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 2gx2_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 V N 2.613 122.565 119.914 0.063 0.000 2.332 3 V HA -0.062 4.058 4.120 0.000 0.000 0.248 3 V C 0.763 176.863 176.094 0.010 0.000 1.055 3 V CA 1.267 63.592 62.300 0.043 0.000 1.038 3 V CB -0.365 31.506 31.823 0.080 0.000 0.651 3 V HN 0.455 nan 8.190 nan 0.000 0.450 4 I N 2.031 122.637 120.570 0.058 0.000 2.301 4 I HA 0.274 4.444 4.170 0.000 0.000 0.292 4 I C 0.251 176.461 176.117 0.156 0.000 1.046 4 I CA -0.324 60.987 61.300 0.018 0.000 1.282 4 I CB 0.570 38.554 38.000 -0.027 0.000 1.409 4 I HN 0.220 nan 8.210 nan 0.000 0.484 5 K N 8.868 129.316 120.400 0.079 0.000 2.087 5 K HA 0.391 4.711 4.320 0.000 0.000 0.255 5 K C -1.530 175.220 176.600 0.250 0.000 0.988 5 K CA -1.781 54.598 56.287 0.154 0.000 0.915 5 K CB 0.892 33.425 32.500 0.055 0.000 1.043 5 K HN 0.228 nan 8.250 nan 0.000 0.457 6 P HA -0.100 nan 4.420 nan 0.000 0.222 6 P C -0.549 176.883 177.300 0.219 0.000 1.147 6 P CA 1.228 64.533 63.100 0.343 0.000 0.790 6 P CB 0.470 32.300 31.700 0.217 0.000 0.780 7 D N 0.247 120.736 120.400 0.149 0.000 2.620 7 D HA 0.405 5.045 4.640 0.000 0.000 0.252 7 D C 0.037 176.398 176.300 0.102 0.000 1.207 7 D CA -0.129 53.945 54.000 0.124 0.000 0.884 7 D CB 1.847 42.697 40.800 0.084 0.000 1.262 7 D HN 0.005 nan 8.370 nan 0.000 0.552 8 M N 1.079 120.773 119.600 0.156 0.000 2.619 8 M HA 0.393 4.873 4.480 0.000 0.000 0.297 8 M C -0.204 176.200 176.300 0.174 0.000 1.229 8 M CA -0.794 54.579 55.300 0.122 0.000 0.860 8 M CB 3.056 35.715 32.600 0.100 0.000 1.741 8 M HN -0.119 nan 8.290 nan 0.000 0.462 9 K N 1.045 121.498 120.400 0.089 0.000 2.168 9 K HA 0.828 5.148 4.320 0.000 0.000 0.239 9 K C -1.148 175.538 176.600 0.142 0.000 0.999 9 K CA -0.647 55.688 56.287 0.081 0.000 0.900 9 K CB 1.783 34.287 32.500 0.008 0.000 1.111 9 K HN 0.508 nan 8.250 nan 0.000 0.452 10 I N 1.068 121.668 120.570 0.050 0.000 2.619 10 I HA 0.343 4.514 4.170 0.000 0.000 0.292 10 I C -0.826 175.214 176.117 -0.130 0.000 1.100 10 I CA -0.846 60.426 61.300 -0.047 0.000 1.043 10 I CB 2.022 39.962 38.000 -0.100 0.000 1.239 10 I HN 0.294 nan 8.210 nan 0.000 0.420 11 K N 6.432 126.710 120.400 -0.203 0.000 2.482 11 K HA 0.739 5.059 4.320 0.000 0.000 0.251 11 K C -1.656 174.847 176.600 -0.161 0.000 0.936 11 K CA -0.710 55.501 56.287 -0.127 0.000 0.791 11 K CB 3.131 35.599 32.500 -0.054 0.000 1.213 11 K HN 0.506 nan 8.250 nan 0.000 0.428 12 L N -0.681 120.506 121.223 -0.061 0.000 2.469 12 L HA 0.694 5.034 4.340 0.000 0.000 0.256 12 L C -1.154 175.789 176.870 0.123 0.000 1.006 12 L CA -0.889 53.989 54.840 0.065 0.000 0.832 12 L CB 2.113 44.276 42.059 0.174 0.000 1.421 12 L HN 0.609 nan 8.230 nan 0.000 0.410 13 R N 2.430 123.032 120.500 0.170 0.000 2.533 13 R HA 0.731 5.071 4.340 0.000 0.000 0.288 13 R C -1.782 174.625 176.300 0.179 0.000 1.039 13 R CA -0.647 55.546 56.100 0.155 0.000 0.909 13 R CB 1.743 32.100 30.300 0.094 0.000 1.195 13 R HN 1.010 nan 8.270 nan 0.000 0.438 14 M N 3.816 123.550 119.600 0.224 0.000 2.294 14 M HA 0.419 4.899 4.480 0.000 0.000 0.335 14 M C -1.351 174.971 176.300 0.037 0.000 1.079 14 M CA -0.275 55.126 55.300 0.167 0.000 0.982 14 M CB 1.755 34.530 32.600 0.293 0.000 1.651 14 M HN 0.646 nan 8.290 nan 0.000 0.437 15 E N 3.025 123.184 120.200 -0.068 0.000 2.222 15 E HA 0.778 5.128 4.350 0.000 0.000 0.267 15 E C -0.579 175.837 176.600 -0.306 0.000 0.884 15 E CA -0.730 55.560 56.400 -0.183 0.000 0.764 15 E CB 2.448 32.088 29.700 -0.099 0.000 1.169 15 E HN 0.959 nan 8.360 nan 0.000 0.413 16 G N 0.779 109.203 108.800 -0.626 0.000 2.561 16 G HA2 0.727 4.687 3.960 0.000 0.000 0.310 16 G HA3 0.727 4.687 3.960 0.000 0.000 0.310 16 G C -1.784 