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 3mj6_1_A DATA FIRST_RESID 10 DATA SEQUENCE SPQLRVHVGE SVLMGcVVQR TEEKHVDRVD WLFSKDKDDA SEYVLFYYSN DATA SEQUENCE LSVPTGRFQN RSHLVGDTFH NDGSLLLQDV QKADEGIYTc EIRLKNESMV DATA SEQUENCE MKKPVELWVL PEEPRDLRVR VGDTTQMRcS IQSTEEKRVT KVNWMFSSGS DATA SEQUENCE HTEEETVLSY DSNMRSGKFQ SLGRFRNRVD LTGDISRNDG SIKLQTVKES DATA SEQUENCE DQGIYTcSIY VGKLESRKTI VLHVVQD 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.653 174.600 0.089 0.000 1.055 10 S CA 0.000 58.241 58.200 0.068 0.000 1.107 10 S CB 0.000 63.243 63.200 0.072 0.000 0.593 11 P HA 0.260 nan 4.420 nan 0.000 0.266 11 P C -1.040 176.346 177.300 0.145 0.000 1.195 11 P CA 0.076 63.236 63.100 0.100 0.000 0.768 11 P CB 0.192 31.946 31.700 0.090 0.000 0.838 12 Q N 1.771 121.669 119.800 0.163 0.000 2.363 12 Q HA 0.413 4.712 4.340 -0.070 0.000 0.265 12 Q C -1.207 174.936 176.000 0.238 0.000 1.032 12 Q CA -0.805 55.160 55.803 0.271 0.000 0.746 12 Q CB 1.270 30.181 28.738 0.289 0.000 1.237 12 Q HN 0.231 nan 8.270 nan 0.000 0.475 13 L N 3.111 124.485 121.223 0.252 0.000 2.287 13 L HA 0.454 4.752 4.340 -0.070 0.000 0.287 13 L C -0.053 176.948 176.870 0.219 0.000 1.022 13 L CA -0.089 54.847 54.840 0.159 0.000 0.814 13 L CB 1.199 43.302 42.059 0.073 0.000 1.217 13 L HN 0.418 nan 8.230 nan 0.000 0.420 14 R N 2.992 123.578 120.500 0.143 0.000 2.407 14 R HA 0.824 5.123 4.340 -0.070 0.000 0.303 14 R C -0.828 175.474 176.300 0.002 0.000 0.981 14 R CA -0.743 55.422 56.100 0.108 0.000 0.905 14 R CB 2.182 32.502 30.300 0.034 0.000 1.099 14 R HN 0.468 nan 8.270 nan 0.000 0.459 15 V N -1.557 118.342 119.914 -0.026 0.000 3.078 15 V HA 0.459 4.538 4.120 -0.070 0.000 0.311 15 V C -0.286 175.734 176.094 -0.123 0.000 1.138 15 V CA -1.159 61.102 62.300 -0.065 0.000 1.007 15 V CB 2.194 34.010 31.823 -0.011 0.000 1.045 15 V HN 0.694 nan 8.190 nan 0.000 0.432 16 H N 0.625 119.716 119.070 0.034 0.000 2.551 16 H HA 0.474 4.988 4.556 -0.070 0.000 0.358 16 H C -0.070 175.270 175.328 0.019 0.000 1.151 16 H CA -0.180 55.887 56.048 0.031 0.000 1.374 16 H CB 2.064 31.841 29.762 0.024 0.000 1.473 16 H HN 0.637 nan 8.280 nan 0.000 0.574 17 V N 1.670 121.671 119.914 0.144 0.000 2.644 17 V HA 0.031 4.109 4.120 -0.070 0.000 0.305 17 V C 1.451 177.582 176.094 0.062 0.000 1.053 17 V CA 1.849 64.195 62.300 0.076 0.000 1.186 17 V CB 0.505 32.364 31.823 0.060 0.000 0.895 17 V HN 1.196 nan 8.190 nan 0.000 0.490 18 G N 3.427 112.244 108.800 0.028 0.000 2.254 18 G HA2 -0.185 3.734 3.960 -0.070 0.000 0.225 18 G HA3 -0.185 3.734 3.960 -0.070 0.000 0.225 18 G C 0.165 175.066 174.900 0.001 0.000 1.003 18 G CA 0.147 45.252 45.100 0.009 0.000 0.622 18 G HN 0.639 nan 8.290 nan 0.000 0.507 19 E N 0.770 120.983 120.200 0.021 0.000 2.369 19 E HA 0.552 4.861 4.350 -0.070 0.000 0.255 19 E C -0.009 176.576 176.600 -0.024 0.000 1.172 19 E CA 0.128 56.532 56.400 0.007 0.000 0.932 19 E CB 0.830 30.555 29.700 0.042 0.000 1.040 19 E HN 0.217 nan 8.360 nan 0.000 0.454 20 S N 0.230 115.906 115.700 -0.040 0.000 2.651 20 S HA 0.473 4.902 4.470 -0.070 0.000 0.291 20 S C -0.958 173.600 174.600 -0.070 0.000 1.141 20 S CA -0.750 57.413 58.200 -0.061 0.000 1.027 20 S CB 1.746 64.903 63.200 -0.071 0.000 1.043 20 S HN 0.276 nan 8.310 nan 0.000 0.530 21 V N 3.180 123.031 119.914 -0.106 0.000 2.733 21 V HA 0.557 4.635 4.120 -0.070 0.000 0.306 21 V C -1.497 174.499 176.094 -0.162 0.000 1.084 21 V CA -0.728 61.497 62.300 -0.124 0.000 0.905 21 V CB 1.756 33.488 31.823 -0.151 0.000 1.010 21 V HN 0.804 nan 8.190 nan 0.000 0.424 22 L N 7.266 128.411 121.223 -0.129 0.000 2.262 22 L HA 0.629 4.927 4.340 -0.070 0.000 0.288 22 L C -0.309 176.482 176.870 -0.132 0.000 1.035 22 L CA -0.334 54.423 54.840 -0.138 0.000 0.820 22 L CB 1.202 43.210 42.059 -0.084 0.000 1.204 22 L HN 0.712 nan 8.230 nan 0.000 0.424 23 M N 4.820 124.296 119.600 -0.206 0.000 2.061 23 M HA 0.345 4.783 4.480 -0.070 0.000 0.346 23 M C 0.586 176.917 176.300 0.052 0.000 1.112 23 M CA -0.375 54.861 55.300 -0.107 0.000 1.021 23 M CB 1.222 33.681 32.600 -0.235 0.000 1.530 23 M HN 0.641 nan 8.290 nan 0.000 0.437 24 G N 1.551 110.415 108.800 0.107 0.000 2.442 24 G HA2 0.299 4.217 3.960 -0.070 0.000 0.249 24 G HA3 0.299 4.217 3.960 -0.070 0.000 0.249 24 G C -0.828 174.211 174.900 0.232 0.000 1.263 24 G CA -0.218 44.960 45.100 0.129 0.000 0.846 24 G HN 0.866 nan 8.290 nan 0.000 0.555 25 c N 3.317 122.040 118.600 0.204 0.000 3.362 25 c HA 0.500 5.028 4.570 -0.070 0.000 0.276 25 c C -0.616 173.501 174.090 0.046 0.000 1.102 25 c CA -0.580 55.823 56.329 0.123 0.000 1.361 25 c CB -0.846 41.747 42.510 0.138 0.000 1.822 25 c HN 0.519 nan 8.230 nan 0.000 0.538 26 V N 5.002 124.925 119.914 0.015 0.000 2.448 26 V HA 0.459 4.538 4.120 -0.070 0.000 0.295 26 V C 0.087 176.170 176.094 -0.018 0.000 1.025 26 V CA -0.468 61.822 62.300 -0.018 0.000 0.859 26 V CB 1.811 33.611 31.823 -0.037 0.000 0.988 26 V HN 0.497 nan 8.190 nan 0.000 0.431 27 V N 5.303 125.207 119.914 -0.017 0.000 2.432 27 V HA 0.231 4.309 4.120 -0.070 0.000 0.271 27 V C 0.195 176.290 176.094 0.003 0.000 1.046 27 V CA -0.660 61.637 62.300 -0.004 0.000 0.945 27 V CB 1.291 33.118 31.823 0.007 0.000 0.992 27 V HN 0.805 nan 8.190 nan 0.000 0.471 28 Q N 6.035 125.839 119.800 0.006 0.000 2.307 28 Q HA 0.382 4.680 4.340 -0.070 0.000 0.261 28 Q C -0.223 175.795 176.000 0.030 0.000 1.051 28 Q CA 0.159 55.971 55.803 0.015 0.000 0.911 28 Q CB 0.570 29.316 28.738 0.013 0.000 1.227 28 Q HN 0.523 nan 8.270 nan 0.000 0.418 29 R N 0.653 121.183 120.500 0.049 0.000 2.808 29 R HA 0.336 4.634 4.340 -0.070 0.000 0.272 29 R C 1.116 177.461 176.300 0.075 0.000 0.995 29 R CA -0.409 55.728 56.100 0.060 0.000 0.917 29 R CB 0.914 31.258 30.300 0.072 0.000 1.217 29 R HN 0.599 nan 8.270 nan 0.000 0.471 30 T N -2.691 111.900 114.554 0.061 0.000 2.942 30 T HA -0.005 4.303 4.350 -0.070 0.000 0.265 30 T C 0.709 175.450 174.700 0.069 0.000 1.062 30 T CA 0.572 62.709 62.100 0.061 0.000 1.139 30 T CB 0.264 69.157 68.868 0.042 0.000 0.883 30 T HN 0.551 nan 8.240 nan 0.000 0.468 31 E N 1.178 121.417 120.200 0.066 0.000 2.313 31 E HA 0.160 4.468 4.350 -0.070 0.000 0.272 31 E C -0.832 175.827 176.600 0.097 0.000 1.038 31 E CA -0.460 55.976 56.400 0.060 0.000 0.863 31 E CB 0.732 30.460 29.700 0.046 0.000 1.060 31 E HN 0.390 nan 8.360 nan 0.000 0.402 32 E N 3.486 123.720 120.200 0.056 0.000 2.052 32 E HA 0.124 4.433 4.350 -0.070 0.000 0.283 32 E C -0.747 175.943 176.600 0.150 0.000 1.071 32 E CA -0.038 56.405 56.400 0.072 0.000 0.851 32 E CB 0.885 30.489 29.700 -0.160 0.000 1.066 32 E HN 0.215 nan 8.360 nan 0.000 0.396 33 K N 2.185 122.712 120.400 0.212 0.000 2.208 33 K HA 0.348 4.626 4.320 -0.070 0.000 0.247 33 K C -0.195 176.601 176.600 0.326 0.000 0.953 33 K CA -0.745 55.666 56.287 0.207 0.000 0.837 33 K CB 1.670 34.252 32.500 0.137 0.000 1.131 33 K HN 0.501 nan 8.250 nan 0.000 0.431 34 H N 0.212 119.371 119.070 0.150 0.000 2.690 34 H HA 0.089 4.604 4.556 -0.069 0.000 0.365 34 H C -0.158 175.227 175.328 0.095 0.000 1.142 34 H CA -0.715 55.424 56.048 0.152 0.000 1.417 34 H CB 1.039 30.924 29.762 0.206 0.000 1.446 34 H HN 0.091 nan 8.280 nan 0.000 0.599 35 V N 3.271 123.279 119.914 0.156 0.000 2.432 35 V HA -0.075 4.003 4.120 -0.070 0.000 0.271 35 V C 0.531 176.782 176.094 0.262 0.000 1.046 35 V CA 0.077 62.453 62.300 0.127 0.000 0.945 35 V CB 1.178 32.982 31.823 -0.032 0.000 0.992 35 V HN 0.830 nan 8.190 nan 0.000 0.471 36 D N 2.775 123.313 120.400 0.230 0.000 2.149 36 D HA 0.081 4.679 4.640 -0.070 0.000 0.206 36 D C 0.922 177.385 176.300 0.273 0.000 0.967 36 D CA 1.123 55.258 54.000 0.224 0.000 0.848 36 D CB 0.325 41.213 40.800 0.146 0.000 0.998 36 D HN 0.266 nan 8.370 nan 0.000 0.474 37 R N -0.111 120.556 120.500 0.278 0.000 2.564 37 R HA 0.486 4.785 4.340 -0.070 0.000 0.284 37 R C -1.525 174.942 176.300 0.278 0.000 1.031 37 R CA -0.626 55.654 56.100 0.300 0.000 0.904 37 R CB 2.257 32.666 30.300 0.181 0.000 1.199 37 R HN -0.205 nan 8.270 nan 0.000 