.000 2.175 150 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 150 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 150 G C 0.799 175.720 174.900 0.035 0.000 0.982 150 G CA 0.454 45.660 45.100 0.176 0.000 0.641 150 G HN 0.554 nan 8.290 nan 0.000 0.527 151 K N -0.184 120.262 120.400 0.077 0.000 2.097 151 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 151 K C 2.661 179.278 176.600 0.029 0.000 1.050 151 K CA 1.684 58.003 56.287 0.054 0.000 0.938 151 K CB -0.267 32.281 32.500 0.079 0.000 0.718 151 K HN 0.352 nan 8.250 nan 0.000 0.442 152 T N 1.685 116.260 114.554 0.035 0.000 2.652 152 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 152 T C 1.769 176.454 174.700 -0.025 0.000 1.039 152 T CA 1.145 63.255 62.100 0.018 0.000 1.153 152 T CB -0.157 68.715 68.868 0.006 0.000 0.863 152 T HN 0.100 nan 8.240 nan 0.000 0.428 153 L N 0.323 121.431 121.223 -0.193 0.000 2.156 153 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 153 L C 2.659 179.306 176.870 -0.372 0.000 1.095 153 L CA 0.504 55.122 54.840 -0.369 0.000 0.770 153 L CB -0.430 41.095 42.059 -0.889 0.000 0.914 153 L HN 0.124 nan 8.230 nan 0.000 0.439 154 V N 0.190 119.900 119.914 -0.340 0.000 2.343 154 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 154 V C 2.483 178.626 176.094 0.082 0.000 1.051 154 V CA 1.897 64.194 62.300 -0.006 0.000 1.036 154 V CB -0.151 31.720 31.823 0.079 0.000 0.654 154 V HN 0.403 nan 8.190 nan 0.000 0.451 155 K N -1.332 119.112 120.400 0.073 0.000 2.062 155 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 155 K C 2.010 178.714 176.600 0.174 0.000 1.051 155 K CA 1.587 57.942 56.287 0.114 0.000 0.941 155 K CB -0.288 32.270 32.500 0.096 0.000 0.719 155 K HN 0.439 nan 8.250 nan 0.000 0.440 156 F N 1.199 121.173 119.950 0.040 0.000 2.146 156 F HA -0.243 4.284 4.527 0.000 0.000 0.298 156 F C 2.016 177.938 175.800 0.204 0.000 1.096 156 F CA 1.076 59.132 58.000 0.094 0.000 1.275 156 F CB -0.336 38.679 39.000 0.024 0.000 1.008 156 F HN 0.008 nan 8.300 nan 0.000 0.480 157 C N 0.290 119.688 119.300 0.162 0.000 2.425 157 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 157 C C 2.779 177.813 174.990 0.073 0.000 1.280 157 C CA 0.942 60.036 59.018 0.125 0.000 1.744 157 C CB -0.942 26.960 27.740 0.271 0.000 1.989 157 C HN 0.442 nan 8.230 nan 0.000 0.491 158 E N -0.250 120.010 120.200 0.099 0.000 2.106 158 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 158 E C 1.715 178.350 176.600 0.058 0.000 0.984 158 E CA 1.156 57.603 56.400 0.078 0.000 0.806 158 E CB -0.513 29.242 29.700 0.091 0.000 0.750 158 E HN 0.856 nan 8.360 nan 0.000 0.458 159 Y N 0.657 120.909 120.300 -0.080 0.000 2.352 159 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 159 Y C 2.015 177.886 175.900 -0.049 0.000 1.136 159 Y CA 1.014 59.062 58.100 -0.087 0.000 1.227 159 Y CB -0.097 38.297 38.460 -0.110 0.000 0.991 159 Y HN -0.037 nan 8.280 nan 0.000 0.545 160 L N -0.160 120.993 