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 1klu_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSXXXX 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 0.000 176.614 176.600 0.024 0.000 1.382 1 E CA 0.000 56.409 56.400 0.014 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 S N -0.164 115.560 115.700 0.040 0.000 2.600 2 S HA 0.411 4.881 4.470 -0.000 0.000 0.265 2 S C 0.581 175.220 174.600 0.065 0.000 1.325 2 S CA 0.101 58.341 58.200 0.067 0.000 1.002 2 S CB 1.034 64.287 63.200 0.088 0.000 0.921 2 S HN 0.966 nan 8.310 nan 0.000 0.554 3 Q N 1.063 120.914 119.800 0.085 0.000 2.300 3 Q HA 0.197 4.537 4.340 -0.000 0.000 0.280 3 Q C -2.431 173.663 176.000 0.156 0.000 1.033 3 Q CA -1.459 54.392 55.803 0.080 0.000 0.903 3 Q CB -0.089 28.656 28.738 0.010 0.000 1.195 3 Q HN 0.400 nan 8.270 nan 0.000 0.386 4 P HA 0.006 nan 4.420 nan 0.000 0.267 4 P C -1.113 176.303 177.300 0.194 0.000 1.205 4 P CA -0.027 63.145 63.100 0.119 0.000 0.765 4 P CB 0.513 32.257 31.700 0.074 0.000 0.828 5 D N 3.992 124.382 120.400 -0.016 0.000 2.419 5 D HA 0.057 4.697 4.640 -0.000 0.000 0.236 5 D C -1.839 174.162 176.300 -0.498 0.000 1.165 5 D CA -0.735 53.058 54.000 -0.346 0.000 0.882 5 D CB -0.308 40.266 40.800 -0.376 0.000 1.201 5 D HN 0.303 nan 8.370 nan 0.000 0.443 6 P HA 0.126 nan 4.420 nan 0.000 0.279 6 P C -0.571 176.394 177.300 -0.558 0.000 1.239 6 P CA -0.479 62.069 63.100 -0.920 0.000 0.789 6 P CB 0.820 31.481 31.700 -1.731 0.000 0.933 7 M N 3.677 123.095 119.600 -0.303 0.000 2.444 7 M HA 0.268 4.748 4.480 -0.000 0.000 0.319 7 M C -1.458 174.754 176.300 -0.147 0.000 1.183 7 M CA -2.696 52.493 55.300 -0.184 0.000 1.032 7 M CB 0.648 33.186 32.600 -0.103 0.000 1.569 7 M HN 0.122 nan 8.290 nan 0.000 0.468 8 P HA -0.210 nan 4.420 nan 0.000 0.217 8 P C 0.352 177.643 177.300 -0.015 0.000 1.162 8 P CA 1.731 64.807 63.100 -0.039 0.000 0.901 8 P CB 0.158 31.850 31.700 -0.013 0.000 0.793 9 D N -1.335 119.060 120.400 -0.009 0.000 2.265 9 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 9 D C 1.143 177.460 176.300 0.029 0.000 0.977 9 D CA 1.015 55.026 54.000 0.018 0.000 0.871 9 D CB -0.698 40.112 40.800 0.016 0.000 0.925 9 D HN 0.256 nan 8.370 nan 0.000 0.485 10 D N -0.338 120.057 120.400 -0.007 0.000 2.363 10 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 10 D C 0.289 176.600 176.300 0.017 0.000 0.994 10 D CA 0.276 54.285 54.000 0.014 0.000 0.890 10 D CB 0.247 41.031 40.800 -0.026 0.000 0.906 10 D HN 0.252 nan 8.370 nan 0.000 0.530 11 L N 0.316 121.540 121.223 0.001 0.000 2.329 11 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 11 L C 0.294 177.249 176.870 0.142 0.000 1.014 11 L CA -0.807 54.046 54.840 0.023 0.000 0.814 11 L CB 1.684 43.748 42.059 0.007 0.000 1.257 11 L HN -0.089 nan 8.230 nan 0.000 0.424 12 H N 1.666 120.823 119.070 0.146 0.000 2.815 12 H HA 0.113 4.669 4.556 -0.000 0.000 0.350 12 H C -0.646 174.753 175.328 0.119 0.000 1.080 12 H CA -0.359 55.769 56.048 0.132 0.000 1.433 12 H CB 0.804 30.650 29.762 0.141 0.000 1.432 12 H HN 0.279 nan 8.280 nan 0.000 0.592 13 K N 0.989 121.531 120.400 0.237 0.000 2.206 13 K HA 0.076 4.396 4.320 -0.000 0.000 0.264 13 K C 0.797 177.500 176.600 0.171 0.000 0.967 13 K CA -0.397 55.993 56.287 0.173 0.000 0.844 13 K CB 1.588 34.168 32.500 0.132 0.000 1.099 13 K HN 0.632 nan 8.250 nan 0.000 0.441 14 S N 0.427 116.226 115.700 0.164 0.000 2.419 14 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 14 S C 1.663 176.368 174.600 0.175 0.000 1.016 14 S CA 1.371 59.678 58.200 0.180 0.000 0.974 14 S CB -0.383 62.914 63.200 0.163 0.000 0.786 14 S HN 0.573 nan 8.310 nan 0.000 0.492 15 S N 1.673 117.447 115.700 0.124 0.000 2.474 15 S HA -0.000 4.470 4.470 -0.000 0.000 0.235 15 S C 1.397 176.046 174.600 0.080 0.000 0.997 15 S CA 0.698 58.950 58.200 0.086 0.000 0.949 15 S CB -0.497 62.742 63.200 0.066 0.000 0.766 15 S HN 0.724 nan 8.310 nan 0.000 0.517 16 E N -0.192 120.075 120.200 0.111 0.000 2.474 16 E HA 0.230 4.580 4.350 -0.000 0.000 0.195 16 E C -0.581 176.095 176.600 0.127 0.000 1.039 16 E CA -0.291 56.166 56.400 0.095 0.000 0.881 16 E CB 0.195 29.952 29.700 0.096 0.000 0.970 16 E HN 0.618 nan 8.360 nan 0.000 0.486 17 F N 1.854 121.802 119.950 -0.004 0.000 2.385 17 F HA 0.158 4.685 4.527 -0.000 0.000 0.360 17 F C 0.925 176.710 175.800 -0.026 0.000 1.122 17 F CA -0.532 57.455 58.000 -0.022 0.000 1.090 17 F CB 1.181 40.156 39.000 -0.042 0.000 1.150 17 F HN -0.217 nan 8.300 nan 0.000 0.472 18 T N 1.652 115.808 114.554 -0.662 0.000 3.092 18 T HA 0.383 4.733 4.350 -0.000 0.000 0.258 18 T C 0.973 175.218 174.700 -0.758 0.000 1.031 18 T CA 0.141 61.915 62.100 -0.543 0.000 0.925 18 T CB -0.317 68.389 68.868 -0.270 0.000 1.036 18 T HN 0.628 nan 8.240 nan 0.000 0.544 19 G N 1.146 109.009 108.800 -1.563 0.000 2.485 19 G HA2 0.450 4.410 3.960 -0.000 0.000 0.260 19 G HA3 0.450 4.410 3.960 -0.000 0.000 0.260 19 G C -0.611 173.958 174.900 -0.553 0.000 1.459 19 G CA -0.528 44.004 45.100 -0.948 0.000 1.060 19 G HN 0.302 nan 8.290 nan 0.000 0.546 20 T N 1.046 115.522 114.554 -0.130 0.000 2.753 20 T HA 0.180 4.530 4.350 -0.000 0.000 0.297 20 T C 1.206 175.918 174.700 0.021 0.000 0.981 20 T CA -0.309 61.688 62.100 -0.172 0.000 0.956 20 T CB 1.319 69.999 68.868 -0.313 0.000 0.936 20 T HN 0.355 nan 8.240 nan 0.000 0.463 21 M N 3.449 123.060 119.600 0.019 0.000 2.446 21 M HA 0.077 4.557 4.480 -0.000 0.000 0.263 21 M C 2.143 178.357 176.300 -0.144 0.000 1.066 21 M CA 1.260 56.532 55.300 -0.047 0.000 1.087 21 M CB -0.712 31.899 32.600 0.018 0.000 1.406 21 M HN 0.717 nan 8.290 nan 0.000 0.459 22 G N -0.101 108.594 108.800 -0.174 0.000 2.479 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 22 G C 1.377 176.300 174.900 0.039 0.000 1.115 22 G CA 0.849 45.937 45.100 -0.021 0.000 0.757 22 G HN 0.507 nan 8.290 nan 0.000 0.560 23 N N -0.217 118.481 118.700 -0.002 0.000 2.457 23 N HA -0.005 4.735 4.740 -0.000 0.000 0.180 23 N C 1.913 177.497 175.510 0.124 0.000 1.050 23 N CA 0.821 53.944 53.050 0.122 0.000 0.906 23 N CB 0.078 38.703 38.487 0.229 0.000 0.968 23 N HN 0.387 nan 8.380 nan 0.000 0.445 24 M N 1.034 120.461 119.600 -0.289 0.000 2.429 24 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 24 M C 1.897 178.028 176.300 -0.283 0.000 1.120 24 M CA 1.366 56.314 55.300 -0.586 0.000 1.173 24 M CB -0.107 31.720 32.600 -1.287 0.000 1.343 24 M HN -0.176 nan 8.290 nan 0.000 0.464 25 K N -0.939 119.346 120.400 -0.192 0.000 2.063 25 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 25 K C 2.120 178.835 176.600 0.191 0.000 1.048 25 K CA 1.961 58.323 56.287 0.124 0.000 0.928 25 K CB -0.662 31.966 32.500 0.213 0.000 0.713 25 K HN 0.481 nan 8.250 nan 0.000 0.442 26 Y N 1.683 121.998 120.300 0.025 0.000 2.139 26 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 26 Y C 1.635 177.394 175.900 -0.235 0.000 1.179 26 Y CA 1.851 59.923 58.100 -0.047 0.000 1.161 26 Y CB -0.306 38.128 38.460 -0.044 0.000 0.970 26 Y HN 0.049 nan 8.280 nan 0.000 0.511 27 L N -1.380 119.684 121.223 -0.265 0.000 2.362 27 L HA -0.201 4.139 4.340 -0.000 0.000 0.219 27 L C 1.115 177.730 176.870 -0.426 0.000 1.134 27 L CA 1.264 55.822 54.840 -0.471 0.000 0.807 27 L CB -0.443 41.474 42.059 -0.237 0.000 0.927 27 L HN 0.310 nan 8.230 nan 0.000 0.447 28 Y N -2.814 117.564 120.300 0.130 0.000 2.432 28 Y HA 0.156 4.706 4.550 -0.000 0.000 0.252 28 Y C 0.650 176.703 175.900 0.255 0.000 1.097 28 Y CA -0.892 57.368 58.100 0.268 0.000 1.250 28 Y CB 0.503 39.172 38.460 0.349 0.000 1.245 28 Y HN -0.080 nan 8.280 nan 0.000 0.522 29 D N 1.885 122.464 120.400 0.298 0.000 2.402 29 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 29 D C -0.262 176.173 176.300 0.225 0.000 1.226 29 D CA 0.370 54.520 54.000 0.249 0.000 0.918 29 D CB -0.233 40.690 40.800 0.205 0.000 1.043 29 D HN 0.210 nan 8.370 nan 0.000 0.506 30 D N 2.719 123.283 120.400 0.273 0.000 2.697 30 D HA -0.306 4.334 4.640 -0.000 0.000 0.235 30 D C -1.283 175.134 176.300 0.194 0.000 1.167 30 D CA 1.022 55.181 54.000 0.266 0.000 0.656 30 D CB -1.419 39.489 40.800 0.180 0.000 1.025 30 D HN 0.626 nan 8.370 nan 0.000 0.419 