0.443 38 V N 2.639 122.771 119.914 0.362 0.000 2.686 38 V HA 0.496 4.574 4.120 -0.070 0.000 0.306 38 V C -0.689 175.557 176.094 0.253 0.000 1.065 38 V CA -1.008 61.404 62.300 0.186 0.000 0.894 38 V CB 2.623 34.517 31.823 0.118 0.000 1.004 38 V HN 0.587 nan 8.190 nan 0.000 0.424 39 D N 2.474 122.941 120.400 0.112 0.000 2.649 39 D HA 0.434 5.032 4.640 -0.070 0.000 0.249 39 D C -1.422 174.875 176.300 -0.006 0.000 1.112 39 D CA -0.113 54.028 54.000 0.235 0.000 0.850 39 D CB 2.543 43.508 40.800 0.275 0.000 1.399 39 D HN 0.534 nan 8.370 nan 0.000 0.503 40 W N 2.048 123.458 121.300 0.182 0.000 2.471 40 W HA 0.503 5.121 4.660 -0.068 0.000 0.318 40 W C -0.341 176.158 176.519 -0.034 0.000 1.034 40 W CA -0.598 56.789 57.345 0.070 0.000 1.224 40 W CB 1.424 30.921 29.460 0.062 0.000 1.335 40 W HN 0.015 nan 8.180 nan 0.000 0.452 41 L N 4.041 125.297 121.223 0.056 0.000 2.362 41 L HA 0.558 4.857 4.340 -0.070 0.000 0.271 41 L C -1.170 175.630 176.870 -0.117 0.000 1.002 41 L CA -1.159 53.560 54.840 -0.202 0.000 0.818 41 L CB 1.862 43.701 42.059 -0.368 0.000 1.298 41 L HN 0.240 nan 8.230 nan 0.000 0.420 42 F N 2.847 122.580 119.950 -0.362 0.000 2.458 42 F HA 0.551 5.037 4.527 -0.068 0.000 0.336 42 F C -0.329 175.287 175.800 -0.308 0.000 1.114 42 F CA -0.668 57.032 58.000 -0.501 0.000 0.987 42 F CB 1.693 40.352 39.000 -0.567 0.000 1.130 42 F HN 0.367 nan 8.300 nan 0.000 0.458 43 S N 4.996 120.079 115.700 -1.029 0.000 2.538 43 S HA 0.445 4.874 4.470 -0.070 0.000 0.288 43 S C 0.329 174.243 174.600 -1.143 0.000 1.108 43 S CA -0.995 56.642 58.200 -0.939 0.000 0.971 43 S CB 2.243 65.162 63.200 -0.467 0.000 1.041 43 S HN 0.763 nan 8.310 nan 0.000 0.483 44 K N 1.196 121.055 120.400 -0.901 0.000 1.984 44 K HA -0.063 4.215 4.320 -0.070 0.000 0.209 44 K C 0.572 177.000 176.600 -0.288 0.000 1.046 44 K CA 1.953 57.941 56.287 -0.498 0.000 0.934 44 K CB -0.094 32.267 32.500 -0.232 0.000 0.717 44 K HN 0.792 nan 8.250 nan 0.000 0.438 45 D N -0.686 119.580 120.400 -0.224 0.000 2.540 45 D HA -0.012 4.586 4.640 -0.070 0.000 0.229 45 D C 1.221 177.410 176.300 -0.186 0.000 1.258 45 D CA -0.439 53.465 54.000 -0.159 0.000 1.158 45 D CB -0.198 40.550 40.800 -0.086 0.000 1.178 45 D HN -0.152 nan 8.370 nan 0.000 0.541 46 K N 0.134 120.455 120.400 -0.133 0.000 1.985 46 K HA -0.212 4.067 4.320 -0.070 0.000 0.210 46 K C 0.296 176.800 176.600 -0.161 0.000 1.047 46 K CA 2.275 58.478 56.287 -0.140 0.000 0.932 46 K CB -0.022 32.421 32.500 -0.095 0.000 0.716 46 K HN 0.372 nan 8.250 nan 0.000 0.439 47 D N -0.965 119.363 120.400 -0.121 0.000 2.802 47 D HA -0.182 4.416 4.640 -0.070 0.000 0.191 47 D C -0.032 176.217 176.300 -0.085 0.000 0.962 47 D CA 1.387 55.321 54.000 -0.110 0.000 1.004 47 D CB -1.504 39.203 40.800 -0.155 0.000 1.055 47 D HN 0.521 nan 8.370 nan 0.000 0.451 48 D N -1.559 118.792 120.400 -0.082 0.000 3.041 48 D HA -0.204 4.395 4.640 -0.070 0.000 0.214 48 D C -0.113 176.140 176.300 -0.078 0.000 1.153 48 D CA 1.952 55.909 54.000 -0.071 0.000 0.972 48 D CB -1.023 39.746 40.800 -0.050 0.000 1.126 48 D HN 0.830 nan 8.370 nan 0.000 0.400 49 A N -0.884 121.874 122.820 -0.102 0.000 2.401 49 A HA 0.770 5.048 4.320 -0.070 0.000 0.310 49 A C 0.030 177.520 177.584 -0.157 0.000 1.075 49 A CA 0.311 52.286 52.037 -0.102 0.000 0.746 49 A CB 1.962 20.918 19.000 -0.073 0.000 1.277 49 A HN 0.411 nan 8.150 nan 0.000 0.425 50 S N 0.456 116.079 115.700 -0.130 0.000 2.667 50 S HA 0.885 5.313 4.470 -0.070 0.000 0.292 50 S C -1.002 173.559 174.600 -0.064 0.000 1.126 50 S CA -0.563 57.538 58.200 -0.164 0.000 0.881 50 S CB 1.765 64.843 63.200 -0.205 0.000 1.132 50 S HN 1.061 nan 8.310 nan 0.000 0.492 51 E N -0.063 120.118 120.200 -0.032 0.000 2.372 51 E HA 0.387 4.695 4.350 -0.070 0.000 0.279 51 E C -1.893 174.746 176.600 0.065 0.000 0.946 51 E CA -0.922 55.546 56.400 0.112 0.000 0.769 51 E CB 0.765 30.628 29.700 0.272 0.000 1.230 51 E HN 0.614 nan 8.360 nan 0.000 0.442 52 Y N 1.374 121.762 120.300 0.146 0.000 2.425 52 Y HA 0.049 4.557 4.550 -0.070 0.000 0.331 52 Y C 1.227 177.209 175.900 0.137 0.000 1.157 52 Y CA 0.192 58.379 58.100 0.145 0.000 1.372 52 Y CB 1.380 39.944 38.460 0.172 0.000 1.253 52 Y HN 0.412 nan 8.280 nan 0.000 0.536 53 V N 3.724 123.696 119.914 0.097 0.000 2.492 53 V HA 0.068 4.146 4.120 -0.070 0.000 0.241 53 V C -0.040 176.146 176.094 0.154 0.000 1.041 53 V CA 0.619 62.784 62.300 -0.224 0.000 1.057 53 V CB 0.085 31.603 31.823 -0.508 0.000 0.711 53 V HN 0.643 nan 8.190 nan 0.000 0.468 54 L N 0.108 121.537 121.223 0.345 0.000 2.591 54 L HA 0.522 4.820 4.340 -0.070 0.000 0.257 54 L C -1.865 175.361 176.870 0.593 0.000 0.935 54 L CA -0.894 54.166 54.840 0.366 0.000 0.873 54 L CB 2.170 44.348 42.059 0.198 0.000 1.397 54 L HN 0.244 nan 8.230 nan 0.000 0.414 55 F N 2.698 122.809 119.950 0.269 0.000 2.593 55 F HA 0.775 5.261 4.527 -0.068 0.000 0.320 55 F C -1.594 174.396 175.800 0.317 0.000 1.060 55 F CA -1.233 56.931 58.000 0.273 0.000 0.940 55 F CB 1.300 40.370 39.000 0.117 0.000 1.268 55 F HN 0.492 nan 8.300 nan 0.000 0.475 56 Y N 3.503 123.965 120.300 0.269 0.000 2.396 56 Y HA 0.627 5.135 4.550 -0.070 0.000 0.332 56 Y C -2.057 173.990 175.900 0.246 0.000 1.034 56 Y CA -1.336 56.829 58.100 0.109 0.000 1.057 56 Y CB 1.494 39.995 38.460 0.068 0.000 1.220 56 Y HN 0.827 nan 8.280 nan 0.000 0.440 57 Y N 1.132 121.158 120.300 -0.457 0.000 2.592 57 Y HA 0.543 5.052 4.550 -0.068 0.000 0.334 57 Y C -0.059 175.569 175.900 -0.452 0.000 1.136 57 Y CA -1.480 56.413 58.100 -0.344 0.000 1.042 57 Y CB 1.149 39.578 38.460 -0.052 0.000 1.325 57 Y HN 0.555 nan 8.280 nan 0.000 0.457 58 S N 2.847 118.349 115.700 -0.330 0.000 3.559 58 S HA -0.271 4.158 4.470 -0.070 0.000 0.369 58 S C 0.148 174.499 174.600 -0.416 0.000 0.987 58 S CA 1.208 59.235 58.200 -0.287 0.000 1.187 58 S CB -1.706 61.400 63.200 -0.157 0.000 0.914 58 S HN 0.928 nan 8.310 nan 0.000 0.480 59 N N -1.819 116.565 118.700 -0.527 0.000 2.782 59 N HA -0.221 4.477 4.740 -0.070 0.000 0.251 59 N C -0.498 174.826 175.510 -0.311 0.000 1.101 59 N CA 1.697 54.559 53.050 -0.313 0.000 0.764 59 N CB -1.564 36.895 38.487 -0.046 0.000 1.122 59 N HN 0.927 nan 8.380 nan 0.000 0.561 60 L N -2.438 118.404 121.223 -0.635 0.000 2.409 60 L HA 0.763 5.061 4.340 -0.070 0.000 0.272 60 L C 0.100 176.804 176.870 -0.276 0.000 0.980 60 L CA -0.802 53.815 54.840 -0.372 0.000 0.826 60 L CB 2.186 43.997 42.059 -0.413 0.000 1.268 60 L HN 0.051 nan 8.230 nan 0.000 0.407 61 S N 2.149 117.877 115.700 0.047 0.000 2.554 61 S HA 0.669 5.097 4.470 -0.070 0.000 0.278 61 S C -0.072 174.452 174.600 -0.126 0.000 1.242 61 S CA -0.387 57.856 58.200 0.073 0.000 1.051 61 S CB 1.876 65.160 63.200 0.142 0.000 0.986 61 S HN 1.303 nan 8.310 nan 0.000 0.502 62 V N 1.950 121.715 119.914 -0.248 0.000 2.380 62 V HA 0.458 4.536 4.120 -0.070 0.000 0.268 62 V C -2.828 173.167 176.094 -0.165 0.000 1.008 62 V CA -2.419 59.691 62.300 -0.317 0.000 0.823 62 V CB 1.116 32.589 31.823 -0.583 0.000 1.053 62 V HN 0.808 nan 8.190 nan 0.000 0.446 63 P HA 0.309 nan 4.420 nan 0.000 0.268 63 P C -0.200 177.152 177.300 0.086 0.000 1.205 63 P CA 0.609 63.727 63.100 0.030 0.000 0.771 63 P CB 1.043 32.715 31.700 -0.045 0.000 0.858 64 T N -1.596 113.076 114.554 0.197 0.000 2.906 64 T HA 0.650 4.959 4.350 -0.070 0.000 0.295 64 T C 0.487 175.350 174.700 0.273 0.000 1.061 64 T CA 0.065 62.311 62.100 0.243 0.000 1.000 64 T CB 1.592 70.673 68.868 0.356 0.000 1.103 64 T HN 0.732 nan 8.240 nan 0.000 0.486 65 G N 2.794 111.715 108.800 0.202 0.000 2.574 65 G HA2 -0.358 3.560 3.960 -0.070 0.000 0.286 65 G HA3 -0.358 3.560 3.960 -0.070 0.000 0.286 65 G C 0.767 175.717 174.900 0.084 0.000 1.212 65 G CA 0.691 45.892 45.100 0.167 0.000 0.979 65 G HN 1.379 nan 8.290 nan 0.000 0.557 66 R N 0.279 120.776 120.500 -0.006 0.000 2.323 66 R HA 0.319 4.618 4.340 -0.070 0.000 0.198 66 R C 1.587 177.668 176.300 -0.365 0.000 0.988 66 R CA 1.609 57.583 56.100 -0.211 0.000 1.041 66 R CB -0.245 29.868 30.300 -0.312 0.000 0.926 66 R HN 0.396 