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 2ipk_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.613 176.600 0.022 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 1.357 117.080 115.700 0.038 0.000 2.585 2 S HA 0.289 4.759 4.470 -0.000 0.000 0.277 2 S C 0.102 174.741 174.600 0.065 0.000 1.241 2 S CA -0.668 57.570 58.200 0.064 0.000 1.041 2 S CB 1.896 65.147 63.200 0.084 0.000 0.987 2 S HN 0.228 nan 8.310 nan 0.000 0.512 3 Q N 1.855 121.703 119.800 0.080 0.000 2.286 3 Q HA 0.181 4.521 4.340 -0.000 0.000 0.290 3 Q C -2.331 173.763 176.000 0.156 0.000 1.049 3 Q CA -1.199 54.650 55.803 0.078 0.000 0.923 3 Q CB -0.065 28.677 28.738 0.005 0.000 1.183 3 Q HN 0.440 nan 8.270 nan 0.000 0.383 4 P HA 0.025 nan 4.420 nan 0.000 0.268 4 P C -1.141 176.280 177.300 0.201 0.000 1.205 4 P CA -0.119 63.055 63.100 0.123 0.000 0.771 4 P CB 0.547 32.293 31.700 0.076 0.000 0.858 5 D N 3.421 123.821 120.400 -0.000 0.000 2.400 5 D HA 0.084 4.724 4.640 -0.000 0.000 0.238 5 D C -1.832 174.211 176.300 -0.428 0.000 1.157 5 D CA -0.779 53.044 54.000 -0.295 0.000 0.889 5 D CB -0.317 40.291 40.800 -0.321 0.000 1.199 5 D HN 0.299 nan 8.370 nan 0.000 0.436 6 P HA 0.193 nan 4.420 nan 0.000 0.277 6 P C -0.768 176.207 177.300 -0.543 0.000 1.240 6 P CA -0.348 62.247 63.100 -0.842 0.000 0.798 6 P CB 0.888 31.584 31.700 -1.673 0.000 0.979 7 M N 2.640 122.059 119.600 -0.302 0.000 2.578 7 M HA 0.305 4.785 4.480 -0.000 0.000 0.321 7 M C -1.554 174.660 176.300 -0.143 0.000 1.182 7 M CA -2.272 52.917 55.300 -0.185 0.000 0.965 7 M CB 1.827 34.362 32.600 -0.108 0.000 1.694 7 M HN 0.130 nan 8.290 nan 0.000 0.461 8 P HA -0.262 nan 4.420 nan 0.000 0.222 8 P C 0.317 177.606 177.300 -0.018 0.000 1.157 8 P CA 1.624 64.702 63.100 -0.037 0.000 0.905 8 P CB 0.076 31.767 31.700 -0.014 0.000 0.792 9 D N -1.493 118.898 120.400 -0.015 0.000 2.263 9 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 9 D C 1.009 177.320 176.300 0.018 0.000 0.971 9 D CA 0.998 55.004 54.000 0.010 0.000 0.867 9 D CB -0.629 40.176 40.800 0.009 0.000 0.929 9 D HN 0.268 nan 8.370 nan 0.000 0.492 10 D N -0.388 120.004 120.400 -0.014 0.000 2.340 10 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 10 D C 0.413 176.714 176.300 0.002 0.000 1.039 10 D CA 0.096 54.102 54.000 0.010 0.000 0.866 10 D CB 0.468 41.270 40.800 0.004 0.000 0.913 10 D HN 0.218 nan 8.370 nan 0.000 0.523 11 L N 0.558 121.773 121.223 -0.014 0.000 2.317 11 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 11 L C 0.309 177.245 176.870 0.109 0.000 1.024 11 L CA -0.792 54.050 54.840 0.003 0.000 0.810 11 L CB 1.503 43.565 42.059 0.004 0.000 1.240 11 L HN -0.088 nan 8.230 nan 0.000 0.427 12 H N 2.862 122.019 119.070 0.145 0.000 2.897 12 H HA 0.110 4.666 4.556 -0.000 0.000 0.347 12 H C -0.480 174.918 175.328 0.117 0.000 1.068 12 H CA -0.336 55.789 56.048 0.129 0.000 1.426 12 H CB 0.671 30.516 29.762 0.137 0.000 1.410 12 H HN 0.245 nan 8.280 nan 0.000 0.597 13 K N 1.889 122.432 120.400 0.238 0.000 2.235 13 K HA 0.072 4.392 4.320 -0.000 0.000 0.266 13 K C 0.879 177.579 176.600 0.166 0.000 0.980 13 K CA -0.346 56.044 56.287 0.171 0.000 0.849 13 K CB 1.994 34.574 32.500 0.132 0.000 1.098 13 K HN 0.532 nan 8.250 nan 0.000 0.445 14 S N 1.953 117.748 115.700 0.159 0.000 2.383 14 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 14 S C 1.634 176.330 174.600 0.159 0.000 1.030 14 S CA 2.233 60.532 58.200 0.166 0.000 1.002 14 S CB -0.001 63.291 63.200 0.153 0.000 0.829 14 S HN 0.691 nan 8.310 nan 0.000 0.467 15 S N 0.217 115.987 115.700 0.117 0.000 2.474 15 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 15 S C 1.352 176.001 174.600 0.081 0.000 0.997 15 S CA 0.762 59.012 58.200 0.083 0.000 0.949 15 S CB -0.414 62.823 63.200 0.063 0.000 0.766 15 S HN 0.672 nan 8.310 nan 0.000 0.517 16 E N -0.163 120.104 120.200 0.112 0.000 2.479 16 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 16 E C -0.570 176.113 176.600 0.139 0.000 1.049 16 E CA -0.301 56.161 56.400 0.102 0.000 0.870 16 E CB 0.221 29.984 29.700 0.104 0.000 0.944 16 E HN 0.608 nan 8.360 nan 0.000 0.492 17 F N 1.370 121.316 119.950 -0.005 0.000 2.404 17 F HA 0.169 4.696 4.527 -0.000 0.000 0.354 17 F C 0.851 176.634 175.800 -0.029 0.000 1.122 17 F CA -0.569 57.415 58.000 -0.027 0.000 1.080 17 F CB 1.203 40.172 39.000 -0.052 0.000 1.131 17 F HN -0.218 nan 8.300 nan 0.000 0.471 18 T N 1.670 115.848 114.554 -0.628 0.000 3.092 18 T HA 0.411 4.761 4.350 -0.000 0.000 0.258 18 T C 0.863 175.124 174.700 -0.732 0.000 1.031 18 T CA 0.104 61.888 62.100 -0.528 0.000 0.925 18 T CB -0.335 68.380 68.868 -0.254 0.000 1.036 18 T HN 0.638 nan 8.240 nan 0.000 0.544 19 G N 0.993 108.891 108.800 -1.504 0.000 2.509 19 G HA2 0.473 4.433 3.960 -0.000 0.000 0.269 19 G HA3 0.473 4.433 3.960 -0.000 0.000 0.269 19 G C -0.644 173.882 174.900 -0.624 0.000 1.416 19 G CA -0.600 43.933 45.100 -0.946 0.000 1.052 19 G HN 0.277 nan 8.290 nan 0.000 0.542 20 T N 1.221 115.655 114.554 -0.200 0.000 2.738 20 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 20 T C 1.276 175.961 174.700 -0.024 0.000 0.962 20 T CA -0.286 61.678 62.100 -0.227 0.000 0.972 20 T CB 1.218 69.860 68.868 -0.376 0.000 0.928 20 T HN 0.355 nan 8.240 nan 0.000 0.474 21 M N 3.486 123.084 119.600 -0.002 0.000 2.346 21 M HA 0.048 4.528 4.480 -0.000 0.000 0.263 21 M C 2.150 178.356 176.300 -0.156 0.000 1.064 21 M CA 1.258 56.531 55.300 -0.045 0.000 1.083 21 M CB -0.729 31.889 32.600 0.030 0.000 1.399 21 M HN 0.713 nan 8.290 nan 0.000 0.435 22 G N -0.189 108.491 108.800 -0.200 0.000 2.470 22 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 22 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 22 G C 1.398 176.314 174.900 0.025 0.000 1.121 22 G CA 0.844 45.919 45.100 -0.042 0.000 0.766 22 G HN 0.502 nan 8.290 nan 0.000 0.553 23 N N -0.119 118.569 118.700 -0.019 0.000 2.396 23 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 23 N C 1.960 177.539 175.510 0.116 0.000 1.028 23 N CA 0.996 54.111 53.050 0.108 0.000 0.893 23 N CB -0.040 38.580 38.487 0.221 0.000 0.967 23 N HN 0.390 nan 8.380 nan 0.000 0.440 24 M N 1.173 120.595 119.600 -0.296 0.000 2.325 24 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 24 M C 1.915 178.039 176.300 -0.293 0.000 1.094 24 M CA 1.406 56.356 55.300 -0.582 0.000 1.161 24 M CB -0.130 31.708 32.600 -1.269 0.000 1.358 24 M HN -0.160 nan 8.290 nan 0.000 0.446 25 K N -0.975 119.302 120.400 -0.205 0.000 2.063 25 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 25 K C 2.127 178.832 176.600 0.175 0.000 1.048 25 K CA 1.984 58.332 56.287 0.101 0.000 0.928 25 K CB -0.684 31.936 32.500 0.200 0.000 0.713 25 K HN 0.488 nan 8.250 nan 0.000 0.442 26 Y N 1.584 121.891 120.300 0.012 0.000 2.181 26 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 26 Y C 1.580 177.334 175.900 -0.244 0.000 1.179 26 Y CA 1.743 59.810 58.100 -0.055 0.000 1.179 26 Y CB -0.190 38.242 38.460 -0.047 0.000 0.973 26 Y HN 0.058 nan 8.280 nan 0.000 0.519 27 L N -1.381 119.712 121.223 -0.217 0.000 2.465 27 L HA -0.169 4.171 4.340 -0.000 0.000 0.224 27 L C 0.962 177.575 176.870 -0.428 0.000 1.145 27 L CA 1.117 55.696 54.840 -0.434 0.000 0.834 27 L CB -0.364 41.544 42.059 -0.251 0.000 0.944 27 L HN 0.308 nan 8.230 nan 0.000 0.451 28 Y N -2.891 117.484 120.300 0.125 0.000 2.448 28 Y HA 0.151 4.701 4.550 -0.000 0.000 0.257 28 Y C 0.633 176.682 175.900 0.247 0.000 1.089 28 Y CA -0.868 57.387 58.100 0.258 0.000 1.245 28 Y CB 0.574 39.232 38.460 0.330 0.000 1.282 28 Y HN -0.085 nan 8.280 nan 0.000 0.529 29 D N 1.930 122.509 120.400 0.299 0.000 2.435 29 D HA 0.057 4.697 4.640 -0.000 0.000 0.230 29 D C -0.331 176.109 176.300 0.232 0.000 1.215 29 D CA 0.423 54.573 54.000 0.251 0.000 0.947 29 D CB -0.289 40.636 40.800 0.207 0.000 1.048 29 D HN 0.221 nan 8.370 nan 0.000 0.512 30 D N 2.605 123.176 120.400 0.285 0.000 2.697 30 D HA -0.301 4.339 4.640 -0.000 0.000 0.235 30 D C -1.321 175.137 176.300 0.264 0.000 1.167 30 D CA 0.978 55.157 54.000 0.299 0.000 0.656 30 D CB -1.421 39.503 40.800 0.208 0.000 1.025 30 D HN 0.617 nan 8.370 nan 0.000 0.419 31 H N 0.809 119.990 119.070 0.186 0.000 2.840 31 H HA 0.586 5.142 4.556 -0.000 