31 H N 0.715 119.858 119.070 0.121 0.000 2.840 31 H HA 0.588 5.144 4.556 -0.000 0.000 0.340 31 H C -1.006 174.355 175.328 0.055 0.000 1.004 31 H CA -0.452 55.553 56.048 -0.072 0.000 1.288 31 H CB 0.629 30.261 29.762 -0.216 0.000 1.607 31 H HN 0.189 nan 8.280 nan 0.000 0.522 32 Y N 1.278 121.317 120.300 -0.436 0.000 2.786 32 Y HA 0.423 4.973 4.550 -0.000 0.000 0.365 32 Y C -2.450 173.193 175.900 -0.428 0.000 1.171 32 Y CA -1.336 56.498 58.100 -0.443 0.000 1.214 32 Y CB -0.090 38.123 38.460 -0.413 0.000 1.411 32 Y HN 0.363 nan 8.280 nan 0.000 0.485 33 V N 2.429 122.191 119.914 -0.254 0.000 2.483 33 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 33 V C -0.484 175.495 176.094 -0.190 0.000 1.035 33 V CA -0.117 62.066 62.300 -0.195 0.000 0.896 33 V CB 1.478 33.159 31.823 -0.236 0.000 0.986 33 V HN 0.825 nan 8.190 nan 0.000 0.447 34 S N 3.404 119.067 115.700 -0.063 0.000 2.614 34 S HA 0.869 5.339 4.470 -0.000 0.000 0.275 34 S C -0.833 173.789 174.600 0.037 0.000 1.161 34 S CA 0.119 58.308 58.200 -0.018 0.000 0.969 34 S CB 1.450 64.716 63.200 0.109 0.000 1.059 34 S HN 1.276 nan 8.310 nan 0.000 0.482 35 A N 3.152 125.989 122.820 0.029 0.000 2.549 35 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 35 A C -0.730 176.883 177.584 0.048 0.000 1.061 35 A CA -0.672 51.379 52.037 0.024 0.000 0.690 35 A CB 1.932 20.916 19.000 -0.026 0.000 1.287 35 A HN 0.647 nan 8.150 nan 0.000 0.402 36 T N 1.353 115.938 114.554 0.053 0.000 2.848 36 T HA 0.559 4.908 4.350 -0.000 0.000 0.285 36 T C -0.417 174.268 174.700 -0.025 0.000 0.995 36 T CA -0.467 61.682 62.100 0.081 0.000 0.970 36 T CB 1.066 69.999 68.868 0.109 0.000 0.976 36 T HN 0.786 nan 8.240 nan 0.000 0.441 37 K N 1.635 121.974 120.400 -0.102 0.000 3.939 37 K HA -0.107 4.213 4.320 -0.000 0.000 0.281 37 K C -0.462 176.079 176.600 -0.097 0.000 0.981 37 K CA 0.075 56.182 56.287 -0.301 0.000 0.833 37 K CB -1.410 30.790 32.500 -0.500 0.000 1.501 37 K HN 0.553 nan 8.250 nan 0.000 0.445 38 V N -1.802 118.110 119.914 -0.003 0.000 3.130 38 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 38 V C -0.569 175.645 176.094 0.200 0.000 1.158 38 V CA -1.001 61.352 62.300 0.089 0.000 1.029 38 V CB 2.178 34.074 31.823 0.121 0.000 1.057 38 V HN 0.344 nan 8.190 nan 0.000 0.436 39 K N 1.273 121.811 120.400 0.231 0.000 2.422 39 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 39 K C -0.061 176.557 176.600 0.030 0.000 0.933 39 K CA -0.102 56.303 56.287 0.197 0.000 0.798 39 K CB 2.296 34.844 32.500 0.080 0.000 1.238 39 K HN 1.253 nan 8.250 nan 0.000 0.428 40 S N 1.473 117.000 115.700 -0.289 0.000 2.568 40 S HA 0.056 4.526 4.470 -0.000 0.000 0.282 40 S C 0.905 175.315 174.600 -0.316 0.000 1.338 40 S CA -0.130 57.617 58.200 -0.756 0.000 1.045 40 S CB 0.973 63.718 63.200 -0.759 0.000 0.873 40 S HN 0.590 nan 8.310 nan 0.000 0.516 41 V N -2.006 117.741 119.914 -0.279 0.000 3.556 41 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 41 V C 0.075 176.098 176.094 -0.119 0.000 1.422 41 V CA 0.361 62.579 62.300 -0.137 0.000 1.038 41 V CB -0.530 31.249 31.823 -0.074 0.000 0.850 41 V HN 0.875 nan 8.190 nan 0.000 0.437 42 D N -0.865 119.435 120.400 -0.166 0.000 2.779 42 D HA 0.589 5.229 4.640 -0.000 0.000 0.331 42 D C -1.454 174.753 176.300 -0.156 0.000 1.331 42 D CA 0.368 54.297 54.000 -0.119 0.000 0.866 42 D CB 1.932 42.696 40.800 -0.060 0.000 1.409 42 D HN 0.177 nan 8.370 nan 0.000 0.486 43 S N 0.312 115.942 115.700 -0.117 0.000 2.584 43 S HA 0.317 4.787 4.470 -0.000 0.000 0.280 43 S C -0.614 173.922 174.600 -0.107 0.000 1.162 43 S CA -0.628 57.491 58.200 -0.135 0.000 0.951 43 S CB 0.354 63.475 63.200 -0.131 0.000 1.108 43 S HN 0.420 nan 8.310 nan 0.000 0.464 44 F N 4.661 124.428 119.950 -0.304 0.000 2.092 44 F HA 0.482 5.009 4.527 -0.000 0.000 0.286 44 F C 0.212 175.702 175.800 -0.517 0.000 1.116 44 F CA 0.659 58.429 58.000 -0.382 0.000 1.185 44 F CB 0.173 38.940 39.000 -0.388 0.000 1.034 44 F HN 0.600 nan 8.300 nan 0.000 0.479 45 F N 0.763 120.401 119.950 -0.520 0.000 2.509 45 F HA 0.233 4.760 4.527 -0.000 0.000 0.334 45 F C 1.312 176.684 175.800 -0.713 0.000 1.060 45 F CA -1.050 56.431 58.000 -0.865 0.000 0.997 45 F CB 1.172 39.250 39.000 -1.536 0.000 1.271 45 F HN -0.165 nan 8.300 nan 0.000 0.488 46 K N -0.146 120.073 120.400 -0.303 0.000 2.442 46 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 46 K C 0.691 177.306 176.600 0.025 0.000 1.044 46 K CA 1.462 57.696 56.287 -0.089 0.000 0.948 46 K CB -0.320 32.208 32.500 0.046 0.000 0.762 46 K HN 0.821 nan 8.250 nan 0.000 0.472 47 W N 2.192 123.565 121.300 0.121 0.000 3.239 47 W HA 0.280 4.940 4.660 -0.000 0.000 0.348 47 W C -0.827 175.760 176.519 0.113 0.000 1.183 47 W CA -0.660 56.747 57.345 0.103 0.000 1.819 47 W CB -0.055 29.459 29.460 0.090 0.000 1.091 47 W HN 0.053 nan 8.180 nan 0.000 0.629 48 D N 0.397 120.741 120.400 -0.094 0.000 2.477 48 D HA 0.666 5.306 4.640 -0.000 0.000 0.234 48 D C -1.107 175.152 176.300 -0.069 0.000 1.048 48 D CA -0.677 53.304 54.000 -0.032 0.000 0.959 48 D CB 1.734 42.470 40.800 -0.106 0.000 1.408 48 D HN 0.037 nan 8.370 nan 0.000 0.496 49 L N 0.104 121.287 121.223 -0.067 0.000 2.422 49 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 49 L C -0.821 175.908 176.870 -0.235 0.000 0.984 49 L CA -1.051 53.699 54.840 -0.150 0.000 0.819 49 L CB 2.074 44.083 42.059 -0.083 0.000 1.330 49 L HN 0.423 nan 8.230 nan 0.000 0.410 50 I N 1.760 122.112 120.570 -0.363 0.000 2.404 50 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 50 I C -1.142 174.732 176.117 -0.405 0.000 0.992 50 I CA -0.491 60.608 61.300 -0.335 0.000 1.149 50 I CB 1.525 39.346 38.000 -0.299 0.000 1.315 50 I HN 0.368 nan 8.210 nan 0.000 0.446 51 Y N 3.590 123.831 120.300 -0.098 0.000 2.524 51 Y HA 0.382 4.932 4.550 -0.000 0.000 0.344 51 Y C 0.152 176.052 175.900 0.000 0.000 1.012 51 Y CA -1.052 57.025 58.100 -0.039 0.000 1.068 51 Y CB 1.319 39.757 38.460 -0.037 0.000 1.249 51 Y HN 0.402 nan 8.280 nan 0.000 0.468 52 N N 3.049 121.853 118.700 0.173 0.000 2.469 52 N HA 0.392 5.132 4.740 -0.000 0.000 0.239 52 N C -1.303 174.291 175.510 0.141 0.000 1.053 52 N CA 0.143 53.270 53.050 0.129 0.000 0.937 52 N CB 0.274 38.810 38.487 0.081 0.000 1.163 52 N HN 0.531 nan 8.380 nan 0.000 0.509 53 I N 0.886 121.554 120.570 0.163 0.000 2.512 53 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 53 I C -0.140 176.079 176.117 0.170 0.000 1.069 53 I CA -0.491 60.901 61.300 0.154 0.000 1.056 53 I CB 1.875 39.973 38.000 0.164 0.000 1.229 53 I HN 0.096 nan 8.210 nan 0.000 0.429 54 S N 3.035 118.748 115.700 0.020 0.000 2.578 54 S HA 0.185 4.655 4.470 -0.000 0.000 0.283 54 S C -0.353 174.023 174.600 -0.374 0.000 1.195 54 S CA -0.453 57.651 58.200 -0.159 0.000 1.050 54 S CB 1.336 64.471 63.200 -0.109 0.000 1.012 54 S HN 0.582 nan 8.310 nan 0.000 0.511 55 D N 2.415 122.337 120.400 -0.797 0.000 2.398 55 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 55 D C 1.127 177.226 176.300 -0.334 0.000 1.287 55 D CA -0.164 53.365 54.000 -0.786 0.000 0.992 55 D CB 0.313 40.540 40.800 -0.956 0.000 1.071 55 D HN 0.286 nan 8.370 nan 0.000 0.514 56 K N 3.771 124.045 120.400 -0.209 0.000 2.044 56 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 56 K C 1.463 177.999 176.600 -0.107 0.000 1.049 56 K CA 1.181 57.397 56.287 -0.120 0.000 0.927 56 K CB -0.365 32.093 32.500 -0.070 0.000 0.713 56 K HN 0.404 nan 8.250 nan 0.000 0.443 57 K N 0.714 121.044 120.400 -0.116 0.000 1.981 57 K HA -0.074 4.246 4.320 -0.000 0.000 0.227 57 K C 1.565 178.121 176.600 -0.073 0.000 1.030 57 K CA 1.154 57.391 56.287 -0.084 0.000 1.042 57 K CB -0.163 32.285 32.500 -0.087 0.000 0.749 57 K HN 0.005 nan 8.250 nan 0.000 0.445 58 L N 1.261 122.439 121.223 -0.075 0.000 2.791 58 L HA 0.158 4.498 4.340 -0.000 0.000 0.239 58 L C -0.455 176.365 176.870 -0.083 0.000 1.203 58 L CA 0.278 55.083 54.840 -0.058 0.000 1.002 58 L CB -0.812 41.232 42.059 -0.025 0.000 1.295 58 L HN 0.364 nan 8.230 nan 0.000 0.504 59 K N 0.977 121.295 120.400 -0.137 0.000 3.451 59 K HA -0.251 4.069 4.320 -0.000 0.000 0.273 59 K C 0.355 176.878 176.600 -0.128 0.000 0.944 59 