121.223 -0.117 0.000 2.240 160 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 160 L C 2.304 179.210 176.870 0.060 0.000 1.106 160 L CA 0.901 55.721 54.840 -0.034 0.000 0.793 160 L CB -0.356 41.630 42.059 -0.123 0.000 0.927 160 L HN 0.128 nan 8.230 nan 0.000 0.446 161 K N 0.656 121.040 120.400 -0.027 0.000 2.059 161 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 161 K C 1.959 178.496 176.600 -0.105 0.000 1.050 161 K CA 1.747 58.012 56.287 -0.037 0.000 0.927 161 K CB -0.077 32.400 32.500 -0.038 0.000 0.714 161 K HN 0.329 nan 8.250 nan 0.000 0.447 162 K N -0.141 120.105 120.400 -0.257 0.000 2.286 162 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 162 K C 1.420 177.715 176.600 -0.509 0.000 1.045 162 K CA 1.304 57.325 56.287 -0.443 0.000 0.935 162 K CB -0.249 31.837 32.500 -0.689 0.000 0.737 162 K HN 0.179 nan 8.250 nan 0.000 0.460 163 F N 1.720 121.556 119.950 -0.191 0.000 2.773 163 F HA 0.110 4.637 4.527 -0.000 0.000 0.304 163 F C -0.220 175.517 175.800 -0.105 0.000 1.129 163 F CA -0.199 57.710 58.000 -0.151 0.000 1.378 163 F CB -0.506 38.393 39.000 -0.169 0.000 1.095 163 F HN -0.000 nan 8.300 nan 0.000 0.565 164 E N 0.796 121.011 120.200 0.024 0.000 2.210 164 E HA -0.246 4.104 4.350 -0.000 0.000 0.201 164 E C -0.079 176.539 176.600 0.030 0.000 1.339 164 E CA 0.008 56.414 56.400 0.011 0.000 0.699 164 E CB -1.566 28.127 29.700 -0.012 0.000 1.126 164 E HN 0.444 nan 8.360 nan 0.000 0.355 165 I N 0.650 121.249 120.570 0.049 0.000 2.638 165 I HA -0.023 4.147 4.170 -0.000 0.000 0.286 165 I C 1.810 177.949 176.117 0.038 0.000 1.088 165 I CA 0.268 61.592 61.300 0.039 0.000 1.397 165 I CB 0.773 38.807 38.000 0.055 0.000 1.414 165 I HN 0.140 nan 8.210 nan 0.000 0.566 166 K N 2.179 122.591 120.400 0.021 0.000 2.001 166 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 166 K C 0.266 176.928 176.600 0.104 0.000 1.048 166 K CA 1.214 57.509 56.287 0.014 0.000 0.932 166 K CB 0.232 32.661 32.500 -0.118 0.000 0.715 166 K HN 0.680 nan 8.250 nan 0.000 0.437 167 T N -0.328 114.342 114.554 0.194 0.000 2.916 167 T HA 0.452 4.802 4.350 -0.000 0.000 0.305 167 T C -1.866 172.971 174.700 0.228 0.000 1.119 167 T CA -0.761 61.488 62.100 0.249 0.000 1.008 167 T CB 2.014 71.144 68.868 0.438 0.000 1.129 167 T HN -0.177 nan 8.240 nan 0.000 0.480 168 V N 2.452 122.474 119.914 0.181 0.000 2.447 168 V HA 0.819 4.939 4.120 -0.000 0.000 0.292 168 V C -0.149 176.060 176.094 0.191 0.000 1.021 168 V CA -0.704 61.713 62.300 0.195 0.000 0.850 168 V CB 1.207 33.135 31.823 0.174 0.000 1.005 168 V HN 1.075 nan 8.190 nan 0.000 0.426 169 A N 6.299 129.263 122.820 0.239 0.000 2.356 169 A HA 0.963 5.283 4.320 -0.000 0.000 0.323 169 A C -0.896 176.862 177.584 0.291 0.000 1.119 169 A CA -0.647 51.535 52.037 0.242 0.000 0.790 169 A CB 1.381 20.579 19.000 0.331 0.000 1.273 169 A HN 0.633 nan 8.150 nan 0.000 0.452 170 I N 1.125 121.868 120.570 0.288 0.000 2.436 170 