nan 8.270 nan 0.000 0.476 67 F N 0.820 120.773 119.950 0.005 0.000 2.695 67 F HA 0.228 4.713 4.527 -0.070 0.000 0.303 67 F C 2.367 178.134 175.800 -0.056 0.000 1.091 67 F CA -0.285 57.697 58.000 -0.029 0.000 1.300 67 F CB 0.148 39.148 39.000 -0.001 0.000 1.071 67 F HN 0.050 nan 8.300 nan 0.000 0.578 68 Q N 0.655 120.510 119.800 0.093 0.000 2.170 68 Q HA -0.200 4.098 4.340 -0.070 0.000 0.203 68 Q C 0.987 176.970 176.000 -0.028 0.000 0.976 68 Q CA 1.587 57.417 55.803 0.044 0.000 0.858 68 Q CB -0.039 28.725 28.738 0.042 0.000 0.907 68 Q HN 0.310 nan 8.270 nan 0.000 0.433 69 N N -1.024 117.653 118.700 -0.038 0.000 2.205 69 N HA 0.128 4.826 4.740 -0.070 0.000 0.201 69 N C 0.176 175.644 175.510 -0.070 0.000 1.128 69 N CA 0.050 53.070 53.050 -0.051 0.000 0.867 69 N CB 0.618 39.092 38.487 -0.021 0.000 0.996 69 N HN 0.093 nan 8.380 nan 0.000 0.503 70 R N -0.940 119.501 120.500 -0.098 0.000 2.509 70 R HA 0.252 4.550 4.340 -0.070 0.000 0.297 70 R C -0.247 175.965 176.300 -0.147 0.000 0.951 70 R CA 0.065 56.133 56.100 -0.053 0.000 1.103 70 R CB 0.767 31.060 30.300 -0.011 0.000 1.283 70 R HN 0.066 nan 8.270 nan 0.000 0.534 71 S N 0.396 115.868 115.700 -0.380 0.000 2.513 71 S HA 0.523 4.951 4.470 -0.070 0.000 0.299 71 S C -0.792 173.425 174.600 -0.639 0.000 1.087 71 S CA -0.691 57.306 58.200 -0.339 0.000 1.012 71 S CB 1.848 64.978 63.200 -0.118 0.000 1.044 71 S HN 0.148 nan 8.310 nan 0.000 0.485 72 H N 1.324 120.332 119.070 -0.103 0.000 3.029 72 H HA 0.350 4.866 4.556 -0.067 0.000 0.358 72 H C -1.621 173.635 175.328 -0.119 0.000 1.129 72 H CA -0.754 55.243 56.048 -0.084 0.000 1.230 72 H CB 1.545 31.265 29.762 -0.071 0.000 1.827 72 H HN 0.556 nan 8.280 nan 0.000 0.530 73 L N 3.711 124.953 121.223 0.031 0.000 2.295 73 L HA 0.084 4.383 4.340 -0.070 0.000 0.288 73 L C 0.929 177.780 176.870 -0.030 0.000 1.079 73 L CA -0.028 54.797 54.840 -0.024 0.000 0.830 73 L CB 0.263 42.292 42.059 -0.051 0.000 1.200 73 L HN 0.602 nan 8.230 nan 0.000 0.438 74 V N 2.007 121.895 119.914 -0.042 0.000 3.643 74 V HA 0.510 4.588 4.120 -0.070 0.000 0.280 74 V C 1.014 177.080 176.094 -0.048 0.000 1.351 74 V CA 0.279 62.553 62.300 -0.042 0.000 1.073 74 V CB -0.515 31.280 31.823 -0.047 0.000 0.863 74 V HN 0.680 nan 8.190 nan 0.000 0.436 75 G N 0.742 109.509 108.800 -0.055 0.000 2.544 75 G HA2 0.211 4.130 3.960 -0.070 0.000 0.242 75 G HA3 0.211 4.130 3.960 -0.070 0.000 0.242 75 G C -0.509 174.335 174.900 -0.095 0.000 1.247 75 G CA 0.048 45.112 45.100 -0.060 0.000 0.840 75 G HN 0.302 nan 8.290 nan 0.000 0.578 76 D N 0.822 121.183 120.400 -0.064 0.000 2.357 76 D HA 0.038 4.637 4.640 -0.070 0.000 0.265 76 D C 1.948 178.162 176.300 -0.144 0.000 1.334 76 D CA 0.173 54.141 54.000 -0.052 0.000 0.984 76 D CB 0.395 41.233 40.800 0.064 0.000 1.077 76 D HN 0.338 nan 8.370 nan 0.000 0.514 77 T N 0.922 115.261 114.554 -0.358 0.000 3.163 77 T HA -0.062 4.246 4.350 -0.070 0.000 0.260 77 T C 1.179 175.473 174.700 -0.677 0.000 1.156 77 T CA 0.299 62.090 62.100 -0.516 0.000 1.072 77 T CB -0.449 68.014 68.868 -0.675 0.000 0.937 77 T HN 0.219 nan 8.240 nan 0.000 0.528 78 F N 0.215 120.118 119.950 -0.077 0.000 2.695 78 F HA 0.377 4.861 4.527 -0.071 0.000 0.303 78 F C 1.079 176.954 175.800 0.124 0.000 1.091 78 F CA -0.862 57.066 58.000 -0.121 0.000 1.300 78 F CB 0.099 38.969 39.000 -0.217 0.000 1.071 78 F HN 0.313 nan 8.300 nan 0.000 0.578 79 H N 0.369 119.497 119.070 0.097 0.000 2.712 79 H HA 0.263 4.777 4.556 -0.070 0.000 0.226 79 H C -0.275 175.080 175.328 0.047 0.000 1.422 79 H CA -1.413 54.691 56.048 0.094 0.000 1.270 79 H CB -0.979 28.835 29.762 0.087 0.000 1.891 79 H HN 0.105 nan 8.280 nan 0.000 0.518 80 N N 0.194 118.982 118.700 0.147 0.000 2.741 80 N HA -0.218 4.481 4.740 -0.070 0.000 0.251 80 N C -1.085 174.412 175.510 -0.022 0.000 1.112 80 N CA 1.289 54.374 53.050 0.058 0.000 0.750 80 N CB -0.756 37.771 38.487 0.067 0.000 1.119 80 N HN 0.556 nan 8.380 nan 0.000 0.561 81 D N -0.653 119.718 120.400 -0.049 0.000 2.542 81 D HA 0.559 5.157 4.640 -0.070 0.000 0.252 81 D C 0.419 176.678 176.300 -0.069 0.000 1.222 81 D CA -0.391 53.572 54.000 -0.061 0.000 0.895 81 D CB 0.815 41.565 40.800 -0.083 0.000 1.207 81 D HN 0.194 nan 8.370 nan 0.000 0.558 82 G N 2.047 110.840 108.800 -0.011 0.000 3.936 82 G HA2 0.177 4.095 3.960 -0.070 0.000 0.296 82 G HA3 0.177 4.095 3.960 -0.070 0.000 0.296 82 G C 0.149 175.203 174.900 0.257 0.000 1.121 82 G CA -0.357 44.768 45.100 0.042 0.000 0.899 82 G HN 0.373 nan 8.290 nan 0.000 0.542 83 S N -0.044 115.753 115.700 0.161 0.000 2.572 83 S HA 0.329 4.757 4.470 -0.070 0.000 0.279 83 S C -0.263 174.342 174.600 0.009 0.000 1.341 83 S CA -0.125 58.177 58.200 0.171 0.000 1.043 83 S CB 1.737 64.970 63.200 0.055 0.000 0.887 83 S HN 0.369 nan 8.310 nan 0.000 0.516 84 L N 3.262 124.333 121.223 -0.254 0.000 2.329 84 L HA 0.706 5.004 4.340 -0.070 0.000 0.279 84 L C -1.112 175.534 176.870 -0.375 0.000 1.014 84 L CA -0.705 53.812 54.840 -0.539 0.000 0.814 84 L CB 1.432 42.633 42.059 -1.429 0.000 1.257 84 L HN 0.580 nan 8.230 nan 0.000 0.424 85 L N 5.436 126.522 121.223 -0.228 0.000 2.287 85 L HA 0.582 4.880 4.340 -0.070 0.000 0.287 85 L C -1.364 175.434 176.870 -0.121 0.000 1.022 85 L CA -0.292 54.461 54.840 -0.145 0.000 0.814 85 L CB 1.386 43.411 42.059 -0.056 0.000 1.217 85 L HN 0.698 nan 8.230 nan 0.000 0.420 86 L N 5.055 126.171 121.223 -0.179 0.000 2.296 86 L HA 0.538 4.837 4.340 -0.070 0.000 0.286 86 L C -0.501 176.327 176.870 -0.070 0.000 1.023 86 L CA 0.120 54.882 54.840 -0.130 0.000 0.812 86 L CB 1.478 43.400 42.059 -0.228 0.000 1.223 86 L HN 0.722 nan 8.230 nan 0.000 0.421 87 Q N 2.408 122.202 119.800 -0.010 0.000 2.215 87 Q HA 0.310 4.608 4.340 -0.070 0.000 0.256 87 Q C -0.474 175.512 176.000 -0.023 0.000 0.972 87 Q CA -0.727 55.069 55.803 -0.012 0.000 0.889 87 Q CB 1.193 29.949 28.738 0.029 0.000 1.281 87 Q HN 0.699 nan 8.270 nan 0.000 0.456 88 D N 0.223 120.605 120.400 -0.031 0.000 2.697 88 D HA -0.161 4.437 4.640 -0.070 0.000 0.235 88 D C -1.105 175.175 176.300 -0.034 0.000 1.167 88 D CA 0.203 54.184 54.000 -0.031 0.000 0.656 88 D CB -0.690 40.091 40.800 -0.032 0.000 1.025 88 D HN 0.239 nan 8.370 nan 0.000 0.419 89 V N 1.119 121.014 119.914 -0.031 0.000 2.694 89 V HA -0.001 4.077 4.120 -0.070 0.000 0.306 89 V C 1.182 177.263 176.094 -0.021 0.000 1.054 89 V CA 0.805 63.085 62.300 -0.032 0.000 1.161 89 V CB 1.046 32.850 31.823 -0.031 0.000 0.916 89 V HN 0.306 nan 8.190 nan 0.000 0.490 90 Q N 3.234 123.014 119.800 -0.033 0.000 2.359 90 Q HA 0.392 4.691 4.340 -0.070 0.000 0.275 90 Q C 0.775 176.773 176.000 -0.004 0.000 1.082 90 Q CA -0.985 54.802 55.803 -0.026 0.000 0.849 90 Q CB 1.480 30.181 28.738 -0.061 0.000 1.377 90 Q HN 0.395 nan 8.270 nan 0.000 0.452 91 K N 0.773 121.181 120.400 0.014 0.000 2.103 91 K HA -0.099 4.180 4.320 -0.070 0.000 0.207 91 K C 1.511 178.138 176.600 0.045 0.000 1.048 91 K CA 1.445 57.755 56.287 0.038 0.000 0.930 91 K CB -0.315 32.210 32.500 0.043 0.000 0.716 91 K HN 0.761 nan 8.250 nan 0.000 0.444 92 A N 1.200 124.033 122.820 0.022 0.000 2.216 92 A HA -0.118 4.160 4.320 -0.070 0.000 0.214 92 A C 1.062 178.669 177.584 0.038 0.000 1.160 92 A CA 1.361 53.423 52.037 0.042 0.000 0.725 92 A CB -0.155 18.843 19.000 -0.003 0.000 0.784 92 A HN 0.210 nan 8.150 nan 0.000 0.472 93 D N -0.317 120.063 120.400 -0.033 0.000 2.340 93 D HA 0.036 4.634 4.640 -0.070 0.000 0.220 93 D C 0.562 176.890 176.300 0.047 0.000 1.039 93 D CA 0.119 54.035 54.000 -0.140 0.000 0.866 93 D CB -0.039 40.734 40.800 -0.046 0.000 0.913 93 D HN 0.711 nan 8.370 nan 0.000 0.523 94 E N 0.497 120.791 120.200 0.156 0.000 2.324 94 E HA 0.359 4.667 4.350 -0.070 0.000 0.271 94 E C 0.500 177.249 176.600 0.248 0.000 1.028 94 E CA -0.100 56.385 56.400 0.142 0.000 0.890 94 E CB 0.341 30.076 29.700 0.060 0.000 1.004 94 E HN 0.175 nan 8.360 nan 0.000 0.431 95 G N 3.441 112.317 108.800 0.126 0.000 2.373 95 G HA2 0.055 3.973 3.960 -0.070 0.000 0.250 95 G HA3 0.055 3.973 3.960 -0.070 0.000 