K CA 0.442 56.635 56.287 -0.156 0.000 0.734 59 K CB -2.013 30.430 32.500 -0.096 0.000 1.437 59 K HN 0.567 nan 8.250 nan 0.000 0.454 60 N N -0.365 118.247 118.700 -0.148 0.000 2.236 60 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 60 N C -0.304 175.318 175.510 0.187 0.000 1.114 60 N CA 0.019 53.081 53.050 0.020 0.000 0.859 60 N CB 0.308 38.862 38.487 0.113 0.000 0.982 60 N HN 0.515 nan 8.380 nan 0.000 0.493 61 Y N -2.001 118.339 120.300 0.065 0.000 2.687 61 Y HA 0.244 4.794 4.550 -0.000 0.000 0.338 61 Y C -1.550 174.372 175.900 0.036 0.000 1.189 61 Y CA -1.412 56.729 58.100 0.068 0.000 1.097 61 Y CB 0.438 38.964 38.460 0.110 0.000 1.342 61 Y HN -0.169 nan 8.280 nan 0.000 0.461 62 D N -0.615 119.918 120.400 0.221 0.000 2.516 62 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 62 D C -0.643 175.783 176.300 0.209 0.000 1.246 62 D CA -0.102 53.982 54.000 0.140 0.000 0.808 62 D CB 0.615 41.446 40.800 0.050 0.000 1.147 62 D HN 0.343 nan 8.370 nan 0.000 0.527 63 K N 0.789 121.356 120.400 0.279 0.000 2.471 63 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 63 K C -1.314 175.422 176.600 0.226 0.000 0.938 63 K CA -0.752 55.684 56.287 0.249 0.000 0.796 63 K CB 3.260 35.929 32.500 0.282 0.000 1.161 63 K HN -0.120 nan 8.250 nan 0.000 0.425 64 V N 2.825 122.798 119.914 0.098 0.000 2.531 64 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 64 V C -0.259 175.703 176.094 -0.220 0.000 1.034 64 V CA -0.937 61.307 62.300 -0.094 0.000 0.865 64 V CB 2.046 33.789 31.823 -0.133 0.000 0.995 64 V HN 0.580 nan 8.190 nan 0.000 0.424 65 K N 2.523 122.639 120.400 -0.474 0.000 2.235 65 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 65 K C -0.677 175.707 176.600 -0.360 0.000 0.980 65 K CA -0.203 55.709 56.287 -0.626 0.000 0.849 65 K CB 1.616 33.378 32.500 -1.230 0.000 1.098 65 K HN 0.732 nan 8.250 nan 0.000 0.445 66 T N 3.147 117.588 114.554 -0.188 0.000 2.792 66 T HA 0.255 4.605 4.350 -0.000 0.000 0.280 66 T C -1.021 173.655 174.700 -0.040 0.000 0.990 66 T CA -0.587 61.440 62.100 -0.121 0.000 0.960 66 T CB 0.900 69.748 68.868 -0.033 0.000 0.939 66 T HN 0.648 nan 8.240 nan 0.000 0.439 67 E N 3.757 123.936 120.200 -0.034 0.000 2.249 67 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 67 E C -0.493 176.325 176.600 0.364 0.000 1.016 67 E CA -0.535 56.004 56.400 0.232 0.000 0.830 67 E CB 1.411 31.303 29.700 0.319 0.000 1.081 67 E HN 0.535 nan 8.360 nan 0.000 0.395 68 L N 2.772 124.241 121.223 0.409 0.000 2.313 68 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 68 L C 1.050 178.067 176.870 0.245 0.000 1.010 68 L CA -0.709 54.310 54.840 0.297 0.000 0.814 68 L CB 0.748 42.956 42.059 0.250 0.000 1.304 68 L HN 0.523 nan 8.230 nan 0.000 0.441 69 L N 1.444 122.742 121.223 0.125 0.000 2.127 69 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 69 L C 0.369 177.232 176.870 -0.012 0.000 1.089 69 L CA 1.793 56.642 54.840 0.015 0.000 0.757 69 L CB -0.559 41.495 42.059 -0.007 0.000 0.899 69 L HN 0.978 nan 8.230 nan 0.000 0.434 70 N N -4.148 114.608 118.700 0.093 0.000 3.020 70 N HA 0.083 4.822 4.740 -0.000 0.000 0.248 70 N C 0.270 175.909 175.510 0.214 0.000 1.480 70 N CA -0.235 52.882 53.050 0.111 0.000 0.874 70 N CB 0.159 38.671 38.487 0.041 0.000 1.433 70 N HN -0.019 nan 8.380 nan 0.000 0.530 71 E N -0.646 119.678 120.200 0.207 0.000 2.077 71 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 71 E C 0.138 176.813 176.600 0.124 0.000 0.989 71 E CA 1.590 58.103 56.400 0.188 0.000 0.800 71 E CB -0.115 29.677 29.700 0.153 0.000 0.746 71 E HN 0.541 nan 8.360 nan 0.000 0.452 72 D N 0.445 120.899 120.400 0.090 0.000 2.123 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 72 D C 1.989 178.332 176.300 0.072 0.000 0.992 72 D CA 0.658 54.694 54.000 0.059 0.000 0.833 72 D CB -0.180 40.641 40.800 0.035 0.000 0.954 72 D HN 0.171 nan 8.370 nan 0.000 0.455 73 L N 0.958 122.249 121.223 0.114 0.000 2.046 73 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 73 L C 2.339 179.355 176.870 0.242 0.000 1.077 73 L CA 1.445 56.392 54.840 0.178 0.000 0.747 73 L CB -0.871 41.306 42.059 0.196 0.000 0.896 73 L HN -0.052 nan 8.230 nan 0.000 0.432 74 A N -1.101 121.842 122.820 0.205 0.000 1.902 74 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 74 A C 2.337 180.002 177.584 0.134 0.000 1.181 74 A CA 1.718 53.869 52.037 0.189 0.000 0.623 74 A CB -0.421 18.669 19.000 0.150 0.000 0.818 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 K N -0.278 120.173 120.400 0.085 0.000 2.063 75 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 75 K C 2.225 178.827 176.600 0.003 0.000 1.048 75 K CA 1.674 57.983 56.287 0.037 0.000 0.928 75 K CB -0.183 32.330 32.500 0.022 0.000 0.713 75 K HN 0.516 nan 8.250 nan 0.000 0.442 76 K N 0.334 120.712 120.400 -0.036 0.000 2.044 76 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 76 K C 1.600 178.031 176.600 -0.280 0.000 1.049 76 K CA 1.816 57.976 56.287 -0.212 0.000 0.927 76 K CB -0.090 32.189 32.500 -0.368 0.000 0.713 76 K HN 0.205 nan 8.250 nan 0.000 0.443 77 Y N 0.283 120.617 120.300 0.056 0.000 2.462 77 Y HA 0.105 4.655 4.550 -0.000 0.000 0.261 77 Y C 2.053 177.995 175.900 0.071 0.000 1.146 77 Y CA 0.136 58.282 58.100 0.078 0.000 1.283 77 Y CB 0.173 38.702 38.460 0.114 0.000 1.090 77 Y HN 0.059 nan 8.280 nan 0.000 0.526 78 K N 0.784 121.272 120.400 0.147 0.000 2.052 78 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 78 K C 0.125 176.749 176.600 0.040 0.000 1.053 78 K CA 2.216 58.538 56.287 0.058 0.000 0.934 78 K CB -0.147 32.364 32.500 0.018 0.000 0.717 78 K HN 0.206 nan 8.250 nan 0.000 0.450 79 D N 1.037 121.460 120.400 0.039 0.000 2.722 79 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 79 D C -0.578 175.755 176.300 0.054 0.000 1.249 79 D CA 0.242 54.261 54.000 0.031 0.000 0.830 79 D CB 0.406 41.212 40.800 0.010 0.000 1.025 79 D HN 0.300 nan 8.370 nan 0.000 0.486 80 E N 0.035 120.299 120.200 0.106 0.000 2.244 80 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 80 E C -0.471 176.225 176.600 0.160 0.000 0.914 80 E CA -0.972 55.503 56.400 0.126 0.000 0.794 80 E CB 3.054 32.847 29.700 0.154 0.000 1.210 80 E HN -0.172 nan 8.360 nan 0.000 0.414 81 V N 2.974 122.968 119.914 0.134 0.000 2.455 81 V HA 0.174 4.294 4.120 -0.000 0.000 0.273 81 V C 0.334 176.534 176.094 0.176 0.000 1.045 81 V CA -0.139 62.233 62.300 0.119 0.000 0.976 81 V CB 0.451 32.313 31.823 0.065 0.000 0.993 81 V HN 0.450 nan 8.190 nan 0.000 0.475 82 V N 1.852 121.866 119.914 0.166 0.000 3.158 82 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 82 V C -1.062 175.090 176.094 0.097 0.000 1.181 82 V CA -0.974 61.422 62.300 0.160 0.000 1.054 82 V CB 2.662 34.558 31.823 0.121 0.000 1.085 82 V HN 0.616 nan 8.190 nan 0.000 0.446 83 D N 0.393 120.844 120.400 0.085 0.000 2.252 83 D HA 0.741 5.381 4.640 -0.000 0.000 0.245 83 D C -0.984 175.280 176.300 -0.060 0.000 1.009 83 D CA -0.119 53.925 54.000 0.074 0.000 0.870 83 D CB 2.324 43.230 40.800 0.177 0.000 1.251 83 D HN 0.560 nan 8.370 nan 0.000 0.460 84 V N 1.938 121.805 119.914 -0.078 0.000 2.656 84 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 84 V C -1.238 174.862 176.094 0.010 0.000 1.051 84 V CA -0.791 61.427 62.300 -0.137 0.000 0.893 84 V CB 2.018 33.650 31.823 -0.317 0.000 0.999 84 V HN 0.537 nan 8.190 nan 0.000 0.426 85 Y N 2.181 122.417 120.300 -0.108 0.000 2.348 85 Y HA 0.699 5.249 4.550 -0.000 0.000 0.321 85 Y C -0.028 175.817 175.900 -0.090 0.000 1.163 85 Y CA 0.109 58.171 58.100 -0.064 0.000 1.070 85 Y CB 2.003 40.420 38.460 -0.071 0.000 1.250 85 Y HN 0.921 nan 8.280 nan 0.000 0.425 86 G N 1.668 110.412 108.800 -0.094 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 -1.859 172.998 174.900 -0.072 0.000 1.425 86 G CA -0.846 44.233 45.100 -0.034 0.000 0.788 86 G HN 0.525 nan 8.290 nan 0.000 0.490 87 S N -0.634 115.065 115.700 -0.003 0.000 2.422 87 S HA 0.495 4.965 4.470 -0.000 0.000 0.298 87 S C 0.447 175.098 174.600 0.085 0.000 1.118 87 S CA -0.591 57.638 58.200 0.049 0.000 1.083 87 S CB -0.416 62.823 63.200 0.065 0.000 0.971 87 S HN 0.822 nan 8.310 nan 0.000 0.478 88 N N 3.052 