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 170 I C 0.178 176.529 176.117 0.389 0.000 1.010 170 I CA -0.310 61.192 61.300 0.336 0.000 1.098 170 I CB 1.208 39.444 38.000 0.394 0.000 1.266 170 I HN 0.708 nan 8.210 nan 0.000 0.434 171 A N 5.569 128.621 122.820 0.387 0.000 2.287 171 A HA 0.601 4.921 4.320 -0.000 0.000 0.317 171 A C -0.797 177.057 177.584 0.451 0.000 1.220 171 A CA -0.401 51.898 52.037 0.435 0.000 0.835 171 A CB 1.118 20.292 19.000 0.290 0.000 1.180 171 A HN 0.804 nan 8.150 nan 0.000 0.500 172 C N 3.673 123.167 119.300 0.323 0.000 2.482 172 C HA 0.512 4.972 4.460 -0.000 0.000 0.317 172 C C 1.432 176.274 174.990 -0.248 0.000 1.197 172 C CA -0.507 58.589 59.018 0.130 0.000 1.432 172 C CB 0.845 28.666 27.740 0.136 0.000 2.062 172 C HN 1.034 nan 8.230 nan 0.000 0.471 173 L N 4.449 125.222 121.223 -0.750 0.000 1.988 173 L HA 0.359 4.699 4.340 -0.000 0.000 0.207 173 L C 0.055 176.502 176.870 -0.705 0.000 1.071 173 L CA 2.142 56.313 54.840 -1.114 0.000 0.744 173 L CB -0.363 40.781 42.059 -1.526 0.000 0.893 173 L HN 0.645 nan 8.230 nan 0.000 0.433 174 F N -0.775 119.088 119.950 -0.145 0.000 2.522 174 F HA 0.491 5.018 4.527 -0.000 0.000 0.324 174 F C 0.006 175.756 175.800 -0.083 0.000 1.077 174 F CA -0.977 56.977 58.000 -0.075 0.000 0.944 174 F CB 1.401 40.328 39.000 -0.122 0.000 1.175 174 F HN -0.337 nan 8.300 nan 0.000 0.468 175 I N 2.824 123.460 120.570 0.111 0.000 2.468 175 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 175 I C -0.899 175.151 176.117 -0.111 0.000 1.039 175 I CA -0.597 60.682 61.300 -0.035 0.000 1.074 175 I CB 1.653 39.597 38.000 -0.094 0.000 1.228 175 I HN 0.628 nan 8.210 nan 0.000 0.436 176 K N 7.284 127.602 120.400 -0.137 0.000 2.205 176 K HA 0.372 4.692 4.320 -0.000 0.000 0.279 176 K C -0.065 176.413 176.600 -0.202 0.000 1.027 176 K CA -0.537 55.659 56.287 -0.152 0.000 0.932 176 K CB 0.837 33.278 32.500 -0.098 0.000 1.032 176 K HN 0.505 nan 8.250 nan 0.000 0.466 177 R N 2.817 123.210 120.500 -0.178 0.000 4.138 177 R HA 0.035 4.375 4.340 -0.000 0.000 0.206 177 R C -0.052 176.207 176.300 -0.067 0.000 1.667 177 R CA -0.104 55.910 56.100 -0.144 0.000 1.481 177 R CB 0.167 30.397 30.300 -0.118 0.000 1.388 177 R HN 0.454 nan 8.270 nan 0.000 0.776 178 T N 0.342 114.885 114.554 -0.017 0.000 2.895 178 T HA 0.308 4.658 4.350 -0.000 0.000 0.283 178 T C -1.464 173.314 174.700 0.130 0.000 1.014 178 T CA -2.414 59.715 62.100 0.048 0.000 1.037 178 T CB 1.459 70.374 68.868 0.078 0.000 1.006 178 T HN 0.156 nan 8.240 nan 0.000 0.468 179 P HA 0.042 nan 4.420 nan 0.000 0.230 179 P C 1.377 178.770 177.300 0.155 0.000 1.158 179 P CA 0.666 63.843 63.100 0.129 0.000 0.769 179 P CB 0.073 31.822 31.700 0.081 0.000 0.807 180 L N -2.773 118.547 121.223 0.162 0.000 2.478 180 L HA 0.078 4.418 4.340 -0.000 0.000 0.223 180 L C 1.316 178.321 176.870 0.226 0.000 1.140 180 L CA -0.304 54.631 54.840 0.159 0.000 0.842 180 L CB -0.688 41.457 42.059 0.143 0.000 