0.000 0.340 31 H C -1.054 174.344 175.328 0.117 0.000 1.004 31 H CA -0.469 55.575 56.048 -0.007 0.000 1.288 31 H CB 0.613 30.269 29.762 -0.176 0.000 1.607 31 H HN 0.195 nan 8.280 nan 0.000 0.522 32 Y N 1.324 121.382 120.300 -0.403 0.000 2.786 32 Y HA 0.425 4.975 4.550 -0.000 0.000 0.365 32 Y C -2.421 173.224 175.900 -0.424 0.000 1.171 32 Y CA -1.324 56.514 58.100 -0.436 0.000 1.214 32 Y CB -0.032 38.152 38.460 -0.460 0.000 1.411 32 Y HN 0.351 nan 8.280 nan 0.000 0.485 33 V N 2.569 122.286 119.914 -0.328 0.000 2.427 33 V HA 0.720 4.840 4.120 -0.000 0.000 0.286 33 V C -0.444 175.533 176.094 -0.195 0.000 1.034 33 V CA -0.147 62.001 62.300 -0.253 0.000 0.893 33 V CB 1.466 33.126 31.823 -0.271 0.000 0.982 33 V HN 0.793 nan 8.190 nan 0.000 0.452 34 S N 3.477 119.136 115.700 -0.068 0.000 2.619 34 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 34 S C -0.761 173.873 174.600 0.057 0.000 1.150 34 S CA 0.090 58.316 58.200 0.043 0.000 0.978 34 S CB 1.383 64.731 63.200 0.247 0.000 1.041 34 S HN 1.228 nan 8.310 nan 0.000 0.485 35 A N 3.238 126.088 122.820 0.050 0.000 2.572 35 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 35 A C -0.723 176.898 177.584 0.062 0.000 1.072 35 A CA -0.673 51.387 52.037 0.038 0.000 0.691 35 A CB 1.863 20.854 19.000 -0.014 0.000 1.291 35 A HN 0.637 nan 8.150 nan 0.000 0.404 36 T N 1.395 115.992 114.554 0.072 0.000 2.876 36 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 36 T C -0.587 174.145 174.700 0.054 0.000 1.014 36 T CA -0.628 61.538 62.100 0.109 0.000 0.986 36 T CB 1.186 70.127 68.868 0.121 0.000 1.021 36 T HN 0.703 nan 8.240 nan 0.000 0.458 37 K N 0.671 121.094 120.400 0.037 0.000 3.278 37 K HA -0.122 4.198 4.320 -0.000 0.000 0.270 37 K C -0.029 176.554 176.600 -0.028 0.000 0.955 37 K CA 0.159 56.366 56.287 -0.134 0.000 0.723 37 K CB -1.858 30.488 32.500 -0.258 0.000 1.382 37 K HN 0.524 nan 8.250 nan 0.000 0.461 38 V N -2.671 117.269 119.914 0.043 0.000 3.019 38 V HA 0.718 4.838 4.120 -0.000 0.000 0.317 38 V C -0.052 176.167 176.094 0.207 0.000 1.094 38 V CA -0.962 61.409 62.300 0.117 0.000 1.000 38 V CB 2.468 34.381 31.823 0.149 0.000 1.060 38 V HN 0.305 nan 8.190 nan 0.000 0.443 39 K N 1.065 121.606 120.400 0.236 0.000 2.464 39 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 39 K C -0.170 176.430 176.600 -0.000 0.000 0.933 39 K CA -0.237 56.157 56.287 0.179 0.000 0.801 39 K CB 2.270 34.811 32.500 0.069 0.000 1.271 39 K HN 1.196 nan 8.250 nan 0.000 0.430 40 S N 1.379 116.900 115.700 -0.297 0.000 2.562 40 S HA 0.092 4.562 4.470 -0.000 0.000 0.281 40 S C 0.848 175.253 174.600 -0.324 0.000 1.333 40 S CA -0.194 57.565 58.200 -0.735 0.000 1.052 40 S CB 1.050 63.794 63.200 -0.759 0.000 0.884 40 S HN 0.565 nan 8.310 nan 0.000 0.506 41 V N -1.855 117.883 119.914 -0.293 0.000 3.477 41 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 41 V C 0.029 176.046 176.094 -0.129 0.000 1.433 41 V CA 0.324 62.535 62.300 -0.148 0.000 1.052 41 V CB -0.548 31.224 31.823 -0.085 0.000 0.895 41 V HN 0.873 nan 8.190 nan 0.000 0.438 42 D N -0.994 119.300 120.400 -0.177 0.000 2.792 42 D HA 0.591 5.231 4.640 -0.000 0.000 0.335 42 D C -1.443 174.760 176.300 -0.161 0.000 1.353 42 D CA 0.367 54.290 54.000 -0.128 0.000 0.839 42 D CB 1.889 42.645 40.800 -0.072 0.000 1.396 42 D HN 0.186 nan 8.370 nan 0.000 0.479 43 S N -0.016 115.611 115.700 -0.122 0.000 2.535 43 S HA 0.417 4.887 4.470 -0.000 0.000 0.272 43 S C -0.820 173.718 174.600 -0.103 0.000 1.149 43 S CA -0.595 57.523 58.200 -0.136 0.000 0.888 43 S CB 0.687 63.808 63.200 -0.132 0.000 1.110 43 S HN 0.421 nan 8.310 nan 0.000 0.463 44 F N 3.536 123.299 119.950 -0.312 0.000 2.298 44 F HA 0.559 5.086 4.527 -0.000 0.000 0.282 44 F C -0.064 175.397 175.800 -0.564 0.000 1.045 44 F CA 0.146 57.904 58.000 -0.403 0.000 1.280 44 F CB 0.271 39.029 39.000 -0.403 0.000 1.114 44 F HN 0.585 nan 8.300 nan 0.000 0.546 45 F N 0.400 120.072 119.950 -0.463 0.000 2.575 45 F HA 0.315 4.842 4.527 -0.000 0.000 0.330 45 F C 1.238 176.608 175.800 -0.718 0.000 1.056 45 F CA -1.076 56.425 58.000 -0.831 0.000 0.964 45 F CB 1.442 39.554 39.000 -1.481 0.000 1.258 45 F HN -0.381 nan 8.300 nan 0.000 0.484 46 K N 0.699 120.878 120.400 -0.368 0.000 2.160 46 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 46 K C 1.141 177.728 176.600 -0.022 0.000 1.047 46 K CA 2.126 58.335 56.287 -0.129 0.000 0.930 46 K CB -0.131 32.388 32.500 0.031 0.000 0.720 46 K HN 0.738 nan 8.250 nan 0.000 0.450 47 W N 1.765 123.140 121.300 0.126 0.000 3.353 47 W HA 0.164 4.824 4.660 -0.000 0.000 0.304 47 W C -0.492 176.099 176.519 0.120 0.000 1.273 47 W CA -0.598 56.812 57.345 0.108 0.000 1.773 47 W CB -0.407 29.108 29.460 0.092 0.000 1.095 47 W HN -0.081 nan 8.180 nan 0.000 0.676 48 D N 0.317 120.676 120.400 -0.068 0.000 2.477 48 D HA 0.658 5.298 4.640 -0.000 0.000 0.234 48 D C -1.089 175.178 176.300 -0.054 0.000 1.048 48 D CA -0.745 53.251 54.000 -0.007 0.000 0.959 48 D CB 1.596 42.363 40.800 -0.054 0.000 1.408 48 D HN 0.046 nan 8.370 nan 0.000 0.496 49 L N 0.097 121.289 121.223 -0.051 0.000 2.422 49 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 49 L C -0.761 175.994 176.870 -0.192 0.000 0.984 49 L CA -1.041 53.724 54.840 -0.126 0.000 0.819 49 L CB 2.064 44.095 42.059 -0.047 0.000 1.330 49 L HN 0.412 nan 8.230 nan 0.000 0.410 50 I N 1.671 122.041 120.570 -0.333 0.000 2.441 50 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 50 I C -1.162 174.741 176.117 -0.357 0.000 0.994 50 I CA -0.538 60.580 61.300 -0.303 0.000 1.144 50 I CB 1.692 39.508 38.000 -0.306 0.000 1.314 50 I HN 0.378 nan 8.210 nan 0.000 0.445 51 Y N 3.350 123.590 120.300 -0.100 0.000 2.570 51 Y HA 0.382 4.931 4.550 -0.001 0.000 0.345 51 Y C 0.058 175.957 175.900 -0.002 0.000 1.014 51 Y CA -1.123 56.953 58.100 -0.041 0.000 1.063 51 Y CB 1.336 39.773 38.460 -0.038 0.000 1.272 51 Y HN 0.393 nan 8.280 nan 0.000 0.477 52 N N 2.927 121.731 118.700 0.173 0.000 2.469 52 N HA 0.394 5.134 4.740 -0.000 0.000 0.239 52 N C -1.264 174.331 175.510 0.141 0.000 1.053 52 N CA 0.153 53.281 53.050 0.129 0.000 0.937 52 N CB 0.352 38.888 38.487 0.081 0.000 1.163 52 N HN 0.527 nan 8.380 nan 0.000 0.509 53 I N 0.979 121.645 120.570 0.161 0.000 2.499 53 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 53 I C -0.091 176.131 176.117 0.176 0.000 1.048 53 I CA -0.516 60.876 61.300 0.152 0.000 1.062 53 I CB 1.865 39.958 38.000 0.154 0.000 1.238 53 I HN 0.113 nan 8.210 nan 0.000 0.426 54 S N 3.132 118.856 115.700 0.040 0.000 2.578 54 S HA 0.178 4.648 4.470 -0.000 0.000 0.283 54 S C -0.354 174.034 174.600 -0.353 0.000 1.195 54 S CA -0.495 57.632 58.200 -0.121 0.000 1.050 54 S CB 1.326 64.472 63.200 -0.091 0.000 1.012 54 S HN 0.566 nan 8.310 nan 0.000 0.511 55 D N 1.700 121.637 120.400 -0.771 0.000 2.367 55 D HA 0.080 4.719 4.640 -0.000 0.000 0.255 55 D C 0.846 176.934 176.300 -0.354 0.000 1.300 55 D CA 0.202 53.688 54.000 -0.858 0.000 0.959 55 D CB 0.293 40.532 40.800 -0.934 0.000 1.064 55 D HN 0.397 nan 8.370 nan 0.000 0.509 56 K N 2.674 122.937 120.400 -0.229 0.000 2.097 56 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 56 K C 1.628 178.161 176.600 -0.112 0.000 1.049 56 K CA 0.983 57.193 56.287 -0.128 0.000 0.933 56 K CB 0.306 32.759 32.500 -0.079 0.000 0.717 56 K HN 0.353 nan 8.250 nan 0.000 0.442 57 K N 1.000 121.324 120.400 -0.128 0.000 1.984 57 K HA -0.071 4.248 4.320 -0.000 0.000 0.219 57 K C 1.669 178.223 176.600 -0.076 0.000 1.033 57 K CA 1.347 57.582 56.287 -0.087 0.000 0.983 57 K CB -0.197 32.254 32.500 -0.081 0.000 0.762 57 K HN 0.153 nan 8.250 nan 0.000 0.445 58 L N -1.047 120.128 121.223 -0.080 0.000 3.154 58 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 58 L C -0.987 175.831 176.870 -0.087 0.000 1.300 58 L CA -0.774 54.028 54.840 -0.063 0.000 1.028 58 L CB 0.438 42.480 42.059 -0.029 0.000 1.412 58 L HN 0.096 nan 8.230 nan 0.000 0.564 59 K N 0.904 121.219 120.400 -0.141 0.000 3.730 59 K HA -0.259 4.061 4.320 -0.000 0.000 0.276 59 K C -0.052 176.470 176.600 -0.129 0.000 0.904 59 K CA 0.811 57.002 56.287 -0.161 0.000 0.741 59 K CB -2.338 30.102 32.500 -0.100 0.000 1.542 59 K HN 0.792 nan 8.250 nan 0.000 0.446 60 N N -0.500 