121.732 118.700 -0.034 0.000 2.482 88 N HA 0.656 5.396 4.740 -0.000 0.000 0.279 88 N C -0.843 174.764 175.510 0.162 0.000 1.182 88 N CA -0.835 52.161 53.050 -0.091 0.000 0.969 88 N CB 0.658 38.863 38.487 -0.470 0.000 1.201 88 N HN 0.606 nan 8.380 nan 0.000 0.523 89 Y N -3.265 116.946 120.300 -0.149 0.000 2.605 89 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 89 Y C -0.791 174.925 175.900 -0.307 0.000 1.036 89 Y CA -1.173 56.904 58.100 -0.038 0.000 1.065 89 Y CB 0.992 39.484 38.460 0.053 0.000 1.288 89 Y HN 0.578 nan 8.280 nan 0.000 0.481 90 Y N 0.119 120.500 120.300 0.134 0.000 2.638 90 Y HA 0.298 4.848 4.550 -0.000 0.000 0.275 90 Y C 0.465 176.360 175.900 -0.009 0.000 1.122 90 Y CA -0.195 57.889 58.100 -0.028 0.000 1.266 90 Y CB 0.539 39.012 38.460 0.022 0.000 1.317 90 Y HN 0.361 nan 8.280 nan 0.000 0.501 91 V N 3.121 123.185 119.914 0.250 0.000 2.458 91 V HA -0.091 4.029 4.120 -0.000 0.000 0.287 91 V C 0.159 176.303 176.094 0.084 0.000 1.009 91 V CA 0.726 63.099 62.300 0.122 0.000 1.091 91 V CB -0.881 31.000 31.823 0.098 0.000 0.960 91 V HN 0.665 nan 8.190 nan 0.000 0.476 92 N N 1.302 119.904 118.700 -0.163 0.000 2.776 92 N HA -0.185 4.554 4.740 -0.000 0.000 0.250 92 N C 0.137 175.342 175.510 -0.508 0.000 1.112 92 N CA 0.595 53.386 53.050 -0.432 0.000 0.733 92 N CB -0.954 37.536 38.487 0.005 0.000 1.097 92 N HN 0.764 nan 8.380 nan 0.000 0.558 93 c N 1.693 119.978 118.600 -0.525 0.000 2.303 93 c HA 0.571 5.141 4.570 -0.000 0.000 0.341 93 c C -0.554 173.227 174.090 -0.516 0.000 1.244 93 c CA -0.325 55.759 56.329 -0.408 0.000 1.765 93 c CB -1.057 41.158 42.510 -0.491 0.000 2.379 93 c HN 0.263 nan 8.230 nan 0.000 0.530 94 Y N 5.910 126.214 120.300 0.008 0.000 2.457 94 Y HA 0.777 5.327 4.550 -0.000 0.000 0.343 94 Y C -0.128 175.613 175.900 -0.266 0.000 0.994 94 Y CA -1.028 56.988 58.100 -0.140 0.000 1.031 94 Y CB 1.377 39.783 38.460 -0.090 0.000 1.246 94 Y HN 0.786 nan 8.280 nan 0.000 0.449 95 F N -1.006 118.651 119.950 -0.489 0.000 2.767 95 F HA 0.534 5.061 4.527 -0.000 0.000 0.317 95 F C -0.845 174.654 175.800 -0.502 0.000 1.119 95 F CA -1.023 56.356 58.000 -1.034 0.000 0.971 95 F CB 0.500 38.999 39.000 -0.835 0.000 1.251 95 F HN 0.378 nan 8.300 nan 0.000 0.450 107 G N -0.272 108.561 108.800 0.055 0.000 2.599 107 G HA2 0.592 4.552 3.960 -0.000 0.000 0.264 107 G HA3 0.592 4.552 3.960 -0.000 0.000 0.264 107 G C -0.333 174.650 174.900 0.139 0.000 1.200 107 G CA -0.402 44.752 45.100 0.090 0.000 0.896 107 G HN 0.650 nan 8.290 nan 0.000 0.536 108 K N -0.692 119.767 120.400 0.097 0.000 2.385 108 K HA 0.669 4.989 4.320 -0.000 0.000 0.248 108 K C -0.756 175.859 176.600 0.026 0.000 0.955 108 K CA -0.626 55.691 56.287 0.049 0.000 0.816 108 K CB 2.480 34.797 32.500 -0.305 0.000 1.250 108 K HN 0.507 nan 8.250 nan 0.000 0.434 109 T N 0.113 114.581 114.554 -0.143 0.000 2.868 109 T HA 0.537 4.887 4.350 -0.000 0.000 0.306 109 T C -1.313 173.081 174.700 -0.510 0.000 1.224 109 T CA -0.427 61.329 62.100 -0.574 0.000 1.012 109 T CB 0.843 69.069 68.868 -1.070 0.000 1.221 109 T HN 0.704 nan 8.240 nan 0.000 0.499 110 c N 3.435 121.552 118.600 -0.805 0.000 2.771 110 c HA 0.990 5.560 4.570 -0.000 0.000 0.333 110 c C -0.158 173.527 174.090 -0.675 0.000 1.267 110 c CA -0.684 55.164 56.329 -0.801 0.000 1.721 110 c CB 1.103 42.928 42.510 -1.141 0.000 2.222 110 c HN 1.100 nan 8.230 nan 0.000 0.485 111 M N 0.088 119.442 119.600 -0.410 0.000 3.644 111 M HA 0.616 5.096 4.480 -0.000 0.000 0.311 111 M C -2.355 173.779 176.300 -0.277 0.000 1.411 111 M CA -0.690 54.527 55.300 -0.137 0.000 0.878 111 M CB 1.525 34.056 32.600 -0.114 0.000 1.848 111 M HN 0.576 nan 8.290 nan 0.000 0.502 112 Y N -0.056 120.325 120.300 0.135 0.000 2.477 112 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 112 Y C 0.893 176.836 175.900 0.072 0.000 0.981 112 Y CA 0.367 58.543 58.100 0.126 0.000 1.033 112 Y CB 1.990 40.540 38.460 0.149 0.000 1.245 112 Y HN 1.156 nan 8.280 nan 0.000 0.455 113 G N 1.472 110.392 108.800 0.199 0.000 2.627 113 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.312 113 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.312 113 G C 1.035 175.921 174.900 -0.023 0.000 1.299 113 G CA 0.690 45.834 45.100 0.073 0.000 0.989 113 G HN 2.085 nan 8.290 nan 0.000 0.547 114 G N -1.665 107.099 108.800 -0.061 0.000 2.153 114 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.252 114 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.252 114 G C 0.271 175.084 174.900 -0.145 0.000 0.994 114 G CA 0.882 45.932 45.100 -0.083 0.000 0.698 114 G HN 1.487 nan 8.290 nan 0.000 0.521 115 I N 1.581 122.005 120.570 -0.242 0.000 2.377 115 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 115 I C 0.423 176.298 176.117 -0.403 0.000 0.987 115 I CA -0.204 60.860 61.300 -0.393 0.000 1.185 115 I CB 2.023 39.624 38.000 -0.666 0.000 1.341 115 I HN 0.243 nan 8.210 nan 0.000 0.455 116 T N 1.966 116.392 114.554 -0.214 0.000 2.952 116 T HA 0.339 4.688 4.350 -0.000 0.000 0.305 116 T C -0.607 174.139 174.700 0.076 0.000 1.064 116 T CA -1.086 60.982 62.100 -0.053 0.000 1.008 116 T CB 1.782 70.616 68.868 -0.057 0.000 1.078 116 T HN 0.563 nan 8.240 nan 0.000 0.459 117 K N 1.620 122.141 120.400 0.203 0.000 2.489 117 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 117 K C 0.871 177.552 176.600 0.135 0.000 1.000 117 K CA -0.161 56.247 56.287 0.202 0.000 1.012 117 K CB 0.301 32.897 32.500 0.161 0.000 0.903 117 K HN 0.860 nan 8.250 nan 0.000 0.485 118 H N 2.748 121.876 119.070 0.097 0.000 2.384 118 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 118 H C -0.325 175.080 175.328 0.129 0.000 1.057 118 H CA 0.724 56.852 56.048 0.135 0.000 1.370 118 H CB 0.342 30.190 29.762 0.144 0.000 1.417 118 H HN 0.716 nan 8.280 nan 0.000 0.527 119 E N 0.733 121.045 120.200 0.188 0.000 2.606 119 E HA 0.080 4.430 4.350 -0.000 0.000 0.248 119 E C 0.595 177.196 176.600 0.001 0.000 1.005 119 E CA 0.932 57.398 56.400 0.109 0.000 0.946 119 E CB -0.588 29.174 29.700 0.103 0.000 0.928 119 E HN 0.606 nan 8.360 nan 0.000 0.494 120 G N 4.888 113.670 108.800 -0.031 0.000 2.323 120 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.292 120 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.292 120 G C 0.458 175.273 174.900 -0.142 0.000 1.040 120 G CA 0.614 45.674 45.100 -0.067 0.000 0.942 120 G HN 0.711 nan 8.290 nan 0.000 0.506 121 N N -0.953 117.608 118.700 -0.233 0.000 2.194 121 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 121 N C 0.010 175.098 175.510 -0.703 0.000 1.247 121 N CA -0.364 52.447 53.050 -0.398 0.000 0.884 121 N CB 0.500 38.768 38.487 -0.365 0.000 1.146 121 N HN 0.525 nan 8.380 nan 0.000 0.516 122 H N -0.616 118.178 119.070 -0.461 0.000 2.754 122 H HA 0.271 4.827 4.556 -0.000 0.000 0.352 122 H C -0.992 173.991 175.328 -0.574 0.000 1.213 122 H CA -0.297 55.441 56.048 -0.517 0.000 1.244 122 H CB 1.176 30.761 29.762 -0.296 0.000 1.843 122 H HN -0.051 nan 8.280 nan 0.000 0.587 123 F N 1.114 121.126 119.950 0.103 0.000 2.391 123 F HA 0.076 4.603 4.527 -0.000 0.000 0.359 123 F C 0.203 176.033 175.800 0.049 0.000 1.122 123 F CA -1.182 56.848 58.000 0.050 0.000 1.120 123 F CB 0.437 39.456 39.000 0.031 0.000 1.142 123 F HN 0.441 nan 8.300 nan 0.000 0.483 124 D N 2.125 122.629 120.400 0.174 0.000 2.433 124 D HA -0.030 4.610 4.640 -0.000 0.000 0.274 124 D C -0.332 176.032 176.300 0.107 0.000 1.344 124 D CA 0.301 54.367 54.000 0.109 0.000 0.989 124 D CB -0.445 40.400 40.800 0.076 0.000 1.116 124 D HN 0.759 nan 8.370 nan 0.000 0.533 125 N N 2.021 120.777 118.700 0.093 0.000 3.186 125 N HA -0.072 4.668 4.740 -0.000 0.000 0.248 125 N C 0.790 176.350 175.510 0.084 0.000 1.108 125 N CA -0.072 53.022 53.050 0.074 0.000 0.674 125 N CB -1.065 37.454 38.487 0.054 0.000 1.073 125 N HN 0.869 nan 8.380 nan 0.000 0.571 126 G N -0.586 108.278 108.800 0.107 0.000 2.212 126 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 126 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 126 G C 0.204 175.177 174.900 0.122 0.000 1.002 126 G CA 0.890 46.060 45.100 0.116 0.000 0.729 126 G HN 0.589 nan 8.290 nan 0.000 0.517 127 