0.953 180 L HN 0.004 nan 8.230 nan 0.000 0.452 181 W N 3.387 124.729 121.300 0.069 0.000 2.295 181 W HA -0.100 4.560 4.660 0.000 0.000 0.335 181 W C 1.363 177.934 176.519 0.087 0.000 1.351 181 W CA -0.189 57.206 57.345 0.085 0.000 1.273 181 W CB 0.307 29.817 29.460 0.083 0.000 1.214 181 W HN 0.170 nan 8.180 nan 0.000 0.563 182 N N 3.455 121.942 118.700 -0.356 0.000 2.336 182 N HA 0.118 4.858 4.740 -0.000 0.000 0.189 182 N C 1.208 176.274 175.510 -0.740 0.000 1.113 182 N CA 0.675 53.490 53.050 -0.392 0.000 0.858 182 N CB 0.179 38.581 38.487 -0.143 0.000 0.970 182 N HN 0.832 nan 8.380 nan 0.000 0.471 183 G N -0.632 107.074 108.800 -1.822 0.000 2.194 183 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 183 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 183 G C -0.330 174.109 174.900 -0.767 0.000 0.987 183 G CA -0.107 43.955 45.100 -1.730 0.000 0.635 183 G HN 0.382 nan 8.290 nan 0.000 0.520 184 F N 3.297 122.986 119.950 -0.434 0.000 2.543 184 F HA 0.522 5.048 4.527 -0.000 0.000 0.375 184 F C 0.807 176.874 175.800 0.444 0.000 1.075 184 F CA 0.173 58.223 58.000 0.083 0.000 1.225 184 F CB 0.467 39.545 39.000 0.131 0.000 1.099 184 F HN 0.076 nan 8.300 nan 0.000 0.561 185 K N 5.350 125.756 120.400 0.011 0.000 2.259 185 K HA 0.776 5.096 4.320 -0.000 0.000 0.249 185 K C -0.768 175.848 176.600 0.027 0.000 0.942 185 K CA -1.177 55.218 56.287 0.181 0.000 0.816 185 K CB 1.831 34.407 32.500 0.126 0.000 1.155 185 K HN 0.608 nan 8.250 nan 0.000 0.428 186 A N 1.016 123.932 122.820 0.160 0.000 2.269 186 A HA 0.235 4.555 4.320 -0.000 0.000 0.319 186 A C 0.122 177.694 177.584 -0.019 0.000 1.110 186 A CA -0.528 51.599 52.037 0.150 0.000 0.847 186 A CB 0.388 19.520 19.000 0.220 0.000 1.161 186 A HN 0.822 nan 8.150 nan 0.000 0.497 187 D N -0.576 119.767 120.400 -0.096 0.000 2.305 187 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 187 D C -0.851 174.973 176.300 -0.794 0.000 0.974 187 D CA 1.460 55.181 54.000 -0.465 0.000 0.871 187 D CB 0.142 40.611 40.800 -0.553 0.000 0.947 187 D HN 0.419 nan 8.370 nan 0.000 0.516 188 F N 0.410 120.365 119.950 0.008 0.000 2.579 188 F HA 0.348 4.875 4.527 -0.000 0.000 0.325 188 F C -0.323 175.496 175.800 0.032 0.000 1.162 188 F CA -0.992 57.008 58.000 -0.001 0.000 0.946 188 F CB 2.230 41.239 39.000 0.016 0.000 1.211 188 F HN -0.407 nan 8.300 nan 0.000 0.447 189 V N 3.160 123.155 119.914 0.134 0.000 2.638 189 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 189 V C 0.319 176.364 176.094 -0.081 0.000 1.052 189 V CA -0.080 62.238 62.300 0.031 0.000 0.885 189 V CB 1.704 33.542 31.823 0.025 0.000 0.999 189 V HN 0.817 nan 8.190 nan 0.000 0.424 190 G N 5.588 114.249 108.800 -0.231 0.000 2.454 190 G HA2 0.099 4.059 3.960 -0.000 0.000 0.214 190 G HA3 0.099 4.059 3.960 -0.000 0.000 0.214 190 G C 0.023 174.513 174.900 -0.684 0.000 1.217 190 G CA 0.722 45.517 45.100 -0.508 0.000 0.799 190 G HN 0.534 nan 8.290 nan 0.000 0.538 