172.811 174.900 -0.508 0.000 1.292 16 G CA -0.116 44.663 45.100 -0.534 0.000 0.811 16 G HN 0.605 nan 8.290 nan 0.000 0.482 17 A N -1.471 121.357 122.820 0.014 0.000 2.594 17 A HA 0.744 5.064 4.320 0.000 0.000 0.296 17 A C -1.740 176.072 177.584 0.381 0.000 1.061 17 A CA -0.417 51.796 52.037 0.294 0.000 0.689 17 A CB 1.776 20.847 19.000 0.118 0.000 1.280 17 A HN 1.627 nan 8.150 nan 0.000 0.406 18 V N 2.494 122.597 119.914 0.314 0.000 2.483 18 V HA 0.415 4.535 4.120 0.000 0.000 0.297 18 V C -0.105 176.102 176.094 0.188 0.000 1.027 18 V CA -0.534 61.834 62.300 0.112 0.000 0.855 18 V CB 1.368 32.927 31.823 -0.440 0.000 0.995 18 V HN 1.022 nan 8.190 nan 0.000 0.424 19 N N 3.916 122.720 118.700 0.174 0.000 2.721 19 N HA -0.211 4.529 4.740 0.000 0.000 0.249 19 N C 1.152 176.686 175.510 0.041 0.000 1.072 19 N CA 1.864 55.005 53.050 0.151 0.000 0.710 19 N CB -1.148 37.477 38.487 0.231 0.000 0.993 19 N HN 1.553 nan 8.380 nan 0.000 0.547 20 G N -2.087 106.709 108.800 -0.007 0.000 2.176 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 20 G C -0.211 174.550 174.900 -0.231 0.000 0.979 20 G CA 0.511 45.526 45.100 -0.142 0.000 0.641 20 G HN 0.718 nan 8.290 nan 0.000 0.530 21 H N 2.158 121.317 119.070 0.149 0.000 2.597 21 H HA 0.476 5.032 4.556 0.000 0.000 0.303 21 H C -1.953 173.544 175.328 0.282 0.000 1.057 21 H CA -1.192 54.967 56.048 0.186 0.000 1.261 21 H CB 1.631 31.505 29.762 0.187 0.000 1.397 21 H HN 0.225 nan 8.280 nan 0.000 0.461 22 P HA 0.119 nan 4.420 nan 0.000 0.274 22 P C -0.827 176.707 177.300 0.389 0.000 1.237 22 P CA -0.171 63.075 63.100 0.243 0.000 0.793 22 P CB 1.088 32.852 31.700 0.107 0.000 0.977 23 F N -1.939 118.104 119.950 0.155 0.000 2.773 23 F HA 0.792 5.319 4.527 0.000 0.000 0.314 23 F C -2.152 173.729 175.800 0.135 0.000 1.160 23 F CA -1.366 56.726 58.000 0.153 0.000 0.920 23 F CB 0.762 39.884 39.000 0.203 0.000 1.323 23 F HN 0.523 nan 8.300 nan 0.000 0.457 24 A N 1.766 124.725 122.820 0.232 0.000 2.520 24 A HA 0.863 5.183 4.320 0.000 0.000 0.298 24 A C -1.736 176.014 177.584 0.277 0.000 1.051 24 A CA -0.704 51.410 52.037 0.129 0.000 0.690 24 A CB 1.423 20.466 19.000 0.073 0.000 1.281 24 A HN 0.844 nan 8.150 nan 0.000 0.402 25 I N 1.185 121.928 120.570 0.288 0.000 2.619 25 I HA 0.421 4.591 4.170 0.000 0.000 0.292 25 I C -0.432 175.818 176.117 0.222 0.000 1.100 25 I CA -0.322 61.159 61.300 0.302 0.000 1.043 25 I CB 2.520 40.803 38.000 0.472 0.000 1.239 25 I HN 0.753 nan 8.210 nan 0.000 0.420 26 E N 2.778 123.055 120.200 0.129 0.000 2.299 26 E HA 0.807 5.157 4.350 0.000 0.000 0.265 26 E C -0.571 176.035 176.600 0.010 0.000 0.911 26 E CA -0.907 55.541 56.400 0.081 0.000 0.789 26 E CB 2.958 32.695 29.700 0.062 0.000 1.246 26 E HN 0.777 nan 8.360 nan 0.000 0.427 27 G N -0.197 108.597 108.800 -0.009 0.000 2.677 27 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 27 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 27 G C -1.307 173.559 174.900 -0.056 0.000 1.435 27 G CA -0.599 44.464 45.100 -0.061 0.000 0.826 27 G HN 0.411 nan 8.290 nan 0.000 0.491 28 V N -1.786 118.089 119.914 -0.064 0.000 2.841 28 V HA 1.066 5.186 4.120 0.000 0.000 0.310 28 V C 0.204 176.256 176.094 -0.070 0.000 1.090 28 V CA 0.062 62.326 62.300 -0.061 0.000 0.930 28 V CB 1.368 33.166 31.823 -0.042 0.000 1.014 28 V HN 1.962 nan 8.190 nan 0.000 0.425 29 G N 2.394 111.151 108.800 -0.072 0.000 2.619 29 G HA2 0.825 4.785 3.960 0.000 0.000 0.305 29 G HA3 0.825 4.785 3.960 0.000 0.000 0.305 29 G C -1.485 173.375 174.900 -0.066 0.000 1.330 29 G CA -0.270 44.778 45.100 -0.086 0.000 0.789 29 G HN 1.917 nan 8.290 nan 0.000 0.487 30 L N -2.904 118.257 121.223 -0.103 0.000 2.622 30 L HA 1.004 5.344 4.340 0.000 0.000 0.258 30 L C -0.246 