118.110 118.700 -0.150 0.000 2.254 60 N HA 0.021 4.761 4.740 -0.000 0.000 0.190 60 N C -0.289 175.331 175.510 0.183 0.000 1.107 60 N CA 0.041 53.101 53.050 0.018 0.000 0.869 60 N CB 0.328 38.884 38.487 0.115 0.000 0.983 60 N HN 0.555 nan 8.380 nan 0.000 0.487 61 Y N -2.111 118.228 120.300 0.065 0.000 2.638 61 Y HA 0.277 4.827 4.550 0.001 0.000 0.334 61 Y C -1.560 174.359 175.900 0.032 0.000 1.182 61 Y CA -1.454 56.685 58.100 0.065 0.000 1.102 61 Y CB 0.478 38.999 38.460 0.102 0.000 1.343 61 Y HN -0.126 nan 8.280 nan 0.000 0.463 62 D N -0.899 119.638 120.400 0.229 0.000 2.525 62 D HA 0.254 4.894 4.640 -0.000 0.000 0.231 62 D C -0.712 175.716 176.300 0.214 0.000 1.216 62 D CA -0.205 53.886 54.000 0.151 0.000 0.813 62 D CB 0.670 41.504 40.800 0.057 0.000 1.108 62 D HN 0.435 nan 8.370 nan 0.000 0.524 63 K N 0.527 121.092 120.400 0.274 0.000 2.443 63 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 63 K C -1.600 175.123 176.600 0.205 0.000 0.933 63 K CA -0.940 55.491 56.287 0.240 0.000 0.792 63 K CB 3.300 35.967 32.500 0.279 0.000 1.185 63 K HN -0.150 nan 8.250 nan 0.000 0.425 64 V N 3.076 123.040 119.914 0.082 0.000 2.531 64 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 64 V C -0.482 175.488 176.094 -0.208 0.000 1.034 64 V CA -0.894 61.345 62.300 -0.102 0.000 0.865 64 V CB 1.718 33.449 31.823 -0.154 0.000 0.995 64 V HN 0.631 nan 8.190 nan 0.000 0.424 65 K N 2.410 122.545 120.400 -0.441 0.000 2.185 65 K HA 0.629 4.949 4.320 -0.000 0.000 0.269 65 K C -0.674 175.723 176.600 -0.338 0.000 0.987 65 K CA -0.223 55.704 56.287 -0.600 0.000 0.865 65 K CB 1.677 33.474 32.500 -1.172 0.000 1.090 65 K HN 0.740 nan 8.250 nan 0.000 0.450 66 T N 2.936 117.381 114.554 -0.181 0.000 2.812 66 T HA 0.267 4.617 4.350 -0.000 0.000 0.282 66 T C -1.137 173.543 174.700 -0.034 0.000 0.990 66 T CA -0.612 61.417 62.100 -0.119 0.000 0.960 66 T CB 0.964 69.807 68.868 -0.043 0.000 0.948 66 T HN 0.651 nan 8.240 nan 0.000 0.438 67 E N 3.597 123.780 120.200 -0.029 0.000 2.231 67 E HA 0.559 4.908 4.350 -0.000 0.000 0.277 67 E C -0.563 176.240 176.600 0.339 0.000 0.999 67 E CA -0.606 55.930 56.400 0.226 0.000 0.827 67 E CB 1.547 31.438 29.700 0.318 0.000 1.101 67 E HN 0.525 nan 8.360 nan 0.000 0.393 68 L N 2.455 123.906 121.223 0.380 0.000 2.286 68 L HA 0.265 4.604 4.340 -0.000 0.000 0.265 68 L C 0.924 177.937 176.870 0.238 0.000 1.012 68 L CA -0.705 54.303 54.840 0.280 0.000 0.818 68 L CB 0.815 43.019 42.059 0.242 0.000 1.337 68 L HN 0.506 nan 8.230 nan 0.000 0.438 69 L N 1.333 122.631 121.223 0.124 0.000 2.191 69 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 69 L C 0.266 177.133 176.870 -0.005 0.000 1.103 69 L CA 1.609 56.459 54.840 0.016 0.000 0.769 69 L CB -0.573 41.482 42.059 -0.007 0.000 0.908 69 L HN 0.965 nan 8.230 nan 0.000 0.438 70 N N -4.009 114.754 118.700 0.104 0.000 3.116 70 N HA 0.053 4.793 4.740 -0.000 0.000 0.244 70 N C 0.195 175.840 175.510 0.225 0.000 1.485 70 N CA -0.155 52.970 53.050 0.126 0.000 0.884 70 N CB 0.125 38.643 38.487 0.052 0.000 1.415 70 N HN -0.009 nan 8.380 nan 0.000 0.524 71 E N -0.682 119.649 120.200 0.219 0.000 2.150 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 71 E C 0.085 176.760 176.600 0.125 0.000 0.985 71 E CA 1.368 57.884 56.400 0.194 0.000 0.814 71 E CB -0.115 29.685 29.700 0.167 0.000 0.752 71 E HN 0.540 nan 8.360 nan 0.000 0.466 72 D N 0.659 121.114 120.400 0.093 0.000 2.117 72 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 72 D C 1.954 178.297 176.300 0.070 0.000 0.987 72 D CA 0.610 54.645 54.000 0.059 0.000 0.829 72 D CB -0.170 40.652 40.800 0.036 0.000 0.961 72 D HN 0.212 nan 8.370 nan 0.000 0.460 73 L N 1.000 122.290 121.223 0.112 0.000 2.046 73 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 73 L C 2.203 179.216 176.870 0.237 0.000 1.077 73 L CA 1.499 56.442 54.840 0.171 0.000 0.747 73 L CB -0.918 41.255 42.059 0.189 0.000 0.896 73 L HN -0.051 nan 8.230 nan 0.000 0.432 74 A N -1.113 121.830 122.820 0.204 0.000 1.930 74 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 74 A C 2.323 179.988 177.584 0.135 0.000 1.175 74 A CA 1.575 53.727 52.037 0.192 0.000 0.627 74 A CB -0.401 18.691 19.000 0.154 0.000 0.815 74 A HN 0.427 nan 8.150 nan 0.000 0.443 75 K N -0.191 120.261 120.400 0.087 0.000 2.097 75 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 75 K C 2.161 178.766 176.600 0.009 0.000 1.049 75 K CA 1.558 57.868 56.287 0.040 0.000 0.933 75 K CB -0.122 32.393 32.500 0.025 0.000 0.717 75 K HN 0.532 nan 8.250 nan 0.000 0.442 76 K N 0.198 120.585 120.400 -0.022 0.000 2.057 76 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 76 K C 1.224 177.675 176.600 -0.249 0.000 1.049 76 K CA 1.576 57.756 56.287 -0.179 0.000 0.931 76 K CB 0.009 32.324 32.500 -0.309 0.000 0.714 76 K HN 0.196 nan 8.250 nan 0.000 0.440 77 Y N 0.195 120.527 120.300 0.054 0.000 2.449 77 Y HA 0.134 4.684 4.550 -0.000 0.000 0.254 77 Y C 1.983 177.923 175.900 0.066 0.000 1.140 77 Y CA -0.000 58.144 58.100 0.074 0.000 1.272 77 Y CB 0.329 38.855 38.460 0.109 0.000 1.114 77 Y HN 0.022 nan 8.280 nan 0.000 0.525 78 K N 0.796 121.285 120.400 0.150 0.000 2.059 78 K HA -0.221 4.098 4.320 -0.000 0.000 0.212 78 K C 0.423 177.044 176.600 0.035 0.000 1.050 78 K CA 2.303 58.625 56.287 0.058 0.000 0.927 78 K CB -0.084 32.426 32.500 0.017 0.000 0.714 78 K HN 0.221 nan 8.250 nan 0.000 0.447 79 D N 0.603 121.026 120.400 0.038 0.000 2.368 79 D HA 0.042 4.681 4.640 -0.000 0.000 0.218 79 D C -0.271 176.060 176.300 0.052 0.000 1.112 79 D CA 0.225 54.241 54.000 0.027 0.000 0.834 79 D CB 0.368 41.172 40.800 0.008 0.000 0.953 79 D HN 0.248 nan 8.370 nan 0.000 0.505 80 E N 0.655 120.914 120.200 0.099 0.000 2.283 80 E HA 0.262 4.612 4.350 -0.000 0.000 0.271 80 E C 0.017 176.708 176.600 0.150 0.000 1.031 80 E CA -0.671 55.801 56.400 0.121 0.000 0.868 80 E CB 2.645 32.444 29.700 0.165 0.000 1.094 80 E HN -0.179 nan 8.360 nan 0.000 0.401 81 V N 2.810 122.798 119.914 0.123 0.000 2.432 81 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 81 V C 0.512 176.706 176.094 0.167 0.000 1.046 81 V CA -0.297 62.066 62.300 0.104 0.000 0.945 81 V CB 0.744 32.581 31.823 0.023 0.000 0.992 81 V HN 0.477 nan 8.190 nan 0.000 0.471 82 V N 1.891 121.910 119.914 0.176 0.000 3.156 82 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 82 V C -1.059 175.109 176.094 0.123 0.000 1.208 82 V CA -0.916 61.490 62.300 0.176 0.000 1.063 82 V CB 2.668 34.577 31.823 0.143 0.000 1.098 82 V HN 0.624 nan 8.190 nan 0.000 0.452 83 D N 0.219 120.674 120.400 0.093 0.000 2.342 83 D HA 0.738 5.378 4.640 -0.000 0.000 0.243 83 D C -1.118 175.154 176.300 -0.047 0.000 1.019 83 D CA -0.108 53.937 54.000 0.075 0.000 0.864 83 D CB 2.317 43.213 40.800 0.160 0.000 1.315 83 D HN 0.566 nan 8.370 nan 0.000 0.468 84 V N 2.068 121.946 119.914 -0.059 0.000 2.588 84 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 84 V C -1.287 174.824 176.094 0.029 0.000 1.042 84 V CA -0.776 61.453 62.300 -0.118 0.000 0.877 84 V CB 1.916 33.557 31.823 -0.304 0.000 0.996 84 V HN 0.517 nan 8.190 nan 0.000 0.425 85 Y N 2.519 122.766 120.300 -0.089 0.000 2.358 85 Y HA 0.740 5.290 4.550 -0.000 0.000 0.324 85 Y C 0.039 175.903 175.900 -0.061 0.000 1.123 85 Y CA 0.099 58.179 58.100 -0.033 0.000 1.067 85 Y CB 2.084 40.521 38.460 -0.038 0.000 1.230 85 Y HN 0.897 nan 8.280 nan 0.000 0.429 86 G N 1.652 110.354 108.800 -0.163 0.000 2.506 86 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 86 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 86 G C -1.846 173.001 174.900 -0.088 0.000 1.425 86 G CA -0.872 44.190 45.100 -0.063 0.000 0.788 86 G HN 0.526 nan 8.290 nan 0.000 0.490 87 S N -0.683 115.028 115.700 0.018 0.000 2.438 87 S HA 0.498 4.968 4.470 -0.000 0.000 0.293 87 S C 0.462 175.114 174.600 0.086 0.000 1.141 87 S CA -0.585 57.654 58.200 0.065 0.000 1.080 87 S CB -0.401 62.852 63.200 0.089 0.000 0.978 87 S HN 0.811 nan 8.310 nan 0.000 0.479 88 N N 3.042 121.720 118.700 -0.038 0.000 2.482 88 N HA 0.677 5.417 4.740 -0.000 0.000 0.279 88 N C -0.857 174.741 175.510 0.146 0.000 1.182 88 N CA -0.865 52.128 53.050 -0.096 0.000 0.969 88 N CB 0.713 38.917 38.487 -0.471 0.000 1.201 88 N