191 F N -0.788 119.065 119.950 -0.162 0.000 2.588 191 F HA 0.630 5.157 4.527 0.000 0.000 0.314 191 F C 0.064 175.854 175.800 -0.017 0.000 1.069 191 F CA -1.144 56.835 58.000 -0.035 0.000 0.931 191 F CB 2.404 41.451 39.000 0.078 0.000 1.260 191 F HN 0.008 nan 8.300 nan 0.000 0.465 192 S N 3.704 119.465 115.700 0.103 0.000 2.438 192 S HA 0.794 5.264 4.470 -0.000 0.000 0.316 192 S C -0.773 173.690 174.600 -0.228 0.000 1.084 192 S CA -0.503 57.643 58.200 -0.090 0.000 1.107 192 S CB -0.092 63.021 63.200 -0.144 0.000 0.981 192 S HN 0.578 nan 8.310 nan 0.000 0.466 193 I N 2.138 122.596 120.570 -0.187 0.000 2.846 193 I HA 0.740 4.910 4.170 -0.000 0.000 0.307 193 I C -2.609 173.370 176.117 -0.230 0.000 1.053 193 I CA -3.105 58.057 61.300 -0.231 0.000 1.050 193 I CB 2.013 39.885 38.000 -0.214 0.000 1.239 193 I HN 0.344 nan 8.210 nan 0.000 0.439 194 P HA -0.062 nan 4.420 nan 0.000 0.271 194 P C -0.712 176.495 177.300 -0.156 0.000 1.238 194 P CA 0.073 63.096 63.100 -0.130 0.000 0.794 194 P CB 0.395 32.096 31.700 0.002 0.000 0.959 195 D N 0.546 120.792 120.400 -0.258 0.000 2.498 195 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 195 D C -0.799 175.201 176.300 -0.499 0.000 1.188 195 D CA 0.310 54.141 54.000 -0.283 0.000 1.028 195 D CB -1.277 39.394 40.800 -0.215 0.000 1.087 195 D HN 0.307 nan 8.370 nan 0.000 0.510 196 H N 1.045 120.087 119.070 -0.047 0.000 2.974 196 H HA 0.249 4.805 4.556 0.000 0.000 0.366 196 H C -0.944 174.371 175.328 -0.021 0.000 1.155 196 H CA -0.951 55.083 56.048 -0.023 0.000 1.186 196 H CB 1.050 30.769 29.762 -0.072 0.000 1.799 196 H HN 0.105 nan 8.280 nan 0.000 0.541 197 F N 4.194 124.177 119.950 0.055 0.000 2.506 197 F HA 0.269 4.796 4.527 -0.000 0.000 0.371 197 F C 0.037 175.794 175.800 -0.072 0.000 1.078 197 F CA -0.363 57.643 58.000 0.010 0.000 1.195 197 F CB 0.160 39.198 39.000 0.063 0.000 1.099 197 F HN 0.290 nan 8.300 nan 0.000 0.548 198 V N 5.726 125.320 119.914 -0.534 0.000 2.732 198 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 198 V C -0.517 175.310 176.094 -0.444 0.000 1.053 198 V CA -0.607 61.428 62.300 -0.442 0.000 0.957 198 V CB 1.115 32.621 31.823 -0.528 0.000 1.018 198 V HN 0.739 nan 8.190 nan 0.000 0.452 199 V N -0.683 119.050 119.914 -0.302 0.000 3.141 199 V HA 1.122 5.242 4.120 -0.000 0.000 0.312 199 V C 0.262 176.271 176.094 -0.142 0.000 1.157 199 V CA -0.237 61.950 62.300 -0.189 0.000 1.041 199 V CB 0.928 32.599 31.823 -0.253 0.000 1.071 199 V HN 2.631 nan 8.190 nan 0.000 0.441 200 G N -0.326 108.463 108.800 -0.018 0.000 2.619 200 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 200 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 200 G C -0.592 174.403 174.900 0.158 0.000 1.256 200 G CA 0.217 45.344 45.100 0.046 0.000 0.826 200 G HN 2.480 nan 8.290 nan 0.000 0.619 201 Y N 0.006 120.319 120.300 0.021 0.000 3.305 201 Y HA -0.158 4.392 4.550 -0.000 0.000 0.212 201 Y C 1.741 177.691 175.900 0.082 