176.535 176.870 -0.149 0.000 0.996 30 L CA -0.675 54.132 54.840 -0.055 0.000 0.858 30 L CB 1.843 43.886 42.059 -0.028 0.000 1.449 30 L HN 1.493 nan 8.230 nan 0.000 0.411 31 G N 0.739 109.522 108.800 -0.027 0.000 2.608 31 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 31 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 31 G C -2.037 173.021 174.900 0.264 0.000 1.425 31 G CA -0.889 44.170 45.100 -0.068 0.000 0.787 31 G HN 0.566 nan 8.290 nan 0.000 0.484 32 K N 1.468 122.025 120.400 0.261 0.000 2.527 32 K HA 0.307 4.627 4.320 0.000 0.000 0.240 32 K C -1.999 174.784 176.600 0.304 0.000 0.989 32 K CA -1.679 54.764 56.287 0.260 0.000 0.985 32 K CB 2.881 35.483 32.500 0.170 0.000 1.221 32 K HN 0.070 nan 8.250 nan 0.000 0.458 33 P HA -0.175 nan 4.420 nan 0.000 0.216 33 P C 0.540 177.747 177.300 -0.155 0.000 1.153 33 P CA 1.360 64.378 63.100 -0.136 0.000 0.858 33 P CB 0.121 31.494 31.700 -0.545 0.000 0.789 34 F N -0.662 119.368 119.950 0.132 0.000 2.502 34 F HA -0.059 4.468 4.527 0.000 0.000 0.298 34 F C 2.020 177.897 175.800 0.128 0.000 1.111 34 F CA 0.725 58.796 58.000 0.119 0.000 1.445 34 F CB -0.382 38.672 39.000 0.089 0.000 1.081 34 F HN -0.087 nan 8.300 nan 0.000 0.558 35 E N -0.342 120.016 120.200 0.262 0.000 2.476 35 E HA 0.158 4.508 4.350 0.000 0.000 0.199 35 E C 1.797 178.508 176.600 0.185 0.000 1.021 35 E CA 0.694 57.209 56.400 0.192 0.000 0.907 35 E CB 0.044 29.823 29.700 0.131 0.000 0.974 35 E HN 0.281 nan 8.360 nan 0.000 0.489 36 G N 2.125 111.054 108.800 0.215 0.000 2.176 36 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 36 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 36 G C -0.010 175.032 174.900 0.237 0.000 1.024 36 G CA 0.653 45.902 45.100 0.248 0.000 0.755 36 G HN 0.200 nan 8.290 nan 0.000 0.507 37 K N -0.100 120.389 120.400 0.149 0.000 2.316 37 K HA 0.668 4.988 4.320 0.000 0.000 0.251 37 K C 0.103 176.654 176.600 -0.081 0.000 0.934 37 K CA -0.719 55.583 56.287 0.025 0.000 0.802 37 K CB 1.753 34.213 32.500 -0.066 0.000 1.171 37 K HN 0.565 nan 8.250 nan 0.000 0.426 38 Q N -0.395 119.285 119.800 -0.200 0.000 2.522 38 Q HA 0.618 4.958 4.340 0.000 0.000 0.285 38 Q C -1.490 174.284 176.000 -0.376 0.000 0.982 38 Q CA -1.070 54.475 55.803 -0.430 0.000 0.805 38 Q CB 2.078 30.309 28.738 -0.846 0.000 1.457 38 Q HN 0.606 nan 8.270 nan 0.000 0.394 39 S N 1.219 116.667 115.700 -0.421 0.000 2.556 39 S HA 0.884 5.354 4.470 0.000 0.000 0.271 39 S C -0.606 173.829 174.600 -0.275 0.000 1.135 39 S CA -0.801 57.092 58.200 -0.512 0.000 0.858 39 S CB 1.733 64.385 63.200 -0.914 0.000 1.114 39 S HN 0.949 nan 8.310 nan 0.000 0.468 40 M N 0.301 119.800 119.600 -0.170 0.000 2.603 40 M HA 0.639 5.119 4.480 0.000 0.000 0.275 40 M C -2.422 173.844 176.300 -0.057 0.000 1.226 40 M CA -0.646 54.596 55.300 -0.097 0.000 0.870 40 M CB 2.098 34.655 32.600 -0.072 0.000 1.716 40 M HN 0.442 nan 8.290 nan 0.000 0.482 41 D N 3.087 123.449 120.400 -0.063 0.000 2.344 41 D HA 0.652 5.292 4.640 0.000 0.000 0.239 41 D C -1.210 175.040 176.300 -0.082 0.000 1.064 41 D CA -0.179 53.788 54.000 -0.054 0.000 0.829 41 D CB 2.438 43.214 40.800 -0.040 0.000 1.129 41 D HN 0.547 nan 8.370 nan 0.000 0.506 42 L N 1.927 123.092 121.223 -0.098 0.000 2.329 42 L HA 0.472 4.812 4.340 0.000 0.000 0.279 42 L C 0.272 177.120 176.870 -0.037 0.000 1.014 42 L CA -0.669 54.096 54.840 -0.126 0.000 0.814 42 L CB 1.643 43.558 42.059 -0.240 0.000 1.257 42 L HN -0.031 nan 8.230 nan 0.000 0.424 43 K N 2.224 122.624 120.400 0.001 0.000 2.426 43 K HA 0.479 4.799 4.320 0.000 0.000 0.254 43 K C -1.170 175.490 176.600 0.100 0.000 0.936 43 K CA -0.788 55.524 56.287 0.040 0.000 0.801 43 K CB 2.723 35.237 32.500 0.023 0.000 1.139 43 K HN 0.228 nan 8.250 nan 0.000 