HN 0.616 nan 8.380 nan 0.000 0.523 89 Y N -3.381 116.814 120.300 -0.175 0.000 2.609 89 Y HA 0.496 5.046 4.550 0.000 0.000 0.342 89 Y C -0.802 174.889 175.900 -0.348 0.000 1.058 89 Y CA -1.160 56.899 58.100 -0.067 0.000 1.055 89 Y CB 0.980 39.462 38.460 0.036 0.000 1.292 89 Y HN 0.580 nan 8.280 nan 0.000 0.476 90 Y N -0.095 120.291 120.300 0.144 0.000 2.652 90 Y HA 0.318 4.868 4.550 -0.000 0.000 0.275 90 Y C 0.372 176.262 175.900 -0.018 0.000 1.133 90 Y CA -0.243 57.843 58.100 -0.023 0.000 1.246 90 Y CB 0.627 39.104 38.460 0.028 0.000 1.334 90 Y HN 0.351 nan 8.280 nan 0.000 0.493 91 V N 2.870 122.931 119.914 0.246 0.000 2.485 91 V HA -0.059 4.061 4.120 -0.000 0.000 0.287 91 V C 0.260 176.405 176.094 0.084 0.000 1.022 91 V CA 0.600 62.970 62.300 0.117 0.000 1.067 91 V CB -0.462 31.417 31.823 0.094 0.000 0.967 91 V HN 0.656 nan 8.190 nan 0.000 0.479 92 N N 1.233 119.843 118.700 -0.150 0.000 2.776 92 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 92 N C 0.158 175.335 175.510 -0.556 0.000 1.112 92 N CA 0.591 53.405 53.050 -0.394 0.000 0.733 92 N CB -0.878 37.628 38.487 0.032 0.000 1.097 92 N HN 0.749 nan 8.380 nan 0.000 0.558 93 c N 1.778 120.033 118.600 -0.575 0.000 2.281 93 c HA 0.526 5.096 4.570 -0.000 0.000 0.336 93 c C -0.552 173.181 174.090 -0.594 0.000 1.217 93 c CA -0.311 55.737 56.329 -0.470 0.000 1.730 93 c CB -1.180 41.033 42.510 -0.494 0.000 2.338 93 c HN 0.252 nan 8.230 nan 0.000 0.521 94 Y N 6.225 126.512 120.300 -0.021 0.000 2.442 94 Y HA 0.796 5.346 4.550 -0.000 0.000 0.344 94 Y C -0.088 175.651 175.900 -0.268 0.000 0.976 94 Y CA -0.993 57.015 58.100 -0.154 0.000 1.040 94 Y CB 1.291 39.702 38.460 -0.082 0.000 1.228 94 Y HN 0.785 nan 8.280 nan 0.000 0.451 95 F N -0.877 118.808 119.950 -0.442 0.000 2.866 95 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 95 F C -1.510 174.010 175.800 -0.467 0.000 1.139 95 F CA -1.244 56.169 58.000 -0.979 0.000 0.920 95 F CB 0.414 38.890 39.000 -0.873 0.000 1.288 95 F HN 0.384 nan 8.300 nan 0.000 0.449 96 S N 1.099 116.720 115.700 -0.131 0.000 2.600 96 S HA 0.995 5.465 4.470 -0.000 0.000 0.300 96 S C -0.751 173.976 174.600 0.212 0.000 1.087 96 S CA 0.058 58.268 58.200 0.015 0.000 0.965 96 S CB 1.801 65.046 63.200 0.076 0.000 1.089 96 S HN 1.827 nan 8.310 nan 0.000 0.496 97 S N 0.194 115.968 115.700 0.123 0.000 2.880 97 S HA 0.880 5.350 4.470 -0.000 0.000 0.308 97 S C -1.317 173.319 174.600 0.059 0.000 1.195 97 S CA -1.006 57.271 58.200 0.128 0.000 0.866 97 S CB 1.117 64.421 63.200 0.173 0.000 1.254 97 S HN 1.216 nan 8.310 nan 0.000 0.571 107 G N 0.369 109.196 108.800 0.047 0.000 2.507 107 G HA2 0.624 4.584 3.960 -0.000 0.000 0.271 107 G HA3 0.624 4.584 3.960 -0.000 0.000 0.271 107 G C -0.289 174.688 174.900 0.129 0.000 1.189 107 G CA -0.508 44.643 45.100 0.085 0.000 0.859 107 G HN 0.647 nan 8.290 nan 0.000 0.542 108 K N -0.238 120.209 120.400 0.079 0.000 2.328 108 K HA 0.708 5.027 4.320 -0.000 0.000 0.246 108 K C -0.694 175.913 176.600 0.012 0.000 0.955 108 K CA -0.661 55.639 56.287 0.022 0.000 0.817 108 K CB 2.458 34.742 32.500 -0.361 0.000 1.208 108 K HN 0.491 nan 8.250 nan 0.000 0.432 109 T N 0.064 114.540 114.554 -0.131 0.000 2.868 109 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 109 T C -1.416 172.994 174.700 -0.483 0.000 1.224 109 T CA -0.446 61.330 62.100 -0.541 0.000 1.012 109 T CB 0.835 69.112 68.868 -0.986 0.000 1.221 109 T HN 0.705 nan 8.240 nan 0.000 0.499 110 c N 3.785 121.917 118.600 -0.781 0.000 2.667 110 c HA 0.974 5.544 4.570 -0.000 0.000 0.323 110 c C -0.159 173.540 174.090 -0.652 0.000 1.214 110 c CA -0.719 55.143 56.329 -0.778 0.000 1.721 110 c CB 0.917 42.758 42.510 -1.114 0.000 2.275 110 c HN 1.079 nan 8.230 nan 0.000 0.491 111 M N 0.483 119.843 119.600 -0.400 0.000 3.419 111 M HA 0.664 5.143 4.480 -0.000 0.000 0.287 111 M C -2.299 173.827 176.300 -0.291 0.000 1.333 111 M CA -0.698 54.507 55.300 -0.159 0.000 0.843 111 M CB 1.659 34.185 32.600 -0.123 0.000 1.686 111 M HN 0.579 nan 8.290 nan 0.000 0.491 112 Y N -0.053 120.326 120.300 0.131 0.000 2.499 112 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 112 Y C 0.976 176.918 175.900 0.071 0.000 0.987 112 Y CA 0.400 58.573 58.100 0.121 0.000 1.044 112 Y CB 2.037 40.581 38.460 0.140 0.000 1.245 112 Y HN 1.138 nan 8.280 nan 0.000 0.461 113 G N 1.476 110.396 108.800 0.200 0.000 2.652 113 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.318 113 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.318 113 G C 1.083 175.968 174.900 -0.025 0.000 1.295 113 G CA 0.709 45.851 45.100 0.070 0.000 0.999 113 G HN 2.057 nan 8.290 nan 0.000 0.548 114 G N -2.291 106.472 108.800 -0.061 0.000 2.155 114 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.257 114 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.257 114 G C 0.286 175.102 174.900 -0.141 0.000 0.983 114 G CA 0.878 45.929 45.100 -0.081 0.000 0.676 114 G HN 1.493 nan 8.290 nan 0.000 0.528 115 I N 1.806 122.231 120.570 -0.241 0.000 2.377 115 I HA 0.596 4.765 4.170 -0.000 0.000 0.293 115 I C 0.559 176.442 176.117 -0.389 0.000 0.987 115 I CA -0.327 60.740 61.300 -0.389 0.000 1.185 115 I CB 1.002 38.589 38.000 -0.689 0.000 1.341 115 I HN 0.294 nan 8.210 nan 0.000 0.455 116 T N 2.402 116.841 114.554 -0.192 0.000 2.916 116 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 116 T C -0.405 174.362 174.700 0.111 0.000 1.031 116 T CA -1.029 61.061 62.100 -0.018 0.000 0.993 116 T CB 2.293 71.143 68.868 -0.031 0.000 1.045 116 T HN 0.556 nan 8.240 nan 0.000 0.454 117 K N 1.387 121.931 120.400 0.240 0.000 2.489 117 K HA -0.043 4.276 4.320 -0.000 0.000 0.278 117 K C 0.896 177.596 176.600 0.167 0.000 1.000 117 K CA -0.233 56.191 56.287 0.229 0.000 1.012 117 K CB 0.323 32.929 32.500 0.177 0.000 0.903 117 K HN 0.858 nan 8.250 nan 0.000 0.485 118 H N 2.805 121.942 119.070 0.112 0.000 2.415 118 H HA -0.027 4.528 4.556 -0.000 0.000 0.297 118 H C -0.387 175.023 175.328 0.138 0.000 1.048 118 H CA 0.717 56.850 56.048 0.142 0.000 1.365 118 H CB 0.338 30.177 29.762 0.127 0.000 1.421 118 H HN 0.689 nan 8.280 nan 0.000 0.533 119 E N 0.636 121.013 120.200 0.295 0.000 2.406 119 E HA 0.164 4.514 4.350 -0.000 0.000 0.258 119 E C 0.699 177.333 176.600 0.057 0.000 1.043 119 E CA 0.928 57.448 56.400 0.200 0.000 0.929 119 E CB -0.554 29.236 29.700 0.150 0.000 0.969 119 E HN 0.609 nan 8.360 nan 0.000 0.462 120 G N 4.709 113.520 108.800 0.019 0.000 2.221 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.265 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.265 120 G C 0.566 175.395 174.900 -0.117 0.000 1.041 120 G CA 0.541 45.620 45.100 -0.034 0.000 0.807 120 G HN 0.690 nan 8.290 nan 0.000 0.502 121 N N -0.826 117.761 118.700 -0.189 0.000 2.177 121 N HA 0.074 4.814 4.740 -0.000 0.000 0.218 121 N C 0.144 175.221 175.510 -0.721 0.000 1.182 121 N CA -0.327 52.495 53.050 -0.379 0.000 0.882 121 N CB 0.354 38.636 38.487 -0.342 0.000 1.052 121 N HN 0.542 nan 8.380 nan 0.000 0.519 122 H N -0.746 118.074 119.070 -0.416 0.000 2.676 122 H HA 0.267 4.823 4.556 -0.000 0.000 0.352 122 H C -0.806 174.231 175.328 -0.485 0.000 1.193 122 H CA -0.284 55.489 56.048 -0.459 0.000 1.243 122 H CB 1.153 30.754 29.762 -0.268 0.000 1.751 122 H HN -0.075 nan 8.280 nan 0.000 0.567 123 F N 0.310 120.310 119.950 0.083 0.000 2.399 123 F HA 0.109 4.636 4.527 -0.001 0.000 0.328 123 F C 0.635 176.464 175.800 0.047 0.000 1.084 123 F CA -0.964 57.060 58.000 0.041 0.000 1.053 123 F CB 0.735 39.748 39.000 0.021 0.000 1.209 123 F HN 0.350 nan 8.300 nan 0.000 0.502 124 D N 0.966 121.508 120.400 0.238 0.000 2.472 124 D HA -0.063 4.577 4.640 -0.000 0.000 0.237 124 D C 0.632 177.002 176.300 0.118 0.000 1.141 124 D CA 0.590 54.671 54.000 0.135 0.000 0.875 124 D CB 0.070 40.931 40.800 0.103 0.000 1.192 124 D HN 0.685 nan 8.370 nan 0.000 0.450 125 N N 0.717 119.466 118.700 0.082 0.000 2.693 125 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 125 N C 0.250 175.806 175.510 0.076 0.000 1.119 125 N CA 0.387 53.476 53.050 0.064 0.000 0.717 125 N CB -0.836 37.681 38.487 0.049 0.000 1.071 125 N HN 0.840 nan 8.380 nan 0.000 0.555 126 G N 0.286 109.149 108.800 0.104 0.000 2.363 126 