0.000 1.248 201 Y CA 2.586 60.722 58.100 0.060 0.000 1.359 201 Y CB -1.467 37.056 38.460 0.104 0.000 1.407 201 Y HN 2.320 nan 8.280 nan 0.000 0.572 202 S N -2.835 112.879 115.700 0.023 0.000 2.261 202 S HA -0.249 4.221 4.470 -0.000 0.000 0.247 202 S C 0.055 174.693 174.600 0.063 0.000 1.195 202 S CA 0.864 59.081 58.200 0.028 0.000 1.464 202 S CB -1.017 62.195 63.200 0.020 0.000 1.835 202 S HN 0.358 nan 8.310 nan 0.000 0.598 203 L N 3.695 124.969 121.223 0.084 0.000 2.380 203 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 203 L C 0.596 177.499 176.870 0.055 0.000 1.138 203 L CA 0.453 55.309 54.840 0.028 0.000 0.832 203 L CB 0.443 42.475 42.059 -0.045 0.000 1.124 203 L HN 0.359 nan 8.230 nan 0.000 0.454 204 D N 1.330 121.783 120.400 0.088 0.000 2.553 204 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 204 D C -1.312 175.234 176.300 0.410 0.000 1.062 204 D CA -0.490 53.632 54.000 0.204 0.000 1.085 204 D CB 1.683 42.553 40.800 0.116 0.000 1.350 204 D HN 0.355 nan 8.370 nan 0.000 0.575 205 Y N 0.364 120.859 120.300 0.325 0.000 2.535 205 Y HA 0.239 4.789 4.550 -0.000 0.000 0.341 205 Y C -0.707 175.273 175.900 0.133 0.000 1.041 205 Y CA -0.720 57.586 58.100 0.343 0.000 1.307 205 Y CB -0.143 38.566 38.460 0.415 0.000 1.095 205 Y HN 0.400 nan 8.280 nan 0.000 0.534 206 N N 4.708 123.257 118.700 -0.251 0.000 2.756 206 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 206 N C -0.182 175.255 175.510 -0.122 0.000 1.062 206 N CA 1.539 54.452 53.050 -0.229 0.000 0.696 206 N CB -0.709 37.573 38.487 -0.343 0.000 0.946 206 N HN 0.873 nan 8.380 nan 0.000 0.548 207 E N -3.319 116.844 120.200 -0.063 0.000 3.916 207 E HA -0.224 4.126 4.350 -0.000 0.000 0.331 207 E C 0.225 176.753 176.600 -0.120 0.000 0.729 207 E CA 1.029 57.391 56.400 -0.063 0.000 1.222 207 E CB -1.090 28.571 29.700 -0.066 0.000 1.633 207 E HN 0.568 nan 8.360 nan 0.000 0.437 208 I N 0.146 120.595 120.570 -0.201 0.000 2.498 208 I HA 0.251 4.421 4.170 -0.000 0.000 0.301 208 I C 1.411 177.326 176.117 -0.337 0.000 0.984 208 I CA -0.398 60.598 61.300 -0.506 0.000 1.204 208 I CB 0.071 37.367 38.000 -1.174 0.000 1.362 208 I HN 0.051 nan 8.210 nan 0.000 0.471 209 F N 1.818 121.639 119.950 -0.214 0.000 2.582 209 F HA -0.225 4.302 4.527 -0.000 0.000 0.350 209 F C 1.757 177.487 175.800 -0.118 0.000 0.615 209 F CA 0.289 58.083 58.000 -0.344 0.000 1.488 209 F CB -1.434 37.351 39.000 -0.358 0.000 1.958 209 F HN 0.544 nan 8.300 nan 0.000 0.294 210 R N 1.037 121.587 120.500 0.084 0.000 2.148 210 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 210 R C 1.779 178.116 176.300 0.062 0.000 1.103 210 R CA 1.669 57.808 56.100 0.066 0.000 0.983 210 R CB -0.372 29.948 30.300 0.033 0.000 0.874 210 R HN 0.609 nan 8.270 nan 0.000 0.451 211 D N 0.435 120.901 120.400 0.110 0.000 2.355 211 D HA -0.082 4.558 4.640 -0.000 0.000 0.218 211 D C 0.688 177.071 176.300 0.139 0.000 1.004 211 D CA -0.074 53.993 54.000 0.111 