0.250 95 G C -1.259 173.658 174.900 0.027 0.000 1.304 95 G CA -0.679 44.410 45.100 -0.018 0.000 0.948 95 G HN 0.507 nan 8.290 nan 0.000 0.474 96 I N 0.702 121.194 120.570 -0.130 0.000 2.378 96 I HA 0.510 4.638 4.170 -0.070 0.000 0.291 96 I C -1.224 174.853 176.117 -0.067 0.000 0.992 96 I CA -0.735 60.544 61.300 -0.035 0.000 1.154 96 I CB 1.799 39.734 38.000 -0.108 0.000 1.315 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Y N 3.633 124.033 120.300 0.166 0.000 2.328 97 Y HA 0.443 4.952 4.550 -0.069 0.000 0.337 97 Y C 0.207 176.227 175.900 0.200 0.000 0.966 97 Y CA -0.708 57.545 58.100 0.255 0.000 1.136 97 Y CB 1.892 40.532 38.460 0.300 0.000 1.170 97 Y HN 0.387 nan 8.280 nan 0.000 0.470 98 T N 2.914 117.574 114.554 0.175 0.000 2.770 98 T HA 0.247 4.555 4.350 -0.070 0.000 0.283 98 T C -0.763 173.766 174.700 -0.285 0.000 0.988 98 T CA -0.516 61.561 62.100 -0.038 0.000 0.957 98 T CB 0.664 69.478 68.868 -0.090 0.000 0.930 98 T HN 0.751 nan 8.240 nan 0.000 0.443 99 c N 4.615 122.827 118.600 -0.646 0.000 2.347 99 c HA 0.449 4.977 4.570 -0.070 0.000 0.353 99 c C 0.051 173.832 174.090 -0.515 0.000 1.273 99 c CA -0.479 55.189 56.329 -1.102 0.000 1.861 99 c CB -0.770 40.835 42.510 -1.509 0.000 2.420 99 c HN 0.848 nan 8.230 nan 0.000 0.542 100 E N 5.075 125.041 120.200 -0.391 0.000 2.165 100 E HA 0.556 4.865 4.350 -0.070 0.000 0.266 100 E C -0.999 175.510 176.600 -0.152 0.000 0.889 100 E CA -0.269 56.011 56.400 -0.200 0.000 0.756 100 E CB 2.261 31.894 29.700 -0.113 0.000 1.131 100 E HN 0.744 nan 8.360 nan 0.000 0.411 101 I N 2.147 122.654 120.570 -0.105 0.000 2.569 101 I HA 0.387 4.515 4.170 -0.070 0.000 0.290 101 I C -1.344 174.770 176.117 -0.005 0.000 1.088 101 I CA -0.672 60.598 61.300 -0.050 0.000 1.047 101 I CB 1.580 39.533 38.000 -0.078 0.000 1.237 101 I HN 0.392 nan 8.210 nan 0.000 0.421 102 R N 7.390 127.913 120.500 0.038 0.000 2.599 102 R HA 0.648 4.946 4.340 -0.070 0.000 0.295 102 R C -1.685 174.659 176.300 0.074 0.000 0.963 102 R CA -0.678 55.451 56.100 0.048 0.000 0.883 102 R CB 1.655 31.986 30.300 0.052 0.000 1.171 102 R HN 0.659 nan 8.270 nan 0.000 0.450 103 L N 2.935 124.198 121.223 0.066 0.000 2.379 103 L HA 0.392 4.691 4.340 -0.070 0.000 0.269 103 L C 0.327 177.251 176.870 0.090 0.000 1.084 103 L CA -0.742 54.150 54.840 0.086 0.000 0.802 103 L CB 1.112 43.217 42.059 0.076 0.000 1.175 103 L HN 0.554 nan 8.230 nan 0.000 0.448 104 K N 1.857 122.325 120.400 0.114 0.000 2.484 104 K HA -0.119 4.159 4.320 -0.070 0.000 0.280 104 K C 0.518 177.149 176.600 0.052 0.000 1.013 104 K CA 0.449 56.790 56.287 0.091 0.000 1.029 104 K CB 0.035 32.595 32.500 0.100 0.000 0.902 104 K HN 0.644 nan 8.250 nan 0.000 0.481 105 N N 1.786 120.510 118.700 0.039 0.000 2.829 105 N HA -0.177 4.522 4.740 -0.070 0.000 0.250 105 N C -1.655 173.872 175.510 0.027 0.000 1.090 105 N CA 1.511 54.576 53.050 0.025 0.000 0.781 105 N CB -0.580 37.914 38.487 0.012 0.000 1.124 105 N HN 0.761 nan 8.380 nan 0.000 0.559 106 E N -1.381 118.839 120.200 0.034 0.000 2.312 106 E HA 0.455 4.763 4.350 -0.070 0.000 0.267 106 E C -0.074 176.542 176.600 0.027 0.000 0.894 106 E CA -0.620 55.798 56.400 0.029 0.000 0.773 106 E CB 1.419 31.139 29.700 0.033 0.000 1.241 106 E HN 0.048 nan 8.360 nan 0.000 0.432 107 S N 0.898 116.611 115.700 0.020 0.000 2.492 107 S HA 0.167 4.595 4.470 -0.070 0.000 0.218 107 S C 0.686 175.294 174.600 0.014 0.000 1.016 107 S CA 0.148 58.358 58.200 0.017 0.000 0.916 107 S CB 0.275 63.482 63.200 0.012 0.000 0.791 107 S HN 0.412 nan 8.310 nan 0.000 0.513 108 M N 1.996 121.604 119.600 0.013 0.000 2.233 108 M HA 0.219 4.657 4.480 -0.070 0.000 0.350 108 M C -0.948 175.355 176.300 0.006 0.000 1.176 108 M CA 0.130 55.435 55.300 0.007 0.000 1.150 108 M CB 0.987 33.591 32.600 0.006 0.000 1.530 108 M HN -0.099 nan 8.290 nan 0.000 0.459 109 V N 4.406 124.318 119.914 -0.002 0.000 2.448 109 V HA 0.383 4.462 4.120 -0.070 0.000 0.295 109 V C -0.162 175.918 176.094 -0.023 0.000 1.025 109 V CA -0.695 61.599 62.300 -0.010 0.000 0.859 109 V CB 1.708 33.523 31.823 -0.012 0.000 0.988 109 V HN 0.863 nan 8.190 nan 0.000 0.431 110 M N 5.335 124.916 119.600 -0.032 0.000 2.216 110 M HA 0.469 4.908 4.480 -0.070 0.000 0.356 110 M C -0.669 175.585 176.300 -0.077 0.000 1.205 110 M CA -0.135 55.138 55.300 -0.045 0.000 1.122 110 M CB 0.592 33.166 32.600 -0.042 0.000 1.571 110 M HN 0.573 nan 8.290 nan 0.000 0.464 111 K N 4.837 125.192 120.400 -0.075 0.000 2.463 111 K HA 0.389 4.667 4.320 -0.070 0.000 0.255 111 K C -1.234 175.313 176.600 -0.088 0.000 0.942 111 K CA -0.726 55.502 56.287 -0.099 0.000 0.814 111 K CB 2.095 34.548 32.500 -0.078 0.000 1.122 111 K HN 0.516 nan 8.250 nan 0.000 0.425 112 K N 4.455 124.782 120.400 -0.123 0.000 2.604 112 K HA 0.315 4.593 4.320 -0.070 0.000 0.247 112 K C -2.763 173.804 176.600 -0.056 0.000 0.956 112 K CA -1.872 54.368 56.287 -0.079 0.000 0.896 112 K CB 1.564 34.014 32.500 -0.083 0.000 1.131 112 K HN 0.298 nan 8.250 nan 0.000 0.440 113 P HA 0.210 nan 4.420 nan 0.000 0.284 113 P C -0.845 176.518 177.300 0.104 0.000 1.253 113 P CA -0.539 62.587 63.100 0.043 0.000 0.800 113 P CB 1.633 33.346 31.700 0.023 0.000 0.961 114 V N 2.855 122.879 119.914 0.183 0.000 2.531 114 V HA 0.295 4.373 4.120 -0.070 0.000 0.301 114 V C 0.172 176.389 176.094 0.206 0.000 1.034 114 V CA -0.633 61.786 62.300 0.199 0.000 0.865 114 V CB 1.770 33.739 31.823 0.244 0.000 0.995 114 V HN 0.476 nan 8.190 nan 0.000 0.424 115 E N 3.530 123.821 120.200 0.152 0.000 2.197 115 E HA 0.507 4.816 4.350 -0.070 0.000 0.281 115 E C -1.137 175.467 176.600 0.007 0.000 0.995 115 E CA -0.750 55.689 56.400 0.064 0.000 0.808 115 E CB 2.322 32.085 29.700 0.104 0.000 1.093 115 E HN 0.404 nan 8.360 nan 0.000 0.394 116 L N 4.387 125.553 121.223 -0.096 0.000 2.305 116 L HA 0.421 4.719 4.340 -0.070 0.000 0.284 116 L C -1.763 174.906 176.870 -0.335 0.000 1.013 116 L CA -0.331 54.455 54.840 -0.090 0.000 0.819 116 L CB 0.440 42.512 42.059 0.022 0.000 1.227 116 L HN 0.485 nan 8.230 nan 0.000 0.417 117 W N 4.731 126.073 121.300 0.071 0.000 2.520 117 W HA 0.692 5.310 4.660 -0.070 0.000 0.323 117 W C -0.791 175.735 176.519 0.012 0.000 1.062 117 W CA -0.773 56.601 57.345 0.048 0.000 1.215 117 W CB 1.780 31.253 29.460 0.022 0.000 1.340 117 W HN 0.162 nan 8.180 nan 0.000 0.516 118 V N 5.086 125.132 119.914 0.220 0.000 2.409 118 V HA 0.401 4.480 4.120 -0.070 0.000 0.291 118 V C 0.016 176.170 176.094 0.099 0.000 1.020 118 V CA -0.936 61.430 62.300 0.111 0.000 0.848 118 V CB 0.766 32.635 31.823 0.078 0.000 0.990 118 V HN 0.430 nan 8.190 nan 0.000 0.430 119 L N 5.938 127.176 121.223 0.024 0.000 2.416 119 L HA 0.540 4.838 4.340 -0.070 0.000 0.262 119 L C -2.161 174.773 176.870 0.107 0.000 1.093 119 L CA -1.972 52.881 54.840 0.023 0.000 0.801 119 L CB 1.294 43.266 42.059 -0.144 0.000 1.191 119 L HN 0.384 nan 8.230 nan 0.000 0.459 120 P HA -0.046 nan 4.420 nan 0.000 0.267 120 P C -0.704 176.713 177.300 0.196 0.000 1.201 120 P CA -0.142 63.041 63.100 0.137 0.000 0.775 120 P CB 0.366 32.130 31.700 0.107 0.000 0.854 121 E N 1.628 121.897 120.200 0.116 0.000 2.442 121 E HA -0.071 4.237 4.350 -0.070 0.000 0.262 121 E C -0.288 176.319 176.600 0.011 0.000 1.004 121 E CA 0.036 56.484 56.400 0.080 0.000 0.928 121 E CB 0.288 30.013 29.700 0.041 0.000 0.937 121 E HN 0.340 nan 8.360 nan 0.000 0.446 122 E N 3.958 124.101 120.200 -0.094 0.000 2.398 122 E HA 0.091 4.400 4.350 -0.070 0.000 0.263 122 E C -2.054 174.505 176.600 -0.068 0.000 1.046 122 E CA -1.525 54.770 56.400 -0.175 0.000 0.908 122 E CB 0.329 29.878 29.700 -0.252 0.000 0.963 122 E HN 0.419 nan 8.360 nan 0.000 0.431 123 P HA -0.039 nan 4.420 nan 0.000 0.266 123 P C 0.201 177.498 177.300 -0.005 0.000 1.195 123 P CA 0.161 63.252 63.100 -0.015 0.000 0.768 123 P CB 0.595 32.291 31.700 -0.005 0.000 0.838 124 R N 1.361 121.867 120.500 0.009 0.000 2.092 124 R HA -0.076 4.222 4.340 -0.070 0.000 0.231 124 R C -0.212 176.113 176.300 0.042 0.000 1.119 124 R CA 1.192 57.306 56.100 