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.286 126 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.286 126 G C -0.548 174.427 174.900 0.125 0.000 0.975 126 G CA 0.410 45.583 45.100 0.121 0.000 1.309 126 G HN 0.602 nan 8.290 nan 0.000 0.491 127 N N -0.188 118.612 118.700 0.167 0.000 2.417 127 N HA 0.582 5.322 4.740 -0.000 0.000 0.300 127 N C 0.455 176.010 175.510 0.075 0.000 1.102 127 N CA -0.549 52.544 53.050 0.071 0.000 0.886 127 N CB 1.582 40.057 38.487 -0.020 0.000 1.203 127 N HN 0.306 nan 8.380 nan 0.000 0.496 128 L N 1.456 122.672 121.223 -0.011 0.000 2.307 128 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 128 L C 0.423 177.186 176.870 -0.179 0.000 1.051 128 L CA -0.750 54.081 54.840 -0.015 0.000 0.804 128 L CB 1.128 43.191 42.059 0.008 0.000 1.197 128 L HN 0.346 nan 8.230 nan 0.000 0.431 129 Q N 3.119 122.811 119.800 -0.179 0.000 2.278 129 Q HA 0.257 4.597 4.340 -0.000 0.000 0.257 129 Q C -0.806 175.127 176.000 -0.112 0.000 0.928 129 Q CA -0.243 55.409 55.803 -0.252 0.000 0.932 129 Q CB 0.971 29.593 28.738 -0.193 0.000 1.221 129 Q HN 0.415 nan 8.270 nan 0.000 0.434 130 N N 2.526 121.153 118.700 -0.122 0.000 2.529 130 N HA 0.340 5.080 4.740 -0.000 0.000 0.278 130 N C -1.254 174.201 175.510 -0.092 0.000 1.146 130 N CA -0.150 52.842 53.050 -0.096 0.000 0.980 130 N CB 1.495 39.924 38.487 -0.097 0.000 1.124 130 N HN 0.359 nan 8.380 nan 0.000 0.458 131 V N 2.792 122.644 119.914 -0.104 0.000 2.483 131 V HA 0.201 4.321 4.120 -0.000 0.000 0.297 131 V C -0.047 175.929 176.094 -0.196 0.000 1.027 131 V CA -0.916 61.315 62.300 -0.116 0.000 0.855 131 V CB 1.853 33.629 31.823 -0.079 0.000 0.995 131 V HN 0.468 nan 8.190 nan 0.000 0.424 132 L N 6.833 127.938 121.223 -0.197 0.000 2.453 132 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 132 L C -0.370 176.276 176.870 -0.374 0.000 1.182 132 L CA 0.826 55.505 54.840 -0.267 0.000 0.858 132 L CB 1.036 42.983 42.059 -0.188 0.000 1.120 132 L HN 0.458 nan 8.230 nan 0.000 0.474 133 V N 6.313 125.883 119.914 -0.574 0.000 2.525 133 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 133 V C -0.143 175.610 176.094 -0.567 0.000 1.034 133 V CA -0.678 61.210 62.300 -0.687 0.000 0.863 133 V CB 1.636 32.744 31.823 -1.193 0.000 0.999 133 V HN 0.732 nan 8.190 nan 0.000 0.423 134 R N 3.002 123.300 120.500 -0.337 0.000 2.387 134 R HA 0.741 5.081 4.340 -0.000 0.000 0.314 134 R C -1.182 174.962 176.300 -0.261 0.000 0.958 134 R CA -0.628 55.308 56.100 -0.274 0.000 0.846 134 R CB 2.340 32.523 30.300 -0.195 0.000 1.147 134 R HN 0.526 nan 8.270 nan 0.000 0.447 135 V N 4.361 124.099 119.914 -0.293 0.000 2.427 135 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 135 V C -0.889 174.929 176.094 -0.459 0.000 1.034 135 V CA -0.637 61.518 62.300 -0.242 0.000 0.893 135 V CB 0.973 32.752 31.823 -0.073 0.000 0.982 135 V HN 0.576 nan 8.190 nan 0.000 0.452 136 Y N 2.148 122.249 120.300 -0.332 0.000 2.364 136 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 136 Y C 0.283 176.069 175.900 -0.190 0.000 0.975 136 Y CA -0.912 57.029 58.100 -0.265 0.000 1.089 136 Y CB 1.754 39.990 38.460 -0.372 0.000 1.192 136 Y HN 0.593 nan 8.280 nan 0.000 0.454 137 E N 3.183 123.397 120.200 0.022 0.000 2.185 137 E HA 0.276 4.625 4.350 -0.000 0.000 0.261 137 E C -0.840 175.809 176.600 0.081 0.000 0.879 137 E CA -0.744 55.688 56.400 0.052 0.000 0.756 137 E CB 0.887 30.637 29.700 0.084 0.000 1.152 137 E HN 0.596 nan 8.360 nan 0.000 0.416 138 N N 3.802 122.556 118.700 0.090 0.000 2.738 138 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 138 N C -0.504 175.058 175.510 0.087 0.000 1.047 138 N CA 1.315 54.414 53.050 0.081 0.000 0.707 138 N CB -0.795 37.733 38.487 0.069 0.000 0.937 138 N HN 0.822 nan 8.380 nan 0.000 0.545 139 K N -2.903 117.569 120.400 0.121 0.000 3.547 139 K HA -0.258 4.062 4.320 -0.000 0.000 0.309 139 K C -0.272 176.457 176.600 0.216 0.000 1.324 139 K CA 1.446 57.822 56.287 0.148 0.000 0.988 139 K CB -0.631 31.918 32.500 0.082 0.000 1.261 139 K HN 0.508 nan 8.250 nan 0.000 0.444 140 R N 1.343 121.947 120.500 0.173 0.000 2.494 140 R HA 0.236 4.576 4.340 -0.000 0.000 0.305 140 R C -0.351 175.919 176.300 -0.049 0.000 0.959 140 R CA -1.042 55.121 56.100 0.106 0.000 0.864 140 R CB 1.107 31.430 30.300 0.038 0.000 1.159 140 R HN -0.002 nan 8.270 nan 0.000 0.446 141 N N 1.622 120.167 118.700 -0.258 0.000 2.440 141 N HA -0.061 4.678 4.740 -0.000 0.000 0.265 141 N C 0.588 175.910 175.510 -0.312 0.000 1.239 141 N CA 0.483 53.133 53.050 -0.668 0.000 0.909 141 N CB 0.947 39.043 38.487 -0.652 0.000 1.066 141 N HN 0.697 nan 8.380 nan 0.000 0.474 142 T N 1.376 115.767 114.554 -0.271 0.000 3.071 142 T HA 0.200 4.550 4.350 -0.000 0.000 0.239 142 T C 1.045 175.686 174.700 -0.097 0.000 0.997 142 T CA 0.258 62.280 62.100 -0.130 0.000 1.134 142 T CB -0.234 68.591 68.868 -0.073 0.000 0.928 142 T HN 0.554 nan 8.240 nan 0.000 0.453 143 I N -1.083 119.430 120.570 -0.095 0.000 2.994 143 I HA 0.833 5.003 4.170 -0.000 0.000 0.306 143 I C -1.778 174.339 176.117 -0.001 0.000 1.195 143 I CA -1.165 60.129 61.300 -0.010 0.000 1.001 143 I CB 2.678 40.720 38.000 0.070 0.000 1.244 143 I HN -0.066 nan 8.210 nan 0.000 0.437 144 S N 3.093 118.825 115.700 0.053 0.000 2.549 144 S HA 0.909 5.379 4.470 -0.000 0.000 0.280 144 S C -0.987 173.697 174.600 0.141 0.000 1.109 144 S CA -0.523 57.683 58.200 0.010 0.000 0.905 144 S CB 1.886 65.026 63.200 -0.099 0.000 1.081 144 S HN 0.769 nan 8.310 nan 0.000 0.477 145 F N -0.450 119.375 119.950 -0.208 0.000 3.052 145 F HA 0.773 5.300 4.527 -0.000 0.000 0.323 145 F C -1.355 174.279 175.800 -0.276 0.000 1.178 145 F CA -1.128 56.702 58.000 -0.283 0.000 0.892 145 F CB 0.746 39.427 39.000 -0.530 0.000 1.416 145 F HN 0.456 nan 8.300 nan 0.000 0.488 146 E N 0.703 120.806 120.200 -0.162 0.000 2.343 146 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 146 E C -1.430 175.101 176.600 -0.114 0.000 0.895 146 E CA -1.373 54.885 56.400 -0.237 0.000 0.767 146 E CB 3.206 32.822 29.700 -0.140 0.000 1.248 146 E HN 0.697 nan 8.360 nan 0.000 0.440 147 V N -1.355 118.477 119.914 -0.138 0.000 3.046 147 V HA 0.576 4.696 4.120 -0.000 0.000 0.316 147 V C -0.755 175.306 176.094 -0.054 0.000 1.104 147 V CA -0.855 61.418 62.300 -0.045 0.000 1.006 147 V CB 1.747 33.558 31.823 -0.020 0.000 1.058 147 V HN 0.638 nan 8.190 nan 0.000 0.440 148 Q N 0.462 120.241 119.800 -0.035 0.000 2.387 148 Q HA 0.753 5.093 4.340 -0.000 0.000 0.273 148 Q C -0.882 175.090 176.000 -0.047 0.000 1.089 148 Q CA -0.560 55.221 55.803 -0.036 0.000 0.824 148 Q CB 2.349 31.076 28.738 -0.019 0.000 1.367 148 Q HN 0.968 nan 8.270 nan 0.000 0.443 149 T N -0.370 114.173 114.554 -0.018 0.000 2.894 149 T HA 0.169 4.519 4.350 -0.000 0.000 0.309 149 T C -0.936 173.819 174.700 0.092 0.000 1.208 149 T CA -0.638 61.450 62.100 -0.020 0.000 1.016 149 T CB 1.065 69.905 68.868 -0.048 0.000 1.192 149 T HN 0.733 nan 8.240 nan 0.000 0.491 150 D N 2.180 122.631 120.400 0.086 0.000 2.342 150 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 150 D C 0.008 176.299 176.300 -0.015 0.000 1.101 150 D CA -0.196 53.917 54.000 0.189 0.000 0.837 150 D CB 0.336 41.268 40.800 0.220 0.000 0.938 150 D HN 0.427 nan 8.370 nan 0.000 0.508 151 K N 0.393 120.724 120.400 -0.115 0.000 2.203 151 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 151 K C 0.664 177.077 176.600 -0.311 0.000 0.944 151 K CA -0.778 55.268 56.287 -0.401 0.000 0.829 151 K CB 2.541 34.856 32.500 -0.308 0.000 1.125 151 K HN -0.276 nan 8.250 nan 0.000 0.430 152 K N 0.325 120.403 120.400 -0.536 0.000 2.076 152 K HA -0.006 4.313 4.320 -0.000 0.000 0.204 152 K C 0.690 177.222 176.600 -0.113 0.000 1.051 152 K CA 0.781 56.872 56.287 -0.326 0.000 0.949 152 K CB 0.226 32.482 32.500 -0.406 0.000 0.726 152 K HN 0.319 nan 8.250 nan 0.000 0.443 153 S N 1.180 116.791 115.700 -0.147 0.000 2.498 153 S HA 0.329 4.799 4.470 -0.000 0.000 0.324 153 S C -1.138 173.414 174.600 -0.079 0.000 1.071 153 S CA -0.671 57.486 58.200 -0.071 0.000 1.113 153 S CB 1.034 64.200 63.200 -0.056 0.000 0.976 153 S HN 0.026 nan 8.310 nan 0.000 0.462 154 V N 5.318 125.206 119.914 -0.043 0.000 2.715 154 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 