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 1sje_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 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N -0.701 115.023 115.700 0.040 0.000 2.718 2 S HA 0.430 4.900 4.470 -0.000 0.000 0.300 2 S C 0.017 174.657 174.600 0.067 0.000 1.117 2 S CA -0.658 57.581 58.200 0.064 0.000 1.002 2 S CB 1.424 64.677 63.200 0.088 0.000 1.092 2 S HN 0.615 nan 8.310 nan 0.000 0.542 3 Q N 1.078 120.932 119.800 0.090 0.000 2.255 3 Q HA 0.217 4.557 4.340 -0.000 0.000 0.280 3 Q C -2.402 173.703 176.000 0.174 0.000 1.068 3 Q CA -1.323 54.538 55.803 0.096 0.000 0.911 3 Q CB -0.182 28.578 28.738 0.036 0.000 1.157 3 Q HN 0.354 nan 8.270 nan 0.000 0.380 4 P HA -0.006 nan 4.420 nan 0.000 0.265 4 P C -1.069 176.339 177.300 0.181 0.000 1.193 4 P CA -0.020 63.152 63.100 0.120 0.000 0.765 4 P CB 0.524 32.270 31.700 0.076 0.000 0.823 5 D N 3.872 124.251 120.400 -0.036 0.000 2.378 5 D HA 0.068 4.707 4.640 -0.000 0.000 0.238 5 D C -1.831 174.154 176.300 -0.526 0.000 1.180 5 D CA -0.750 53.023 54.000 -0.378 0.000 0.895 5 D CB -0.414 40.155 40.800 -0.385 0.000 1.192 5 D HN 0.311 nan 8.370 nan 0.000 0.438 6 P HA 0.130 nan 4.420 nan 0.000 0.278 6 P C -0.611 176.362 177.300 -0.544 0.000 1.238 6 P CA -0.485 62.056 63.100 -0.931 0.000 0.794 6 P CB 0.782 31.456 31.700 -1.709 0.000 0.955 7 M N 3.485 122.902 119.600 -0.304 0.000 2.409 7 M HA 0.268 4.748 4.480 -0.000 0.000 0.329 7 M C -1.493 174.716 176.300 -0.153 0.000 1.180 7 M CA -2.820 52.369 55.300 -0.184 0.000 1.053 7 M CB 0.608 33.146 32.600 -0.103 0.000 1.586 7 M HN 0.129 nan 8.290 nan 0.000 0.461 8 P HA -0.197 nan 4.420 nan 0.000 0.218 8 P C 0.197 177.484 177.300 -0.022 0.000 1.150 8 P CA 1.597 64.669 63.100 -0.047 0.000 0.841 8 P CB 0.228 31.917 31.700 -0.018 0.000 0.784 9 D N -1.593 118.795 120.400 -0.020 0.000 2.269 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 9 D C 1.254 177.565 176.300 0.018 0.000 0.963 9 D CA 0.838 54.844 54.000 0.010 0.000 0.864 9 D CB -0.565 40.241 40.800 0.010 0.000 0.936 9 D HN 0.201 nan 8.370 nan 0.000 0.505 10 D N -0.135 120.253 120.400 -0.019 0.000 2.317 10 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 10 D C 0.394 176.698 176.300 0.006 0.000 0.966 10 D CA 0.380 54.382 54.000 0.004 0.000 0.876 10 D CB 0.205 40.983 40.800 -0.036 0.000 0.927 10 D HN 0.252 nan 8.370 nan 0.000 0.519 11 L N 0.298 121.509 121.223 -0.019 0.000 2.334 11 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 11 L C 0.370 177.312 176.870 0.121 0.000 1.036 11 L CA -0.753 54.092 54.840 0.007 0.000 0.807 11 L CB 1.301 43.363 42.059 0.005 0.000 1.231 11 L HN -0.085 nan 8.230 nan 0.000 0.438 12 H N 1.282 120.443 119.070 0.151 0.000 2.732 12 H HA 0.157 4.713 4.556 -0.000 0.000 0.351 12 H C -0.689 174.714 175.328 0.125 0.000 1.090 12 H CA -0.445 55.685 56.048 0.137 0.000 1.431 12 H CB 0.844 30.693 29.762 0.146 0.000 1.447 12 H HN 0.292 nan 8.280 nan 0.000 0.582 13 K N 0.984 121.530 120.400 0.244 0.000 2.235 13 K HA 0.081 4.401 4.320 -0.000 0.000 0.266 13 K C 0.784 177.490 176.600 0.176 0.000 0.980 13 K CA -0.416 55.978 56.287 0.179 0.000 0.849 13 K CB 1.612 34.194 32.500 0.137 0.000 1.098 13 K HN 0.634 nan 8.250 nan 0.000 0.445 14 S N 0.525 116.327 115.700 0.170 0.000 2.419 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 14 S C 1.712 176.420 174.600 0.181 0.000 1.016 14 S CA 1.450 59.762 58.200 0.186 0.000 0.974 14 S CB -0.416 62.886 63.200 0.169 0.000 0.786 14 S HN 0.585 nan 8.310 nan 0.000 0.492 15 S N 1.892 117.670 115.700 0.129 0.000 2.447 15 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 15 S C 1.429 176.079 174.600 0.084 0.000 1.006 15 S CA 0.828 59.081 58.200 0.090 0.000 0.957 15 S CB -0.547 62.694 63.200 0.069 0.000 0.773 15 S HN 0.740 nan 8.310 nan 0.000 0.507 16 E N -0.129 120.140 120.200 0.115 0.000 2.479 16 E HA 0.222 4.572 4.350 -0.000 0.000 0.193 16 E C -0.535 176.144 176.600 0.131 0.000 1.049 16 E CA -0.284 56.176 56.400 0.099 0.000 0.870 16 E CB 0.147 29.908 29.700 0.101 0.000 0.944 16 E HN 0.634 nan 8.360 nan 0.000 0.492 17 F N 1.841 121.789 119.950 -0.003 0.000 2.411 17 F HA 0.177 4.704 4.527 -0.000 0.000 0.352 17 F C 0.767 176.553 175.800 -0.025 0.000 1.123 17 F CA -0.621 57.366 58.000 -0.022 0.000 1.044 17 F CB 1.266 40.241 39.000 -0.042 0.000 1.135 17 F HN -0.223 nan 8.300 nan 0.000 0.461 18 T N 1.823 115.956 114.554 -0.702 0.000 3.174 18 T HA 0.434 4.784 4.350 -0.000 0.000 0.269 18 T C 0.803 175.032 174.700 -0.785 0.000 1.017 18 T CA 0.044 61.796 62.100 -0.579 0.000 0.899 18 T CB -0.358 68.344 68.868 -0.277 0.000 1.077 18 T HN 0.650 nan 8.240 nan 0.000 0.552 19 G N 0.928 108.746 108.800 -1.636 0.000 2.531 19 G HA2 0.482 4.442 3.960 -0.000 0.000 0.253 19 G HA3 0.482 4.442 3.960 -0.000 0.000 0.253 19 G C -0.667 173.912 174.900 -0.534 0.000 1.439 19 G CA -0.592 43.952 45.100 -0.928 0.000 1.056 19 G HN 0.293 nan 8.290 nan 0.000 0.555 20 T N 1.199 115.687 114.554 -0.110 0.000 2.781 20 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 20 T C 1.217 175.926 174.700 0.016 0.000 1.001 20 T CA -0.318 61.675 62.100 -0.179 0.000 0.950 20 T CB 1.262 69.939 68.868 -0.319 0.000 0.955 20 T HN 0.347 nan 8.240 nan 0.000 0.471 21 M N 3.462 123.083 119.600 0.035 0.000 2.435 21 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 21 M C 2.128 178.347 176.300 -0.135 0.000 1.065 21 M CA 1.239 56.521 55.300 -0.029 0.000 1.076 21 M CB -0.781 31.843 32.600 0.040 0.000 1.403 21 M HN 0.702 nan 8.290 nan 0.000 0.454 22 G N -0.148 108.555 108.800 -0.162 0.000 2.470 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 22 G C 1.362 176.285 174.900 0.039 0.000 1.121 22 G CA 0.813 45.906 45.100 -0.012 0.000 0.766 22 G HN 0.514 nan 8.290 nan 0.000 0.553 23 N N -0.202 118.497 118.700 -0.002 0.000 2.494 23 N HA 0.004 4.744 4.740 -0.000 0.000 0.182 23 N C 1.867 177.445 175.510 0.113 0.000 1.076 23 N CA 0.760 53.882 53.050 0.120 0.000 0.908 23 N CB 0.160 38.781 38.487 0.223 0.000 0.967 23 N HN 0.400 nan 8.380 nan 0.000 0.449 24 M N 0.881 120.300 119.600 -0.301 0.000 2.429 24 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 24 M C 1.891 177.994 176.300 -0.328 0.000 1.120 24 M CA 1.338 56.261 55.300 -0.627 0.000 1.173 24 M CB -0.099 31.718 32.600 -1.304 0.000 1.343 24 M HN -0.182 nan 8.290 nan 0.000 0.464 25 K N -0.894 119.373 120.400 -0.222 0.000 2.074 25 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 25 K C 2.105 178.807 176.600 0.171 0.000 1.048 25 K CA 2.008 58.357 56.287 0.104 0.000 0.926 25 K CB -0.669 31.959 32.500 0.213 0.000 0.713 25 K HN 0.486 nan 8.250 nan 0.000 0.444 26 Y N 1.556 121.859 120.300 0.005 0.000 2.193 26 Y HA -0.223 4.327 4.550 -0.000 0.000 0.285 26 Y C 1.561 177.319 175.900 -0.236 0.000 1.166 26 Y CA 1.713 59.771 58.100 -0.070 0.000 1.181 26 Y CB -0.174 38.244 38.460 -0.070 0.000 0.976 26 Y HN 0.056 nan 8.280 nan 0.000 0.520 27 L N -1.510 119.569 121.223 -0.241 0.000 2.376 27 L HA -0.168 4.172 4.340 -0.000 0.000 0.219 27 L C 1.023 177.681 176.870 -0.354 0.000 1.133 27 L CA 1.145 55.752 54.840 -0.387 0.000 0.816 27 L CB -0.384 41.500 42.059 -0.293 0.000 0.933 27 L HN 0.275 nan 8.230 nan 0.000 0.449 28 Y N -2.734 117.670 120.300 0.174 0.000 2.471 28 Y HA 0.167 4.717 4.550 -0.000 0.000 0.249 28 Y C 0.540 176.602 175.900 0.270 0.000 1.116 28 Y CA -0.868 57.405 58.100 0.288 0.000 1.240 28 Y CB 0.570 39.249 38.460 0.364 0.000 1.251 28 Y HN -0.078 nan 8.280 nan 0.000 0.527 29 D N 1.737 122.323 120.400 0.310 0.000 2.422 29 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 29 D C -0.295 176.143 176.300 0.231 0.000 1.190 29 D CA 0.204 54.360 54.000 0.259 0.000 0.905 29 D CB -0.093 40.835 40.800 0.213 0.000 1.034 29 D HN 0.202 nan 8.370 nan 0.000 0.507 30 D N 2.679 123.248 120.400 0.280 0.000 2.697 30 D HA -0.304 4.336 4.640 -0.000 0.000 0.235 30 D C -1.313 175.106 176.300 0.198 0.000 1.167 30 D CA 1.002 55.164 54.000 0.271 0.000 0.656 30 D CB -1.373 39.539 40.800 0.187 0.000 1.025 30 D HN 0.590 nan 8.370 nan 0.000 0.419 31 H N 0.742 119.880 119.070 0.114 0.000 2.840 31 H HA 0.583 5.139 4.556 -0.000 0.000 0.340 31 H C -1.044 174.308 175.328 0.039 0.000 1.004 31 H CA -0.447 55.553 56.048 -0.079 0.000 1.288 