0.424 44 V N 4.891 124.882 119.914 0.129 0.000 2.446 44 V HA 0.013 4.133 4.120 0.000 0.000 0.276 44 V C 0.981 177.151 176.094 0.127 0.000 1.030 44 V CA 0.213 62.615 62.300 0.170 0.000 1.033 44 V CB 0.701 32.622 31.823 0.163 0.000 0.993 44 V HN 0.694 nan 8.190 nan 0.000 0.477 45 K N 3.127 123.612 120.400 0.142 0.000 2.276 45 K HA 0.270 4.590 4.320 0.000 0.000 0.198 45 K C 0.400 177.065 176.600 0.109 0.000 1.052 45 K CA 0.580 56.931 56.287 0.106 0.000 0.984 45 K CB 0.662 33.219 32.500 0.095 0.000 0.836 45 K HN 0.725 nan 8.250 nan 0.000 0.490 46 E N -1.239 119.050 120.200 0.148 0.000 2.383 46 E HA 0.431 4.781 4.350 0.000 0.000 0.275 46 E C -0.253 176.473 176.600 0.210 0.000 0.918 46 E CA -0.304 56.184 56.400 0.146 0.000 0.764 46 E CB 2.109 31.883 29.700 0.125 0.000 1.252 46 E HN 0.161 nan 8.360 nan 0.000 0.449 47 G N 1.190 110.098 108.800 0.179 0.000 2.159 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 47 G C 0.449 175.424 174.900 0.125 0.000 0.977 47 G CA -0.081 45.143 45.100 0.206 0.000 0.652 47 G HN 0.739 nan 8.290 nan 0.000 0.531 48 G N 0.383 109.236 108.800 0.088 0.000 2.507 48 G HA2 0.666 4.626 3.960 0.000 0.000 0.271 48 G HA3 0.666 4.626 3.960 0.000 0.000 0.271 48 G C -1.097 173.811 174.900 0.013 0.000 1.189 48 G CA -0.304 44.815 45.100 0.031 0.000 0.859 48 G HN 0.376 nan 8.290 nan 0.000 0.542 49 P HA 0.204 nan 4.420 nan 0.000 0.276 49 P C -0.018 177.207 177.300 -0.123 0.000 1.230 49 P CA -0.392 62.680 63.100 -0.047 0.000 0.776 49 P CB 1.177 32.854 31.700 -0.039 0.000 0.888 50 L N 5.619 126.708 121.223 -0.224 0.000 2.584 50 L HA 0.019 4.359 4.340 0.000 0.000 0.272 50 L C -0.985 175.572 176.870 -0.521 0.000 1.195 50 L CA -0.979 53.540 54.840 -0.534 0.000 0.920 50 L CB -0.070 41.436 42.059 -0.921 0.000 1.173 50 L HN 0.324 nan 8.230 nan 0.000 0.489 51 P HA 0.063 nan 4.420 nan 0.000 0.253 51 P C -0.739 176.489 177.300 -0.120 0.000 1.459 51 P CA 0.186 63.170 63.100 -0.193 0.000 0.908 51 P CB -0.245 31.405 31.700 -0.084 0.000 1.470 52 F N -2.833 116.979 119.950 -0.229 0.000 2.662 52 F HA 0.767 5.295 4.527 0.000 0.000 0.312 52 F C -0.809 174.793 175.800 -0.329 0.000 1.113 52 F CA -2.334 55.492 58.000 -0.289 0.000 0.951 52 F CB 0.404 39.200 39.000 -0.340 0.000 1.344 52 F HN -0.196 nan 8.300 nan 0.000 0.462 53 A N 1.293 124.044 122.820 -0.115 0.000 2.522 53 A HA 0.111 4.431 4.320 0.000 0.000 0.256 53 A C 0.326 177.829 177.584 -0.136 0.000 1.086 53 A CA -0.087 51.819 52.037 -0.219 0.000 0.763 53 A CB -0.777 18.101 19.000 -0.205 0.000 1.024 53 A HN 0.980 nan 8.150 nan 0.000 0.502 54 Y N 1.802 121.819 120.300 -0.472 0.000 2.333 54 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 54 Y C 1.632 177.513 175.900 -0.033 0.000 1.144 54 Y CA 2.351 60.271 58.100 -0.300 0.000 1.228 54 Y CB 0.164 38.337 38.460 -0.477 0.000 0.985 54 Y HN 0.803 nan 8.280 nan 0.000 0.542 55 D N 0.419 120.873 120.400 0.090 0.000 2.190 55 D HA -0.235 4.405 4.640 0.000 0.000 0.200 55 D C 2.118 178.663 176.300 0.409 0.000 0.992 55 D CA 1.864 55.978 54.000 0.190 0.000 0.854 55 D CB -0.539 40.177 40.800 -0.140 0.000 0.936 55 D HN 0.682 nan 8.370 nan 0.000 0.462 56 I N -2.148 118.574 120.570 0.254 0.000 2.756 56 I HA -0.136 4.034 4.170 0.000 0.000 0.262 56 I C 1.720 178.025 176.117 0.313 0.000 1.225 56 I CA 0.942 62.507 61.300 0.442 0.000 1.472 56 I CB -0.243 37.882 38.000 0.210 0.000 1.094 56 I HN -0.080 nan 8.210 nan 0.000 0.454 57 L N 1.025 122.250 121.223 0.003 0.000 2.408 57 L HA 0.028 4.368 4.340 0.000 0.000 0.215 57 L C 2.804 179.629 176.870 -0.075 0.000 1.081 57 L CA 0.978 55.617 54.840 -0.336 0.000 0.840 57 L CB -0.751 40.925 42.059 -0.637 0.000 1.002 57 L HN 0.358 nan 8.230 nan 0.000 0.468 58 T N -2.705 112.034 114.554 0.309 0.000 2.737 58 