154 V C 0.274 176.350 176.094 -0.030 0.000 1.054 154 V CA -0.547 61.721 62.300 -0.053 0.000 0.928 154 V CB 2.187 33.980 31.823 -0.049 0.000 1.007 154 V HN 0.991 nan 8.190 nan 0.000 0.437 155 T N 3.439 117.965 114.554 -0.048 0.000 2.918 155 T HA 0.435 4.785 4.350 -0.000 0.000 0.302 155 T C 1.236 175.915 174.700 -0.035 0.000 1.045 155 T CA 0.200 62.272 62.100 -0.047 0.000 1.114 155 T CB 1.393 70.222 68.868 -0.067 0.000 0.965 155 T HN 1.225 nan 8.240 nan 0.000 0.540 156 A N 1.385 124.174 122.820 -0.052 0.000 1.972 156 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 156 A C 2.414 180.013 177.584 0.024 0.000 1.169 156 A CA 1.808 53.764 52.037 -0.136 0.000 0.635 156 A CB -1.043 17.787 19.000 -0.282 0.000 0.810 156 A HN 1.024 nan 8.150 nan 0.000 0.446 157 Q N -0.106 119.629 119.800 -0.109 0.000 2.061 157 Q HA -0.286 4.053 4.340 -0.000 0.000 0.204 157 Q C 2.059 178.004 176.000 -0.091 0.000 0.984 157 Q CA 2.195 57.746 55.803 -0.420 0.000 0.846 157 Q CB -0.281 27.956 28.738 -0.835 0.000 0.902 157 Q HN 0.791 nan 8.270 nan 0.000 0.421 158 E N 0.009 120.192 120.200 -0.028 0.000 2.058 158 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 158 E C 2.112 178.699 176.600 -0.022 0.000 0.997 158 E CA 1.448 57.814 56.400 -0.056 0.000 0.801 158 E CB -0.194 29.312 29.700 -0.323 0.000 0.746 158 E HN 0.500 nan 8.360 nan 0.000 0.450 159 L N 0.828 122.095 121.223 0.074 0.000 2.046 159 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 159 L C 2.581 179.618 176.870 0.278 0.000 1.077 159 L CA 1.385 56.328 54.840 0.171 0.000 0.747 159 L CB -0.569 41.681 42.059 0.319 0.000 0.896 159 L HN 0.265 nan 8.230 nan 0.000 0.432 160 D N 0.764 121.428 120.400 0.439 0.000 2.104 160 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 160 D C 2.178 178.721 176.300 0.405 0.000 0.994 160 D CA 1.502 55.799 54.000 0.496 0.000 0.830 160 D CB -0.051 41.159 40.800 0.683 0.000 0.959 160 D HN 0.262 nan 8.370 nan 0.000 0.452 161 I N 0.119 120.958 120.570 0.447 0.000 2.163 161 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 161 I C 2.490 178.852 176.117 0.409 0.000 1.085 161 I CA 1.212 62.849 61.300 0.562 0.000 1.347 161 I CB -0.190 38.117 38.000 0.511 0.000 1.044 161 I HN -0.004 nan 8.210 nan 0.000 0.408 162 K N 0.724 121.287 120.400 0.272 0.000 2.097 162 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 162 K C 2.264 179.038 176.600 0.291 0.000 1.049 162 K CA 1.401 57.820 56.287 0.219 0.000 0.933 162 K CB -0.248 32.307 32.500 0.092 0.000 0.717 162 K HN 0.326 nan 8.250 nan 0.000 0.442 163 A N 1.693 124.679 122.820 0.276 0.000 1.858 163 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 163 A C 2.042 179.830 177.584 0.341 0.000 1.190 163 A CA 1.366 53.605 52.037 0.337 0.000 0.617 163 A CB -0.379 18.728 19.000 0.179 0.000 0.827 163 A HN 0.196 nan 8.150 nan 0.000 0.443 164 R N -0.752 119.891 120.500 0.237 0.000 2.092 164 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 164 R C 2.157 178.591 176.300 0.223 0.000 1.119 164 R CA 1.388 57.577 56.100 0.148 0.000 0.970 164 R CB -0.489 29.782 30.300 -0.049 0.000 0.864 164 R HN 0.679 nan 8.270 nan 0.000 0.440 165 N N 0.892 119.778 118.700 0.311 0.000 2.069 165 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 165 N C 1.518 177.143 175.510 0.192 0.000 1.031 165 N CA 1.255 54.476 53.050 0.286 0.000 0.852 165 N CB -0.237 38.435 38.487 0.309 0.000 1.018 165 N HN 0.125 nan 8.380 nan 0.000 0.423 166 F N 0.821 120.806 119.950 0.058 0.000 2.102 166 F HA 0.004 4.530 4.527 -0.000 0.000 0.298 166 F C 1.824 177.528 175.800 -0.160 0.000 1.105 166 F CA 1.238 59.180 58.000 -0.097 0.000 1.239 166 F CB -0.246 38.606 39.000 -0.247 0.000 0.991 166 F HN 0.068 nan 8.300 nan 0.000 0.474 167 L N -0.240 120.986 121.223 0.005 0.000 2.275 167 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 167 L C 2.294 179.081 176.870 -0.138 0.000 1.119 167 L CA 0.789 55.565 54.840 -0.106 0.000 0.790 167 L CB -0.543 41.505 42.059 -0.018 0.000 0.919 167 L HN 0.242 nan 8.230 nan 0.000 0.443 168 I N -0.227 120.304 120.570 -0.065 0.000 2.286 168 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 168 I C 2.090 178.176 176.117 -0.051 0.000 1.104 168 I CA 0.949 62.243 61.300 -0.009 0.000 1.397 168 I CB -0.200 37.876 38.000 0.126 0.000 1.072 168 I HN 0.338 nan 8.210 nan 0.000 0.417 169 N N 0.603 119.228 118.700 -0.125 0.000 2.250 169 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 169 N C 1.616 176.979 175.510 -0.245 0.000 1.017 169 N CA 0.916 53.872 53.050 -0.156 0.000 0.866 169 N CB 0.014 38.402 38.487 -0.165 0.000 0.985 169 N HN 0.254 nan 8.380 nan 0.000 0.429 170 K N 0.764 120.912 120.400 -0.420 0.000 2.323 170 K HA 0.161 4.480 4.320 -0.000 0.000 0.197 170 K C 0.830 177.293 176.600 -0.228 0.000 1.043 170 K CA 0.521 56.555 56.287 -0.422 0.000 0.997 170 K CB 0.618 32.635 32.500 -0.806 0.000 0.807 170 K HN 0.149 nan 8.250 nan 0.000 0.497 171 K N 0.414 120.719 120.400 -0.159 0.000 2.553 171 K HA 0.145 4.464 4.320 -0.000 0.000 0.205 171 K C -0.476 176.146 176.600 0.036 0.000 1.168 171 K CA -0.224 56.045 56.287 -0.030 0.000 1.043 171 K CB 0.832 33.342 32.500 0.017 0.000 0.967 171 K HN -0.049 nan 8.250 nan 0.000 0.585 172 N N 1.972 120.667 118.700 -0.009 0.000 2.727 172 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 172 N C 0.925 176.466 175.510 0.052 0.000 1.048 172 N CA 0.441 53.505 53.050 0.024 0.000 0.714 172 N CB -1.160 37.336 38.487 0.014 0.000 0.959 172 N HN 0.203 nan 8.380 nan 0.000 0.544 173 L N -0.429 120.781 121.223 -0.021 0.000 2.034 173 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 173 L C 0.282 176.975 176.870 -0.295 0.000 1.077 173 L CA 2.018 56.735 54.840 -0.205 0.000 0.769 173 L CB -0.183 41.567 42.059 -0.515 0.000 0.890 173 L HN 0.355 nan 8.230 nan 0.000 0.435 174 Y N -0.988 119.371 120.300 0.098 0.000 2.442 174 Y HA 0.557 5.107 4.550 -0.000 0.000 0.344 174 Y C 0.187 176.134 175.900 0.079 0.000 0.976 174 Y CA -1.136 57.007 58.100 0.072 0.000 1.040 174 Y CB 1.359 39.847 38.460 0.047 0.000 1.228 174 Y HN 0.029 nan 8.280 nan 0.000 0.451 175 E N 1.255 121.594 120.200 0.231 0.000 2.316 175 E HA 0.226 4.576 4.350 -0.000 0.000 0.258 175 E C -0.051 176.664 176.600 0.190 0.000 0.952 175 E CA -0.858 55.656 56.400 0.189 0.000 0.818 175 E CB 1.528 31.312 29.700 0.140 0.000 1.260 175 E HN 0.616 nan 8.360 nan 0.000 0.416 176 F N 1.682 121.685 119.950 0.088 0.000 2.095 176 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 176 F C 1.518 177.361 175.800 0.072 0.000 1.104 176 F CA 1.947 59.992 58.000 0.076 0.000 1.232 176 F CB 0.088 39.122 39.000 0.056 0.000 0.987 176 F HN 0.348 nan 8.300 nan 0.000 0.475 177 N N -1.005 117.712 118.700 0.027 0.000 2.278 177 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 177 N C 0.994 176.482 175.510 -0.035 0.000 1.023 177 N CA 1.097 54.102 53.050 -0.075 0.000 0.862 177 N CB 0.160 38.700 38.487 0.089 0.000 1.003 177 N HN 0.308 nan 8.380 nan 0.000 0.431 178 S N -1.396 114.330 115.700 0.043 0.000 3.341 178 S HA 0.506 4.976 4.470 -0.000 0.000 0.326 178 S C -1.520 173.147 174.600 0.111 0.000 1.178 178 S CA -0.505 57.743 58.200 0.079 0.000 1.002 178 S CB 1.024 64.260 63.200 0.059 0.000 1.385 178 S HN 0.080 nan 8.310 nan 0.000 0.710 179 S N 0.678 116.442 115.700 0.106 0.000 2.549 179 S HA 0.631 5.101 4.470 -0.000 0.000 0.280 179 S C -2.355 172.243 174.600 -0.003 0.000 1.109 179 S CA -1.474 56.789 58.200 0.106 0.000 0.905 179 S CB 1.820 65.140 63.200 0.200 0.000 1.081 179 S HN 0.528 nan 8.310 nan 0.000 0.477 180 P HA 0.070 nan 4.420 nan 0.000 0.237 180 P C -0.560 176.431 177.300 -0.515 0.000 1.178 180 P CA 0.606 63.489 63.100 -0.362 0.000 0.766 180 P CB -0.156 31.230 31.700 -0.523 0.000 0.876 181 Y N -0.462 119.840 120.300 0.004 0.000 2.420 181 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 181 Y C 1.848 177.771 175.900 0.039 0.000 1.094 181 Y CA -0.759 57.347 58.100 0.009 0.000 1.126 181 Y CB 1.313 39.763 38.460 -0.018 0.000 1.217 181 Y HN -0.273 nan 8.280 nan 0.000 0.462 182 E N 0.919 121.235 120.200 0.194 0.000 2.075 182 E HA 0.014 4.363 4.350 -0.000 0.000 0.190 182 E C 0.175 176.873 176.600 0.163 0.000 0.969 182 E CA 1.094 57.582 56.400 0.146 0.000 