31 H CB 0.564 30.196 29.762 -0.217 0.000 1.607 31 H HN 0.182 nan 8.280 nan 0.000 0.522 32 Y N 1.370 121.390 120.300 -0.466 0.000 2.786 32 Y HA 0.431 4.981 4.550 -0.000 0.000 0.365 32 Y C -2.428 173.199 175.900 -0.455 0.000 1.171 32 Y CA -1.325 56.481 58.100 -0.490 0.000 1.214 32 Y CB -0.102 38.082 38.460 -0.460 0.000 1.411 32 Y HN 0.353 nan 8.280 nan 0.000 0.485 33 V N 2.441 122.180 119.914 -0.291 0.000 2.472 33 V HA 0.750 4.870 4.120 -0.000 0.000 0.290 33 V C -0.449 175.537 176.094 -0.180 0.000 1.037 33 V CA -0.137 62.036 62.300 -0.213 0.000 0.908 33 V CB 1.475 33.150 31.823 -0.247 0.000 0.985 33 V HN 0.816 nan 8.190 nan 0.000 0.454 34 S N 3.314 118.991 115.700 -0.039 0.000 2.619 34 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 34 S C -0.836 173.796 174.600 0.053 0.000 1.150 34 S CA 0.088 58.303 58.200 0.025 0.000 0.978 34 S CB 1.420 64.734 63.200 0.189 0.000 1.041 34 S HN 1.267 nan 8.310 nan 0.000 0.485 35 A N 3.218 126.063 122.820 0.042 0.000 2.520 35 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 35 A C -0.744 176.875 177.584 0.058 0.000 1.051 35 A CA -0.663 51.392 52.037 0.031 0.000 0.690 35 A CB 1.863 20.847 19.000 -0.026 0.000 1.281 35 A HN 0.633 nan 8.150 nan 0.000 0.402 36 T N 1.406 116.001 114.554 0.068 0.000 2.824 36 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 36 T C -0.313 174.389 174.700 0.003 0.000 0.993 36 T CA -0.470 61.693 62.100 0.105 0.000 0.967 36 T CB 1.083 70.029 68.868 0.130 0.000 0.960 36 T HN 0.842 nan 8.240 nan 0.000 0.441 37 K N 1.735 122.098 120.400 -0.062 0.000 4.387 37 K HA -0.107 4.213 4.320 -0.000 0.000 0.290 37 K C -0.500 176.039 176.600 -0.103 0.000 0.936 37 K CA 0.075 56.180 56.287 -0.304 0.000 0.890 37 K CB -1.441 30.735 32.500 -0.540 0.000 1.617 37 K HN 0.557 nan 8.250 nan 0.000 0.437 38 V N -1.400 118.511 119.914 -0.006 0.000 3.130 38 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 38 V C -0.634 175.576 176.094 0.194 0.000 1.158 38 V CA -0.980 61.371 62.300 0.086 0.000 1.029 38 V CB 2.090 33.985 31.823 0.121 0.000 1.057 38 V HN 0.374 nan 8.190 nan 0.000 0.436 39 K N 1.356 121.890 120.400 0.224 0.000 2.422 39 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 39 K C -0.006 176.610 176.600 0.026 0.000 0.933 39 K CA -0.058 56.345 56.287 0.193 0.000 0.798 39 K CB 2.333 34.878 32.500 0.075 0.000 1.238 39 K HN 1.259 nan 8.250 nan 0.000 0.428 40 S N 1.265 116.790 115.700 -0.292 0.000 2.573 40 S HA 0.059 4.529 4.470 -0.000 0.000 0.277 40 S C 0.887 175.289 174.600 -0.329 0.000 1.346 40 S CA -0.071 57.661 58.200 -0.780 0.000 1.034 40 S CB 0.983 63.741 63.200 -0.738 0.000 0.879 40 S HN 0.625 nan 8.310 nan 0.000 0.528 41 V N -2.236 117.502 119.914 -0.294 0.000 3.432 41 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 41 V C -0.013 176.012 176.094 -0.115 0.000 1.464 41 V CA 0.369 62.584 62.300 -0.141 0.000 1.046 41 V CB -0.471 31.305 31.823 -0.079 0.000 0.887 41 V HN 0.900 nan 8.190 nan 0.000 0.441 42 D N -0.799 119.508 120.400 -0.155 0.000 2.792 42 D HA 0.571 5.211 4.640 -0.000 0.000 0.335 42 D C -1.470 174.750 176.300 -0.132 0.000 1.353 42 D CA 0.446 54.385 54.000 -0.102 0.000 0.839 42 D CB 1.773 42.546 40.800 -0.045 0.000 1.396 42 D HN 0.198 nan 8.370 nan 0.000 0.479 43 S N 0.264 115.908 115.700 -0.092 0.000 2.563 43 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 43 S C -0.629 173.925 174.600 -0.076 0.000 1.155 43 S CA -0.626 57.508 58.200 -0.110 0.000 0.928 43 S CB 0.415 63.547 63.200 -0.113 0.000 1.107 43 S HN 0.424 nan 8.310 nan 0.000 0.462 44 F N 4.491 124.266 119.950 -0.292 0.000 2.104 44 F HA 0.494 5.021 4.527 -0.000 0.000 0.288 44 F C 0.150 175.639 175.800 -0.519 0.000 1.107 44 F CA 0.553 58.320 58.000 -0.389 0.000 1.208 44 F CB 0.199 38.947 39.000 -0.419 0.000 1.033 44 F HN 0.592 nan 8.300 nan 0.000 0.478 45 F N 0.842 120.497 119.950 -0.492 0.000 2.523 45 F HA 0.228 4.755 4.527 -0.000 0.000 0.329 45 F C 1.256 176.626 175.800 -0.717 0.000 1.061 45 F CA -1.075 56.409 58.000 -0.860 0.000 0.967 45 F CB 1.366 39.435 39.000 -1.552 0.000 1.218 45 F HN -0.137 nan 8.300 nan 0.000 0.480 46 K N 0.026 120.246 120.400 -0.300 0.000 2.360 46 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 46 K C 0.805 177.414 176.600 0.015 0.000 1.046 46 K CA 1.717 57.946 56.287 -0.097 0.000 0.940 46 K CB -0.334 32.181 32.500 0.026 0.000 0.748 46 K HN 0.827 nan 8.250 nan 0.000 0.465 47 W N 2.188 123.562 121.300 0.123 0.000 3.239 47 W HA 0.275 4.935 4.660 -0.000 0.000 0.348 47 W C -0.837 175.750 176.519 0.114 0.000 1.183 47 W CA -0.567 56.841 57.345 0.105 0.000 1.819 47 W CB -0.093 29.422 29.460 0.092 0.000 1.091 47 W HN 0.080 nan 8.180 nan 0.000 0.629 48 D N 0.334 120.688 120.400 -0.077 0.000 2.477 48 D HA 0.656 5.296 4.640 -0.000 0.000 0.234 48 D C -1.018 175.249 176.300 -0.055 0.000 1.048 48 D CA -0.689 53.305 54.000 -0.010 0.000 0.959 48 D CB 1.685 42.437 40.800 -0.080 0.000 1.408 48 D HN 0.030 nan 8.370 nan 0.000 0.496 49 L N -0.024 121.169 121.223 -0.051 0.000 2.388 49 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 49 L C -0.745 176.002 176.870 -0.205 0.000 0.998 49 L CA -1.116 53.648 54.840 -0.127 0.000 0.817 49 L CB 2.036 44.062 42.059 -0.056 0.000 1.338 49 L HN 0.415 nan 8.230 nan 0.000 0.414 50 I N 1.390 121.758 120.570 -0.337 0.000 2.433 50 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 50 I C -1.176 174.717 176.117 -0.373 0.000 1.001 50 I CA -0.541 60.581 61.300 -0.296 0.000 1.119 50 I CB 1.757 39.607 38.000 -0.250 0.000 1.289 50 I HN 0.375 nan 8.210 nan 0.000 0.438 51 Y N 3.451 123.702 120.300 -0.082 0.000 2.562 51 Y HA 0.381 4.931 4.550 -0.000 0.000 0.343 51 Y C 0.267 176.172 175.900 0.009 0.000 1.025 51 Y CA -1.057 57.026 58.100 -0.028 0.000 1.082 51 Y CB 1.247 39.690 38.460 -0.028 0.000 1.264 51 Y HN 0.390 nan 8.280 nan 0.000 0.478 52 N N 2.686 121.495 118.700 0.181 0.000 2.767 52 N HA 0.342 5.082 4.740 -0.000 0.000 0.238 52 N C -1.338 174.252 175.510 0.134 0.000 1.083 52 N CA 0.135 53.262 53.050 0.127 0.000 0.964 52 N CB 0.068 38.601 38.487 0.078 0.000 1.252 52 N HN 0.506 nan 8.380 nan 0.000 0.512 53 I N 0.820 121.485 120.570 0.158 0.000 2.418 53 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 53 I C 0.195 176.390 176.117 0.130 0.000 1.008 53 I CA -0.479 60.904 61.300 0.139 0.000 1.104 53 I CB 1.659 39.751 38.000 0.154 0.000 1.264 53 I HN 0.041 nan 8.210 nan 0.000 0.438 54 S N 3.284 118.979 115.700 -0.009 0.000 2.616 54 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 54 S C -0.239 174.116 174.600 -0.409 0.000 1.234 54 S CA -0.459 57.627 58.200 -0.190 0.000 1.028 54 S CB 1.171 64.296 63.200 -0.125 0.000 0.988 54 S HN 0.561 nan 8.310 nan 0.000 0.522 55 D N 2.000 121.930 120.400 -0.784 0.000 2.435 55 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 55 D C 1.049 177.155 176.300 -0.322 0.000 1.215 55 D CA -0.308 53.225 54.000 -0.779 0.000 0.947 55 D CB 0.291 40.516 40.800 -0.957 0.000 1.048 55 D HN 0.289 nan 8.370 nan 0.000 0.512 56 K N 3.440 123.721 120.400 -0.198 0.000 2.074 56 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 56 K C 1.410 177.955 176.600 -0.092 0.000 1.048 56 K CA 1.081 57.302 56.287 -0.109 0.000 0.926 56 K CB -0.222 32.242 32.500 -0.060 0.000 0.713 56 K HN 0.392 nan 8.250 nan 0.000 0.444 57 K N 0.716 121.057 120.400 -0.098 0.000 1.983 57 K HA -0.044 4.276 4.320 -0.000 0.000 0.225 57 K C 1.638 178.205 176.600 -0.054 0.000 1.030 57 K CA 1.059 57.308 56.287 -0.064 0.000 1.027 57 K CB -0.131 32.332 32.500 -0.061 0.000 0.757 57 K HN -0.003 nan 8.250 nan 0.000 0.444 58 L N 1.075 122.268 121.223 -0.051 0.000 2.700 58 L HA 0.157 4.497 4.340 -0.000 0.000 0.234 58 L C -0.326 176.507 176.870 -0.061 0.000 1.156 58 L CA 0.365 55.183 54.840 -0.036 0.000 0.946 58 L CB -0.720 41.338 42.059 -0.002 0.000 1.216 58 L HN 0.367 nan 8.230 nan 0.000 0.493 59 K N 0.783 121.113 120.400 -0.118 0.000 3.148 59 K HA -0.247 4.073 4.320 -0.000 0.000 0.267 59 K C 0.454 176.992 176.600 -0.104 0.000 0.996 59 K CA 0.462 56.665 56.287 -0.141 0.000 0.737 59 K CB -2.145 30.304 32.500 -0.086 0.000 1.308 59 K HN 0.534 nan 8.250 nan 0.000 0.470 60 N N -0.500 118.143 118.700 -0.094 0.000 2.336 60 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 