T HA -0.240 4.110 4.350 0.000 0.000 0.269 58 T C 1.823 176.730 174.700 0.346 0.000 1.040 58 T CA 1.997 64.389 62.100 0.487 0.000 1.142 58 T CB -0.956 68.261 68.868 0.582 0.000 0.861 58 T HN 0.443 nan 8.240 nan 0.000 0.456 59 T N -0.776 113.907 114.554 0.216 0.000 3.118 59 T HA 0.172 4.522 4.350 0.000 0.000 0.260 59 T C 1.789 176.548 174.700 0.098 0.000 1.139 59 T CA 0.434 62.588 62.100 0.090 0.000 1.085 59 T CB -0.467 68.391 68.868 -0.017 0.000 0.934 59 T HN 0.310 nan 8.240 nan 0.000 0.518 60 V N -0.249 119.741 119.914 0.127 0.000 2.599 60 V HA 0.250 4.370 4.120 0.000 0.000 0.245 60 V C 1.277 177.522 176.094 0.251 0.000 1.046 60 V CA 0.343 62.785 62.300 0.237 0.000 1.065 60 V CB -0.618 31.293 31.823 0.147 0.000 0.703 60 V HN 0.441 nan 8.190 nan 0.000 0.464 66 R N 1.812 122.228 120.500 -0.140 0.000 2.357 66 R HA 0.158 4.498 4.340 0.000 0.000 0.202 66 R C 1.389 177.419 176.300 -0.451 0.000 1.047 66 R CA 0.574 56.322 56.100 -0.587 0.000 1.034 66 R CB -0.433 28.831 30.300 -1.728 0.000 0.875 66 R HN 0.446 nan 8.270 nan 0.000 0.473 67 V N -0.236 119.543 119.914 -0.224 0.000 2.626 67 V HA -0.050 4.070 4.120 0.000 0.000 0.252 67 V C 0.225 176.118 176.094 -0.334 0.000 1.067 67 V CA 1.130 63.286 62.300 -0.240 0.000 1.081 67 V CB -0.235 31.355 31.823 -0.389 0.000 0.686 67 V HN 0.190 nan 8.190 nan 0.000 0.468 68 F N 1.321 121.229 119.950 -0.069 0.000 2.640 68 F HA 0.608 5.135 4.527 0.000 0.000 0.354 68 F C 0.328 176.139 175.800 0.018 0.000 1.213 68 F CA 0.337 58.326 58.000 -0.018 0.000 1.314 68 F CB -0.025 38.987 39.000 0.019 0.000 1.679 68 F HN 0.144 nan 8.300 nan 0.000 0.622 69 A N 1.826 124.744 122.820 0.163 0.000 2.488 69 A HA 0.419 4.739 4.320 0.000 0.000 0.295 69 A C -0.802 176.910 177.584 0.213 0.000 1.045 69 A CA -1.016 51.109 52.037 0.147 0.000 0.703 69 A CB 1.069 20.129 19.000 0.100 0.000 1.271 69 A HN 0.342 nan 8.150 nan 0.000 0.400 70 K N 2.430 122.922 120.400 0.153 0.000 2.278 70 K HA 0.306 4.626 4.320 0.000 0.000 0.289 70 K C -1.498 175.171 176.600 0.116 0.000 1.080 70 K CA 0.249 56.644 56.287 0.179 0.000 0.934 70 K CB -0.069 32.533 32.500 0.171 0.000 1.093 70 K HN 0.600 nan 8.250 nan 0.000 0.459 71 Y N 5.585 125.948 120.300 0.106 0.000 2.326 71 Y HA 0.245 4.795 4.550 0.000 0.000 0.337 71 Y C -1.585 174.366 175.900 0.085 0.000 1.023 71 Y CA -2.015 56.131 58.100 0.077 0.000 1.143 71 Y CB 0.912 39.404 38.460 0.054 0.000 1.183 71 Y HN 0.613 nan 8.280 nan 0.000 0.485 72 P HA 0.106 nan 4.420 nan 0.000 0.274 72 P C -0.065 177.315 177.300 0.133 0.000 1.246 72 P CA -0.222 62.954 63.100 0.126 0.000 0.795 72 P CB 1.220 32.972 31.700 0.086 0.000 1.006 73 E N 0.684 120.943 120.200 0.098 0.000 2.160 73 E HA -0.189 4.161 4.350 0.000 0.000 0.195 73 E C 1.349 177.988 176.600 0.064 0.000 0.991 73 E CA 1.197 57.644 56.400 0.077 0.000 0.810 73 E CB -0.206 29.526 29.700 0.054 0.000 0.742 73 E HN 0.529 nan 8.360 nan 0.000 0.466 74 N N 0.881 119.618 118.700 0.063 0.000 2.449 74 N HA -0.045 4.695 4.740 0.000 0.000 0.191 74 N C 0.152 175.690 175.510 0.047 0.000 1.161 74 N CA 0.416 53.497 53.050 0.051 0.000 0.863 74 N CB 0.111 38.630 38.487 0.052 0.000 0.980 74 N HN 0.120 nan 8.380 nan 0.000 0.458 75 I N 0.819 121.424 120.570 0.059 0.000 2.466 75 I HA 0.215 4.385 4.170 0.000 0.000 0.289 75 I C -0.338 175.797 176.117 0.029 0.000 1.026 75 I CA -1.248 60.069 61.300 0.028 0.000 1.078 75 I CB 2.630 40.638 38.000 0.013 0.000 1.249 75 I HN -0.297 nan 8.210 nan 0.000 0.429 76 V N 4.764 124.648 119.914 -0.050 0.000 2.540 76 V HA -0.065 4.055 4.120 0.000 0.000 0.297 76 V C 0.337 176.291 176.094 -0.233 0.000 1.024 76 V CA 0.438 62.681 62.300 -0.096 0.000 1.105 76 V CB 0.547 32.325 31.823 -0.076 0.000 0.938 76 V HN 0.657 nan 8.190 nan 0.000 0.482 77 