0.000 0.880 211 D CB -0.184 40.701 40.800 0.142 0.000 0.911 211 D HN 0.007 nan 8.370 nan 0.000 0.528 212 L N 2.024 123.354 121.223 0.178 0.000 2.477 212 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 212 L C 0.723 177.618 176.870 0.041 0.000 1.157 212 L CA 0.266 55.200 54.840 0.156 0.000 0.889 212 L CB 0.657 42.781 42.059 0.108 0.000 1.158 212 L HN -0.295 nan 8.230 nan 0.000 0.473 213 D N 2.083 122.442 120.400 -0.069 0.000 2.144 213 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 213 D C 0.147 176.342 176.300 -0.175 0.000 0.978 213 D CA 1.407 55.289 54.000 -0.197 0.000 0.833 213 D CB -0.070 40.472 40.800 -0.430 0.000 0.961 213 D HN 0.706 nan 8.370 nan 0.000 0.470 214 H N -1.423 117.687 119.070 0.068 0.000 2.525 214 H HA 0.349 4.905 4.556 -0.000 0.000 0.340 214 H C -0.199 175.107 175.328 -0.036 0.000 1.168 214 H CA -0.964 55.074 56.048 -0.017 0.000 1.247 214 H CB 1.462 31.149 29.762 -0.125 0.000 1.568 214 H HN -0.065 nan 8.280 nan 0.000 0.536 215 C N 3.480 122.792 119.300 0.021 0.000 2.442 215 C HA 0.458 4.918 4.460 -0.000 0.000 0.362 215 C C 0.076 174.962 174.990 -0.172 0.000 1.242 215 C CA -0.315 58.623 59.018 -0.133 0.000 1.741 215 C CB -2.476 25.091 27.740 -0.289 0.000 2.378 215 C HN 0.704 nan 8.230 nan 0.000 0.549 216 C N 5.517 124.706 119.300 -0.184 0.000 2.771 216 C HA 0.632 5.092 4.460 -0.000 0.000 0.333 216 C C -0.294 174.549 174.990 -0.245 0.000 1.267 216 C CA -0.833 58.072 59.018 -0.189 0.000 1.721 216 C CB 1.341 28.992 27.740 -0.149 0.000 2.222 216 C HN 0.802 nan 8.230 nan 0.000 0.485 217 L N 2.075 123.166 121.223 -0.221 0.000 2.295 217 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 217 L C -0.226 176.513 176.870 -0.219 0.000 1.035 217 L CA -0.449 54.265 54.840 -0.210 0.000 0.806 217 L CB 0.883 42.804 42.059 -0.230 0.000 1.214 217 L HN 0.539 nan 8.230 nan 0.000 0.426 218 V N 0.318 120.102 119.914 -0.217 0.000 2.555 218 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 218 V C 0.187 176.196 176.094 -0.142 0.000 1.044 218 V CA -0.958 61.183 62.300 -0.265 0.000 1.026 218 V CB 0.521 32.148 31.823 -0.326 0.000 0.981 218 V HN 0.907 nan 8.190 nan 0.000 0.480 219 N N 2.467 121.117 118.700 -0.083 0.000 2.413 219 N HA 0.189 4.929 4.740 -0.000 0.000 0.266 219 N C 0.387 175.879 175.510 -0.030 0.000 1.238 219 N CA -0.626 52.399 53.050 -0.041 0.000 0.972 219 N CB 0.242 38.722 38.487 -0.011 0.000 1.210 219 N HN 0.530 nan 8.380 nan 0.000 0.547 220 D N -0.646 119.746 120.400 -0.013 0.000 2.178 220 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 220 D C 1.210 177.521 176.300 0.017 0.000 0.980 220 D CA 0.996 54.989 54.000 -0.011 0.000 0.842 220 D CB -0.031 40.770 40.800 0.002 0.000 0.948 220 D HN 0.610 nan 8.370 nan 0.000 0.472 221 E N 0.281 120.521 120.200 0.068 0.000 2.110 221 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 221 E C 2.100 178.816 176.600 0.195 0.000 0.988 221 E CA 0.952 57.432 56.400 0.134 0.000 0.804 