60 N C -0.139 175.530 175.510 0.264 0.000 1.113 60 N CA 0.205 53.309 53.050 0.090 0.000 0.858 60 N CB 0.255 38.874 38.487 0.218 0.000 0.970 60 N HN 0.518 nan 8.380 nan 0.000 0.471 61 Y N -2.518 117.826 120.300 0.074 0.000 2.687 61 Y HA 0.251 4.801 4.550 -0.000 0.000 0.338 61 Y C -1.545 174.378 175.900 0.038 0.000 1.189 61 Y CA -1.368 56.776 58.100 0.073 0.000 1.097 61 Y CB 0.487 39.013 38.460 0.110 0.000 1.342 61 Y HN -0.169 nan 8.280 nan 0.000 0.461 62 D N -0.771 119.736 120.400 0.178 0.000 2.516 62 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 62 D C -0.620 175.790 176.300 0.184 0.000 1.246 62 D CA -0.092 53.968 54.000 0.100 0.000 0.808 62 D CB 0.620 41.437 40.800 0.029 0.000 1.147 62 D HN 0.348 nan 8.370 nan 0.000 0.527 63 K N 0.775 121.332 120.400 0.261 0.000 2.443 63 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 63 K C -1.284 175.461 176.600 0.242 0.000 0.933 63 K CA -0.779 55.654 56.287 0.243 0.000 0.792 63 K CB 3.331 35.988 32.500 0.262 0.000 1.185 63 K HN -0.125 nan 8.250 nan 0.000 0.425 64 V N 2.708 122.694 119.914 0.120 0.000 2.531 64 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 64 V C -0.332 175.632 176.094 -0.217 0.000 1.034 64 V CA -0.948 61.310 62.300 -0.070 0.000 0.865 64 V CB 2.097 33.861 31.823 -0.099 0.000 0.995 64 V HN 0.597 nan 8.190 nan 0.000 0.424 65 K N 2.453 122.549 120.400 -0.507 0.000 2.235 65 K HA 0.601 4.921 4.320 -0.000 0.000 0.266 65 K C -0.702 175.668 176.600 -0.382 0.000 0.980 65 K CA -0.195 55.693 56.287 -0.665 0.000 0.849 65 K CB 1.635 33.334 32.500 -1.336 0.000 1.098 65 K HN 0.722 nan 8.250 nan 0.000 0.445 66 T N 3.253 117.686 114.554 -0.201 0.000 2.792 66 T HA 0.260 4.610 4.350 -0.000 0.000 0.280 66 T C -1.093 173.575 174.700 -0.053 0.000 0.990 66 T CA -0.575 61.448 62.100 -0.128 0.000 0.960 66 T CB 0.891 69.740 68.868 -0.031 0.000 0.939 66 T HN 0.646 nan 8.240 nan 0.000 0.439 67 E N 3.632 123.796 120.200 -0.059 0.000 2.216 67 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 67 E C -0.559 176.238 176.600 0.328 0.000 0.997 67 E CA -0.592 55.928 56.400 0.199 0.000 0.817 67 E CB 1.576 31.427 29.700 0.252 0.000 1.096 67 E HN 0.512 nan 8.360 nan 0.000 0.393 68 L N 2.435 123.894 121.223 0.393 0.000 2.286 68 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 68 L C 0.915 177.917 176.870 0.220 0.000 1.012 68 L CA -0.754 54.256 54.840 0.284 0.000 0.818 68 L CB 0.732 42.939 42.059 0.246 0.000 1.337 68 L HN 0.499 nan 8.230 nan 0.000 0.438 69 L N 1.293 122.584 121.223 0.114 0.000 2.191 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 69 L C 0.203 177.062 176.870 -0.018 0.000 1.103 69 L CA 1.576 56.421 54.840 0.007 0.000 0.769 69 L CB -0.674 41.380 42.059 -0.009 0.000 0.908 69 L HN 0.967 nan 8.230 nan 0.000 0.438 70 N N -4.482 114.271 118.700 0.089 0.000 3.227 70 N HA 0.043 4.783 4.740 -0.000 0.000 0.241 70 N C 0.217 175.853 175.510 0.210 0.000 1.480 70 N CA -0.234 52.883 53.050 0.110 0.000 0.886 70 N CB 0.095 38.607 38.487 0.042 0.000 1.406 70 N HN -0.058 nan 8.380 nan 0.000 0.514 71 E N -0.581 119.742 120.200 0.205 0.000 2.058 71 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 71 E C 0.144 176.818 176.600 0.125 0.000 0.997 71 E CA 1.744 58.255 56.400 0.186 0.000 0.801 71 E CB -0.133 29.657 29.700 0.148 0.000 0.746 71 E HN 0.549 nan 8.360 nan 0.000 0.450 72 D N 0.534 120.987 120.400 0.089 0.000 2.133 72 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 72 D C 1.982 178.326 176.300 0.072 0.000 0.997 72 D CA 0.678 54.712 54.000 0.058 0.000 0.840 72 D CB -0.246 40.575 40.800 0.035 0.000 0.947 72 D HN 0.177 nan 8.370 nan 0.000 0.452 73 L N 0.904 122.195 121.223 0.113 0.000 2.046 73 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 73 L C 2.215 179.230 176.870 0.242 0.000 1.077 73 L CA 1.482 56.426 54.840 0.175 0.000 0.747 73 L CB -0.849 41.321 42.059 0.185 0.000 0.896 73 L HN -0.043 nan 8.230 nan 0.000 0.432 74 A N -1.300 121.643 122.820 0.206 0.000 1.929 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 74 A C 2.339 180.006 177.584 0.139 0.000 1.176 74 A CA 1.417 53.572 52.037 0.196 0.000 0.628 74 A CB -0.366 18.733 19.000 0.166 0.000 0.816 74 A HN 0.406 nan 8.150 nan 0.000 0.444 75 K N -0.202 120.253 120.400 0.091 0.000 2.097 75 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 75 K C 2.177 178.781 176.600 0.007 0.000 1.050 75 K CA 1.527 57.839 56.287 0.042 0.000 0.938 75 K CB -0.133 32.383 32.500 0.026 0.000 0.718 75 K HN 0.512 nan 8.250 nan 0.000 0.442 76 K N 0.276 120.658 120.400 -0.030 0.000 2.032 76 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 76 K C 1.359 177.798 176.600 -0.269 0.000 1.048 76 K CA 1.708 57.874 56.287 -0.202 0.000 0.927 76 K CB -0.060 32.231 32.500 -0.348 0.000 0.712 76 K HN 0.183 nan 8.250 nan 0.000 0.441 77 Y N 0.335 120.669 120.300 0.057 0.000 2.462 77 Y HA 0.126 4.676 4.550 -0.000 0.000 0.261 77 Y C 1.977 177.918 175.900 0.068 0.000 1.146 77 Y CA 0.032 58.178 58.100 0.077 0.000 1.283 77 Y CB 0.229 38.756 38.460 0.111 0.000 1.090 77 Y HN 0.055 nan 8.280 nan 0.000 0.526 78 K N 0.853 121.341 120.400 0.146 0.000 2.032 78 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 78 K C 0.147 176.771 176.600 0.041 0.000 1.054 78 K CA 2.252 58.576 56.287 0.061 0.000 0.941 78 K CB -0.155 32.358 32.500 0.021 0.000 0.720 78 K HN 0.198 nan 8.250 nan 0.000 0.449 79 D N 1.126 121.550 120.400 0.039 0.000 2.722 79 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 79 D C -0.532 175.802 176.300 0.055 0.000 1.249 79 D CA 0.230 54.248 54.000 0.031 0.000 0.830 79 D CB 0.398 41.205 40.800 0.011 0.000 1.025 79 D HN 0.292 nan 8.370 nan 0.000 0.486 80 E N 0.193 120.456 120.200 0.107 0.000 2.244 80 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 80 E C -0.377 176.318 176.600 0.158 0.000 0.914 80 E CA -0.956 55.521 56.400 0.128 0.000 0.794 80 E CB 3.152 32.950 29.700 0.163 0.000 1.210 80 E HN -0.158 nan 8.360 nan 0.000 0.414 81 V N 3.080 123.072 119.914 0.129 0.000 2.427 81 V HA 0.149 4.269 4.120 -0.000 0.000 0.268 81 V C 0.454 176.650 176.094 0.170 0.000 1.046 81 V CA -0.119 62.246 62.300 0.109 0.000 0.970 81 V CB 0.438 32.286 31.823 0.042 0.000 1.001 81 V HN 0.453 nan 8.190 nan 0.000 0.476 82 V N 2.041 122.056 119.914 0.168 0.000 3.119 82 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 82 V C -1.013 175.154 176.094 0.121 0.000 1.259 82 V CA -0.947 61.456 62.300 0.171 0.000 1.067 82 V CB 2.641 34.543 31.823 0.131 0.000 1.123 82 V HN 0.607 nan 8.190 nan 0.000 0.463 83 D N 0.008 120.466 120.400 0.098 0.000 2.340 83 D HA 0.755 5.395 4.640 -0.000 0.000 0.240 83 D C -1.107 175.161 176.300 -0.053 0.000 1.001 83 D CA -0.109 53.943 54.000 0.086 0.000 0.888 83 D CB 2.349 43.259 40.800 0.183 0.000 1.310 83 D HN 0.571 nan 8.370 nan 0.000 0.474 84 V N 1.643 121.515 119.914 -0.068 0.000 2.735 84 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 84 V C -1.297 174.808 176.094 0.018 0.000 1.061 84 V CA -0.798 61.426 62.300 -0.128 0.000 0.913 84 V CB 2.162 33.798 31.823 -0.312 0.000 1.005 84 V HN 0.560 nan 8.190 nan 0.000 0.428 85 Y N 2.008 122.244 120.300 -0.106 0.000 2.348 85 Y HA 0.689 5.239 4.550 -0.000 0.000 0.321 85 Y C -0.061 175.785 175.900 -0.091 0.000 1.163 85 Y CA 0.161 58.222 58.100 -0.065 0.000 1.070 85 Y CB 1.938 40.354 38.460 -0.073 0.000 1.250 85 Y HN 0.943 nan 8.280 nan 0.000 0.425 86 G N 1.662 110.379 108.800 -0.139 0.000 2.495 86 G HA2 0.383 4.343 3.960 -0.000 0.000 0.294 86 G HA3 0.383 4.343 3.960 -0.000 0.000 0.294 86 G C -1.862 172.968 174.900 -0.117 0.000 1.397 86 G CA -0.824 44.237 45.100 -0.065 0.000 0.790 86 G HN 0.531 nan 8.290 nan 0.000 0.486 87 S N -0.603 115.075 115.700 -0.037 0.000 2.422 87 S HA 0.499 4.969 4.470 -0.000 0.000 0.298 87 S C 0.423 175.046 174.600 0.038 0.000 1.118 87 S CA -0.609 57.585 58.200 -0.011 0.000 1.083 87 S CB -0.425 62.802 63.200 0.044 0.000 0.971 87 S HN 0.821 nan 8.310 nan 0.000 0.478 88 N N 3.047 121.682 118.700 -0.109 0.000 2.482 88 N HA 0.668 5.408 4.740 -0.000 0.000 0.279 88 N C -0.813 174.778 175.510 0.135 0.000 1.182 88 N CA -0.806 52.169 53.050 -0.125 0.000 0.969 88 N CB 0.637 38.828 38.487 -0.494 0.000 1.201 88 N HN 0.600 nan 8.380 nan 0.000 0.523 89 Y