N N -0.598 118.181 118.700 0.132 0.000 2.371 127 N HA 0.618 5.358 4.740 -0.000 0.000 0.243 127 N C 0.399 175.918 175.510 0.014 0.000 1.287 127 N CA 0.245 53.316 53.050 0.035 0.000 0.911 127 N CB 0.537 39.004 38.487 -0.034 0.000 1.142 127 N HN 0.331 nan 8.380 nan 0.000 0.451 128 L N 0.682 121.829 121.223 -0.127 0.000 2.381 128 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 128 L C -0.385 176.276 176.870 -0.348 0.000 0.997 128 L CA -1.047 53.708 54.840 -0.143 0.000 0.818 128 L CB 1.960 43.998 42.059 -0.034 0.000 1.310 128 L HN 0.403 nan 8.230 nan 0.000 0.416 129 Q N 2.634 122.211 119.800 -0.372 0.000 2.274 129 Q HA 0.290 4.630 4.340 -0.000 0.000 0.256 129 Q C -0.859 175.050 176.000 -0.151 0.000 0.927 129 Q CA -0.195 55.402 55.803 -0.344 0.000 0.939 129 Q CB 0.937 29.515 28.738 -0.266 0.000 1.201 129 Q HN 0.401 nan 8.270 nan 0.000 0.426 130 N N 2.498 121.113 118.700 -0.142 0.000 2.530 130 N HA 0.341 5.081 4.740 -0.000 0.000 0.277 130 N C -1.197 174.253 175.510 -0.099 0.000 1.168 130 N CA -0.133 52.854 53.050 -0.106 0.000 0.979 130 N CB 1.433 39.860 38.487 -0.101 0.000 1.141 130 N HN 0.365 nan 8.380 nan 0.000 0.459 131 V N 2.491 122.338 119.914 -0.111 0.000 2.525 131 V HA 0.204 4.324 4.120 -0.000 0.000 0.299 131 V C -0.074 175.899 176.094 -0.202 0.000 1.034 131 V CA -0.921 61.306 62.300 -0.120 0.000 0.863 131 V CB 1.935 33.707 31.823 -0.084 0.000 0.999 131 V HN 0.466 nan 8.190 nan 0.000 0.423 132 L N 6.518 127.622 121.223 -0.199 0.000 2.453 132 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 132 L C -0.369 176.275 176.870 -0.376 0.000 1.182 132 L CA 0.807 55.485 54.840 -0.269 0.000 0.858 132 L CB 1.038 42.984 42.059 -0.187 0.000 1.120 132 L HN 0.473 nan 8.230 nan 0.000 0.474 133 V N 6.359 125.926 119.914 -0.578 0.000 2.482 133 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 133 V C -0.169 175.583 176.094 -0.569 0.000 1.026 133 V CA -0.666 61.215 62.300 -0.700 0.000 0.856 133 V CB 1.514 32.579 31.823 -1.262 0.000 1.001 133 V HN 0.718 nan 8.190 nan 0.000 0.424 134 R N 3.209 123.518 120.500 -0.319 0.000 2.338 134 R HA 0.712 5.052 4.340 -0.000 0.000 0.317 134 R C -1.084 175.079 176.300 -0.227 0.000 0.968 134 R CA -0.625 55.324 56.100 -0.251 0.000 0.849 134 R CB 2.303 32.508 30.300 -0.157 0.000 1.128 134 R HN 0.508 nan 8.270 nan 0.000 0.448 135 V N 4.496 124.246 119.914 -0.273 0.000 2.439 135 V HA 0.313 4.432 4.120 -0.000 0.000 0.282 135 V C -0.844 174.986 176.094 -0.441 0.000 1.039 135 V CA -0.570 61.599 62.300 -0.219 0.000 0.913 135 V CB 0.900 32.684 31.823 -0.065 0.000 0.983 135 V HN 0.563 nan 8.190 nan 0.000 0.460 136 Y N 2.251 122.337 120.300 -0.357 0.000 2.364 136 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 136 Y C 0.301 176.073 175.900 -0.213 0.000 0.975 136 Y CA -0.967 56.952 58.100 -0.302 0.000 1.089 136 Y CB 1.678 39.860 38.460 -0.463 0.000 1.192 136 Y HN 0.592 nan 8.280 nan 0.000 0.454 137 E N 3.303 123.506 120.200 0.005 0.000 2.185 137 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 137 E C -0.806 175.839 176.600 0.075 0.000 0.879 137 E CA -0.745 55.681 56.400 0.043 0.000 0.756 137 E CB 0.886 30.635 29.700 0.081 0.000 1.152 137 E HN 0.595 nan 8.360 nan 0.000 0.416 138 N N 3.772 122.524 118.700 0.087 0.000 2.738 138 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 138 N C -0.550 175.011 175.510 0.086 0.000 1.047 138 N CA 1.286 54.385 53.050 0.082 0.000 0.707 138 N CB -0.828 37.701 38.487 0.070 0.000 0.937 138 N HN 0.822 nan 8.380 nan 0.000 0.545 139 K N -2.901 117.571 120.400 0.120 0.000 3.500 139 K HA -0.249 4.071 4.320 -0.000 0.000 0.313 139 K C -0.202 176.519 176.600 0.201 0.000 1.338 139 K CA 1.317 57.694 56.287 0.151 0.000 0.963 139 K CB -0.675 31.879 32.500 0.090 0.000 1.267 139 K HN 0.484 nan 8.250 nan 0.000 0.448 140 R N 1.199 121.793 120.500 0.156 0.000 2.534 140 R HA 0.226 4.566 4.340 -0.000 0.000 0.301 140 R C -0.405 175.848 176.300 -0.078 0.000 0.961 140 R CA -1.030 55.121 56.100 0.084 0.000 0.871 140 R CB 1.183 31.500 30.300 0.027 0.000 1.170 140 R HN 0.007 nan 8.270 nan 0.000 0.446 141 N N 1.530 120.056 118.700 -0.291 0.000 2.434 141 N HA -0.058 4.682 4.740 -0.000 0.000 0.268 141 N C 0.641 175.956 175.510 -0.324 0.000 1.256 141 N CA 0.459 53.097 53.050 -0.687 0.000 0.914 141 N CB 0.967 39.043 38.487 -0.685 0.000 1.088 141 N HN 0.678 nan 8.380 nan 0.000 0.478 142 T N 1.347 115.735 114.554 -0.276 0.000 3.045 142 T HA 0.181 4.531 4.350 -0.000 0.000 0.239 142 T C 1.022 175.659 174.700 -0.104 0.000 1.008 142 T CA 0.201 62.220 62.100 -0.134 0.000 1.143 142 T CB -0.057 68.767 68.868 -0.074 0.000 0.894 142 T HN 0.478 nan 8.240 nan 0.000 0.451 143 I N -0.723 119.784 120.570 -0.105 0.000 2.994 143 I HA 0.794 4.964 4.170 -0.000 0.000 0.306 143 I C -1.847 174.262 176.117 -0.012 0.000 1.195 143 I CA -1.090 60.199 61.300 -0.018 0.000 1.001 143 I CB 2.023 40.065 38.000 0.071 0.000 1.244 143 I HN 0.022 nan 8.210 nan 0.000 0.437 144 S N 3.655 119.380 115.700 0.042 0.000 2.541 144 S HA 0.932 5.402 4.470 -0.000 0.000 0.280 144 S C -0.882 173.789 174.600 0.118 0.000 1.112 144 S CA -0.448 57.749 58.200 -0.005 0.000 0.925 144 S CB 2.063 65.201 63.200 -0.104 0.000 1.067 144 S HN 0.754 nan 8.310 nan 0.000 0.479 145 F N -0.201 119.623 119.950 -0.210 0.000 3.090 145 F HA 0.798 5.325 4.527 -0.000 0.000 0.324 145 F C -1.355 174.276 175.800 -0.281 0.000 1.189 145 F CA -1.158 56.672 58.000 -0.284 0.000 0.907 145 F CB 0.794 39.470 39.000 -0.539 0.000 1.445 145 F HN 0.440 nan 8.300 nan 0.000 0.500 146 E N 0.832 120.914 120.200 -0.197 0.000 2.317 146 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 146 E C -1.403 175.125 176.600 -0.120 0.000 0.885 146 E CA -1.335 54.910 56.400 -0.258 0.000 0.760 146 E CB 3.197 32.808 29.700 -0.148 0.000 1.227 146 E HN 0.694 nan 8.360 nan 0.000 0.434 147 V N -1.061 118.765 119.914 -0.147 0.000 2.994 147 V HA 0.594 4.714 4.120 -0.000 0.000 0.318 147 V C -0.683 175.378 176.094 -0.056 0.000 1.085 147 V CA -0.806 61.469 62.300 -0.042 0.000 0.998 147 V CB 1.637 33.448 31.823 -0.020 0.000 1.063 147 V HN 0.669 nan 8.190 nan 0.000 0.447 148 Q N 0.444 120.224 119.800 -0.034 0.000 2.433 148 Q HA 0.767 5.107 4.340 -0.000 0.000 0.279 148 Q C -0.934 175.040 176.000 -0.044 0.000 1.105 148 Q CA -0.638 55.141 55.803 -0.040 0.000 0.815 148 Q CB 2.391 31.113 28.738 -0.027 0.000 1.403 148 Q HN 0.918 nan 8.270 nan 0.000 0.435 149 T N -0.523 114.021 114.554 -0.017 0.000 2.894 149 T HA 0.174 4.524 4.350 -0.000 0.000 0.309 149 T C -0.886 173.894 174.700 0.133 0.000 1.208 149 T CA -0.580 61.520 62.100 -0.000 0.000 1.016 149 T CB 1.203 70.053 68.868 -0.030 0.000 1.192 149 T HN 0.751 nan 8.240 nan 0.000 0.491 150 D N 1.866 122.355 120.400 0.149 0.000 2.339 150 D HA 0.133 4.773 4.640 -0.000 0.000 0.217 150 D C 0.012 176.389 176.300 0.128 0.000 1.050 150 D CA -0.103 54.070 54.000 0.289 0.000 0.856 150 D CB 0.325 41.285 40.800 0.267 0.000 0.922 150 D HN 0.423 nan 8.370 nan 0.000 0.518 151 K N 0.541 120.951 120.400 0.017 0.000 2.207 151 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 151 K C 0.694 177.191 176.600 -0.171 0.000 0.941 151 K CA -0.730 55.392 56.287 -0.276 0.000 0.825 151 K CB 2.549 34.907 32.500 -0.238 0.000 1.119 151 K HN -0.262 nan 8.250 nan 0.000 0.430 152 K N 0.405 120.555 120.400 -0.415 0.000 2.031 152 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 152 K C 0.785 177.348 176.600 -0.062 0.000 1.049 152 K CA 0.846 57.018 56.287 -0.191 0.000 0.939 152 K CB 0.181 32.502 32.500 -0.299 0.000 0.717 152 K HN 0.349 nan 8.250 nan 0.000 0.438 153 S N 1.310 116.942 115.700 -0.114 0.000 2.520 153 S HA 0.306 4.776 4.470 -0.000 0.000 0.324 153 S C -1.017 173.543 174.600 -0.067 0.000 1.069 153 S CA -0.712 57.454 58.200 -0.056 0.000 1.121 153 S CB 0.912 64.083 63.200 -0.048 0.000 0.971 153 S HN 0.047 nan 8.310 nan 0.000 0.463 154 V N 5.373 125.266 119.914 -0.034 0.000 2.815 154 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 154 V C 0.325 176.400 176.094 -0.032 0.000 1.064 154 V CA -0.489 61.782 62.300 -0.049 0.000 0.952 154 V CB 2.075 33.871 31.823 -0.045 0.000 1.020 154 V HN 0.988 nan 8.190 nan 