0.815 182 E CB 0.261 30.026 29.700 0.108 0.000 0.776 182 E HN 0.705 nan 8.360 nan 0.000 0.457 183 T N -3.090 111.564 114.554 0.166 0.000 2.883 183 T HA 0.809 5.159 4.350 -0.000 0.000 0.296 183 T C -0.079 174.698 174.700 0.129 0.000 1.117 183 T CA -0.561 61.633 62.100 0.157 0.000 1.006 183 T CB 1.872 70.823 68.868 0.139 0.000 1.191 183 T HN 0.204 nan 8.240 nan 0.000 0.508 184 G N 0.756 109.643 108.800 0.146 0.000 2.716 184 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 184 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 184 G C -1.800 173.222 174.900 0.205 0.000 1.450 184 G CA -0.887 44.255 45.100 0.069 0.000 0.968 184 G HN 1.285 nan 8.290 nan 0.000 0.566 185 Y N 0.310 120.647 120.300 0.061 0.000 2.534 185 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 185 Y C -1.081 174.904 175.900 0.141 0.000 1.031 185 Y CA -1.807 56.376 58.100 0.139 0.000 1.022 185 Y CB 1.871 40.331 38.460 0.001 0.000 1.292 185 Y HN 0.646 nan 8.280 nan 0.000 0.459 186 I N 3.900 124.682 120.570 0.354 0.000 2.378 186 I HA 0.480 4.649 4.170 -0.000 0.000 0.291 186 I C -1.104 175.142 176.117 0.215 0.000 0.992 186 I CA -0.799 60.597 61.300 0.160 0.000 1.154 186 I CB 1.121 39.230 38.000 0.181 0.000 1.315 186 I HN 0.860 nan 8.210 nan 0.000 0.448 187 K N 6.925 127.335 120.400 0.018 0.000 2.221 187 K HA 0.477 4.797 4.320 -0.000 0.000 0.258 187 K C -1.856 174.520 176.600 -0.373 0.000 0.944 187 K CA -0.498 55.793 56.287 0.007 0.000 0.823 187 K CB 1.209 33.792 32.500 0.139 0.000 1.113 187 K HN 0.454 nan 8.250 nan 0.000 0.431 188 F N 4.136 123.802 119.950 -0.472 0.000 2.458 188 F HA 0.442 4.969 4.527 -0.000 0.000 0.336 188 F C -0.306 175.264 175.800 -0.383 0.000 1.114 188 F CA -0.829 56.841 58.000 -0.550 0.000 0.987 188 F CB 1.248 39.593 39.000 -1.091 0.000 1.130 188 F HN 0.292 nan 8.300 nan 0.000 0.458 189 I N 2.805 123.338 120.570 -0.061 0.000 2.382 189 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 189 I C -0.232 175.913 176.117 0.046 0.000 1.007 189 I CA -0.401 60.894 61.300 -0.007 0.000 1.142 189 I CB 1.265 39.249 38.000 -0.026 0.000 1.289 189 I HN 0.544 nan 8.210 nan 0.000 0.453 190 E N 4.287 124.541 120.200 0.089 0.000 2.318 190 E HA 0.148 4.498 4.350 -0.000 0.000 0.265 190 E C 0.656 177.294 176.600 0.063 0.000 1.069 190 E CA -0.403 56.058 56.400 0.101 0.000 0.893 190 E CB 0.789 30.575 29.700 0.143 0.000 1.076 190 E HN 0.571 nan 8.360 nan 0.000 0.414 191 N N 2.012 120.744 118.700 0.053 0.000 2.585 191 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 191 N C 0.470 176.000 175.510 0.033 0.000 1.102 191 N CA 0.754 53.825 53.050 0.035 0.000 0.920 191 N CB -0.149 38.356 38.487 0.031 0.000 0.963 191 N HN 0.436 nan 8.380 nan 0.000 0.447 192 N N -0.952 117.773 118.700 0.042 0.000 2.230 192 N HA 0.121 4.861 4.740 -0.000 0.000 0.202 192 N C 1.101 176.633 175.510 0.037 0.000 1.119 192 N CA 0.548 53.619 53.050 0.036 0.000 0.851 192 N CB -0.004 38.506 38.487 0.038 0.000 0.990 192 N HN 0.293 nan 8.380 nan 0.000 0.497 193 G N 0.532 109.357 108.800 0.041 0.000 2.241 193 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 193 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 193 G C -0.031 174.902 174.900 0.055 0.000 0.998 193 G CA 0.137 45.260 45.100 0.038 0.000 0.621 193 G HN 0.673 nan 8.290 nan 0.000 0.519 194 N N 1.548 120.293 118.700 0.076 0.000 2.497 194 N HA 0.496 5.236 4.740 -0.000 0.000 0.268 194 N C 0.389 175.989 175.510 0.151 0.000 1.171 194 N CA 1.145 54.261 53.050 0.110 0.000 0.948 194 N CB 0.674 39.235 38.487 0.122 0.000 1.069 194 N HN 0.634 nan 8.380 nan 0.000 0.460 195 T N 0.437 115.085 114.554 0.157 0.000 2.907 195 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 195 T C -0.629 174.219 174.700 0.246 0.000 1.043 195 T CA -0.835 61.346 62.100 0.134 0.000 1.003 195 T CB 0.754 69.668 68.868 0.075 0.000 1.084 195 T HN 0.423 nan 8.240 nan 0.000 0.483 196 F N -0.878 119.132 119.950 0.100 0.000 2.693 196 F HA 0.874 5.401 4.527 -0.000 0.000 0.309 196 F C -1.821 174.010 175.800 0.052 0.000 1.129 196 F CA -1.488 56.497 58.000 -0.026 0.000 0.948 196 F CB 1.273 40.171 39.000 -0.170 0.000 1.315 196 F HN 0.947 nan 8.300 nan 0.000 0.447 197 W N 0.502 121.762 121.300 -0.066 0.000 3.075 197 W HA 0.725 5.385 4.660 -0.000 0.000 0.334 197 W C -2.769 173.670 176.519 -0.132 0.000 1.243 197 W CA -1.840 55.424 57.345 -0.136 0.000 1.170 197 W CB 0.937 30.407 29.460 0.017 0.000 1.452 197 W HN 0.762 nan 8.180 nan 0.000 0.572 198 Y N 1.088 121.728 120.300 0.567 0.000 2.425 198 Y HA 0.178 4.728 4.550 -0.000 0.000 0.344 198 Y C 0.288 176.527 175.900 0.566 0.000 0.969 198 Y CA -1.067 57.245 58.100 0.354 0.000 1.052 198 Y CB 1.984 40.622 38.460 0.296 0.000 1.215 198 Y HN 0.241 nan 8.280 nan 0.000 0.451 199 D N 2.923 123.700 120.400 0.628 0.000 2.390 199 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 199 D C 0.192 176.807 176.300 0.525 0.000 1.144 199 D CA 0.249 54.572 54.000 0.539 0.000 0.880 199 D CB 1.232 42.217 40.800 0.307 0.000 1.182 199 D HN 0.656 nan 8.370 nan 0.000 0.451 200 M N 2.392 122.260 119.600 0.447 0.000 2.428 200 M HA 0.105 4.585 4.480 -0.000 0.000 0.239 200 M C 0.185 176.691 176.300 0.343 0.000 1.121 200 M CA 0.153 55.703 55.300 0.418 0.000 1.019 200 M CB 0.357 33.128 32.600 0.285 0.000 1.485 200 M HN 0.182 nan 8.290 nan 0.000 0.484 201 M N 1.626 121.414 119.600 0.312 0.000 2.478 201 M HA 0.465 4.945 4.480 -0.000 0.000 0.327 201 M C -2.358 174.009 176.300 0.111 0.000 1.187 201 M CA -2.589 52.815 55.300 0.173 0.000 1.022 201 M CB 0.858 33.590 32.600 0.221 0.000 1.629 201 M HN -0.213 nan 8.290 nan 0.000 0.461 202 P HA 0.256 nan 4.420 nan 0.000 0.274 202 P C -0.879 176.180 177.300 -0.401 0.000 1.237 202 P CA -0.384 62.438 63.100 -0.463 0.000 0.793 202 P CB 0.452 31.366 31.700 -1.309 0.000 0.977 203 A N 3.712 126.280 122.820 -0.420 0.000 2.448 203 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 203 A C -1.819 175.667 177.584 -0.163 0.000 1.080 203 A CA -1.064 50.592 52.037 -0.636 0.000 0.779 203 A CB -1.419 17.412 19.000 -0.281 0.000 1.026 203 A HN 0.474 nan 8.150 nan 0.000 0.499 204 P HA 0.449 nan 4.420 nan 0.000 0.269 204 P C 0.404 177.784 177.300 0.133 0.000 1.215 204 P CA 1.115 64.269 63.100 0.091 0.000 0.780 204 P CB 0.888 32.628 31.700 0.066 0.000 0.898 205 G N 2.409 111.293 108.800 0.140 0.000 2.316 205 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.349 205 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.349 205 G C -0.446 174.457 174.900 0.005 0.000 1.274 205 G CA 0.123 45.272 45.100 0.082 0.000 1.018 205 G HN 0.523 nan 8.290 nan 0.000 0.486 206 D N -0.445 119.936 120.400 -0.032 0.000 2.369 206 D HA 0.257 4.897 4.640 -0.000 0.000 0.211 206 D C 0.657 176.915 176.300 -0.070 0.000 1.077 206 D CA 0.501 54.410 54.000 -0.152 0.000 0.842 206 D CB 0.345 41.081 40.800 -0.107 0.000 0.947 206 D HN 0.589 nan 8.370 nan 0.000 0.509 207 K N -0.313 120.161 120.400 0.124 0.000 2.385 207 K HA 0.471 4.791 4.320 -0.000 0.000 0.248 207 K C -1.562 175.306 176.600 0.447 0.000 0.955 207 K CA -1.040 55.378 56.287 0.219 0.000 0.816 207 K CB 2.115 34.684 32.500 0.115 0.000 1.250 207 K HN -0.065 nan 8.250 nan 0.000 0.434 208 F N 2.373 122.451 119.950 0.214 0.000 2.427 208 F HA 0.220 4.747 4.527 -0.000 0.000 0.348 208 F C -0.747 175.062 175.800 0.015 0.000 1.125 208 F CA -1.343 56.701 58.000 0.073 0.000 0.989 208 F CB 1.040 40.024 39.000 -0.026 0.000 1.165 208 F HN 0.409 nan 8.300 nan 0.000 0.442 209 D N 5.689 125.801 120.400 -0.479 0.000 2.441 209 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 209 D C 0.803 176.598 176.300 -0.842 0.000 1.156 209 D CA 0.237 53.959 54.000 -0.464 0.000 0.896 209 D CB 1.054 41.719 40.800 -0.224 0.000 1.028 209 D HN 0.781 nan 8.370 nan 0.000 0.509 210 Q N 1.473 120.773 119.800 -0.834 0.000 2.030 210 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 210 Q C 1.874 177.597 176.000 -0.462 0.000 0.986 210 Q CA 1.459 56.854 55.803 -0.681 0.000 0.843 210 Q CB -0.101 28.485 28.738 -0.254 0.000 0.904 210 Q HN 0.441 nan 8.270 nan 0.000 0.420 211 S N 0.598 115.941 115.700 -0.595 0.000 2.359 211 S HA -0.233 4.236 4.470 -0.000 0.000 0.224 211 S C 1.926 176.327 174.600 -0.330 0.000 1.035 211 