N -3.542 116.658 120.300 -0.166 0.000 2.609 89 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 89 Y C -0.828 174.881 175.900 -0.318 0.000 1.058 89 Y CA -1.184 56.894 58.100 -0.036 0.000 1.055 89 Y CB 0.905 39.404 38.460 0.065 0.000 1.292 89 Y HN 0.573 nan 8.280 nan 0.000 0.476 90 Y N -0.191 120.161 120.300 0.087 0.000 2.652 90 Y HA 0.304 4.854 4.550 -0.000 0.000 0.275 90 Y C 0.464 176.341 175.900 -0.039 0.000 1.133 90 Y CA -0.231 57.829 58.100 -0.067 0.000 1.246 90 Y CB 0.438 38.895 38.460 -0.005 0.000 1.334 90 Y HN 0.355 nan 8.280 nan 0.000 0.493 91 V N 3.347 123.407 119.914 0.243 0.000 2.452 91 V HA -0.110 4.010 4.120 -0.000 0.000 0.286 91 V C 0.110 176.269 176.094 0.108 0.000 0.995 91 V CA 0.791 63.169 62.300 0.129 0.000 1.116 91 V CB -1.127 30.764 31.823 0.113 0.000 0.954 91 V HN 0.669 nan 8.190 nan 0.000 0.473 92 N N 1.463 120.088 118.700 -0.126 0.000 2.780 92 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 92 N C 0.032 175.261 175.510 -0.467 0.000 1.102 92 N CA 0.524 53.359 53.050 -0.358 0.000 0.697 92 N CB -0.948 37.589 38.487 0.084 0.000 1.028 92 N HN 0.749 nan 8.380 nan 0.000 0.554 93 c N 1.767 120.010 118.600 -0.596 0.000 2.265 93 c HA 0.597 5.167 4.570 -0.000 0.000 0.332 93 c C -0.518 173.234 174.090 -0.562 0.000 1.248 93 c CA -0.331 55.720 56.329 -0.463 0.000 1.727 93 c CB -0.948 41.265 42.510 -0.496 0.000 2.348 93 c HN 0.286 nan 8.230 nan 0.000 0.519 94 Y N 5.704 126.018 120.300 0.023 0.000 2.492 94 Y HA 0.818 5.368 4.550 -0.000 0.000 0.346 94 Y C -0.100 175.664 175.900 -0.228 0.000 0.997 94 Y CA -0.978 57.050 58.100 -0.119 0.000 1.025 94 Y CB 1.460 39.881 38.460 -0.065 0.000 1.263 94 Y HN 0.811 nan 8.280 nan 0.000 0.454 95 F N -0.914 118.714 119.950 -0.536 0.000 2.798 95 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 95 F C -1.488 173.976 175.800 -0.561 0.000 1.117 95 F CA -1.230 56.069 58.000 -1.170 0.000 0.934 95 F CB 0.053 38.449 39.000 -1.006 0.000 1.284 95 F HN 0.417 nan 8.300 nan 0.000 0.468 96 S N 1.730 117.241 115.700 -0.315 0.000 2.621 96 S HA 0.915 5.385 4.470 -0.000 0.000 0.302 96 S C -0.755 173.907 174.600 0.103 0.000 1.093 96 S CA -0.169 57.971 58.200 -0.101 0.000 1.017 96 S CB 1.891 65.107 63.200 0.027 0.000 1.077 96 S HN 1.683 nan 8.310 nan 0.000 0.517 97 S N 0.784 116.513 115.700 0.048 0.000 2.560 97 S HA 0.515 4.985 4.470 -0.000 0.000 0.283 97 S C -1.547 173.076 174.600 0.038 0.000 1.141 97 S CA -0.855 57.401 58.200 0.094 0.000 0.902 97 S CB 0.930 64.239 63.200 0.181 0.000 1.104 97 S HN 1.040 nan 8.310 nan 0.000 0.454 107 G N 0.427 109.259 108.800 0.053 0.000 2.572 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.261 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.261 107 G C -0.199 174.787 174.900 0.144 0.000 1.197 107 G CA -0.387 44.770 45.100 0.095 0.000 0.870 107 G HN 0.660 nan 8.290 nan 0.000 0.548 108 K N -0.654 119.810 120.400 0.107 0.000 2.340 108 K HA 0.705 5.025 4.320 -0.000 0.000 0.244 108 K C -0.626 175.996 176.600 0.037 0.000 0.973 108 K CA -0.630 55.700 56.287 0.072 0.000 0.828 108 K CB 2.423 34.775 32.500 -0.246 0.000 1.226 108 K HN 0.512 nan 8.250 nan 0.000 0.437 109 T N -0.152 114.328 114.554 -0.123 0.000 2.821 109 T HA 0.513 4.863 4.350 -0.000 0.000 0.306 109 T C -1.448 172.935 174.700 -0.528 0.000 1.313 109 T CA -0.442 61.304 62.100 -0.589 0.000 1.012 109 T CB 0.865 69.088 68.868 -1.075 0.000 1.298 109 T HN 0.702 nan 8.240 nan 0.000 0.502 110 c N 3.201 121.308 118.600 -0.821 0.000 2.848 110 c HA 0.995 5.565 4.570 -0.000 0.000 0.317 110 c C -0.275 173.459 174.090 -0.593 0.000 1.260 110 c CA -0.678 55.175 56.329 -0.794 0.000 1.656 110 c CB 1.126 42.936 42.510 -1.167 0.000 2.174 110 c HN 1.102 nan 8.230 nan 0.000 0.479 111 M N 0.278 119.665 119.600 -0.355 0.000 3.472 111 M HA 0.624 5.104 4.480 -0.000 0.000 0.293 111 M C -2.370 173.767 176.300 -0.271 0.000 1.316 111 M CA -0.683 54.549 55.300 -0.113 0.000 0.857 111 M CB 1.553 34.090 32.600 -0.105 0.000 1.708 111 M HN 0.574 nan 8.290 nan 0.000 0.505 112 Y N -0.069 120.308 120.300 0.129 0.000 2.512 112 Y HA 0.708 5.258 4.550 -0.000 0.000 0.348 112 Y C 0.888 176.833 175.900 0.076 0.000 0.990 112 Y CA 0.384 58.557 58.100 0.121 0.000 1.033 112 Y CB 1.964 40.505 38.460 0.136 0.000 1.259 112 Y HN 1.170 nan 8.280 nan 0.000 0.461 113 G N 1.399 110.321 108.800 0.203 0.000 2.614 113 G HA2 0.012 3.972 3.960 -0.000 0.000 0.303 113 G HA3 0.012 3.972 3.960 -0.000 0.000 0.303 113 G C 1.037 175.931 174.900 -0.009 0.000 1.270 113 G CA 0.693 45.844 45.100 0.084 0.000 0.988 113 G HN 2.074 nan 8.290 nan 0.000 0.551 114 G N -2.311 106.461 108.800 -0.047 0.000 2.148 114 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.254 114 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.254 114 G C 0.197 175.015 174.900 -0.137 0.000 0.981 114 G CA 1.059 46.114 45.100 -0.074 0.000 0.670 114 G HN 1.476 nan 8.290 nan 0.000 0.528 115 I N 1.720 122.148 120.570 -0.236 0.000 2.359 115 I HA 0.647 4.817 4.170 -0.000 0.000 0.294 115 I C 0.550 176.430 176.117 -0.395 0.000 0.987 115 I CA -0.250 60.822 61.300 -0.380 0.000 1.225 115 I CB 2.075 39.693 38.000 -0.636 0.000 1.366 115 I HN 0.290 nan 8.210 nan 0.000 0.466 116 T N 2.425 116.854 114.554 -0.209 0.000 2.916 116 T HA 0.438 4.787 4.350 -0.000 0.000 0.298 116 T C -0.501 174.252 174.700 0.088 0.000 1.031 116 T CA -1.143 60.928 62.100 -0.047 0.000 0.993 116 T CB 1.429 70.270 68.868 -0.045 0.000 1.045 116 T HN 0.534 nan 8.240 nan 0.000 0.454 117 K N 1.278 121.809 120.400 0.218 0.000 2.489 117 K HA -0.034 4.286 4.320 -0.000 0.000 0.278 117 K C 0.817 177.520 176.600 0.171 0.000 1.000 117 K CA -0.223 56.201 56.287 0.228 0.000 1.012 117 K CB 0.314 32.926 32.500 0.186 0.000 0.903 117 K HN 0.855 nan 8.250 nan 0.000 0.485 118 H N 2.597 121.737 119.070 0.116 0.000 2.465 118 H HA -0.028 4.528 4.556 -0.000 0.000 0.289 118 H C -0.359 175.048 175.328 0.132 0.000 1.022 118 H CA 0.548 56.684 56.048 0.146 0.000 1.340 118 H CB 0.379 30.213 29.762 0.120 0.000 1.437 118 H HN 0.702 nan 8.280 nan 0.000 0.539 119 E N 0.832 121.164 120.200 0.220 0.000 2.606 119 E HA 0.072 4.422 4.350 -0.000 0.000 0.248 119 E C 0.622 177.241 176.600 0.032 0.000 1.005 119 E CA 0.883 57.364 56.400 0.136 0.000 0.946 119 E CB -0.628 29.136 29.700 0.107 0.000 0.928 119 E HN 0.587 nan 8.360 nan 0.000 0.494 120 G N 4.933 113.734 108.800 0.001 0.000 2.366 120 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.299 120 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.299 120 G C 0.517 175.352 174.900 -0.107 0.000 1.020 120 G CA 0.715 45.790 45.100 -0.042 0.000 1.026 120 G HN 0.724 nan 8.290 nan 0.000 0.512 121 N N -1.067 117.537 118.700 -0.158 0.000 2.170 121 N HA 0.056 4.796 4.740 -0.000 0.000 0.222 121 N C 0.215 175.355 175.510 -0.617 0.000 1.218 121 N CA -0.335 52.524 53.050 -0.317 0.000 0.889 121 N CB 0.486 38.807 38.487 -0.276 0.000 1.083 121 N HN 0.583 nan 8.380 nan 0.000 0.520 122 H N -0.661 118.117 119.070 -0.486 0.000 2.693 122 H HA 0.265 4.821 4.556 -0.000 0.000 0.348 122 H C -0.968 174.003 175.328 -0.596 0.000 1.222 122 H CA -0.301 55.417 56.048 -0.550 0.000 1.270 122 H CB 1.175 30.751 29.762 -0.311 0.000 1.798 122 H HN -0.066 nan 8.280 nan 0.000 0.592 123 F N 0.786 120.787 119.950 0.085 0.000 2.427 123 F HA 0.099 4.626 4.527 -0.000 0.000 0.346 123 F C 0.122 175.951 175.800 0.049 0.000 1.120 123 F CA -1.265 56.761 58.000 0.042 0.000 1.033 123 F CB 0.688 39.699 39.000 0.018 0.000 1.126 123 F HN 0.456 nan 8.300 nan 0.000 0.462 124 D N 1.637 122.150 120.400 0.189 0.000 2.520 124 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 124 D C -0.430 175.938 176.300 0.113 0.000 1.160 124 D CA 0.079 54.149 54.000 0.117 0.000 0.877 124 D CB -0.230 40.620 40.800 0.085 0.000 1.150 124 D HN 0.720 nan 8.370 nan 0.000 0.494 125 N N 2.049 120.803 118.700 0.090 0.000 2.729 125 N HA -0.120 4.620 4.740 -0.000 0.000 0.259 125 N C 0.829 176.388 175.510 0.082 0.000 1.119 125 N CA -0.053 53.040 53.050 0.073 0.000 0.679 125 N CB -1.010 37.510 38.487 0.055 0.000 0.892 125 N HN 0.956 nan 8.380 nan 0.000 0.558 126 G N 0.102 108.961 108.800 0.099 0.000 2.352 126 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.295 126 