221 E CB -0.179 29.623 29.700 0.169 0.000 0.745 221 E HN 0.322 nan 8.360 nan 0.000 0.458 222 G N 1.013 109.962 108.800 0.249 0.000 2.394 222 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 222 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 222 G C 1.647 176.544 174.900 -0.004 0.000 1.165 222 G CA 0.551 45.769 45.100 0.197 0.000 0.784 222 G HN 0.191 nan 8.290 nan 0.000 0.535 223 K N 0.149 120.432 120.400 -0.195 0.000 2.097 223 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 223 K C 2.404 179.025 176.600 0.036 0.000 1.049 223 K CA 1.296 57.363 56.287 -0.367 0.000 0.933 223 K CB -0.077 32.245 32.500 -0.297 0.000 0.717 223 K HN 0.268 nan 8.250 nan 0.000 0.442 224 K N 1.492 121.901 120.400 0.015 0.000 2.031 224 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 224 K C 2.137 178.730 176.600 -0.011 0.000 1.049 224 K CA 1.495 57.799 56.287 0.028 0.000 0.939 224 K CB 0.022 32.532 32.500 0.017 0.000 0.717 224 K HN -0.135 nan 8.250 nan 0.000 0.438 225 K N -0.087 120.248 120.400 -0.108 0.000 2.074 225 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 225 K C 0.929 177.273 176.600 -0.426 0.000 1.048 225 K CA 1.745 57.825 56.287 -0.345 0.000 0.926 225 K CB -0.184 31.916 32.500 -0.668 0.000 0.713 225 K HN 0.241 nan 8.250 nan 0.000 0.444 226 Y N 0.455 120.783 120.300 0.047 0.000 2.607 226 Y HA 0.313 4.863 4.550 -0.000 0.000 0.266 226 Y C -0.147 175.858 175.900 0.175 0.000 1.178 226 Y CA -0.720 57.450 58.100 0.117 0.000 1.226 226 Y CB 0.058 38.629 38.460 0.185 0.000 1.144 226 Y HN -0.085 nan 8.280 nan 0.000 0.528 227 K N 1.840 122.395 120.400 0.259 0.000 2.524 227 K HA 0.270 4.590 4.320 -0.000 0.000 0.279 227 K C 0.354 176.987 176.600 0.055 0.000 0.993 227 K CA 0.199 56.583 56.287 0.162 0.000 1.030 227 K CB 0.362 32.926 32.500 0.106 0.000 0.891 227 K HN 0.272 nan 8.250 nan 0.000 0.488 228 A N 3.666 126.475 122.820 -0.018 0.000 2.440 228 A HA 0.110 4.430 4.320 -0.000 0.000 0.251 228 A C 0.686 178.261 177.584 -0.015 0.000 1.089 228 A CA -0.084 51.932 52.037 -0.035 0.000 0.779 228 A CB 0.373 19.327 19.000 -0.078 0.000 1.022 228 A HN 0.922 nan 8.150 nan 0.000 0.492 229 T N 1.228 115.777 114.554 -0.010 0.000 3.044 229 T HA 0.126 4.476 4.350 -0.000 0.000 0.255 229 T C 0.728 175.421 174.700 -0.012 0.000 1.073 229 T CA 1.257 63.353 62.100 -0.007 0.000 1.125 229 T CB -0.081 68.786 68.868 -0.002 0.000 0.908 229 T HN 0.751 nan 8.240 nan 0.000 0.480 230 S N 0.360 116.050 115.700 -0.017 0.000 2.740 230 S HA 0.708 5.178 4.470 -0.000 0.000 0.300 230 S C -0.894 173.691 174.600 -0.025 0.000 1.147 230 S CA -1.091 57.098 58.200 -0.018 0.000 0.871 230 S CB 1.319 64.511 63.200 -0.014 0.000 1.173 230 S HN -0.066 nan 8.310 nan 0.000 0.510 231 L N 0.000 121.210 121.223 -0.022 0.000 2.949 231 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 231 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 231 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502