0.023 0.000 0.970 124 R CB -0.005 30.306 30.300 0.019 0.000 0.864 124 R HN 0.526 nan 8.270 nan 0.000 0.440 125 D N 0.279 120.706 120.400 0.044 0.000 2.210 125 D HA 0.211 4.809 4.640 -0.070 0.000 0.249 125 D C -1.178 175.162 176.300 0.066 0.000 1.078 125 D CA -0.274 53.769 54.000 0.071 0.000 0.875 125 D CB 1.794 42.645 40.800 0.085 0.000 1.175 125 D HN -0.024 nan 8.370 nan 0.000 0.440 126 L N 2.003 123.273 121.223 0.079 0.000 2.343 126 L HA 0.423 4.721 4.340 -0.070 0.000 0.278 126 L C -0.710 176.195 176.870 0.058 0.000 0.996 126 L CA -0.573 54.294 54.840 0.045 0.000 0.831 126 L CB 1.275 43.342 42.059 0.013 0.000 1.232 126 L HN 0.245 nan 8.230 nan 0.000 0.413 127 R N 4.096 124.611 120.500 0.025 0.000 2.265 127 R HA 0.764 5.062 4.340 -0.070 0.000 0.319 127 R C -1.228 175.044 176.300 -0.047 0.000 1.006 127 R CA -0.433 55.654 56.100 -0.021 0.000 0.880 127 R CB 1.067 31.336 30.300 -0.051 0.000 1.077 127 R HN 0.619 nan 8.270 nan 0.000 0.454 128 V N 1.318 121.198 119.914 -0.058 0.000 2.841 128 V HA 0.656 4.734 4.120 -0.070 0.000 0.310 128 V C -0.766 175.293 176.094 -0.058 0.000 1.090 128 V CA -1.318 60.951 62.300 -0.052 0.000 0.930 128 V CB 2.090 33.886 31.823 -0.045 0.000 1.014 128 V HN 0.634 nan 8.190 nan 0.000 0.425 129 R N 1.960 122.430 120.500 -0.050 0.000 2.500 129 R HA 0.685 4.983 4.340 -0.070 0.000 0.277 129 R C -0.403 175.880 176.300 -0.029 0.000 1.026 129 R CA -0.565 55.509 56.100 -0.043 0.000 1.058 129 R CB 1.644 31.921 30.300 -0.039 0.000 1.078 129 R HN 0.750 nan 8.270 nan 0.000 0.509 130 V N 2.898 122.800 119.914 -0.020 0.000 2.617 130 V HA 0.153 4.232 4.120 -0.070 0.000 0.304 130 V C 1.493 177.578 176.094 -0.016 0.000 1.040 130 V CA 2.087 64.380 62.300 -0.011 0.000 1.149 130 V CB 0.687 32.508 31.823 -0.004 0.000 0.914 130 V HN 1.029 nan 8.190 nan 0.000 0.487 131 G N 3.677 112.467 108.800 -0.016 0.000 2.213 131 G HA2 -0.182 3.736 3.960 -0.070 0.000 0.236 131 G HA3 -0.182 3.736 3.960 -0.070 0.000 0.236 131 G C 0.007 174.892 174.900 -0.025 0.000 0.991 131 G CA 0.106 45.195 45.100 -0.019 0.000 0.629 131 G HN 0.655 nan 8.290 nan 0.000 0.517 132 D N 0.670 121.052 120.400 -0.029 0.000 2.387 132 D HA 0.605 5.203 4.640 -0.070 0.000 0.251 132 D C 0.474 176.746 176.300 -0.046 0.000 1.141 132 D CA 0.411 54.389 54.000 -0.036 0.000 0.987 132 D CB 0.942 41.718 40.800 -0.039 0.000 1.116 132 D HN 0.061 nan 8.370 nan 0.000 0.491 133 T N 0.098 114.621 114.554 -0.052 0.000 2.902 133 T HA 0.539 4.848 4.350 -0.070 0.000 0.283 133 T C 0.002 174.653 174.700 -0.081 0.000 1.009 133 T CA -0.337 61.723 62.100 -0.067 0.000 1.051 133 T CB 1.550 70.381 68.868 -0.061 0.000 0.999 133 T HN 0.206 nan 8.240 nan 0.000 0.474 134 T N 1.426 115.914 114.554 -0.111 0.000 2.864 134 T HA 0.509 4.817 4.350 -0.070 0.000 0.299 134 T C -1.598 173.003 174.700 -0.164 0.000 1.166 134 T CA -0.676 61.348 62.100 -0.126 0.000 1.007 134 T CB 2.001 70.789 68.868 -0.134 0.000 1.219 134 T HN 0.616 nan 8.240 nan 0.000 0.506 135 Q N 2.082 121.791 119.800 -0.152 0.000 2.266 135 Q HA 0.683 4.981 4.340 -0.070 0.000 0.261 135 Q C -1.337 174.539 176.000 -0.206 0.000 0.985 135 Q CA -0.696 55.002 55.803 -0.175 0.000 0.873 135 Q CB 1.364 30.035 28.738 -0.112 0.000 1.306 135 Q HN 0.630 nan 8.270 nan 0.000 0.447 136 M N 3.418 122.840 119.600 -0.297 0.000 2.134 136 M HA 0.417 4.855 4.480 -0.070 0.000 0.310 136 M C -0.728 175.532 176.300 -0.066 0.000 0.966 136 M CA -0.429 54.716 55.300 -0.257 0.000 0.922 136 M CB 1.906 34.173 32.600 -0.554 0.000 1.537 136 M HN 0.505 nan 8.290 nan 0.000 0.424 137 R N 2.272 122.845 120.500 0.120 0.000 2.428 137 R HA 0.727 5.025 4.340 -0.070 0.000 0.294 137 R C -1.626 174.852 176.300 0.297 0.000 1.000 137 R CA -0.297 55.907 56.100 0.173 0.000 0.960 137 R CB 1.548 31.896 30.300 0.079 0.000 1.076 137 R HN 0.857 nan 8.270 nan 0.000 0.475 138 c N 3.601 122.364 118.600 0.273 0.000 2.924 138 c HA 0.561 5.090 4.570 -0.070 0.000 0.400 138 c C -1.534 172.609 174.090 0.088 0.000 1.032 138 c CA -0.091 56.327 56.329 0.149 0.000 1.236 138 c CB 0.629 43.182 42.510 0.071 0.000 1.660 138 c HN 0.979 nan 8.230 nan 0.000 0.510 139 S N 5.503 121.227 115.700 0.040 0.000 2.547 139 S HA 0.745 5.173 4.470 -0.070 0.000 0.270 139 S C -1.292 173.310 174.600 0.004 0.000 1.150 139 S CA -0.717 57.498 58.200 0.026 0.000 0.850 139 S CB 0.976 64.200 63.200 0.039 0.000 1.118 139 S HN 0.734 nan 8.310 nan 0.000 0.461 140 I N 2.004 122.570 120.570 -0.007 0.000 2.336 140 I HA 0.358 4.486 4.170 -0.070 0.000 0.292 140 I C 0.106 176.216 176.117 -0.012 0.000 0.991 140 I CA -0.566 60.723 61.300 -0.020 0.000 1.227 140 I CB 1.736 39.714 38.000 -0.036 0.000 1.366 140 I HN 0.748 nan 8.210 nan 0.000 0.466 141 Q N 5.075 124.867 119.800 -0.013 0.000 2.271 141 Q HA 0.247 4.545 4.340 -0.070 0.000 0.273 141 Q C -0.684 175.300 176.000 -0.027 0.000 1.051 141 Q CA 0.621 56.417 55.803 -0.011 0.000 0.901 141 Q CB 0.756 29.488 28.738 -0.010 0.000 1.174 141 Q HN 0.649 nan 8.270 nan 0.000 0.385 142 S N 1.747 117.438 115.700 -0.015 0.000 2.535 142 S HA 0.355 4.784 4.470 -0.070 0.000 0.272 142 S C 0.164 174.764 174.600 -0.001 0.000 1.149 142 S CA -0.078 58.112 58.200 -0.017 0.000 0.888 142 S CB 1.004 64.193 63.200 -0.018 0.000 1.110 142 S HN 0.759 nan 8.310 nan 0.000 0.463 143 T N 0.201 114.758 114.554 0.005 0.000 3.113 143 T HA 0.285 4.594 4.350 -0.070 0.000 0.256 143 T C 0.087 174.795 174.700 0.014 0.000 1.131 143 T CA 0.296 62.407 62.100 0.018 0.000 1.074 143 T CB -0.113 68.776 68.868 0.034 0.000 0.944 143 T HN 0.459 nan 8.240 nan 0.000 0.516 144 E N 2.227 122.431 120.200 0.006 0.000 2.222 144 E HA 0.339 4.647 4.350 -0.070 0.000 0.267 144 E C -0.374 176.227 176.600 0.002 0.000 0.884 144 E CA -0.636 55.766 56.400 0.004 0.000 0.764 144 E CB 2.000 31.700 29.700 0.000 0.000 1.169 144 E HN 0.757 nan 8.360 nan 0.000 0.413 145 E N 0.919 121.122 120.200 0.004 0.000 2.349 145 E HA 0.234 4.542 4.350 -0.070 0.000 0.262 145 E C -0.628 175.977 176.600 0.009 0.000 1.088 145 E CA -0.640 55.764 56.400 0.006 0.000 0.899 145 E CB 0.714 30.419 29.700 0.008 0.000 1.044 145 E HN 0.332 nan 8.360 nan 0.000 0.420 146 K N 0.419 120.826 120.400 0.012 0.000 3.096 146 K HA -0.200 4.078 4.320 -0.070 0.000 0.266 146 K C 0.487 177.101 176.600 0.023 0.000 1.043 146 K CA 0.346 56.646 56.287 0.021 0.000 0.758 146 K CB -0.691 31.825 32.500 0.027 0.000 1.260 146 K HN 0.476 nan 8.250 nan 0.000 0.481 147 R N -0.311 120.198 120.500 0.015 0.000 2.175 147 R HA 0.097 4.395 4.340 -0.070 0.000 0.202 147 R C 0.681 176.996 176.300 0.025 0.000 1.018 147 R CA 0.352 56.460 56.100 0.013 0.000 1.029 147 R CB 0.234 30.533 30.300 -0.003 0.000 0.959 147 R HN 0.063 nan 8.270 nan 0.000 0.480 148 V N 2.736 122.669 119.914 0.030 0.000 2.529 148 V HA -0.031 4.048 4.120 -0.070 0.000 0.292 148 V C 1.595 177.740 176.094 0.085 0.000 1.028 148 V CA 0.880 63.213 62.300 0.054 0.000 1.074 148 V CB 1.197 33.047 31.823 0.045 0.000 0.958 148 V HN 0.445 nan 8.190 nan 0.000 0.481 149 T N 1.413 116.028 114.554 0.102 0.000 2.990 149 T HA 0.246 4.554 4.350 -0.070 0.000 0.249 149 T C 0.416 175.186 174.700 0.116 0.000 1.039 149 T CA -0.034 62.124 62.100 0.097 0.000 1.036 149 T CB 0.345 69.245 68.868 0.054 0.000 0.994 149 T HN 0.513 nan 8.240 nan 0.000 0.489 150 K N 0.463 120.954 120.400 0.152 0.000 2.557 150 K HA 0.588 4.867 4.320 -0.070 0.000 0.261 150 K C -2.350 174.403 176.600 0.256 0.000 0.932 150 K CA -0.727 55.645 56.287 0.142 0.000 0.829 150 K CB 2.756 35.173 32.500 -0.138 0.000 1.358 150 K HN 0.003 nan 8.250 nan 0.000 0.430 151 V N 3.361 123.423 119.914 0.246 0.000 2.638 151 V HA 0.474 4.553 4.120 -0.070 0.000 0.306 151 V C -0.911 175.299 176.094 0.192 0.000 1.052 151 V CA -0.923 61.494 62.300 0.194 0.000 0.885 151 V CB 1.836 33.773 31.823 0.191 0.000 0.999 151 V HN 0.822 nan 8.190 nan 0.000 0.424 152 N N 3.147 121.907 118.700 0.100 0.000 2.371 152 N HA 0.411 5.110 4.740 -0.070 0.000 0.291 152 N C -1.974 173.535 175.510 -0.002 0.000 1.053 152 N CA -0.397 52.732 53.050 0.131 0.000 0.870 