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.295 126 G C 0.048 175.007 174.900 0.097 0.000 0.991 126 G CA 0.929 46.090 45.100 0.103 0.000 0.796 126 G HN 0.666 nan 8.290 nan 0.000 0.511 127 N N -0.176 118.591 118.700 0.112 0.000 2.470 127 N HA 0.523 5.263 4.740 -0.000 0.000 0.268 127 N C 0.435 175.929 175.510 -0.028 0.000 1.136 127 N CA 0.049 53.111 53.050 0.021 0.000 0.961 127 N CB 0.825 39.303 38.487 -0.014 0.000 1.067 127 N HN 0.320 nan 8.380 nan 0.000 0.468 128 L N 1.398 122.557 121.223 -0.106 0.000 2.334 128 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 128 L C 0.242 176.911 176.870 -0.334 0.000 1.036 128 L CA -1.008 53.753 54.840 -0.132 0.000 0.807 128 L CB 1.443 43.480 42.059 -0.037 0.000 1.231 128 L HN 0.396 nan 8.230 nan 0.000 0.438 129 Q N 2.553 122.143 119.800 -0.351 0.000 2.278 129 Q HA 0.269 4.609 4.340 -0.000 0.000 0.257 129 Q C -0.880 175.022 176.000 -0.163 0.000 0.928 129 Q CA -0.233 55.362 55.803 -0.347 0.000 0.932 129 Q CB 0.941 29.501 28.738 -0.297 0.000 1.221 129 Q HN 0.391 nan 8.270 nan 0.000 0.434 130 N N 2.408 121.017 118.700 -0.152 0.000 2.524 130 N HA 0.384 5.124 4.740 -0.000 0.000 0.283 130 N C -1.226 174.217 175.510 -0.112 0.000 1.142 130 N CA -0.135 52.845 53.050 -0.117 0.000 0.984 130 N CB 1.485 39.906 38.487 -0.110 0.000 1.155 130 N HN 0.359 nan 8.380 nan 0.000 0.467 131 V N 2.500 122.340 119.914 -0.124 0.000 2.577 131 V HA 0.212 4.332 4.120 -0.000 0.000 0.303 131 V C -0.178 175.787 176.094 -0.214 0.000 1.042 131 V CA -0.909 61.312 62.300 -0.132 0.000 0.872 131 V CB 2.072 33.838 31.823 -0.094 0.000 0.998 131 V HN 0.457 nan 8.190 nan 0.000 0.423 132 L N 6.606 127.702 121.223 -0.212 0.000 2.410 132 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 132 L C -0.386 176.253 176.870 -0.385 0.000 1.152 132 L CA 0.765 55.436 54.840 -0.281 0.000 0.855 132 L CB 1.017 42.958 42.059 -0.197 0.000 1.129 132 L HN 0.470 nan 8.230 nan 0.000 0.463 133 V N 6.486 126.043 119.914 -0.595 0.000 2.483 133 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 133 V C -0.080 175.659 176.094 -0.591 0.000 1.027 133 V CA -0.693 61.182 62.300 -0.709 0.000 0.855 133 V CB 1.578 32.654 31.823 -1.245 0.000 0.995 133 V HN 0.698 nan 8.190 nan 0.000 0.424 134 R N 3.104 123.390 120.500 -0.356 0.000 2.387 134 R HA 0.705 5.045 4.340 -0.000 0.000 0.314 134 R C -1.199 174.910 176.300 -0.317 0.000 0.958 134 R CA -0.616 55.295 56.100 -0.315 0.000 0.846 134 R CB 2.308 32.456 30.300 -0.253 0.000 1.147 134 R HN 0.527 nan 8.270 nan 0.000 0.447 135 V N 4.670 124.383 119.914 -0.335 0.000 2.407 135 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 135 V C -0.877 174.927 176.094 -0.484 0.000 1.037 135 V CA -0.578 61.558 62.300 -0.272 0.000 0.900 135 V CB 0.895 32.671 31.823 -0.077 0.000 0.983 135 V HN 0.573 nan 8.190 nan 0.000 0.459 136 Y N 2.330 122.416 120.300 -0.357 0.000 2.341 136 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 136 Y C 0.338 176.103 175.900 -0.226 0.000 0.965 136 Y CA -0.885 57.030 58.100 -0.308 0.000 1.108 136 Y CB 1.629 39.811 38.460 -0.463 0.000 1.180 136 Y HN 0.587 nan 8.280 nan 0.000 0.458 137 E N 3.606 123.806 120.200 0.000 0.000 2.141 137 E HA 0.268 4.618 4.350 -0.000 0.000 0.259 137 E C -0.771 175.869 176.600 0.067 0.000 0.883 137 E CA -0.593 55.824 56.400 0.027 0.000 0.744 137 E CB 0.607 30.345 29.700 0.064 0.000 1.150 137 E HN 0.601 nan 8.360 nan 0.000 0.420 138 N N 3.831 122.576 118.700 0.075 0.000 2.780 138 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 138 N C -0.511 175.046 175.510 0.078 0.000 1.076 138 N CA 1.169 54.264 53.050 0.075 0.000 0.688 138 N CB -0.843 37.685 38.487 0.068 0.000 0.957 138 N HN 0.802 nan 8.380 nan 0.000 0.551 139 K N -2.744 117.717 120.400 0.102 0.000 3.547 139 K HA -0.251 4.069 4.320 -0.000 0.000 0.309 139 K C -0.193 176.515 176.600 0.180 0.000 1.324 139 K CA 1.375 57.732 56.287 0.116 0.000 0.988 139 K CB -0.633 31.907 32.500 0.066 0.000 1.261 139 K HN 0.471 nan 8.250 nan 0.000 0.444 140 R N 1.288 121.887 120.500 0.166 0.000 2.480 140 R HA 0.215 4.554 4.340 -0.000 0.000 0.306 140 R C -0.379 175.926 176.300 0.009 0.000 0.958 140 R CA -0.999 55.176 56.100 0.126 0.000 0.861 140 R CB 1.143 31.473 30.300 0.049 0.000 1.171 140 R HN 0.009 nan 8.270 nan 0.000 0.445 141 N N 1.779 120.386 118.700 -0.155 0.000 2.417 141 N HA -0.070 4.670 4.740 -0.000 0.000 0.272 141 N C 0.681 176.023 175.510 -0.280 0.000 1.304 141 N CA 0.455 53.164 53.050 -0.568 0.000 0.906 141 N CB 0.892 39.032 38.487 -0.579 0.000 1.135 141 N HN 0.668 nan 8.380 nan 0.000 0.483 142 T N 1.533 115.940 114.554 -0.246 0.000 2.953 142 T HA 0.154 4.504 4.350 -0.000 0.000 0.247 142 T C 1.132 175.773 174.700 -0.097 0.000 1.029 142 T CA 0.434 62.462 62.100 -0.121 0.000 1.144 142 T CB -0.201 68.626 68.868 -0.068 0.000 0.870 142 T HN 0.548 nan 8.240 nan 0.000 0.446 143 I N -1.413 119.095 120.570 -0.103 0.000 2.994 143 I HA 0.808 4.978 4.170 -0.000 0.000 0.306 143 I C -1.818 174.291 176.117 -0.014 0.000 1.195 143 I CA -1.200 60.087 61.300 -0.023 0.000 1.001 143 I CB 2.656 40.689 38.000 0.055 0.000 1.244 143 I HN -0.075 nan 8.210 nan 0.000 0.437 144 S N 3.120 118.846 115.700 0.043 0.000 2.541 144 S HA 0.905 5.375 4.470 -0.000 0.000 0.280 144 S C -0.981 173.701 174.600 0.136 0.000 1.112 144 S CA -0.511 57.694 58.200 0.007 0.000 0.925 144 S CB 1.857 64.991 63.200 -0.110 0.000 1.067 144 S HN 0.755 nan 8.310 nan 0.000 0.479 145 F N -0.316 119.490 119.950 -0.239 0.000 3.090 145 F HA 0.788 5.315 4.527 -0.000 0.000 0.324 145 F C -1.330 174.292 175.800 -0.297 0.000 1.189 145 F CA -1.161 56.654 58.000 -0.308 0.000 0.907 145 F CB 0.706 39.357 39.000 -0.581 0.000 1.445 145 F HN 0.457 nan 8.300 nan 0.000 0.500 146 E N 0.648 120.706 120.200 -0.236 0.000 2.343 146 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 146 E C -1.479 175.030 176.600 -0.151 0.000 0.895 146 E CA -1.361 54.866 56.400 -0.289 0.000 0.767 146 E CB 3.224 32.825 29.700 -0.164 0.000 1.248 146 E HN 0.705 nan 8.360 nan 0.000 0.440 147 V N -1.418 118.397 119.914 -0.165 0.000 3.019 147 V HA 0.585 4.705 4.120 -0.000 0.000 0.317 147 V C -0.819 175.235 176.094 -0.066 0.000 1.094 147 V CA -0.821 61.444 62.300 -0.058 0.000 1.000 147 V CB 1.737 33.538 31.823 -0.037 0.000 1.060 147 V HN 0.652 nan 8.190 nan 0.000 0.443 148 Q N 0.643 120.417 119.800 -0.043 0.000 2.387 148 Q HA 0.752 5.092 4.340 -0.000 0.000 0.273 148 Q C -0.864 175.099 176.000 -0.062 0.000 1.089 148 Q CA -0.589 55.183 55.803 -0.052 0.000 0.824 148 Q CB 2.376 31.093 28.738 -0.034 0.000 1.367 148 Q HN 0.941 nan 8.270 nan 0.000 0.443 149 T N -0.537 113.992 114.554 -0.042 0.000 2.883 149 T HA 0.195 4.545 4.350 -0.000 0.000 0.301 149 T C -0.873 173.879 174.700 0.086 0.000 1.158 149 T CA -0.585 61.495 62.100 -0.033 0.000 1.007 149 T CB 1.190 70.024 68.868 -0.058 0.000 1.186 149 T HN 0.745 nan 8.240 nan 0.000 0.499 150 D N 1.537 121.989 120.400 0.087 0.000 2.363 150 D HA 0.162 4.802 4.640 -0.000 0.000 0.214 150 D C -0.002 176.293 176.300 -0.008 0.000 1.093 150 D CA -0.131 53.989 54.000 0.199 0.000 0.837 150 D CB 0.320 41.231 40.800 0.186 0.000 0.948 150 D HN 0.426 nan 8.370 nan 0.000 0.507 151 K N 0.506 120.859 120.400 -0.078 0.000 2.207 151 K HA 0.364 4.684 4.320 -0.000 0.000 0.255 151 K C 0.666 177.161 176.600 -0.176 0.000 0.941 151 K CA -0.754 55.323 56.287 -0.350 0.000 0.825 151 K CB 2.573 34.895 32.500 -0.297 0.000 1.119 151 K HN -0.268 nan 8.250 nan 0.000 0.430 152 K N 0.402 120.569 120.400 -0.388 0.000 2.031 152 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 152 K C 0.775 177.350 176.600 -0.041 0.000 1.049 152 K CA 0.859 57.064 56.287 -0.135 0.000 0.939 152 K CB 0.133 32.489 32.500 -0.239 0.000 0.717 152 K HN 0.320 nan 8.250 nan 0.000 0.438 153 S N 1.352 116.994 115.700 -0.096 0.000 2.461 153 S HA 0.295 4.765 4.470 -0.000 0.000 0.322 153 S C -1.005 173.558 174.600 -0.061 0.000 1.063 153 S CA -0.667 57.506 58.200 -0.045 0.000 1.120 153 S CB 0.820 63.999 63.200 -0.034 0.000 0.968 153 S HN 0.054 nan 8.310 nan 0.000 0.467 154 V N 5.403 125.296 119.914 -0.035 0.000 2.769 154 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 154 V C 0.357 176.429 176.094 -0.037 0.000 1.058 154 V CA -0.532 61.735 62.300 -0.055 0.000 0.952 154 V CB 2.118 33.907 31.823 -0.056 0.000 1.019 154 V HN 0.970 nan 8.190 nan 0.000 0.445 155 T N 3.393 117.913 114.554 -0.057 0.000 2.918 155 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 155 T C 1.228 175.902 174.700 -0.044 0.000 1.045 155 T CA 0.186 62.257 62.100 -0.049 0.000 1.114 155 T CB 1.382 70.214 68.868 -0.060 0.000 0.965 155 T HN 1.221 nan 8.240 nan 0.000 0.540 156 A N 1.345 124.129 122.820 -0.059 0.000 1.972 156 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 156 A C 2.413 180.013 177.584 0.027 0.000 1.169 156 A CA 1.847 53.777 52.037 -0.177 0.000 0.635 156 A CB -1.069 17.759 19.000 -0.288 0.000 0.810 156 A HN 1.021 nan 8.150 nan 0.000 0.446 157 Q N -0.174 119.599 119.800 -0.045 0.000 2.061 157 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 157 Q C 2.069 178.009 176.000 -0.100 0.000 0.984 157 Q CA 2.184 57.790 55.803 -0.329 0.000 0.846 157 Q CB -0.253 28.067 28.738 -0.697 0.000 0.902 157 Q HN 0.806 nan 8.270 nan 0.000 0.421 158 E N 0.019 120.181 120.200 -0.063 0.000 2.058 158 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 158 E C 2.116 178.658 176.600 -0.096 0.000 0.997 158 E CA 1.450 57.747 56.400 -0.171 0.000 0.801 158 E CB -0.209 29.217 29.700 -0.456 0.000 0.746 158 E HN 0.489 nan 8.360 nan 0.000 0.450 159 L N 0.857 122.098 121.223 0.030 0.000 2.017 159 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 159 L C 2.611 179.639 176.870 0.264 0.000 1.073 159 L CA 1.449 56.377 54.840 0.147 0.000 0.745 159 L CB -0.664 41.581 42.059 0.311 0.000 0.894 159 L HN 0.283 nan 8.230 nan 0.000 0.432 160 D N 0.856 121.521 120.400 0.440 0.000 2.092 160 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 160 D C 2.177 178.695 176.300 0.363 0.000 0.994 160 D CA 1.570 55.861 54.000 0.486 0.000 0.828 160 D CB -0.103 41.102 40.800 0.676 0.000 0.963 160 D HN 0.259 nan 8.370 nan 0.000 0.450 161 I N 0.119 120.928 120.570 0.398 0.000 2.151 161 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 161 I C 2.480 178.836 176.117 0.399 0.000 1.080 161 I CA 1.331 62.949 61.300 0.530 0.000 1.339 161 I CB -0.222 38.078 38.000 0.501 0.000 1.039 161 I HN 0.030 nan 8.210 nan 0.000 0.409 162 K N 0.644 121.200 120.400 0.259 0.000 2.097 162 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 162 K C 2.264 179.027 176.600 0.272 0.000 1.050 162 K CA 1.316 57.731 56.287 0.214 0.000 0.938 162 K CB -0.218 32.332 32.500 0.083 0.000 0.718 162 K HN 0.329 nan 8.250 nan 0.000 0.442 163 A N 1.747 124.719 122.820 0.254 0.000 1.873 163 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 163 A C 2.018 179.795 177.584 0.323 0.000 1.186 163 A CA 1.236 53.462 52.037 0.314 0.000 0.616 163 A CB -0.344 18.758 19.000 0.169 0.000 0.823 163 A HN 0.187 nan 8.150 nan 0.000 0.442 164 R N -0.616 120.016 120.500 0.220 0.000 2.115 164 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 164 R C 2.068 178.504 176.300 0.227 0.000 1.111 164 R CA 1.336 57.522 56.100 0.142 0.000 0.976 164 R CB -0.470 29.809 30.300 -0.035 0.000 0.870 164 R HN 0.658 nan 8.270 nan 0.000 0.445 165 N N 0.964 119.850 118.700 0.310 0.000 2.120 165 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 165 N C 1.482 177.116 175.510 0.207 0.000 1.024 165 N CA 1.206 54.432 53.050 0.294 0.000 0.852 165 N CB -0.224 38.454 38.487 0.319 0.000 1.003 165 N HN 0.134 nan 8.380 nan 0.000 0.424 166 F N 0.840 120.827 119.950 0.061 0.000 2.102 166 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 166 F C 1.865 177.573 175.800 -0.154 0.000 1.105 166 F CA 1.250 59.197 58.000 -0.088 0.000 1.239 166 F CB -0.263 38.608 39.000 -0.215 0.000 0.991 166 F HN 0.055 nan 8.300 nan 0.000 0.474 167 L N -0.163 121.085 121.223 0.041 0.000 2.191 167 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 167 L C 2.388 179.185 176.870 -0.121 0.000 1.103 167 L CA 0.947 55.740 54.840 -0.077 0.000 0.769 167 L CB -0.620 41.433 42.059 -0.009 0.000 0.908 167 L HN 0.244 nan 8.230 nan 0.000 0.438 168 I N -0.133 120.403 120.570 -0.057 0.000 2.202 168 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 168 I C 2.197 178.286 176.117 -0.047 0.000 1.091 168 I CA 1.124 62.419 61.300 -0.009 0.000 1.368 168 I CB -0.284 37.790 38.000 0.123 0.000 1.058 168 I HN 0.357 nan 8.210 nan 0.000 0.410 169 N N 0.900 119.533 118.700 -0.111 0.000 2.216 169 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 169 N C 1.568 176.938 175.510 -0.233 0.000 1.017 169 N CA 1.211 54.171 53.050 -0.150 0.000 0.861 169 N CB 0.006 38.390 38.487 -0.171 0.000 0.986 169 N HN 0.391 nan 8.380 nan 0.000 0.428 170 K N -0.180 119.988 120.400 -0.387 0.000 2.354 170 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 170 K C 0.741 177.211 176.600 -0.216 0.000 1.038 170 K CA 0.300 56.357 56.287 -0.383 0.000 1.052 170 K CB 0.730 32.797 32.500 -0.722 0.000 0.861 170 K HN -0.142 nan 8.250 nan 0.000 0.535 171 K N 0.353 120.666 120.400 -0.145 0.000 2.520 171 K HA 0.160 4.479 4.320 -0.000 0.000 0.206 171 K C -0.505 176.118 176.600 0.039 0.000 1.122 171 K CA -0.003 56.275 56.287 -0.016 0.000 1.045 171 K CB 0.852 33.374 32.500 0.036 0.000 0.932 171 K HN 0.025 nan 8.250 nan 0.000 0.571 172 N N 1.918 120.610 118.700 -0.014 0.000 2.716 172 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 172 N C 0.987 176.518 175.510 0.035 0.000 1.033 172 N CA 0.507 53.563 53.050 0.010 0.000 0.727 172 N CB -1.060 37.424 38.487 -0.006 0.000 0.950 172 N HN 0.177 nan 8.380 nan 0.000 0.541 173 L N -0.451 120.763 121.223 -0.014 0.000 2.034 173 L HA -0.152 4.188 4.340 -0.000 0.000 0.217 173 L C 0.297 176.998 176.870 -0.282 0.000 1.077 173 L CA 1.982 56.721 54.840 -0.168 0.000 0.769 173 L CB -0.229 41.545 42.059 -0.476 0.000 0.890 173 L HN 0.347 nan 8.230 nan 0.000 0.435 174 Y N -0.874 119.489 120.300 0.107 0.000 2.425 174 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 174 Y C 0.239 176.187 175.900 0.079 0.000 0.969 174 Y CA -1.132 57.014 58.100 0.077 0.000 1.052 174 Y CB 1.416 39.916 38.460 0.066 0.000 1.215 174 Y HN 0.031 nan 8.280 nan 0.000 0.451 175 E N 1.113 121.453 120.200 0.234 0.000 2.355 175 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 175 E C -0.100 176.617 176.600 0.194 0.000 0.943 175 E CA -0.845 55.668 56.400 0.188 0.000 0.806 175 E CB 1.645 31.427 29.700 0.136 0.000 1.286 175 E HN 0.594 nan 8.360 nan 0.000 0.424 176 F N 2.006 122.007 119.950 0.086 0.000 2.043 176 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 176 F C 0.701 176.546 175.800 0.076 0.000 1.121 176 F CA 1.394 59.439 58.000 0.074 0.000 1.199 176 F CB 0.173 39.205 39.000 0.053 0.000 0.968 176 F HN 0.387 nan 8.300 nan 0.000 0.478 177 N N 0.396 119.081 118.700 -0.025 0.000 2.483 177 N HA 0.335 5.075 4.740 -0.000 0.000 0.267 177 N C -0.481 175.038 175.510 0.015 0.000 0.998 177 N CA 0.444 53.421 53.050 -0.121 0.000 0.918 177 N CB 1.552 40.003 38.487 -0.060 0.000 1.215 177 N HN 0.320 nan 8.380 nan 0.000 0.500 178 S N 0.930 116.653 115.700 0.038 0.000 3.976 178 S HA -0.125 4.345 4.470 -0.000 0.000 0.652 178 S C -0.900 173.763 174.600 0.105 0.000 1.522 178 S CA 0.194 58.446 58.200 0.087 0.000 1.667 178 S CB -1.104 62.129 63.200 0.054 0.000 0.332 178 S HN 1.224 nan 8.310 nan 0.000 1.594 179 S N 0.459 116.219 115.700 0.101 0.000 2.595 179 S HA 0.807 5.277 4.470 -0.000 0.000 0.281 179 S C -2.400 172.189 174.600 -0.019 0.000 1.117 179 S CA -0.761 57.493 58.200 0.091 0.000 0.873 179 S CB 1.641 64.953 63.200 0.186 0.000 1.108 179 S HN 0.516 nan 8.310 nan 0.000 0.477 180 P HA 0.146 nan 4.420 nan 0.000 0.229 180 P C -0.870 176.106 177.300 -0.540 0.000 1.160 180 P CA 0.837 63.696 63.100 -0.402 0.000 0.777 180 P CB -0.093 31.236 31.700 -0.618 0.000 0.814 181 Y N -1.217 119.090 120.300 0.012 0.000 2.457 181 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 181 Y C 1.785 177.713 175.900 0.047 0.000 1.119 181 Y CA -0.735 57.376 58.100 0.019 0.000 1.143 181 Y CB 1.306 39.764 38.460 -0.004 0.000 1.230 181 Y HN -0.288 nan 8.280 nan 0.000 0.469 182 E N 0.761 121.087 120.200 0.210 0.000 2.099 182 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 182 E C 0.147 176.850 176.600 0.171 0.000 0.962 182 E CA 1.015 57.509 56.400 0.156 0.000 0.826 182 E CB 0.266 30.036 29.700 0.117 