0.000 0.439 155 T N 3.552 118.073 114.554 -0.055 0.000 2.919 155 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 155 T C 1.240 175.921 174.700 -0.033 0.000 1.031 155 T CA 0.207 62.277 62.100 -0.050 0.000 1.127 155 T CB 1.358 70.185 68.868 -0.069 0.000 0.952 155 T HN 1.287 nan 8.240 nan 0.000 0.540 156 A N 1.668 124.464 122.820 -0.041 0.000 1.978 156 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 156 A C 2.406 180.027 177.584 0.062 0.000 1.170 156 A CA 1.853 53.823 52.037 -0.113 0.000 0.636 156 A CB -1.036 17.790 19.000 -0.291 0.000 0.810 156 A HN 1.019 nan 8.150 nan 0.000 0.448 157 Q N -0.214 119.559 119.800 -0.045 0.000 2.061 157 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 157 Q C 2.088 178.029 176.000 -0.099 0.000 0.984 157 Q CA 2.158 57.761 55.803 -0.334 0.000 0.846 157 Q CB -0.253 28.055 28.738 -0.716 0.000 0.902 157 Q HN 0.809 nan 8.270 nan 0.000 0.421 158 E N -0.007 120.149 120.200 -0.073 0.000 2.058 158 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 158 E C 2.106 178.650 176.600 -0.093 0.000 0.997 158 E CA 1.413 57.707 56.400 -0.177 0.000 0.801 158 E CB -0.189 29.238 29.700 -0.456 0.000 0.746 158 E HN 0.488 nan 8.360 nan 0.000 0.450 159 L N 0.822 122.072 121.223 0.045 0.000 2.046 159 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 159 L C 2.571 179.600 176.870 0.264 0.000 1.077 159 L CA 1.302 56.232 54.840 0.150 0.000 0.747 159 L CB -0.606 41.629 42.059 0.293 0.000 0.896 159 L HN 0.252 nan 8.230 nan 0.000 0.432 160 D N 0.790 121.451 120.400 0.435 0.000 2.092 160 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 160 D C 2.046 178.595 176.300 0.415 0.000 0.994 160 D CA 1.469 55.773 54.000 0.506 0.000 0.828 160 D CB 0.056 41.284 40.800 0.713 0.000 0.963 160 D HN 0.057 nan 8.370 nan 0.000 0.450 161 I N 1.117 121.956 120.570 0.448 0.000 2.151 161 I HA -0.228 3.941 4.170 -0.000 0.000 0.243 161 I C 2.400 178.767 176.117 0.417 0.000 1.080 161 I CA 1.262 62.900 61.300 0.563 0.000 1.339 161 I CB -0.664 37.620 38.000 0.474 0.000 1.039 161 I HN 0.064 nan 8.210 nan 0.000 0.409 162 K N 0.213 120.773 120.400 0.267 0.000 2.097 162 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 162 K C 2.193 178.967 176.600 0.289 0.000 1.050 162 K CA 1.376 57.796 56.287 0.222 0.000 0.938 162 K CB -0.287 32.268 32.500 0.092 0.000 0.718 162 K HN 0.343 nan 8.250 nan 0.000 0.442 163 A N 1.816 124.801 122.820 0.276 0.000 1.855 163 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 163 A C 2.050 179.835 177.584 0.336 0.000 1.191 163 A CA 1.186 53.428 52.037 0.342 0.000 0.613 163 A CB -0.347 18.766 19.000 0.188 0.000 0.829 163 A HN 0.184 nan 8.150 nan 0.000 0.442 164 R N -0.562 120.080 120.500 0.237 0.000 2.120 164 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 164 R C 2.115 178.549 176.300 0.223 0.000 1.123 164 R CA 1.425 57.610 56.100 0.142 0.000 0.975 164 R CB -0.509 29.764 30.300 -0.045 0.000 0.866 164 R HN 0.673 nan 8.270 nan 0.000 0.446 165 N N 0.936 119.827 118.700 0.319 0.000 2.084 165 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 165 N C 1.523 177.154 175.510 0.202 0.000 1.030 165 N CA 1.254 54.481 53.050 0.296 0.000 0.849 165 N CB -0.259 38.421 38.487 0.323 0.000 1.012 165 N HN 0.124 nan 8.380 nan 0.000 0.423 166 F N 0.915 120.896 119.950 0.052 0.000 2.069 166 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 166 F C 1.881 177.580 175.800 -0.169 0.000 1.113 166 F CA 1.375 59.309 58.000 -0.110 0.000 1.214 166 F CB -0.316 38.516 39.000 -0.279 0.000 0.978 166 F HN 0.074 nan 8.300 nan 0.000 0.474 167 L N -0.265 120.970 121.223 0.020 0.000 2.201 167 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 167 L C 2.399 179.190 176.870 -0.131 0.000 1.105 167 L CA 0.953 55.737 54.840 -0.095 0.000 0.775 167 L CB -0.640 41.407 42.059 -0.020 0.000 0.913 167 L HN 0.235 nan 8.230 nan 0.000 0.440 168 I N -0.024 120.508 120.570 -0.063 0.000 2.202 168 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 168 I C 2.213 178.301 176.117 -0.049 0.000 1.091 168 I CA 1.176 62.468 61.300 -0.013 0.000 1.368 168 I CB -0.289 37.782 38.000 0.118 0.000 1.058 168 I HN 0.353 nan 8.210 nan 0.000 0.410 169 N N 0.829 119.462 118.700 -0.112 0.000 2.216 169 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 169 N C 1.503 176.870 175.510 -0.238 0.000 1.017 169 N CA 1.160 54.119 53.050 -0.152 0.000 0.861 169 N CB -0.013 38.371 38.487 -0.171 0.000 0.986 169 N HN 0.419 nan 8.380 nan 0.000 0.428 170 K N -0.137 120.028 120.400 -0.391 0.000 2.353 170 K HA 0.193 4.513 4.320 -0.000 0.000 0.195 170 K C 0.587 177.058 176.600 -0.215 0.000 1.031 170 K CA 0.266 56.322 56.287 -0.386 0.000 1.079 170 K CB 0.783 32.850 32.500 -0.722 0.000 0.857 170 K HN -0.120 nan 8.250 nan 0.000 0.535 171 K N 0.501 120.815 120.400 -0.142 0.000 2.562 171 K HA 0.136 4.456 4.320 -0.000 0.000 0.201 171 K C -0.538 176.086 176.600 0.041 0.000 1.131 171 K CA -0.037 56.240 56.287 -0.017 0.000 1.059 171 K CB 0.784 33.303 32.500 0.031 0.000 0.913 171 K HN 0.027 nan 8.250 nan 0.000 0.563 172 N N 1.954 120.647 118.700 -0.012 0.000 2.714 172 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 172 N C 0.991 176.526 175.510 0.043 0.000 1.014 172 N CA 0.487 53.547 53.050 0.016 0.000 0.735 172 N CB -1.078 37.414 38.487 0.009 0.000 0.924 172 N HN 0.186 nan 8.380 nan 0.000 0.540 173 L N -0.535 120.672 121.223 -0.027 0.000 2.051 173 L HA -0.152 4.187 4.340 -0.000 0.000 0.214 173 L C 0.266 176.963 176.870 -0.289 0.000 1.076 173 L CA 1.966 56.684 54.840 -0.203 0.000 0.758 173 L CB -0.131 41.601 42.059 -0.544 0.000 0.890 173 L HN 0.364 nan 8.230 nan 0.000 0.433 174 Y N -1.163 119.194 120.300 0.095 0.000 2.477 174 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 174 Y C 0.164 176.110 175.900 0.076 0.000 0.981 174 Y CA -1.179 56.961 58.100 0.067 0.000 1.033 174 Y CB 1.447 39.935 38.460 0.047 0.000 1.245 174 Y HN -0.007 nan 8.280 nan 0.000 0.455 175 E N 0.930 121.271 120.200 0.234 0.000 2.404 175 E HA 0.224 4.574 4.350 -0.000 0.000 0.264 175 E C -0.131 176.587 176.600 0.195 0.000 0.946 175 E CA -0.874 55.641 56.400 0.191 0.000 0.806 175 E CB 1.645 31.431 29.700 0.143 0.000 1.334 175 E HN 0.564 nan 8.360 nan 0.000 0.429 176 F N 2.017 122.019 119.950 0.087 0.000 2.043 176 F HA -0.163 4.363 4.527 -0.000 0.000 0.297 176 F C 0.664 176.510 175.800 0.077 0.000 1.121 176 F CA 1.396 59.441 58.000 0.076 0.000 1.199 176 F CB 0.131 39.164 39.000 0.056 0.000 0.968 176 F HN 0.359 nan 8.300 nan 0.000 0.478 177 N N 0.598 119.294 118.700 -0.007 0.000 2.479 177 N HA 0.323 5.063 4.740 -0.000 0.000 0.261 177 N C -0.515 175.008 175.510 0.021 0.000 0.979 177 N CA 0.257 53.244 53.050 -0.104 0.000 0.930 177 N CB 1.552 40.020 38.487 -0.032 0.000 1.172 177 N HN 0.257 nan 8.380 nan 0.000 0.499 178 S N 0.150 115.874 115.700 0.039 0.000 3.845 178 S HA -0.133 4.337 4.470 -0.000 0.000 0.641 178 S C -0.604 174.063 174.600 0.111 0.000 1.900 178 S CA 0.183 58.438 58.200 0.091 0.000 2.062 178 S CB -0.982 62.256 63.200 0.064 0.000 0.327 178 S HN 1.067 nan 8.310 nan 0.000 1.788 179 S N 0.120 115.887 115.700 0.112 0.000 2.595 179 S HA 0.764 5.234 4.470 -0.000 0.000 0.281 179 S C -2.468 172.132 174.600 -0.001 0.000 1.117 179 S CA -1.228 57.037 58.200 0.108 0.000 0.873 179 S CB 1.634 64.961 63.200 0.212 0.000 1.108 179 S HN 0.380 nan 8.310 nan 0.000 0.477 180 P HA 0.135 nan 4.420 nan 0.000 0.226 180 P C -0.886 176.105 177.300 -0.515 0.000 1.153 180 P CA 0.886 63.753 63.100 -0.389 0.000 0.777 180 P CB -0.103 31.226 31.700 -0.618 0.000 0.794 181 Y N -1.188 119.117 120.300 0.009 0.000 2.420 181 Y HA 0.282 4.832 4.550 -0.000 0.000 0.334 181 Y C 1.777 177.704 175.900 0.044 0.000 1.094 181 Y CA -0.737 57.372 58.100 0.015 0.000 1.126 181 Y CB 1.211 39.665 38.460 -0.009 0.000 1.217 181 Y HN -0.273 nan 8.280 nan 0.000 0.462 182 E N 1.056 121.373 120.200 0.195 0.000 2.060 182 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 182 E C 0.191 176.889 176.600 0.164 0.000 0.974 182 E CA 1.145 57.633 56.400 0.147 0.000 0.808 182 E CB 0.207 29.973 29.700 0.111 0.000 0.768 182 E HN 0.699 nan 8.360 nan 0.000 0.453 183 T N -2.810 111.843 