152 N CB 1.969 40.546 38.487 0.151 0.000 1.503 152 N HN 0.619 nan 8.380 nan 0.000 0.485 153 W N 3.837 125.212 121.300 0.125 0.000 2.478 153 W HA 0.529 5.145 4.660 -0.073 0.000 0.318 153 W C 0.215 176.806 176.519 0.119 0.000 1.062 153 W CA -0.627 56.783 57.345 0.108 0.000 1.210 153 W CB 1.335 30.843 29.460 0.080 0.000 1.325 153 W HN 0.151 nan 8.180 nan 0.000 0.496 154 M N 3.517 123.313 119.600 0.326 0.000 2.662 154 M HA 0.510 4.948 4.480 -0.070 0.000 0.310 154 M C -1.319 175.122 176.300 0.234 0.000 1.204 154 M CA -1.089 54.357 55.300 0.244 0.000 0.891 154 M CB 1.972 34.654 32.600 0.136 0.000 1.732 154 M HN 0.349 nan 8.290 nan 0.000 0.467 155 F N 0.424 120.367 119.950 -0.012 0.000 2.556 155 F HA 0.670 5.153 4.527 -0.073 0.000 0.314 155 F C -0.892 174.781 175.800 -0.213 0.000 1.106 155 F CA -0.482 57.372 58.000 -0.243 0.000 0.911 155 F CB 1.770 40.667 39.000 -0.171 0.000 1.190 155 F HN 0.539 nan 8.300 nan 0.000 0.448 156 S N 3.190 118.164 115.700 -1.211 0.000 2.547 156 S HA 0.645 5.073 4.470 -0.070 0.000 0.281 156 S C -0.821 172.698 174.600 -1.801 0.000 1.118 156 S CA -0.389 56.965 58.200 -1.410 0.000 0.947 156 S CB 1.164 64.010 63.200 -0.590 0.000 1.053 156 S HN 0.987 nan 8.310 nan 0.000 0.482 157 S N 3.021 117.661 115.700 -1.766 0.000 2.686 157 S HA 0.542 4.970 4.470 -0.070 0.000 0.270 157 S C 1.557 175.968 174.600 -0.316 0.000 1.194 157 S CA -0.002 57.780 58.200 -0.696 0.000 0.990 157 S CB 0.438 63.517 63.200 -0.201 0.000 1.029 157 S HN 0.999 nan 8.310 nan 0.000 0.560 158 G N 0.494 109.216 108.800 -0.129 0.000 2.450 158 G HA2 -0.161 3.758 3.960 -0.070 0.000 0.220 158 G HA3 -0.161 3.758 3.960 -0.070 0.000 0.220 158 G C 1.332 176.225 174.900 -0.011 0.000 1.130 158 G CA 0.948 46.012 45.100 -0.061 0.000 0.760 158 G HN 1.085 nan 8.290 nan 0.000 0.557 159 S N -0.754 114.971 115.700 0.042 0.000 2.575 159 S HA 0.186 4.614 4.470 -0.070 0.000 0.215 159 S C 0.552 175.219 174.600 0.113 0.000 0.966 159 S CA -0.628 57.615 58.200 0.071 0.000 0.911 159 S CB -0.253 62.990 63.200 0.073 0.000 0.780 159 S HN 0.530 nan 8.310 nan 0.000 0.514 160 H N 1.290 120.315 119.070 -0.075 0.000 2.683 160 H HA 0.145 4.658 4.556 -0.072 0.000 0.339 160 H C 0.685 175.982 175.328 -0.052 0.000 1.081 160 H CA 0.201 56.207 56.048 -0.069 0.000 1.432 160 H CB 1.178 30.868 29.762 -0.121 0.000 1.462 160 H HN 0.201 nan 8.280 nan 0.000 0.557 161 T N 2.638 117.206 114.554 0.024 0.000 3.043 161 T HA -0.037 4.271 4.350 -0.070 0.000 0.263 161 T C 0.499 175.214 174.700 0.025 0.000 1.094 161 T CA 0.867 62.973 62.100 0.010 0.000 1.127 161 T CB 0.238 69.097 68.868 -0.016 0.000 0.905 161 T HN 0.581 nan 8.240 nan 0.000 0.490 162 E N 0.267 120.496 120.200 0.049 0.000 2.343 162 E HA 0.287 4.595 4.350 -0.070 0.000 0.278 162 E C -1.373 175.321 176.600 0.156 0.000 0.910 162 E CA -0.537 55.903 56.400 0.067 0.000 0.757 162 E CB 1.869 31.592 29.700 0.038 0.000 1.218 162 E HN 0.181 nan 8.360 nan 0.000 0.435 163 E N 1.837 122.101 120.200 0.107 0.000 2.442 163 E HA 0.004 4.312 4.350 -0.070 0.000 0.262 163 E C -0.475 176.238 176.600 0.187 0.000 1.004 163 E CA 0.494 56.964 56.400 0.117 0.000 0.928 163 E CB 0.569 30.308 29.700 0.065 0.000 0.937 163 E HN 0.354 nan 8.360 nan 0.000 0.446 164 E N 0.970 121.332 120.200 0.272 0.000 2.244 164 E HA 0.391 4.699 4.350 -0.070 0.000 0.266 164 E C -1.023 175.767 176.600 0.317 0.000 0.914 164 E CA -0.968 55.611 56.400 0.297 0.000 0.794 164 E CB 1.364 31.286 29.700 0.370 0.000 1.210 164 E HN 0.135 nan 8.360 nan 0.000 0.414 165 T N 1.835 116.570 114.554 0.301 0.000 2.794 165 T HA 0.117 4.426 4.350 -0.070 0.000 0.296 165 T C 0.913 175.836 174.700 0.372 0.000 0.949 165 T CA -0.521 61.772 62.100 0.322 0.000 1.101 165 T CB 1.223 70.276 68.868 0.309 0.000 0.905 165 T HN 0.400 nan 8.240 nan 0.000 0.516 166 V N 3.671 123.767 119.914 0.303 0.000 2.374 166 V HA 0.328 4.406 4.120 -0.070 0.000 0.241 166 V C 0.501 176.675 176.094 0.133 0.000 1.034 166 V CA 0.689 63.073 62.300 0.139 0.000 1.037 166 V CB -0.172 31.608 31.823 -0.072 0.000 0.682 166 V HN 0.675 nan 8.190 nan 0.000 0.463 167 L N -0.784 120.587 121.223 0.246 0.000 2.545 167 L HA 0.650 4.948 4.340 -0.070 0.000 0.258 167 L C -1.153 175.937 176.870 0.367 0.000 0.942 167 L CA 0.033 55.020 54.840 0.244 0.000 0.855 167 L CB 2.266 44.403 42.059 0.130 0.000 1.374 167 L HN 0.035 nan 8.230 nan 0.000 0.411 168 S N 2.639 118.555 115.700 0.361 0.000 2.548 168 S HA 0.653 5.081 4.470 -0.070 0.000 0.276 168 S C -2.006 172.777 174.600 0.304 0.000 1.129 168 S CA -0.344 58.048 58.200 0.320 0.000 0.931 168 S CB 1.263 64.626 63.200 0.273 0.000 1.068 168 S HN 0.569 nan 8.310 nan 0.000 0.480 169 Y N 3.283 123.672 120.300 0.148 0.000 2.373 169 Y HA 0.585 5.102 4.550 -0.054 0.000 0.336 169 Y C -1.322 174.615 175.900 0.062 0.000 0.979 169 Y CA -0.668 57.496 58.100 0.107 0.000 1.080 169 Y CB 1.586 40.111 38.460 0.107 0.000 1.190 169 Y HN 0.670 nan 8.280 nan 0.000 0.446 170 D N 3.039 123.194 120.400 -0.409 0.000 2.549 170 D HA 0.150 4.748 4.640 -0.070 0.000 0.251 170 D C 0.462 176.554 176.300 -0.345 0.000 1.153 170 D CA 0.012 53.870 54.000 -0.235 0.000 0.861 170 D CB 1.915 42.609 40.800 -0.176 0.000 1.207 170 D HN 0.609 nan 8.370 nan 0.000 0.543 171 S N 3.070 118.731 115.700 -0.065 0.000 2.481 171 S HA -0.058 4.370 4.470 -0.070 0.000 0.231 171 S C 0.899 175.487 174.600 -0.019 0.000 0.996 171 S CA 0.455 58.682 58.200 0.045 0.000 0.942 171 S CB -0.001 63.317 63.200 0.196 0.000 0.768 171 S HN 0.434 nan 8.310 nan 0.000 0.520 172 N N 0.748 119.416 118.700 -0.053 0.000 2.251 172 N HA 0.373 5.071 4.740 -0.070 0.000 0.217 172 N C -0.647 174.822 175.510 -0.067 0.000 1.124 172 N CA 0.157 53.179 53.050 -0.046 0.000 0.843 172 N CB 0.343 38.806 38.487 -0.041 0.000 1.024 172 N HN 0.523 nan 8.380 nan 0.000 0.501 173 M N -0.417 119.123 119.600 -0.100 0.000 2.528 173 M HA 0.332 4.770 4.480 -0.070 0.000 0.321 173 M C 1.242 177.490 176.300 -0.087 0.000 1.153 173 M CA -0.607 54.636 55.300 -0.095 0.000 0.951 173 M CB 2.615 35.143 32.600 -0.121 0.000 1.705 173 M HN -0.181 nan 8.290 nan 0.000 0.451 174 R N 0.073 120.540 120.500 -0.056 0.000 2.120 174 R HA -0.085 4.213 4.340 -0.070 0.000 0.234 174 R C 1.840 178.112 176.300 -0.047 0.000 1.123 174 R CA 1.524 57.600 56.100 -0.039 0.000 0.975 174 R CB -0.315 29.971 30.300 -0.023 0.000 0.866 174 R HN 0.709 nan 8.270 nan 0.000 0.446 175 S N -0.274 115.391 115.700 -0.059 0.000 2.359 175 S HA -0.128 4.300 4.470 -0.070 0.000 0.223 175 S C 1.716 176.269 174.600 -0.079 0.000 1.039 175 S CA 1.343 59.513 58.200 -0.049 0.000 1.042 175 S CB -0.511 62.661 63.200 -0.046 0.000 0.915 175 S HN 0.699 nan 8.310 nan 0.000 0.439 176 G N 1.627 110.309 108.800 -0.196 0.000 4.886 176 G HA2 -0.338 3.580 3.960 -0.070 0.000 0.305 176 G HA3 -0.338 3.580 3.960 -0.070 0.000 0.305 176 G C 0.087 174.765 174.900 -0.370 0.000 1.483 176 G CA 0.487 45.351 45.100 -0.393 0.000 1.029 176 G HN 0.662 nan 8.290 nan 0.000 0.746 177 K N 0.231 120.616 120.400 -0.025 0.000 2.413 177 K HA 0.648 4.926 4.320 -0.070 0.000 0.257 177 K C -1.629 175.080 176.600 0.182 0.000 0.946 177 K CA -0.904 55.475 56.287 0.154 0.000 0.823 177 K CB 1.123 33.785 32.500 0.270 0.000 1.109 177 K HN 0.418 nan 8.250 nan 0.000 0.427 178 F N 3.520 123.511 119.950 0.068 0.000 2.458 178 F HA 0.379 4.890 4.527 -0.026 0.000 0.336 178 F C -0.881 174.971 175.800 0.088 0.000 1.114 178 F CA -0.300 57.738 58.000 0.064 0.000 0.987 178 F CB 1.675 40.705 39.000 0.049 0.000 1.130 178 F HN 0.526 nan 8.300 nan 0.000 0.458 179 Q N 3.038 122.385 119.800 -0.754 0.000 2.306 179 Q HA 0.344 4.642 4.340 -0.070 0.000 0.265 179 Q C -0.506 174.957 176.000 -0.894 0.000 1.022 179 Q CA -1.208 54.251 55.803 -0.574 0.000 0.853 179 Q CB 1.930 30.501 28.738 -0.278 0.000 1.327 179 Q HN 0.741 nan 8.270 nan 0.000 0.449 180 S N 1.435 116.932 115.700 -0.338 0.000 2.593 180 S HA -0.021 4.407 4.470 -0.070 0.000 0.300 180 S C 0.392 174.937 174.600 -0.092 0.000 1.267 180 S CA 0.140 58.300 58.200 -0.068 0.000 1.065 180 S CB 0.134 