0.000 0.788 182 E HN 0.695 nan 8.360 nan 0.000 0.461 183 T N -2.883 111.775 114.554 0.173 0.000 2.901 183 T HA 0.819 5.169 4.350 -0.000 0.000 0.293 183 T C -0.022 174.764 174.700 0.143 0.000 1.084 183 T CA -0.553 61.647 62.100 0.166 0.000 1.008 183 T CB 1.889 70.843 68.868 0.143 0.000 1.170 183 T HN 0.201 nan 8.240 nan 0.000 0.509 184 G N 0.668 109.568 108.800 0.166 0.000 2.691 184 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 184 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 184 G C -1.862 173.181 174.900 0.238 0.000 1.471 184 G CA -0.887 44.272 45.100 0.097 0.000 0.912 184 G HN 1.365 nan 8.290 nan 0.000 0.553 185 Y N 0.120 120.470 120.300 0.084 0.000 2.519 185 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 185 Y C -1.342 174.652 175.900 0.156 0.000 1.089 185 Y CA -1.732 56.467 58.100 0.166 0.000 1.025 185 Y CB 1.624 40.129 38.460 0.074 0.000 1.318 185 Y HN 0.652 nan 8.280 nan 0.000 0.452 186 I N 4.495 125.269 120.570 0.339 0.000 2.339 186 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 186 I C -0.981 175.253 176.117 0.195 0.000 0.994 186 I CA -0.769 60.621 61.300 0.150 0.000 1.191 186 I CB 0.918 39.033 38.000 0.192 0.000 1.343 186 I HN 0.844 nan 8.210 nan 0.000 0.458 187 K N 7.257 127.667 120.400 0.017 0.000 2.206 187 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 187 K C -1.789 174.602 176.600 -0.348 0.000 0.967 187 K CA -0.481 55.807 56.287 0.000 0.000 0.844 187 K CB 1.092 33.667 32.500 0.125 0.000 1.099 187 K HN 0.421 nan 8.250 nan 0.000 0.441 188 F N 4.551 124.212 119.950 -0.480 0.000 2.436 188 F HA 0.449 4.976 4.527 -0.000 0.000 0.340 188 F C -0.059 175.488 175.800 -0.421 0.000 1.113 188 F CA -0.692 56.967 58.000 -0.569 0.000 1.022 188 F CB 1.248 39.596 39.000 -1.088 0.000 1.128 188 F HN 0.292 nan 8.300 nan 0.000 0.466 189 I N 3.044 123.566 120.570 -0.079 0.000 2.410 189 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 189 I C -0.401 175.736 176.117 0.033 0.000 1.009 189 I CA -0.442 60.843 61.300 -0.024 0.000 1.111 189 I CB 1.362 39.341 38.000 -0.035 0.000 1.262 189 I HN 0.554 nan 8.210 nan 0.000 0.443 190 E N 4.599 124.844 120.200 0.074 0.000 2.283 190 E HA 0.113 4.463 4.350 -0.000 0.000 0.271 190 E C 0.632 177.266 176.600 0.057 0.000 1.031 190 E CA -0.453 56.002 56.400 0.092 0.000 0.868 190 E CB 0.883 30.664 29.700 0.136 0.000 1.094 190 E HN 0.588 nan 8.360 nan 0.000 0.401 191 N N 2.345 121.074 118.700 0.048 0.000 2.588 191 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 191 N C 0.421 175.949 175.510 0.031 0.000 1.094 191 N CA 0.843 53.912 53.050 0.032 0.000 0.921 191 N CB -0.174 38.330 38.487 0.028 0.000 0.959 191 N HN 0.428 nan 8.380 nan 0.000 0.448 192 N N -1.222 117.502 118.700 0.040 0.000 2.214 192 N HA 0.142 4.882 4.740 -0.000 0.000 0.214 192 N C 1.111 176.642 175.510 0.035 0.000 1.132 192 N CA 0.415 53.486 53.050 0.035 0.000 0.856 192 N CB 0.008 38.517 38.487 0.037 0.000 1.020 192 N HN 0.284 nan 8.380 nan 0.000 0.509 193 G N 0.570 109.392 108.800 0.036 0.000 2.253 193 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.251 193 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.251 193 G C 0.015 174.944 174.900 0.048 0.000 0.998 193 G CA 0.190 45.310 45.100 0.033 0.000 0.621 193 G HN 0.700 nan 8.290 nan 0.000 0.524 194 N N 1.429 120.171 118.700 0.070 0.000 2.492 194 N HA 0.496 5.236 4.740 -0.000 0.000 0.262 194 N C 0.296 175.890 175.510 0.139 0.000 1.202 194 N CA 1.198 54.310 53.050 0.103 0.000 0.926 194 N CB 0.689 39.246 38.487 0.118 0.000 1.078 194 N HN 0.689 nan 8.380 nan 0.000 0.454 195 T N 0.446 115.090 114.554 0.151 0.000 2.906 195 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 195 T C -0.759 174.082 174.700 0.235 0.000 1.061 195 T CA -0.866 61.308 62.100 0.124 0.000 1.000 195 T CB 0.665 69.567 68.868 0.056 0.000 1.103 195 T HN 0.429 nan 8.240 nan 0.000 0.486 196 F N -0.487 119.508 119.950 0.075 0.000 2.668 196 F HA 0.879 5.406 4.527 -0.000 0.000 0.309 196 F C -1.691 174.119 175.800 0.017 0.000 1.117 196 F CA -1.477 56.498 58.000 -0.041 0.000 0.951 196 F CB 1.287 40.178 39.000 -0.182 0.000 1.323 196 F HN 0.929 nan 8.300 nan 0.000 0.451 197 W N 0.832 122.083 121.300 -0.082 0.000 3.029 197 W HA 0.747 5.407 4.660 -0.000 0.000 0.339 197 W C -2.666 173.791 176.519 -0.102 0.000 1.198 197 W CA -1.877 55.390 57.345 -0.129 0.000 1.148 197 W CB 0.879 30.340 29.460 0.002 0.000 1.451 197 W HN 0.755 nan 8.180 nan 0.000 0.564 198 Y N 0.889 121.506 120.300 0.528 0.000 2.462 198 Y HA 0.186 4.736 4.550 -0.000 0.000 0.346 198 Y C 0.265 176.478 175.900 0.523 0.000 0.976 198 Y CA -1.091 57.197 58.100 0.313 0.000 1.044 198 Y CB 2.091 40.708 38.460 0.262 0.000 1.230 198 Y HN 0.253 nan 8.280 nan 0.000 0.455 199 D N 2.607 123.352 120.400 0.574 0.000 2.304 199 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 199 D C 0.105 176.714 176.300 0.515 0.000 1.107 199 D CA 0.097 54.404 54.000 0.512 0.000 0.885 199 D CB 1.336 42.301 40.800 0.276 0.000 1.192 199 D HN 0.656 nan 8.370 nan 0.000 0.436 200 M N 2.289 122.155 119.600 0.444 0.000 2.428 200 M HA 0.116 4.596 4.480 -0.000 0.000 0.239 200 M C 0.138 176.644 176.300 0.342 0.000 1.121 200 M CA 0.148 55.699 55.300 0.419 0.000 1.019 200 M CB 0.380 33.158 32.600 0.296 0.000 1.485 200 M HN 0.172 nan 8.290 nan 0.000 0.484 201 M N 1.612 121.397 119.600 0.309 0.000 2.537 201 M HA 0.472 4.952 4.480 -0.000 0.000 0.324 201 M C -2.385 173.975 176.300 0.100 0.000 1.187 201 M CA -2.624 52.774 55.300 0.163 0.000 0.993 201 M CB 0.840 33.572 32.600 0.219 0.000 1.666 201 M HN -0.224 nan 8.290 nan 0.000 0.461 202 P HA 0.221 nan 4.420 nan 0.000 0.274 202 P C -0.796 176.294 177.300 -0.351 0.000 1.231 202 P CA -0.334 62.491 63.100 -0.458 0.000 0.790 202 P CB 0.392 31.305 31.700 -1.312 0.000 0.951 203 A N 4.621 127.245 122.820 -0.327 0.000 2.507 203 A HA 0.281 4.601 4.320 -0.000 0.000 0.235 203 A C -1.736 175.735 177.584 -0.189 0.000 1.070 203 A CA -0.920 50.751 52.037 -0.611 0.000 0.768 203 A CB -1.474 17.406 19.000 -0.201 0.000 1.011 203 A HN 0.481 nan 8.150 nan 0.000 0.502 204 P HA 0.411 nan 4.420 nan 0.000 0.267 204 P C 0.398 177.773 177.300 0.125 0.000 1.200 204 P CA 1.163 64.303 63.100 0.067 0.000 0.772 204 P CB 0.794 32.525 31.700 0.051 0.000 0.855 205 G N 2.220 111.108 108.800 0.147 0.000 2.334 205 G HA2 0.018 3.978 3.960 -0.000 0.000 0.315 205 G HA3 0.018 3.978 3.960 -0.000 0.000 0.315 205 G C -0.501 174.400 174.900 0.002 0.000 1.284 205 G CA 0.060 45.214 45.100 0.090 0.000 0.985 205 G HN 0.540 nan 8.290 nan 0.000 0.504 206 D N -0.439 119.939 120.400 -0.036 0.000 2.395 206 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 206 D C 0.403 176.657 176.300 -0.077 0.000 1.110 206 D CA 0.348 54.254 54.000 -0.157 0.000 0.835 206 D CB 0.376 41.112 40.800 -0.106 0.000 0.965 206 D HN 0.535 nan 8.370 nan 0.000 0.505 207 K N 0.117 120.588 120.400 0.118 0.000 2.513 207 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 207 K C -1.674 175.164 176.600 0.397 0.000 0.939 207 K CA -0.834 55.579 56.287 0.211 0.000 0.793 207 K CB 2.121 34.684 32.500 0.105 0.000 1.241 207 K HN -0.115 nan 8.250 nan 0.000 0.431 208 F N 3.218 123.318 119.950 0.249 0.000 2.405 208 F HA 0.225 4.752 4.527 -0.000 0.000 0.355 208 F C -0.156 175.662 175.800 0.031 0.000 1.121 208 F CA -1.031 57.022 58.000 0.089 0.000 1.112 208 F CB 0.804 39.783 39.000 -0.035 0.000 1.126 208 F HN 0.441 nan 8.300 nan 0.000 0.481 209 D N 6.008 126.084 120.400 -0.540 0.000 2.456 209 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 209 D C 0.793 176.592 176.300 -0.836 0.000 1.126 209 D CA 0.122 53.832 54.000 -0.483 0.000 0.890 209 D CB 0.915 41.578 40.800 -0.229 0.000 1.025 209 D HN 0.771 nan 8.370 nan 0.000 0.511 210 Q N 1.280 120.600 119.800 -0.800 0.000 2.045 210 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 210 Q C 1.829 177.568 176.000 -0.435 0.000 0.991 210 Q CA 1.522 56.963 55.803 -0.604 0.000 0.851 210 Q CB -0.084 28.549 28.738 -0.174 0.000 0.911 210 Q HN 0.405 nan 8.270 nan 0.000 0.418 211 S N 0.477 115.845 115.700 -0.552 0.000 2.359 211 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 211 S C 1.907 176.306 174.600 -0.336 0.000 1.035 211 S CA 1.730 59.505 58.200 -0.708 0.000 1.018 211 S CB -0.086 62.784 63.200 -0.550 0.000 0.876 211 S HN 0.119 nan 8.310 nan 0.000 0.448 212 K N 0.195 120.437 120.400 -0.264 0.000 2.057 212 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 212 K C 1.909 178.365 176.600 -0.240 0.000 1.049 212 K CA 1.743 57.904 56.287 -0.212 0.000 0.931 212 K CB -1.018 31.400 32.500 -0.137 0.000 0.714 212 K HN 0.599 nan 8.250 nan 0.000 0.440 213 Y N 0.611 120.719 120.300 -0.319 0.000 2.145 213 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 213 Y C 1.522 177.262 175.900 -0.267 0.000 1.145 213 Y CA 1.749 59.727 58.100 -0.203 0.000 1.148 213 Y CB -0.146 38.267 38.460 -0.078 0.000 0.981 213 Y HN 0.006 nan 8.280 nan 0.000 0.507 214 L N 0.057 121.118 121.223 -0.270 0.000 2.456 214 L HA -0.188 4.152 4.340 -0.000 0.000 0.224 214 L C 2.509 178.970 176.870 -0.682 0.000 1.148 214 L CA 0.914 55.584 54.840 -0.282 0.000 0.825 214 L CB -0.464 41.708 42.059 0.189 0.000 0.937 214 L HN 0.375 nan 8.230 nan 0.000 0.450 215 M N 0.429 119.405 119.600 -1.039 0.000 2.446 215 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 215 M C 2.286 178.132 176.300 -0.756 0.000 1.066 215 M CA 1.376 55.839 55.300 -1.396 0.000 1.087 215 M CB -0.018 32.036 32.600 -0.910 0.000 1.406 215 M HN 0.398 nan 8.290 nan 0.000 0.459 216 M N -1.766 117.405 119.600 -0.715 0.000 2.358 216 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 216 M C 0.768 176.762 176.300 -0.511 0.000 1.064 216 M CA 1.661 56.590 55.300 -0.618 0.000 1.093 216 M CB -1.131 31.005 32.600 -0.774 0.000 1.401 216 M HN 0.185 nan 8.290 nan 0.000 0.440 217 Y N 1.282 121.375 120.300 -0.345 0.000 2.553 217 Y HA 0.078 4.628 4.550 -0.000 0.000 0.303 217 Y C 2.039 177.896 175.900 -0.072 0.000 1.194 217 Y CA -0.062 57.921 58.100 -0.195 0.000 1.305 217 Y CB -0.851 37.557 38.460 -0.086 0.000 1.045 217 Y HN 0.494 nan 8.280 nan 0.000 0.514 218 N N 1.159 119.862 118.700 0.005 0.000 2.037 218 N HA -0.244 4.496 4.740 -0.000 0.000 0.196 218 N C 1.380 176.923 175.510 0.055 0.000 1.034 218 N CA 1.672 54.754 53.050 0.053 0.000 0.861 218 N CB -0.118 38.327 38.487 -0.071 0.000 1.039 218 N HN 0.469 nan 8.380 nan 0.000 0.427 219 D N -0.040 120.358 120.400 -0.004 0.000 2.384 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.222 219 D C 0.227 176.532 176.300 0.007 0.000 0.976 219 D CA 0.547 54.538 54.000 -0.015 0.000 0.915 219 D CB -0.826 39.929 40.800 -0.074 0.000 0.896 219 D HN 0.259 nan 8.370 nan 0.000 0.523 220 N N -0.593 118.124 118.700 0.029 0.000 2.735 220 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 220 N C -0.876 174.624 175.510 -0.017 0.000 1.083 220 N CA 0.510 53.567 53.050 0.011 0.000 0.703 220 N CB -0.726 37.772 38.487 0.018 0.000 1.005 220 N HN 0.080 nan 8.380 nan 0.000 0.550 221 K N 0.982 121.352 120.400 -0.050 0.000 2.472 221 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 221 K C 0.058 176.612 176.600 -0.078 0.000 1.028 221 K CA 0.644 56.853 56.287 -0.130 0.000 1.045 221 K CB -0.192 32.130 32.500 -0.297 0.000 0.902 221 K HN 0.415 nan 8.250 nan 0.000 0.478 222 T N -0.047 114.474 114.554 -0.055 0.000 2.932 222 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 222 T C 0.058 174.769 174.700 0.018 0.000 1.039 222 T CA -0.894 61.197 62.100 -0.015 0.000 1.024 222 T CB 1.608 70.478 68.868 0.003 0.000 1.090 222 T HN 0.297 nan 8.240 nan 0.000 0.496 223 V N -1.652 118.289 119.914 0.045 0.000 3.159 223 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 223 V C -1.278 174.856 176.094 0.067 0.000 1.190 223 V CA -1.273 61.079 62.300 0.087 0.000 1.037 223 V CB 1.818 33.736 31.823 0.159 0.000 1.060 223 V HN 0.976 nan 8.190 nan 0.000 0.437 224 D N 1.599 122.042 120.400 0.071 0.000 2.336 224 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 224 D C 1.470 177.811 176.300 0.068 0.000 1.213 224 D CA 0.695 54.730 54.000 0.059 0.000 0.870 224 D CB 1.574 42.406 40.800 0.052 0.000 1.076 224 D HN 0.888 nan 8.370 nan 0.000 0.483 225 S N 3.888 119.631 115.700 0.072 0.000 2.400 225 S HA -0.290 4.180 4.470 -0.000 0.000 0.232 225 S C 1.637 176.265 174.600 0.047 0.000 1.025 225 S CA 1.087 59.329 58.200 0.069 0.000 0.993 225 S CB -0.390 62.866 63.200 0.094 0.000 0.808 225 S HN 0.691 nan 8.310 nan 0.000 0.478 226 K N 1.400 121.836 120.400 0.060 0.000 2.366 226 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 226 K C 1.804 178.409 176.600 0.009 0.000 1.044 226 K CA 1.231 57.532 56.287 0.023 0.000 0.973 226 K CB -0.215 32.312 32.500 0.043 0.000 0.767 226 K HN 0.558 nan 8.250 nan 0.000 0.475 227 S N -0.313 115.400 115.700 0.022 0.000 2.589 227 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 227 S C 0.499 175.109 174.600 0.017 0.000 1.051 227 S CA -0.572 57.637 58.200 0.014 0.000 0.978 227 S CB 0.263 63.477 63.200 0.022 0.000 0.929 227 S HN 0.081 nan 8.310 nan 0.000 0.523 228 V N 2.567 122.502 119.914 0.035 0.000 2.811 228 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 228 V C -0.590 175.504 176.094 0.001 0.000 1.063 228 V CA 0.092 62.422 62.300 0.051 0.000 1.088 228 V CB 1.087 32.985 31.823 0.124 0.000 0.982 228 V HN 0.439 nan 8.190 nan 0.000 0.485 229 K N 5.906 126.289 120.400 -0.027 0.000 2.318 229 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 229 K C -1.317 175.169 176.600 -0.190 0.000 0.942 229 K CA -0.600 55.627 56.287 -0.100 0.000 0.808 229 K CB 2.330 34.782 32.500 -0.081 0.000 1.189 229 K HN 0.543 nan 8.250 nan 0.000 0.428 230 I N 1.662 122.061 120.570 -0.284 0.000 2.509 230 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 230 I C -0.741 175.185 176.117 -0.319 0.000 1.020 230 I CA -0.641 60.386 61.300 -0.455 0.000 1.088 230 I CB 2.162 39.810 38.000 -0.587 0.000 1.267 230 I HN 0.487 nan 8.210 nan 0.000 0.430 231 E N 4.843 124.881 120.200 -0.270 0.000 2.224 231 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 231 E C -1.419 175.088 176.600 -0.155 0.000 0.878 231 E CA -0.660 55.668 56.400 -0.120 0.000 0.759 231 E CB 3.087 32.815 29.700 0.046 0.000 1.164 231 E HN 0.202 nan 8.360 nan 0.000 0.414 232 V N 3.689 123.486 119.914 -0.195 0.000 2.347 232 V HA 0.212 4.332 4.120 -0.000 0.000 0.280 232 V C -0.916 174.965 176.094 -0.356 0.000 1.021 232 V CA -0.671 61.496 62.300 -0.222 0.000 0.847 232 V CB 0.623 32.352 31.823 -0.157 0.000 0.990 232 V HN 0.645 nan 8.190 nan 0.000 0.444 233 H N 5.245 123.986 119.070 -0.548 0.000 2.541 233 H HA 0.683 5.239 4.556 -0.000 0.000 0.316 233 H C -0.334 174.734 175.328 -0.434 0.000 1.043 233 H CA -0.205 55.508 56.048 -0.558 0.000 1.232 233 H CB 0.935 30.101 29.762 -0.993 0.000 1.406 233 H HN 0.505 nan 8.280 nan 0.000 0.469 234 L N 1.954 123.056 121.223 -0.202 0.000 2.286 234 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 234 L C -0.009 176.854 176.870 -0.012 0.000 1.012 234 L CA -1.013 53.713 54.840 -0.190 0.000 0.818 234 L CB 2.163 43.885 42.059 -0.562 0.000 1.337 234 L HN 0.639 nan 8.230 nan 0.000 0.438 235 T N -2.863 111.754 114.554 0.105 0.000 2.956 235 T HA 0.503 4.853 4.350 -0.000 0.000 0.312 235 T C -0.470 174.376 174.700 0.243 0.000 1.151 235 T CA -0.771 61.424 62.100 0.158 0.000 1.024 235 T CB 1.620 70.556 68.868 0.113 0.000 1.140 235 T HN 0.666 nan 8.240 nan 0.000 0.473 236 T N 0.194 114.861 114.554 0.188 0.000 2.913 236 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 236 T C 1.314 176.058 174.700 0.073 0.000 1.008 236 T CA -0.943 61.221 62.100 0.108 0.000 1.067 236 T CB 1.842 70.736 68.868 0.043 0.000 0.996 236 T HN 0.837 nan 8.240 nan 0.000 0.513 237 K N 1.603 122.031 120.400 0.046 0.000 2.015 237 K HA -0.291 4.029 4.320 -0.000 0.000 0.216 237 K C 1.838 178.460 176.600 0.037 0.000 1.052 237 K CA 2.638 58.952 56.287 0.044 0.000 0.937 237 K CB -0.270 32.248 32.500 0.030 0.000 0.719 237 K HN 0.855 nan 8.250 nan 0.000 0.446 238 N N -1.565 117.150 118.700 0.025 0.000 2.333 238 N HA 0.141 4.881 4.740 -0.000 0.000 0.183 238 N C 0.665 176.190 175.510 0.025 0.000 1.030 238 N CA 0.695 53.758 53.050 0.022 0.000 0.867 238 N CB 0.311 38.806 38.487 0.013 0.000 1.027 238 N HN 0.351 nan 8.380 nan 0.000 0.435 239 G N 0.000 108.815 108.800 0.024 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 45.118 45.100 0.029 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925