D N 3.900 124.107 120.400 -0.323 0.000 2.479 77 D HA 0.083 4.723 4.640 0.000 0.000 0.218 77 D C 0.584 176.595 176.300 -0.482 0.000 1.131 77 D CA -0.355 53.244 54.000 -0.669 0.000 0.916 77 D CB 0.470 40.958 40.800 -0.520 0.000 1.022 77 D HN 0.588 nan 8.370 nan 0.000 0.515 78 Y N 3.639 123.505 120.300 -0.724 0.000 2.207 78 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 78 Y C 1.112 176.479 175.900 -0.888 0.000 1.156 78 Y CA 1.762 59.380 58.100 -0.804 0.000 1.182 78 Y CB -0.071 37.769 38.460 -1.033 0.000 0.979 78 Y HN 0.314 nan 8.280 nan 0.000 0.521 79 F N 0.012 119.730 119.950 -0.386 0.000 2.128 79 F HA -0.055 4.472 4.527 0.000 0.000 0.295 79 F C 2.266 177.950 175.800 -0.193 0.000 1.100 79 F CA 1.411 59.134 58.000 -0.461 0.000 1.260 79 F CB -0.731 38.000 39.000 -0.449 0.000 1.009 79 F HN -0.212 nan 8.300 nan 0.000 0.476 80 K N 0.124 120.519 120.400 -0.009 0.000 2.211 80 K HA -0.154 4.166 4.320 0.000 0.000 0.203 80 K C 1.993 178.632 176.600 0.065 0.000 1.050 80 K CA 1.042 57.377 56.287 0.080 0.000 0.945 80 K CB -0.292 32.192 32.500 -0.026 0.000 0.732 80 K HN 0.395 nan 8.250 nan 0.000 0.451 81 Q N 0.234 119.964 119.800 -0.116 0.000 2.224 81 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 81 Q C 2.105 177.990 176.000 -0.192 0.000 0.970 81 Q CA 1.558 57.270 55.803 -0.152 0.000 0.865 81 Q CB 0.045 28.631 28.738 -0.253 0.000 0.922 81 Q HN 0.327 nan 8.270 nan 0.000 0.445 82 S N -0.484 115.025 115.700 -0.318 0.000 2.474 82 S HA -0.050 4.420 4.470 0.000 0.000 0.235 82 S C 0.470 174.835 174.600 -0.392 0.000 0.997 82 S CA 0.110 58.054 58.200 -0.427 0.000 0.949 82 S CB -0.153 62.695 63.200 -0.587 0.000 0.766 82 S HN 0.089 nan 8.310 nan 0.000 0.517 83 F N 2.426 122.377 119.950 0.003 0.000 2.370 83 F HA 0.419 4.946 4.527 0.000 0.000 0.319 83 F C -0.877 174.932 175.800 0.016 0.000 1.129 83 F CA -2.250 55.782 58.000 0.054 0.000 1.109 83 F CB 0.582 39.648 39.000 0.110 0.000 1.262 83 F HN -0.115 nan 8.300 nan 0.000 0.534 84 P HA -0.113 nan 4.420 nan 0.000 0.226 84 P C 0.617 178.038 177.300 0.201 0.000 1.153 84 P CA 1.237 64.497 63.100 0.266 0.000 0.777 84 P CB 0.238 32.021 31.700 0.138 0.000 0.794 85 E N 0.356 120.583 120.200 0.045 0.000 2.085 85 E HA 0.092 4.442 4.350 0.000 0.000 0.194 85 E C 1.459 178.008 176.600 -0.085 0.000 0.994 85 E CA 1.415 57.805 56.400 -0.017 0.000 0.801 85 E CB -0.852 28.814 29.700 -0.057 0.000 0.743 85 E HN 0.393 nan 8.360 nan 0.000 0.453 86 G N -0.856 107.721 108.800 -0.372 0.000 2.582 86 G HA2 -0.045 3.915 3.960 0.000 0.000 0.222 86 G HA3 -0.045 3.915 3.960 0.000 0.000 0.222 86 G C -0.917 173.806 174.900 -0.295 0.000 1.311 86 G CA -0.439 44.269 45.100 -0.653 0.000 0.915 86 G HN 0.378 nan 8.290 nan 0.000 0.528 87 Y N -2.021 118.100 120.300 -0.299 0.000 2.725 87 Y HA 0.865 5.415 4.550 0.000 0.000 0.333 87 Y C -0.091 175.831 175.900 0.038 0.000 1.242 87 Y CA -0.499 57.546 58.100 -0.092 0.000 1.059 87 Y CB 0.955 39.400 38.460 -0.026 0.000 1.306 87 Y HN 1.940 nan 8.280 nan 0.000 0.454 88 S N 1.014 116.733 115.700 0.030 0.000 2.599 88 S HA 0.845 5.315 4.470 0.000 0.000 0.287 88 S C -1.539 173.178 174.600 0.195 0.000 1.105 88 S CA -0.627 57.503 58.200 -0.117 0.000 0.899 88 S CB 2.126 65.265 63.200 -0.101 0.000 1.100 88 S HN 1.458 nan 8.310 nan 0.000 0.482 89 W N 0.143 121.441 121.300 -0.004 0.000 3.083 89 W HA 0.776 5.437 4.660 0.000 0.000 0.333 89 W C -1.588 174.871 176.519 -0.100 0.000 1.217 89 W CA -0.800 56.546 57.345 0.002 0.000 1.170 89 W CB 0.863 30.369 29.460 0.076 0.000 1.437 89 W HN 0.735 nan 8.180 nan 0.000 0.557 90 E N 1.814 122.194 120.200 0.300 0.000 2.288 90 E HA 0.619 4.969 4.350 0.000 0.000 0.268 90 E C -1.173 175.531 176.600 0.173 0.000 0.885 90 E CA -1.077 55.417 56.400 0.158 