63.465 63.200 0.218 0.000 0.807 180 S HN 0.590 nan 8.310 nan 0.000 0.499 181 L N 4.689 125.927 121.223 0.025 0.000 2.769 181 L HA 0.349 4.647 4.340 -0.070 0.000 0.240 181 L C 1.402 178.311 176.870 0.064 0.000 1.163 181 L CA -0.045 54.820 54.840 0.041 0.000 0.962 181 L CB -0.321 41.798 42.059 0.100 0.000 1.258 181 L HN 0.820 nan 8.230 nan 0.000 0.513 182 G N 0.543 109.391 108.800 0.080 0.000 3.434 182 G HA2 0.094 4.013 3.960 -0.070 0.000 0.197 182 G HA3 0.094 4.013 3.960 -0.070 0.000 0.197 182 G C 1.035 175.913 174.900 -0.036 0.000 1.559 182 G CA -0.030 45.096 45.100 0.043 0.000 0.852 182 G HN 0.223 nan 8.290 nan 0.000 0.682 183 R N -0.837 119.580 120.500 -0.137 0.000 2.189 183 R HA 0.128 4.426 4.340 -0.070 0.000 0.223 183 R C 1.255 177.264 176.300 -0.486 0.000 1.092 183 R CA 1.481 57.362 56.100 -0.365 0.000 0.989 183 R CB -0.412 29.560 30.300 -0.547 0.000 0.876 183 R HN 0.294 nan 8.270 nan 0.000 0.457 184 F N 1.152 121.083 119.950 -0.031 0.000 2.641 184 F HA 0.335 4.819 4.527 -0.072 0.000 0.302 184 F C 0.678 176.442 175.800 -0.061 0.000 1.098 184 F CA -0.869 57.096 58.000 -0.058 0.000 1.318 184 F CB -0.007 38.958 39.000 -0.057 0.000 1.035 184 F HN -0.107 nan 8.300 nan 0.000 0.551 185 R N 1.449 121.977 120.500 0.047 0.000 2.538 185 R HA -0.029 4.270 4.340 -0.070 0.000 0.282 185 R C 0.619 176.918 176.300 -0.001 0.000 1.009 185 R CA 0.867 56.972 56.100 0.009 0.000 1.063 185 R CB -0.314 29.981 30.300 -0.008 0.000 0.945 185 R HN 0.512 nan 8.270 nan 0.000 0.414 186 N N 1.776 120.467 118.700 -0.016 0.000 2.863 186 N HA -0.245 4.453 4.740 -0.070 0.000 0.245 186 N C -0.045 175.456 175.510 -0.015 0.000 1.001 186 N CA 1.390 54.428 53.050 -0.020 0.000 0.901 186 N CB -0.421 38.055 38.487 -0.019 0.000 1.124 186 N HN 0.683 nan 8.380 nan 0.000 0.582 187 R N -0.107 120.395 120.500 0.004 0.000 2.476 187 R HA 0.305 4.603 4.340 -0.070 0.000 0.276 187 R C -0.292 175.993 176.300 -0.026 0.000 0.941 187 R CA 0.044 56.145 56.100 0.002 0.000 1.088 187 R CB 1.428 31.752 30.300 0.041 0.000 1.216 187 R HN 0.068 nan 8.270 nan 0.000 0.533 188 V N 0.843 120.731 119.914 -0.043 0.000 2.680 188 V HA 0.465 4.544 4.120 -0.070 0.000 0.309 188 V C -1.524 174.505 176.094 -0.109 0.000 1.052 188 V CA -0.524 61.707 62.300 -0.115 0.000 0.908 188 V CB 2.252 33.977 31.823 -0.163 0.000 1.001 188 V HN 0.006 nan 8.190 nan 0.000 0.431 189 D N 3.441 123.763 120.400 -0.130 0.000 2.609 189 D HA 0.322 4.921 4.640 -0.070 0.000 0.239 189 D C -1.474 174.759 176.300 -0.111 0.000 1.229 189 D CA -0.501 53.441 54.000 -0.096 0.000 0.808 189 D CB 2.306 43.065 40.800 -0.068 0.000 1.448 189 D HN 0.483 nan 8.370 nan 0.000 0.433 190 L N 1.669 122.853 121.223 -0.066 0.000 2.410 190 L HA 0.268 4.566 4.340 -0.070 0.000 0.273 190 L C 1.680 178.511 176.870 -0.064 0.000 1.144 190 L CA 0.829 55.634 54.840 -0.057 0.000 0.863 190 L CB 0.671 42.714 42.059 -0.028 0.000 1.140 190 L HN 0.634 nan 8.230 nan 0.000 0.463 191 T N 0.089 114.602 114.554 -0.068 0.000 3.015 191 T HA 0.274 4.583 4.350 -0.070 0.000 0.250 191 T C 0.839 175.516 174.700 -0.038 0.000 1.057 191 T CA 0.230 62.297 62.100 -0.056 0.000 1.066 191 T CB -0.209 68.620 68.868 -0.065 0.000 0.959 191 T HN 0.616 nan 8.240 nan 0.000 0.488 192 G N 1.278 110.063 108.800 -0.026 0.000 2.483 192 G HA2 0.375 4.294 3.960 -0.070 0.000 0.248 192 G HA3 0.375 4.294 3.960 -0.070 0.000 0.248 192 G C -0.978 173.893 174.900 -0.049 0.000 1.248 192 G CA -0.397 44.693 45.100 -0.017 0.000 0.838 192 G HN 0.250 nan 8.290 nan 0.000 0.566 193 D N 1.792 122.165 120.400 -0.045 0.000 2.347 193 D HA 0.111 4.709 4.640 -0.070 0.000 0.235 193 D C 1.605 177.860 176.300 -0.075 0.000 1.149 193 D CA -0.687 53.275 54.000 -0.063 0.000 0.850 193 D CB 0.701 41.478 40.800 -0.037 0.000 1.061 193 D HN 0.052 nan 8.370 nan 0.000 0.487 194 I N 2.612 123.097 120.570 -0.143 0.000 2.454 194 I HA -0.219 3.909 4.170 -0.070 0.000 0.254 194 I C 2.168 178.246 176.117 -0.064 0.000 1.156 194 I CA 0.789 62.002 61.300 -0.145 0.000 1.433 194 I CB -1.036 36.753 38.000 -0.352 0.000 1.082 194 I HN 0.403 nan 8.210 nan 0.000 0.432 195 S N 0.790 116.458 115.700 -0.052 0.000 2.507 195 S HA -0.059 4.369 4.470 -0.070 0.000 0.235 195 S C 1.602 176.198 174.600 -0.007 0.000 0.988 195 S CA 0.510 58.702 58.200 -0.013 0.000 0.944 195 S CB -0.071 63.126 63.200 -0.004 0.000 0.762 195 S HN 0.330 nan 8.310 nan 0.000 0.526 196 R N 1.350 121.842 120.500 -0.015 0.000 2.586 196 R HA 0.305 4.603 4.340 -0.070 0.000 0.336 196 R C -0.282 176.015 176.300 -0.004 0.000 1.060 196 R CA -0.071 56.026 56.100 -0.006 0.000 1.079 196 R CB -0.645 29.651 30.300 -0.006 0.000 1.317 196 R HN 0.441 nan 8.270 nan 0.000 0.568 197 N N 1.308 120.004 118.700 -0.006 0.000 2.815 197 N HA -0.179 4.520 4.740 -0.070 0.000 0.249 197 N C -0.809 174.704 175.510 0.005 0.000 1.114 197 N CA 1.029 54.079 53.050 0.000 0.000 0.717 197 N CB -0.803 37.684 38.487 -0.001 0.000 1.074 197 N HN 0.299 nan 8.380 nan 0.000 0.555 198 D N -0.349 120.052 120.400 0.003 0.000 2.481 198 D HA 0.521 5.120 4.640 -0.070 0.000 0.246 198 D C 0.784 177.106 176.300 0.037 0.000 1.109 198 D CA -0.226 53.787 54.000 0.022 0.000 0.845 198 D CB 0.863 41.670 40.800 0.013 0.000 1.160 198 D HN 0.174 nan 8.370 nan 0.000 0.534 199 G N 1.996 110.855 108.800 0.100 0.000 3.605 199 G HA2 0.105 4.023 3.960 -0.070 0.000 0.277 199 G HA3 0.105 4.023 3.960 -0.070 0.000 0.277 199 G C 0.263 175.380 174.900 0.363 0.000 1.093 199 G CA -0.279 44.940 45.100 0.198 0.000 0.821 199 G HN 0.386 nan 8.290 nan 0.000 0.532 200 S N 0.520 116.346 115.700 0.210 0.000 2.562 200 S HA 0.417 4.845 4.470 -0.070 0.000 0.281 200 S C 0.346 174.930 174.600 -0.026 0.000 1.333 200 S CA -0.124 58.165 58.200 0.147 0.000 1.052 200 S CB 0.727 63.963 63.200 0.060 0.000 0.884 200 S HN 0.497 nan 8.310 nan 0.000 0.506 201 I N -0.265 120.144 120.570 -0.268 0.000 2.797 201 I HA 0.698 4.827 4.170 -0.070 0.000 0.307 201 I C -0.549 175.359 176.117 -0.347 0.000 1.033 201 I CA -1.168 59.899 61.300 -0.390 0.000 1.071 201 I CB 1.769 39.347 38.000 -0.703 0.000 1.255 201 I HN 0.386 nan 8.210 nan 0.000 0.445 202 K N 3.451 123.687 120.400 -0.274 0.000 2.221 202 K HA 0.596 4.874 4.320 -0.070 0.000 0.258 202 K C -1.802 174.651 176.600 -0.246 0.000 0.944 202 K CA -0.732 55.418 56.287 -0.228 0.000 0.823 202 K CB 1.961 34.372 32.500 -0.148 0.000 1.113 202 K HN 0.674 nan 8.250 nan 0.000 0.431 203 L N 4.247 125.324 121.223 -0.243 0.000 2.319 203 L HA 0.333 4.631 4.340 -0.070 0.000 0.281 203 L C -1.031 175.766 176.870 -0.122 0.000 1.005 203 L CA 0.034 54.754 54.840 -0.201 0.000 0.828 203 L CB 1.548 43.442 42.059 -0.274 0.000 1.227 203 L HN 0.704 nan 8.230 nan 0.000 0.415 204 Q N 2.534 122.288 119.800 -0.076 0.000 2.205 204 Q HA 0.452 4.750 4.340 -0.070 0.000 0.249 204 Q C -0.127 175.852 176.000 -0.034 0.000 0.948 204 Q CA -0.617 55.153 55.803 -0.055 0.000 0.895 204 Q CB 1.186 29.896 28.738 -0.047 0.000 1.249 204 Q HN 0.722 nan 8.270 nan 0.000 0.458 205 T N -0.089 114.445 114.554 -0.033 0.000 3.361 205 T HA -0.133 4.176 4.350 -0.070 0.000 0.417 205 T C 0.110 174.799 174.700 -0.018 0.000 0.769 205 T CA -0.104 61.981 62.100 -0.025 0.000 2.085 205 T CB -1.620 67.235 68.868 -0.021 0.000 1.689 205 T HN 0.408 nan 8.240 nan 0.000 0.639 206 V N 2.037 121.938 119.914 -0.021 0.000 2.720 206 V HA 0.044 4.122 4.120 -0.070 0.000 0.307 206 V C 0.971 177.065 176.094 -0.000 0.000 1.071 206 V CA 0.558 62.853 62.300 -0.009 0.000 1.199 206 V CB 0.503 32.314 31.823 -0.020 0.000 0.900 206 V HN 0.544 nan 8.190 nan 0.000 0.494 207 K N 3.581 123.987 120.400 0.010 0.000 2.238 207 K HA 0.435 4.713 4.320 -0.070 0.000 0.239 207 K C 0.841 177.463 176.600 0.037 0.000 0.987 207 K CA -0.803 55.490 56.287 0.010 0.000 0.857 207 K CB 1.762 34.256 32.500 -0.009 0.000 1.154 207 K HN 0.540 nan 8.250 nan 0.000 0.439 208 E N 0.495 120.719 120.200 0.040 0.000 2.153 208 E HA -0.176 4.132 4.350 -0.070 0.000 0.194 208 E C 1.472 178.128 176.600 0.092 0.000 0.988 208 E CA 1.720 58.160 56.400 0.066 0.000 0.811 