114.554 0.166 0.000 2.916 183 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 183 T C -0.053 174.726 174.700 0.131 0.000 1.064 183 T CA -0.550 61.644 62.100 0.156 0.000 1.011 183 T CB 1.913 70.863 68.868 0.136 0.000 1.152 183 T HN 0.193 nan 8.240 nan 0.000 0.510 184 G N 1.025 109.913 108.800 0.147 0.000 2.750 184 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 184 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 184 G C -1.749 173.273 174.900 0.202 0.000 1.412 184 G CA -0.941 44.203 45.100 0.073 0.000 1.078 184 G HN 1.188 nan 8.290 nan 0.000 0.573 185 Y N 0.465 120.798 120.300 0.056 0.000 2.534 185 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 185 Y C -1.163 174.815 175.900 0.131 0.000 1.031 185 Y CA -1.858 56.321 58.100 0.132 0.000 1.022 185 Y CB 1.919 40.380 38.460 0.003 0.000 1.292 185 Y HN 0.610 nan 8.280 nan 0.000 0.459 186 I N 4.025 124.804 120.570 0.349 0.000 2.362 186 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 186 I C -1.110 175.131 176.117 0.207 0.000 0.994 186 I CA -0.799 60.594 61.300 0.155 0.000 1.158 186 I CB 1.037 39.142 38.000 0.176 0.000 1.315 186 I HN 0.853 nan 8.210 nan 0.000 0.451 187 K N 6.999 127.413 120.400 0.023 0.000 2.221 187 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 187 K C -1.831 174.541 176.600 -0.380 0.000 0.944 187 K CA -0.486 55.799 56.287 -0.004 0.000 0.823 187 K CB 1.185 33.765 32.500 0.133 0.000 1.113 187 K HN 0.423 nan 8.250 nan 0.000 0.431 188 F N 4.141 123.777 119.950 -0.524 0.000 2.443 188 F HA 0.475 5.002 4.527 -0.000 0.000 0.335 188 F C 0.006 175.558 175.800 -0.412 0.000 1.104 188 F CA -0.752 56.908 58.000 -0.566 0.000 1.013 188 F CB 1.366 39.752 39.000 -1.024 0.000 1.136 188 F HN 0.264 nan 8.300 nan 0.000 0.470 189 I N 2.906 123.435 120.570 -0.068 0.000 2.411 189 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 189 I C -0.400 175.744 176.117 0.046 0.000 1.012 189 I CA -0.501 60.791 61.300 -0.014 0.000 1.119 189 I CB 1.254 39.236 38.000 -0.031 0.000 1.261 189 I HN 0.577 nan 8.210 nan 0.000 0.448 190 E N 4.507 124.764 120.200 0.094 0.000 2.349 190 E HA 0.067 4.417 4.350 -0.000 0.000 0.265 190 E C 0.674 177.314 176.600 0.066 0.000 1.064 190 E CA -0.394 56.071 56.400 0.109 0.000 0.886 190 E CB 0.838 30.630 29.700 0.153 0.000 1.036 190 E HN 0.568 nan 8.360 nan 0.000 0.413 191 N N 2.235 120.968 118.700 0.055 0.000 2.635 191 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 191 N C 0.371 175.901 175.510 0.033 0.000 1.155 191 N CA 0.786 53.858 53.050 0.036 0.000 0.927 191 N CB -0.179 38.327 38.487 0.031 0.000 0.976 191 N HN 0.420 nan 8.380 nan 0.000 0.448 192 N N -1.350 117.375 118.700 0.042 0.000 2.214 192 N HA 0.157 4.897 4.740 -0.000 0.000 0.214 192 N C 1.068 176.599 175.510 0.036 0.000 1.132 192 N CA 0.358 53.429 53.050 0.035 0.000 0.856 192 N CB -0.034 38.474 38.487 0.036 0.000 1.020 192 N HN 0.263 nan 8.380 nan 0.000 0.509 193 G N 0.508 109.331 108.800 0.039 0.000 2.199 193 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 193 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 193 G C -0.044 174.887 174.900 0.052 0.000 0.982 193 G CA 0.178 45.300 45.100 0.036 0.000 0.632 193 G HN 0.687 nan 8.290 nan 0.000 0.529 194 N N 1.333 120.078 118.700 0.075 0.000 2.497 194 N HA 0.516 5.256 4.740 -0.000 0.000 0.268 194 N C 0.383 175.985 175.510 0.153 0.000 1.171 194 N CA 1.068 54.184 53.050 0.110 0.000 0.948 194 N CB 0.712 39.273 38.487 0.123 0.000 1.069 194 N HN 0.621 nan 8.380 nan 0.000 0.460 195 T N 0.276 114.926 114.554 0.160 0.000 2.906 195 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 195 T C -0.692 174.159 174.700 0.251 0.000 1.075 195 T CA -0.827 61.351 62.100 0.130 0.000 1.005 195 T CB 0.783 69.687 68.868 0.059 0.000 1.136 195 T HN 0.442 nan 8.240 nan 0.000 0.498 196 F N -1.161 118.838 119.950 0.081 0.000 2.713 196 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 196 F C -1.915 173.902 175.800 0.028 0.000 1.141 196 F CA -1.489 56.483 58.000 -0.046 0.000 0.939 196 F CB 1.176 40.062 39.000 -0.190 0.000 1.325 196 F HN 0.952 nan 8.300 nan 0.000 0.453 197 W N 0.402 121.640 121.300 -0.103 0.000 3.075 197 W HA 0.737 5.397 4.660 -0.000 0.000 0.334 197 W C -2.738 173.675 176.519 -0.177 0.000 1.243 197 W CA -1.845 55.399 57.345 -0.169 0.000 1.170 197 W CB 0.875 30.318 29.460 -0.029 0.000 1.452 197 W HN 0.765 nan 8.180 nan 0.000 0.572 198 Y N 0.869 121.480 120.300 0.518 0.000 2.462 198 Y HA 0.198 4.748 4.550 -0.000 0.000 0.346 198 Y C 0.269 176.484 175.900 0.526 0.000 0.976 198 Y CA -1.070 57.211 58.100 0.301 0.000 1.044 198 Y CB 1.985 40.591 38.460 0.243 0.000 1.230 198 Y HN 0.234 nan 8.280 nan 0.000 0.455 199 D N 2.691 123.434 120.400 0.572 0.000 2.348 199 D HA 0.133 4.773 4.640 -0.000 0.000 0.253 199 D C 0.190 176.788 176.300 0.498 0.000 1.161 199 D CA 0.192 54.493 54.000 0.501 0.000 0.876 199 D CB 1.242 42.193 40.800 0.251 0.000 1.160 199 D HN 0.652 nan 8.370 nan 0.000 0.459 200 M N 2.444 122.297 119.600 0.422 0.000 2.502 200 M HA 0.089 4.568 4.480 -0.000 0.000 0.243 200 M C 0.228 176.716 176.300 0.314 0.000 1.130 200 M CA 0.302 55.835 55.300 0.388 0.000 1.055 200 M CB 0.318 33.075 32.600 0.262 0.000 1.457 200 M HN 0.193 nan 8.290 nan 0.000 0.488 201 M N 1.474 121.239 119.600 0.275 0.000 2.537 201 M HA 0.458 4.938 4.480 -0.000 0.000 0.324 201 M C -2.359 174.004 176.300 0.105 0.000 1.187 201 M CA -2.639 52.747 55.300 0.143 0.000 0.993 201 M CB 0.905 33.623 32.600 0.198 0.000 1.666 201 M HN -0.228 nan 8.290 nan 0.000 0.461 202 P HA 0.222 nan 4.420 nan 0.000 0.274 202 P C -0.795 176.362 177.300 -0.238 0.000 1.231 202 P CA -0.333 62.528 63.100 -0.399 0.000 0.790 202 P CB 0.400 31.318 31.700 -1.302 0.000 0.951 203 A N 4.117 126.791 122.820 -0.242 0.000 2.448 203 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 203 A C -1.804 175.699 177.584 -0.135 0.000 1.080 203 A CA -1.013 50.683 52.037 -0.569 0.000 0.779 203 A CB -1.432 17.419 19.000 -0.248 0.000 1.026 203 A HN 0.476 nan 8.150 nan 0.000 0.499 204 P HA 0.454 nan 4.420 nan 0.000 0.272 204 P C 0.375 177.752 177.300 0.128 0.000 1.223 204 P CA 1.069 64.219 63.100 0.084 0.000 0.784 204 P CB 0.933 32.659 31.700 0.044 0.000 0.923 205 G N 1.996 110.871 108.800 0.126 0.000 2.334 205 G HA2 0.002 3.962 3.960 -0.000 0.000 0.315 205 G HA3 0.002 3.962 3.960 -0.000 0.000 0.315 205 G C -0.561 174.319 174.900 -0.035 0.000 1.284 205 G CA 0.075 45.214 45.100 0.065 0.000 0.985 205 G HN 0.552 nan 8.290 nan 0.000 0.504 206 D N -0.234 120.132 120.400 -0.057 0.000 2.402 206 D HA 0.248 4.888 4.640 -0.000 0.000 0.216 206 D C 0.461 176.701 176.300 -0.100 0.000 1.128 206 D CA 0.361 54.258 54.000 -0.171 0.000 0.833 206 D CB 0.262 40.995 40.800 -0.112 0.000 0.971 206 D HN 0.613 nan 8.370 nan 0.000 0.503 207 K N -0.256 120.200 120.400 0.093 0.000 2.502 207 K HA 0.425 4.745 4.320 -0.000 0.000 0.257 207 K C -1.717 175.163 176.600 0.465 0.000 0.938 207 K CA -0.928 55.488 56.287 0.215 0.000 0.819 207 K CB 2.164 34.732 32.500 0.114 0.000 1.333 207 K HN -0.086 nan 8.250 nan 0.000 0.434 208 F N 2.500 122.601 119.950 0.251 0.000 2.402 208 F HA 0.255 4.782 4.527 -0.000 0.000 0.355 208 F C -0.615 175.209 175.800 0.038 0.000 1.123 208 F CA -1.216 56.847 58.000 0.105 0.000 1.021 208 F CB 1.067 40.056 39.000 -0.019 0.000 1.160 208 F HN 0.425 nan 8.300 nan 0.000 0.451 209 D N 5.824 125.941 120.400 -0.472 0.000 2.441 209 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 209 D C 0.811 176.615 176.300 -0.826 0.000 1.156 209 D CA 0.226 53.953 54.000 -0.456 0.000 0.896 209 D CB 0.979 41.647 40.800 -0.220 0.000 1.028 209 D HN 0.786 nan 8.370 nan 0.000 0.509 210 Q N 1.374 120.693 119.800 -0.802 0.000 2.030 210 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 210 Q C 1.871 177.627 176.000 -0.407 0.000 0.986 210 Q CA 1.505 56.933 55.803 -0.625 0.000 0.843 210 Q CB -0.112 28.518 28.738 -0.181 0.000 0.904 210 Q HN 0.407 nan 8.270 nan 0.000 0.420 211 S N 0.439 115.822 115.700 -0.529 0.000 2.359 211 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 211 S C 1.902 176.315 174.600 -0.311 0.000 1.039 211 S CA 1.646 59.426 58.200 -0.700 0.000 