0.000 0.767 90 E CB 3.495 33.202 29.700 0.012 0.000 1.220 90 E HN 0.392 nan 8.360 nan 0.000 0.427 91 R N 1.150 121.724 120.500 0.124 0.000 2.604 91 R HA 0.464 4.804 4.340 0.000 0.000 0.270 91 R C -1.718 174.504 176.300 -0.129 0.000 1.052 91 R CA -0.463 55.605 56.100 -0.053 0.000 0.902 91 R CB 2.127 32.345 30.300 -0.137 0.000 1.233 91 R HN 0.491 nan 8.270 nan 0.000 0.455 92 S N 3.763 119.359 115.700 -0.173 0.000 2.502 92 S HA 0.575 5.045 4.470 0.000 0.000 0.304 92 S C -0.880 173.592 174.600 -0.213 0.000 1.097 92 S CA -0.692 57.408 58.200 -0.168 0.000 1.045 92 S CB 0.932 64.065 63.200 -0.112 0.000 1.019 92 S HN 0.554 nan 8.310 nan 0.000 0.481 93 M N 4.722 124.188 119.600 -0.223 0.000 2.043 93 M HA 0.331 4.811 4.480 0.000 0.000 0.322 93 M C -0.342 175.881 176.300 -0.128 0.000 0.962 93 M CA -0.169 54.988 55.300 -0.238 0.000 0.927 93 M CB 1.187 33.563 32.600 -0.373 0.000 1.466 93 M HN 0.622 nan 8.290 nan 0.000 0.412 94 N N 2.652 121.279 118.700 -0.122 0.000 2.500 94 N HA 0.293 5.033 4.740 0.000 0.000 0.236 94 N C -1.522 173.913 175.510 -0.125 0.000 1.022 94 N CA -0.411 52.594 53.050 -0.075 0.000 0.935 94 N CB 0.751 39.209 38.487 -0.048 0.000 1.147 94 N HN 0.444 nan 8.380 nan 0.000 0.512 95 Y N 1.309 121.606 120.300 -0.006 0.000 2.336 95 Y HA 0.021 4.572 4.550 0.000 0.000 0.331 95 Y C 1.839 177.713 175.900 -0.043 0.000 1.211 95 Y CA -0.285 57.779 58.100 -0.060 0.000 1.346 95 Y CB 0.881 39.354 38.460 0.021 0.000 1.271 95 Y HN 0.588 nan 8.280 nan 0.000 0.538 96 E N -0.007 120.232 120.200 0.066 0.000 2.267 96 E HA -0.241 4.109 4.350 0.000 0.000 0.197 96 E C 0.387 177.088 176.600 0.169 0.000 0.998 96 E CA 1.614 58.077 56.400 0.105 0.000 0.830 96 E CB -0.189 29.572 29.700 0.100 0.000 0.751 96 E HN 0.769 nan 8.360 nan 0.000 0.491 97 D N -0.451 120.117 120.400 0.280 0.000 2.325 97 D HA 0.111 4.751 4.640 0.000 0.000 0.225 97 D C 1.268 177.640 176.300 0.120 0.000 1.096 97 D CA 0.409 54.541 54.000 0.220 0.000 0.844 97 D CB 0.475 41.444 40.800 0.283 0.000 0.925 97 D HN 0.365 nan 8.370 nan 0.000 0.513 98 G N -0.666 108.184 108.800 0.083 0.000 2.194 98 G HA2 -0.169 3.791 3.960 0.000 0.000 0.236 98 G HA3 -0.169 3.791 3.960 0.000 0.000 0.236 98 G C 0.669 175.495 174.900 -0.123 0.000 0.987 98 G CA -0.127 44.969 45.100 -0.006 0.000 0.635 98 G HN 0.772 nan 8.290 nan 0.000 0.520 99 G N 0.350 109.019 108.800 -0.219 0.000 2.378 99 G HA2 0.521 4.481 3.960 0.000 0.000 0.255 99 G HA3 0.521 4.481 3.960 0.000 0.000 0.255 99 G C -0.103 174.528 174.900 -0.448 0.000 1.270 99 G CA 0.014 44.591 45.100 -0.872 0.000 0.876 99 G HN 0.518 nan 8.290 nan 0.000 0.521 100 I N 1.150 121.458 120.570 -0.437 0.000 2.498 100 I HA 0.304 4.474 4.170 0.000 0.000 0.290 100 I C -0.488 175.571 176.117 -0.097 0.000 1.032 100 I CA -0.794 60.426 61.300 -0.133 0.000 1.073 100 I CB 1.387 39.313 38.000 -0.123 0.000 1.251 100 I HN 0.280 nan 8.210 nan 0.000 0.426 101 C N 5.006 124.305 119.300 -0.001 0.000 2.408 101 C HA 0.529 4.989 4.460 0.000 0.000 0.321 101 C C 0.176 174.991 174.990 -0.291 0.000 1.245 101 C CA -0.625 58.293 59.018 -0.167 0.000 1.523 101 C CB 1.007 28.713 27.740 -0.057 0.000 2.178 101 C HN 0.648 nan 8.230 nan 0.000 0.488 102 N N 1.672 120.143 118.700 -0.382 0.000 2.372 102 N HA 0.809 5.549 4.740 0.000 0.000 0.291 102 N C -0.610 174.684 175.510 -0.360 0.000 1.024 102 N CA 0.014 52.890 53.050 -0.289 0.000 0.873 102 N CB 1.908 40.275 38.487 -0.200 0.000 1.206 102 N HN 0.912 nan 8.380 nan 0.000 0.486 103 A N 0.549 123.246 122.820 -0.205 0.000 2.556 103 A HA 0.847 5.167 4.320 0.000 0.000 0.294 103 A C -0.647 176.869 177.584 -0.114 0.000 1.091 103 A CA -0.626 51.335 52.037 -0.127 0.000 0.704 103 A CB 1.213 20.240 19.000 0.045 0.000 1.300 103 A HN 0.601 nan 8.150 nan 