208 E CB 0.041 29.773 29.700 0.054 0.000 0.746 208 E HN 0.611 nan 8.360 nan 0.000 0.466 209 S N 0.758 116.500 115.700 0.070 0.000 2.561 209 S HA -0.071 4.358 4.470 -0.070 0.000 0.225 209 S C 1.090 175.762 174.600 0.121 0.000 0.977 209 S CA 0.533 58.788 58.200 0.093 0.000 0.926 209 S CB 0.090 63.317 63.200 0.046 0.000 0.769 209 S HN 0.090 nan 8.310 nan 0.000 0.533 210 D N 1.557 122.010 120.400 0.088 0.000 2.371 210 D HA -0.001 4.597 4.640 -0.070 0.000 0.221 210 D C 0.796 177.313 176.300 0.362 0.000 0.986 210 D CA 0.389 54.465 54.000 0.126 0.000 0.899 210 D CB -0.306 40.582 40.800 0.147 0.000 0.902 210 D HN 0.659 nan 8.370 nan 0.000 0.530 211 Q N 0.314 120.311 119.800 0.328 0.000 2.300 211 Q HA 0.350 4.648 4.340 -0.070 0.000 0.280 211 Q C 0.282 176.533 176.000 0.419 0.000 1.033 211 Q CA 0.221 56.234 55.803 0.350 0.000 0.903 211 Q CB 0.469 29.348 28.738 0.234 0.000 1.195 211 Q HN 0.215 nan 8.270 nan 0.000 0.386 212 G N 2.836 111.867 108.800 0.384 0.000 2.352 212 G HA2 0.127 4.045 3.960 -0.070 0.000 0.283 212 G HA3 0.127 4.045 3.960 -0.070 0.000 0.283 212 G C -1.664 173.332 174.900 0.161 0.000 1.308 212 G CA -0.842 44.346 45.100 0.147 0.000 0.892 212 G HN 0.505 nan 8.290 nan 0.000 0.504 213 I N 1.072 121.559 120.570 -0.140 0.000 2.321 213 I HA 0.418 4.546 4.170 -0.070 0.000 0.291 213 I C -0.871 175.196 176.117 -0.083 0.000 0.998 213 I CA -0.850 60.433 61.300 -0.028 0.000 1.227 213 I CB 0.595 38.535 38.000 -0.100 0.000 1.368 213 I HN 0.376 nan 8.210 nan 0.000 0.466 214 Y N 4.089 124.523 120.300 0.223 0.000 2.328 214 Y HA 0.410 4.917 4.550 -0.070 0.000 0.337 214 Y C 0.697 176.750 175.900 0.255 0.000 1.008 214 Y CA -0.478 57.815 58.100 0.320 0.000 1.129 214 Y CB 1.621 40.293 38.460 0.353 0.000 1.185 214 Y HN 0.403 nan 8.280 nan 0.000 0.476 215 T N 2.780 117.508 114.554 0.290 0.000 2.792 215 T HA 0.312 4.620 4.350 -0.070 0.000 0.280 215 T C -1.072 173.515 174.700 -0.188 0.000 0.990 215 T CA -0.566 61.566 62.100 0.052 0.000 0.960 215 T CB 0.863 69.730 68.868 -0.001 0.000 0.939 215 T HN 0.751 nan 8.240 nan 0.000 0.439 216 c N 3.662 121.922 118.600 -0.566 0.000 2.281 216 c HA 0.678 5.206 4.570 -0.070 0.000 0.325 216 c C 0.205 173.985 174.090 -0.516 0.000 1.282 216 c CA -0.396 55.333 56.329 -0.999 0.000 1.640 216 c CB -0.648 40.908 42.510 -1.590 0.000 2.288 216 c HN 0.881 nan 8.230 nan 0.000 0.507 217 S N 6.136 121.611 115.700 -0.375 0.000 2.422 217 S HA 0.521 4.950 4.470 -0.070 0.000 0.308 217 S C -0.527 173.922 174.600 -0.251 0.000 1.097 217 S CA -0.244 57.772 58.200 -0.307 0.000 1.099 217 S CB 0.794 63.903 63.200 -0.151 0.000 0.976 217 S HN 0.782 nan 8.310 nan 0.000 0.471 218 I N 4.066 124.441 120.570 -0.325 0.000 2.389 218 I HA 0.476 4.604 4.170 -0.070 0.000 0.288 218 I C -1.705 174.299 176.117 -0.189 0.000 0.999 218 I CA -0.848 60.364 61.300 -0.146 0.000 1.129 218 I CB 0.680 38.600 38.000 -0.134 0.000 1.288 218 I HN 0.514 nan 8.210 nan 0.000 0.444 219 Y N 5.661 125.926 120.300 -0.058 0.000 2.360 219 Y HA 0.507 5.027 4.550 -0.049 0.000 0.337 219 Y C -0.155 175.716 175.900 -0.047 0.000 1.039 219 Y CA -0.819 57.247 58.100 -0.057 0.000 1.109 219 Y CB 1.941 40.375 38.460 -0.043 0.000 1.201 219 Y HN 0.151 nan 8.280 nan 0.000 0.458 220 V N 3.961 123.917 119.914 0.068 0.000 2.275 220 V HA 0.580 4.659 4.120 -0.070 0.000 0.272 220 V C 0.619 176.732 176.094 0.030 0.000 1.028 220 V CA 0.019 62.336 62.300 0.028 0.000 0.810 220 V CB 0.245 32.049 31.823 -0.031 0.000 1.043 220 V HN 1.128 nan 8.190 nan 0.000 0.453 221 G N 5.693 114.523 108.800 0.051 0.000 2.550 221 G HA2 -0.252 3.666 3.960 -0.070 0.000 0.277 221 G HA3 -0.252 3.666 3.960 -0.070 0.000 0.277 221 G C 0.722 175.666 174.900 0.072 0.000 1.190 221 G CA 0.281 45.403 45.100 0.036 0.000 0.971 221 G HN 0.521 nan 8.290 nan 0.000 0.559 222 K N 0.280 120.708 120.400 0.046 0.000 2.487 222 K HA 0.219 4.497 4.320 -0.070 0.000 0.192 222 K C 1.154 177.822 176.600 0.114 0.000 1.027 222 K CA 0.241 56.578 56.287 0.084 0.000 1.054 222 K CB -0.216 32.302 32.500 0.030 0.000 0.824 222 K HN 0.437 nan 8.250 nan 0.000 0.510 223 L N 2.018 123.246 121.223 0.007 0.000 2.278 223 L HA 0.178 4.476 4.340 -0.070 0.000 0.287 223 L C 0.563 177.322 176.870 -0.185 0.000 1.072 223 L CA -0.201 54.548 54.840 -0.152 0.000 0.819 223 L CB 0.699 42.550 42.059 -0.346 0.000 1.176 223 L HN 0.014 nan 8.230 nan 0.000 0.435 224 E N 2.329 122.342 120.200 -0.312 0.000 2.197 224 E HA 0.359 4.667 4.350 -0.070 0.000 0.281 224 E C -1.041 175.330 176.600 -0.383 0.000 0.995 224 E CA -0.393 55.636 56.400 -0.619 0.000 0.808 224 E CB 1.339 30.625 29.700 -0.690 0.000 1.093 224 E HN 0.540 nan 8.360 nan 0.000 0.394 225 S N 3.483 118.962 115.700 -0.370 0.000 2.472 225 S HA 0.468 4.896 4.470 -0.070 0.000 0.303 225 S C -0.414 174.023 174.600 -0.272 0.000 1.099 225 S CA -0.703 57.349 58.200 -0.247 0.000 1.077 225 S CB 1.540 64.632 63.200 -0.180 0.000 1.031 225 S HN 0.471 nan 8.310 nan 0.000 0.487 226 R N 1.792 122.169 120.500 -0.205 0.000 2.599 226 R HA 0.485 4.783 4.340 -0.070 0.000 0.295 226 R C -1.153 175.056 176.300 -0.151 0.000 0.963 226 R CA -0.616 55.365 56.100 -0.198 0.000 0.883 226 R CB 1.115 31.317 30.300 -0.164 0.000 1.171 226 R HN 0.583 nan 8.270 nan 0.000 0.450 227 K N 2.279 122.576 120.400 -0.173 0.000 2.378 227 K HA 0.365 4.643 4.320 -0.070 0.000 0.252 227 K C -1.453 175.104 176.600 -0.073 0.000 0.931 227 K CA -0.515 55.703 56.287 -0.115 0.000 0.794 227 K CB 2.133 34.557 32.500 -0.126 0.000 1.181 227 K HN 0.524 nan 8.250 nan 0.000 0.425 228 T N 4.510 119.058 114.554 -0.011 0.000 2.797 228 T HA 0.480 4.789 4.350 -0.070 0.000 0.279 228 T C -0.262 174.496 174.700 0.097 0.000 0.991 228 T CA -0.516 61.610 62.100 0.043 0.000 0.979 228 T CB 0.557 69.437 68.868 0.020 0.000 0.943 228 T HN 0.427 nan 8.240 nan 0.000 0.444 229 I N 2.796 123.478 120.570 0.186 0.000 2.436 229 I HA 0.379 4.507 4.170 -0.070 0.000 0.289 229 I C -0.486 175.769 176.117 0.231 0.000 1.010 229 I CA -1.114 60.304 61.300 0.197 0.000 1.098 229 I CB 2.011 40.153 38.000 0.237 0.000 1.266 229 I HN 0.280 nan 8.210 nan 0.000 0.434 230 V N 7.020 127.031 119.914 0.161 0.000 2.364 230 V HA 0.219 4.298 4.120 -0.070 0.000 0.272 230 V C -0.083 176.128 176.094 0.195 0.000 1.036 230 V CA -0.533 61.868 62.300 0.169 0.000 0.880 230 V CB 1.362 33.238 31.823 0.088 0.000 0.991 230 V HN 0.406 nan 8.190 nan 0.000 0.460 231 L N 5.843 127.238 121.223 0.286 0.000 2.261 231 L HA 0.381 4.680 4.340 -0.070 0.000 0.289 231 L C 0.037 177.070 176.870 0.271 0.000 1.059 231 L CA 0.316 55.303 54.840 0.244 0.000 0.816 231 L CB 0.260 42.477 42.059 0.263 0.000 1.191 231 L HN 0.711 nan 8.230 nan 0.000 0.431 232 H N 4.659 123.783 119.070 0.090 0.000 2.597 232 H HA 0.479 4.993 4.556 -0.070 0.000 0.303 232 H C -1.236 174.125 175.328 0.056 0.000 1.057 232 H CA -1.020 55.072 56.048 0.072 0.000 1.261 232 H CB 1.061 30.853 29.762 0.050 0.000 1.397 232 H HN 0.437 nan 8.280 nan 0.000 0.461 233 V N 7.515 127.557 119.914 0.215 0.000 2.350 233 V HA 0.183 4.262 4.120 -0.070 0.000 0.276 233 V C 0.277 176.363 176.094 -0.014 0.000 1.028 233 V CA -0.507 61.830 62.300 0.062 0.000 0.860 233 V CB 0.824 32.706 31.823 0.098 0.000 0.990 233 V HN 0.569 nan 8.190 nan 0.000 0.453 234 V N 2.504 122.350 119.914 -0.113 0.000 3.103 234 V HA 0.778 4.856 4.120 -0.070 0.000 0.318 234 V C -0.409 175.649 176.094 -0.060 0.000 1.114 234 V CA -0.748 61.473 62.300 -0.131 0.000 1.020 234 V CB 1.991 33.660 31.823 -0.257 0.000 1.085 234 V HN 0.654 nan 8.190 nan 0.000 0.446 235 Q N 0.655 120.430 119.800 -0.042 0.000 2.173 235 Q HA 0.414 4.713 4.340 -0.070 0.000 0.186 235 Q C -0.243 175.740 176.000 -0.028 0.000 1.018 235 Q CA 0.968 56.757 55.803 -0.023 0.000 1.064 235 Q CB 0.606 29.339 28.738 -0.008 0.000 1.130 235 Q HN 1.319 nan 8.270 nan 0.000 0.553 236 D N 0.000 120.389 120.400 -0.018 0.000 6.856 236 D HA 0.000 4.598 4.640 -0.070 0.000 0.175 236 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 236 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683