1.042 211 S CB -0.083 62.706 63.200 -0.685 0.000 0.915 211 S HN 0.087 nan 8.310 nan 0.000 0.439 212 K N 0.117 120.364 120.400 -0.256 0.000 2.097 212 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 212 K C 1.832 178.297 176.600 -0.226 0.000 1.049 212 K CA 1.511 57.676 56.287 -0.204 0.000 0.933 212 K CB -0.913 31.505 32.500 -0.135 0.000 0.717 212 K HN 0.626 nan 8.250 nan 0.000 0.442 213 Y N 0.464 120.579 120.300 -0.309 0.000 2.133 213 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 213 Y C 1.555 177.304 175.900 -0.251 0.000 1.134 213 Y CA 1.620 59.604 58.100 -0.194 0.000 1.133 213 Y CB -0.153 38.258 38.460 -0.081 0.000 0.987 213 Y HN -0.035 nan 8.280 nan 0.000 0.502 214 L N 0.023 121.114 121.223 -0.219 0.000 2.362 214 L HA -0.218 4.122 4.340 -0.000 0.000 0.219 214 L C 2.560 179.048 176.870 -0.636 0.000 1.134 214 L CA 1.122 55.833 54.840 -0.215 0.000 0.807 214 L CB -0.506 41.712 42.059 0.264 0.000 0.927 214 L HN 0.379 nan 8.230 nan 0.000 0.447 215 M N 0.489 119.453 119.600 -1.059 0.000 2.346 215 M HA -0.252 4.228 4.480 -0.000 0.000 0.263 215 M C 2.350 178.183 176.300 -0.778 0.000 1.064 215 M CA 1.561 55.977 55.300 -1.472 0.000 1.083 215 M CB -0.058 31.996 32.600 -0.911 0.000 1.399 215 M HN 0.401 nan 8.290 nan 0.000 0.435 216 M N -1.578 117.597 119.600 -0.708 0.000 2.358 216 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 216 M C 0.768 176.759 176.300 -0.515 0.000 1.064 216 M CA 1.707 56.637 55.300 -0.617 0.000 1.093 216 M CB -1.142 30.991 32.600 -0.778 0.000 1.401 216 M HN 0.215 nan 8.290 nan 0.000 0.440 217 Y N 1.200 121.285 120.300 -0.359 0.000 2.553 217 Y HA 0.087 4.637 4.550 -0.000 0.000 0.303 217 Y C 1.986 177.833 175.900 -0.089 0.000 1.194 217 Y CA -0.099 57.873 58.100 -0.214 0.000 1.305 217 Y CB -0.809 37.593 38.460 -0.097 0.000 1.045 217 Y HN 0.496 nan 8.280 nan 0.000 0.514 218 N N 1.147 119.840 118.700 -0.012 0.000 2.060 218 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 218 N C 1.344 176.882 175.510 0.047 0.000 1.028 218 N CA 1.675 54.746 53.050 0.034 0.000 0.861 218 N CB -0.099 38.336 38.487 -0.087 0.000 1.029 218 N HN 0.477 nan 8.380 nan 0.000 0.428 219 D N -0.170 120.225 120.400 -0.009 0.000 2.351 219 D HA -0.157 4.482 4.640 -0.000 0.000 0.216 219 D C 0.342 176.644 176.300 0.004 0.000 0.968 219 D CA 0.516 54.507 54.000 -0.016 0.000 0.899 219 D CB -0.741 40.016 40.800 -0.072 0.000 0.907 219 D HN 0.256 nan 8.370 nan 0.000 0.514 220 N N -0.668 118.045 118.700 0.021 0.000 2.725 220 N HA -0.212 4.527 4.740 -0.000 0.000 0.249 220 N C -0.817 174.677 175.510 -0.025 0.000 1.103 220 N CA 0.596 53.646 53.050 -0.000 0.000 0.707 220 N CB -0.740 37.747 38.487 -0.001 0.000 1.043 220 N HN 0.077 nan 8.380 nan 0.000 0.553 221 K N 0.986 121.352 120.400 -0.056 0.000 2.491 221 K HA 0.027 4.347 4.320 -0.000 0.000 0.279 221 K C 0.058 176.605 176.600 -0.089 0.000 1.026 221 K CA 0.819 57.027 56.287 -0.131 0.000 1.070 221 K CB -0.280 32.046 32.500 -0.291 0.000 0.887 221 K HN 0.414 nan 8.250 nan 0.000 0.481 222 T N -0.038 114.478 114.554 -0.064 0.000 2.932 222 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 222 T C 0.056 174.759 174.700 0.006 0.000 1.039 222 T CA -0.888 61.197 62.100 -0.024 0.000 1.024 222 T CB 1.625 70.489 68.868 -0.006 0.000 1.090 222 T HN 0.290 nan 8.240 nan 0.000 0.496 223 V N -1.560 118.379 119.914 0.041 0.000 3.159 223 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 223 V C -1.131 175.004 176.094 0.068 0.000 1.190 223 V CA -1.278 61.073 62.300 0.086 0.000 1.037 223 V CB 1.782 33.707 31.823 0.170 0.000 1.060 223 V HN 0.980 nan 8.190 nan 0.000 0.437 224 D N 1.723 122.166 120.400 0.072 0.000 2.344 224 D HA 0.312 4.952 4.640 -0.000 0.000 0.253 224 D C 1.501 177.845 176.300 0.074 0.000 1.255 224 D CA 0.756 54.792 54.000 0.060 0.000 0.894 224 D CB 1.536 42.368 40.800 0.053 0.000 1.067 224 D HN 0.899 nan 8.370 nan 0.000 0.492 225 S N 3.993 119.741 115.700 0.080 0.000 2.383 225 S HA -0.313 4.157 4.470 -0.000 0.000 0.229 225 S C 1.675 176.313 174.600 0.063 0.000 1.030 225 S CA 1.258 59.508 58.200 0.083 0.000 1.002 225 S CB -0.419 62.852 63.200 0.117 0.000 0.829 225 S HN 0.696 nan 8.310 nan 0.000 0.467 226 K N 1.410 121.857 120.400 0.078 0.000 2.365 226 K HA 0.062 4.382 4.320 -0.000 0.000 0.199 226 K C 1.827 178.439 176.600 0.020 0.000 1.045 226 K CA 1.325 57.636 56.287 0.041 0.000 0.962 226 K CB -0.258 32.280 32.500 0.064 0.000 0.759 226 K HN 0.581 nan 8.250 nan 0.000 0.469 227 S N -0.336 115.383 115.700 0.031 0.000 2.589 227 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 227 S C 0.553 175.168 174.600 0.024 0.000 1.051 227 S CA -0.531 57.682 58.200 0.022 0.000 0.978 227 S CB 0.215 63.432 63.200 0.029 0.000 0.929 227 S HN 0.093 nan 8.310 nan 0.000 0.523 228 V N 2.563 122.503 119.914 0.043 0.000 2.924 228 V HA 0.396 4.516 4.120 -0.000 0.000 0.305 228 V C -0.617 175.480 176.094 0.005 0.000 1.073 228 V CA 0.076 62.411 62.300 0.058 0.000 1.098 228 V CB 1.075 32.977 31.823 0.131 0.000 1.000 228 V HN 0.435 nan 8.190 nan 0.000 0.484 229 K N 5.040 125.427 120.400 -0.022 0.000 2.375 229 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 229 K C -1.674 174.818 176.600 -0.181 0.000 0.942 229 K CA -0.726 55.505 56.287 -0.094 0.000 0.806 229 K CB 2.202 34.656 32.500 -0.076 0.000 1.227 229 K HN 0.433 nan 8.250 nan 0.000 0.430 230 I N 1.641 122.049 120.570 -0.271 0.000 2.509 230 I HA 0.264 4.433 4.170 -0.000 0.000 0.293 230 I C -0.666 175.259 176.117 -0.320 0.000 1.020 230 I CA -0.388 60.651 61.300 -0.436 0.000 1.088 230 I CB 1.941 39.613 38.000 -0.546 0.000 1.267 230 I HN 0.490 nan 8.210 nan 0.000 0.430 231 E N 4.311 124.333 120.200 -0.296 0.000 2.241 231 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 231 E C -1.457 175.019 176.600 -0.208 0.000 0.882 231 E CA -0.644 55.649 56.400 -0.178 0.000 0.769 231 E CB 2.591 32.254 29.700 -0.063 0.000 1.185 231 E HN 0.230 nan 8.360 nan 0.000 0.415 232 V N 3.731 123.503 119.914 -0.237 0.000 2.347 232 V HA 0.221 4.341 4.120 -0.000 0.000 0.280 232 V C -0.921 174.936 176.094 -0.395 0.000 1.021 232 V CA -0.679 61.471 62.300 -0.252 0.000 0.847 232 V CB 0.693 32.415 31.823 -0.168 0.000 0.990 232 V HN 0.651 nan 8.190 nan 0.000 0.444 233 H N 5.224 123.944 119.070 -0.583 0.000 2.581 233 H HA 0.668 5.224 4.556 -0.000 0.000 0.308 233 H C -0.407 174.636 175.328 -0.474 0.000 1.040 233 H CA -0.221 55.463 56.048 -0.607 0.000 1.231 233 H CB 0.938 30.036 29.762 -1.106 0.000 1.396 233 H HN 0.499 nan 8.280 nan 0.000 0.467 234 L N 2.269 123.363 121.223 -0.216 0.000 2.319 234 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 234 L C 0.072 176.942 176.870 -0.001 0.000 1.011 234 L CA -0.953 53.769 54.840 -0.197 0.000 0.818 234 L CB 2.139 43.852 42.059 -0.577 0.000 1.316 234 L HN 0.628 nan 8.230 nan 0.000 0.432 235 T N -2.709 111.916 114.554 0.118 0.000 2.916 235 T HA 0.582 4.932 4.350 -0.000 0.000 0.305 235 T C -0.399 174.442 174.700 0.236 0.000 1.119 235 T CA -0.760 61.437 62.100 0.162 0.000 1.008 235 T CB 1.785 70.720 68.868 0.111 0.000 1.129 235 T HN 0.648 nan 8.240 nan 0.000 0.480 236 T N -0.268 114.386 114.554 0.166 0.000 2.928 236 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 236 T C 1.218 175.955 174.700 0.061 0.000 1.008 236 T CA -1.015 61.136 62.100 0.085 0.000 1.057 236 T CB 1.893 70.772 68.868 0.019 0.000 1.018 236 T HN 0.803 nan 8.240 nan 0.000 0.493 237 K N 1.278 121.701 120.400 0.039 0.000 2.074 237 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 237 K C 1.681 178.300 176.600 0.031 0.000 1.048 237 K CA 2.449 58.760 56.287 0.039 0.000 0.926 237 K CB -0.175 32.342 32.500 0.029 0.000 0.713 237 K HN 0.838 nan 8.250 nan 0.000 0.444 238 N N -1.795 116.917 118.700 0.020 0.000 2.508 238 N HA 0.141 4.881 4.740 -0.000 0.000 0.186 238 N C 0.574 176.097 175.510 0.021 0.000 1.034 238 N CA 0.584 53.644 53.050 0.017 0.000 0.885 238 N CB 0.532 39.024 38.487 0.008 0.000 1.135 238 N HN 0.241 nan 8.380 nan 0.000 0.435 239 G N 0.000 108.812 108.800 0.020 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 45.115 45.100 0.026 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925