S CA 1.705 59.454 58.200 -0.753 0.000 1.018 211 S CB -0.082 62.696 63.200 -0.703 0.000 0.876 211 S HN 0.114 nan 8.310 nan 0.000 0.448 212 K N 0.010 120.247 120.400 -0.272 0.000 2.097 212 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 212 K C 1.861 178.318 176.600 -0.238 0.000 1.050 212 K CA 1.531 57.689 56.287 -0.215 0.000 0.938 212 K CB -0.844 31.569 32.500 -0.144 0.000 0.718 212 K HN 0.620 nan 8.250 nan 0.000 0.442 213 Y N 0.468 120.574 120.300 -0.324 0.000 2.163 213 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 213 Y C 1.465 177.193 175.900 -0.286 0.000 1.136 213 Y CA 1.632 59.603 58.100 -0.215 0.000 1.147 213 Y CB -0.089 38.313 38.460 -0.096 0.000 0.987 213 Y HN -0.019 nan 8.280 nan 0.000 0.509 214 L N -0.088 120.967 121.223 -0.280 0.000 2.275 214 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 214 L C 2.576 179.035 176.870 -0.685 0.000 1.119 214 L CA 1.103 55.759 54.840 -0.307 0.000 0.790 214 L CB -0.499 41.674 42.059 0.189 0.000 0.919 214 L HN 0.360 nan 8.230 nan 0.000 0.443 215 M N 0.539 119.501 119.600 -1.063 0.000 2.337 215 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 215 M C 2.352 178.200 176.300 -0.754 0.000 1.067 215 M CA 1.633 56.087 55.300 -1.411 0.000 1.074 215 M CB -0.082 31.977 32.600 -0.901 0.000 1.395 215 M HN 0.400 nan 8.290 nan 0.000 0.431 216 M N -1.648 117.532 119.600 -0.700 0.000 2.435 216 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 216 M C 0.787 176.796 176.300 -0.485 0.000 1.065 216 M CA 1.706 56.648 55.300 -0.597 0.000 1.076 216 M CB -1.061 31.088 32.600 -0.753 0.000 1.403 216 M HN 0.258 nan 8.290 nan 0.000 0.454 217 Y N 1.869 121.951 120.300 -0.363 0.000 2.511 217 Y HA 0.005 4.555 4.550 -0.000 0.000 0.279 217 Y C 2.032 177.882 175.900 -0.084 0.000 1.157 217 Y CA 0.033 58.004 58.100 -0.216 0.000 1.300 217 Y CB -0.394 38.004 38.460 -0.104 0.000 1.052 217 Y HN 0.540 nan 8.280 nan 0.000 0.529 218 N N 0.563 119.287 118.700 0.039 0.000 2.519 218 N HA -0.190 4.549 4.740 -0.000 0.000 0.186 218 N C 0.730 176.280 175.510 0.067 0.000 1.062 218 N CA 1.595 54.715 53.050 0.117 0.000 0.910 218 N CB -0.611 37.943 38.487 0.112 0.000 0.958 218 N HN 0.449 nan 8.380 nan 0.000 0.445 219 D N -0.905 119.503 120.400 0.012 0.000 2.347 219 D HA -0.100 4.540 4.640 -0.000 0.000 0.215 219 D C 0.184 176.490 176.300 0.010 0.000 0.976 219 D CA 0.014 54.010 54.000 -0.007 0.000 0.884 219 D CB -0.921 39.843 40.800 -0.061 0.000 0.915 219 D HN 0.245 nan 8.370 nan 0.000 0.526 220 N N -0.512 118.203 118.700 0.024 0.000 2.735 220 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 220 N C -0.813 174.685 175.510 -0.021 0.000 1.083 220 N CA 0.783 53.836 53.050 0.004 0.000 0.703 220 N CB -1.089 37.406 38.487 0.013 0.000 1.005 220 N HN 0.249 nan 8.380 nan 0.000 0.550 221 K N 0.669 121.033 120.400 -0.060 0.000 2.472 221 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 221 K C -0.157 176.391 176.600 -0.087 0.000 1.028 221 K CA 0.527 56.733 56.287 -0.135 0.000 1.045 221 K CB 0.246 32.552 32.500 -0.324 0.000 0.902 221 K HN 0.294 nan 8.250 nan 0.000 0.478 222 T N 0.938 115.458 114.554 -0.056 0.000 2.918 222 T HA 0.700 5.050 4.350 -0.000 0.000 0.286 222 T C -0.214 174.494 174.700 0.014 0.000 1.026 222 T CA -0.636 61.454 62.100 -0.016 0.000 1.031 222 T CB 1.370 70.239 68.868 0.002 0.000 1.046 222 T HN 0.473 nan 8.240 nan 0.000 0.479 223 V N -1.451 118.491 119.914 0.046 0.000 3.130 223 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 223 V C -1.073 175.061 176.094 0.067 0.000 1.158 223 V CA -1.269 61.085 62.300 0.090 0.000 1.029 223 V CB 1.820 33.746 31.823 0.171 0.000 1.057 223 V HN 0.959 nan 8.190 nan 0.000 0.436 224 D N 1.692 122.135 120.400 0.071 0.000 2.352 224 D HA 0.317 4.956 4.640 -0.000 0.000 0.245 224 D C 1.482 177.827 176.300 0.074 0.000 1.224 224 D CA 0.692 54.728 54.000 0.059 0.000 0.879 224 D CB 1.532 42.364 40.800 0.054 0.000 1.057 224 D HN 0.883 nan 8.370 nan 0.000 0.491 225 S N 3.985 119.733 115.700 0.081 0.000 2.400 225 S HA -0.310 4.159 4.470 -0.000 0.000 0.232 225 S C 1.675 176.319 174.600 0.072 0.000 1.025 225 S CA 1.208 59.461 58.200 0.088 0.000 0.993 225 S CB -0.419 62.851 63.200 0.118 0.000 0.808 225 S HN 0.697 nan 8.310 nan 0.000 0.478 226 K N 1.437 121.892 120.400 0.092 0.000 2.365 226 K HA 0.046 4.365 4.320 -0.000 0.000 0.199 226 K C 1.849 178.461 176.600 0.020 0.000 1.045 226 K CA 1.379 57.692 56.287 0.045 0.000 0.962 226 K CB -0.289 32.251 32.500 0.067 0.000 0.759 226 K HN 0.581 nan 8.250 nan 0.000 0.469 227 S N -0.184 115.536 115.700 0.032 0.000 2.589 227 S HA 0.123 4.592 4.470 -0.000 0.000 0.235 227 S C 0.556 175.169 174.600 0.023 0.000 1.051 227 S CA -0.535 57.678 58.200 0.021 0.000 0.978 227 S CB 0.205 63.422 63.200 0.028 0.000 0.929 227 S HN 0.097 nan 8.310 nan 0.000 0.523 228 V N 2.584 122.524 119.914 0.043 0.000 2.843 228 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 228 V C -0.537 175.559 176.094 0.003 0.000 1.065 228 V CA 0.220 62.554 62.300 0.058 0.000 1.116 228 V CB 0.941 32.842 31.823 0.130 0.000 0.968 228 V HN 0.442 nan 8.190 nan 0.000 0.487 229 K N 5.991 126.376 120.400 -0.025 0.000 2.318 229 K HA 0.649 4.969 4.320 -0.000 0.000 0.249 229 K C -1.284 175.203 176.600 -0.187 0.000 0.942 229 K CA -0.590 55.639 56.287 -0.096 0.000 0.808 229 K CB 2.250 34.704 32.500 -0.077 0.000 1.189 229 K HN 0.564 nan 8.250 nan 0.000 0.428 230 I N 1.847 122.250 120.570 -0.278 0.000 2.509 230 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 230 I C -0.634 175.282 176.117 -0.335 0.000 1.020 230 I CA -0.657 60.373 61.300 -0.450 0.000 1.088 230 I CB 2.070 39.733 38.000 -0.562 0.000 1.267 230 I HN 0.475 nan 8.210 nan 0.000 0.430 231 E N 5.013 125.028 120.200 -0.308 0.000 2.224 231 E HA 0.491 4.841 4.350 -0.000 0.000 0.265 231 E C -1.397 175.049 176.600 -0.256 0.000 0.878 231 E CA -0.712 55.563 56.400 -0.209 0.000 0.759 231 E CB 3.199 32.837 29.700 -0.103 0.000 1.164 231 E HN 0.211 nan 8.360 nan 0.000 0.414 232 V N 3.567 123.313 119.914 -0.280 0.000 2.334 232 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 232 V C -0.969 174.872 176.094 -0.421 0.000 1.016 232 V CA -0.703 61.431 62.300 -0.276 0.000 0.832 232 V CB 0.682 32.399 31.823 -0.177 0.000 0.999 232 V HN 0.651 nan 8.190 nan 0.000 0.439 233 H N 5.232 123.986 119.070 -0.527 0.000 2.597 233 H HA 0.668 5.224 4.556 -0.000 0.000 0.303 233 H C -0.401 174.663 175.328 -0.440 0.000 1.057 233 H CA -0.190 55.518 56.048 -0.566 0.000 1.261 233 H CB 0.911 30.023 29.762 -1.084 0.000 1.397 233 H HN 0.496 nan 8.280 nan 0.000 0.461 234 L N 2.321 123.430 121.223 -0.190 0.000 2.319 234 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 234 L C 0.075 176.952 176.870 0.012 0.000 1.011 234 L CA -0.942 53.797 54.840 -0.168 0.000 0.818 234 L CB 2.192 43.953 42.059 -0.496 0.000 1.316 234 L HN 0.634 nan 8.230 nan 0.000 0.432 235 T N -2.585 112.039 114.554 0.118 0.000 2.909 235 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 235 T C -0.388 174.446 174.700 0.224 0.000 1.073 235 T CA -0.711 61.482 62.100 0.154 0.000 0.999 235 T CB 1.882 70.814 68.868 0.107 0.000 1.098 235 T HN 0.675 nan 8.240 nan 0.000 0.477 236 T N -0.286 114.363 114.554 0.158 0.000 2.943 236 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 236 T C 1.125 175.859 174.700 0.056 0.000 1.015 236 T CA -0.861 61.288 62.100 0.083 0.000 1.042 236 T CB 1.707 70.584 68.868 0.015 0.000 1.055 236 T HN 0.599 nan 8.240 nan 0.000 0.500 237 K N 1.042 121.460 120.400 0.030 0.000 2.113 237 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 237 K C 1.201 177.815 176.600 0.025 0.000 1.047 237 K CA 1.947 58.252 56.287 0.030 0.000 0.928 237 K CB -0.348 32.162 32.500 0.017 0.000 0.716 237 K HN 0.793 nan 8.250 nan 0.000 0.446 238 N N -2.695 116.014 118.700 0.015 0.000 3.189 238 N HA 0.319 5.059 4.740 -0.000 0.000 0.204 238 N C 0.088 175.608 175.510 0.017 0.000 1.231 238 N CA -0.074 52.984 53.050 0.013 0.000 1.130 238 N CB 0.753 39.242 38.487 0.004 0.000 1.393 238 N HN 0.151 nan 8.380 nan 0.000 0.540 239 G N 0.000 108.805 108.800 0.009 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.108 45.100 0.014 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925