0.000 0.406 104 T N -1.175 113.192 114.554 -0.313 0.000 2.900 104 T HA 0.692 5.043 4.350 0.000 0.000 0.303 104 T C -0.965 173.219 174.700 -0.861 0.000 1.142 104 T CA -0.713 61.063 62.100 -0.540 0.000 1.007 104 T CB 1.622 70.305 68.868 -0.308 0.000 1.156 104 T HN 0.787 nan 8.240 nan 0.000 0.490 105 N N 0.772 118.729 118.700 -1.238 0.000 2.454 105 N HA 0.334 5.074 4.740 0.000 0.000 0.291 105 N C -2.144 172.923 175.510 -0.739 0.000 1.079 105 N CA -0.467 51.944 53.050 -1.065 0.000 0.893 105 N CB 1.692 39.252 38.487 -1.544 0.000 1.512 105 N HN 0.747 nan 8.380 nan 0.000 0.497 106 D N 4.194 124.356 120.400 -0.396 0.000 2.373 106 D HA 0.335 4.975 4.640 0.000 0.000 0.227 106 D C -0.640 175.566 176.300 -0.156 0.000 1.091 106 D CA -0.241 53.608 54.000 -0.252 0.000 0.840 106 D CB 0.727 41.441 40.800 -0.142 0.000 1.060 106 D HN 0.399 nan 8.370 nan 0.000 0.502 107 I N 3.818 124.268 120.570 -0.199 0.000 2.330 107 I HA 0.285 4.455 4.170 0.000 0.000 0.289 107 I C 0.661 176.888 176.117 0.183 0.000 1.001 107 I CA -0.497 60.816 61.300 0.022 0.000 1.193 107 I CB 1.438 39.372 38.000 -0.110 0.000 1.345 107 I HN 0.346 nan 8.210 nan 0.000 0.461 108 T N 3.671 118.403 114.554 0.296 0.000 2.927 108 T HA 0.748 5.098 4.350 0.000 0.000 0.286 108 T C -0.785 174.155 174.700 0.401 0.000 1.040 108 T CA -0.875 61.404 62.100 0.298 0.000 1.010 108 T CB 2.256 71.220 68.868 0.160 0.000 1.177 108 T HN 0.285 nan 8.240 nan 0.000 0.546 109 L N 1.288 122.694 121.223 0.305 0.000 2.381 109 L HA 0.691 5.031 4.340 0.000 0.000 0.274 109 L C -1.647 175.255 176.870 0.054 0.000 0.988 109 L CA -0.359 54.571 54.840 0.150 0.000 0.824 109 L CB 1.779 43.931 42.059 0.155 0.000 1.263 109 L HN 0.857 nan 8.230 nan 0.000 0.410 110 D N 4.208 124.601 120.400 -0.011 0.000 2.446 110 D HA 0.603 5.243 4.640 0.000 0.000 0.251 110 D C 0.683 176.950 176.300 -0.055 0.000 1.137 110 D CA 0.926 54.917 54.000 -0.014 0.000 0.890 110 D CB 0.903 41.704 40.800 0.002 0.000 1.071 110 D HN 0.923 nan 8.370 nan 0.000 0.528 111 G N 4.503 113.271 108.800 -0.054 0.000 2.557 111 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 111 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 111 G C 0.526 175.351 174.900 -0.124 0.000 1.162 111 G CA 0.503 45.563 45.100 -0.066 0.000 0.964 111 G HN 0.609 nan 8.290 nan 0.000 0.541 112 D N 0.166 120.489 120.400 -0.128 0.000 2.424 112 D HA 0.364 5.004 4.640 0.000 0.000 0.220 112 D C 0.394 176.552 176.300 -0.237 0.000 1.150 112 D CA 0.511 54.403 54.000 -0.179 0.000 0.831 112 D CB -0.249 40.494 40.800 -0.094 0.000 0.981 112 D HN 0.692 nan 8.370 nan 0.000 0.500 113 C N 1.202 120.364 119.300 -0.230 0.000 2.369 113 C HA 0.532 4.993 4.460 0.000 0.000 0.322 113 C C -0.750 174.125 174.990 -0.192 0.000 1.258 113 C CA -0.757 58.154 59.018 -0.178 0.000 1.487 113 C CB -0.676 27.021 27.740 -0.072 0.000 2.165 113 C HN 0.240 nan 8.230 nan 0.000 0.483 114 Y N 5.712 126.016 120.300 0.007 0.000 2.309 114 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 114 Y C 0.799 176.707 175.900 0.014 0.000 1.172 114 Y CA -0.387 57.757 58.100 0.074 0.000 1.280 114 Y CB 0.536 39.121 38.460 0.209 0.000 1.234 114 Y HN 0.390 nan 8.280 nan 0.000 0.512 115 I N 4.265 125.005 120.570 0.283 0.000 2.389 115 I HA 0.187 4.357 4.170 0.000 0.000 0.288 115 I C -1.007 175.329 176.117 0.364 0.000 0.999 115 I CA -1.432 59.974 61.300 0.176 0.000 1.129 115 I CB 0.742 38.819 38.000 0.129 0.000 1.288 115 I HN 0.445 nan 8.210 nan 0.000 0.444 116 Y N 3.603 123.979 120.300 0.126 0.000 2.341 116 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 116 Y C 0.597 176.520 175.900 0.038 0.000 1.014 116 Y CA -1.601 56.546 58.100 0.079 0.000 1.111 116 Y CB 1.247 39.783 38.460 0.126 0.000 1.194 116 Y HN 0.518 nan 8.280 nan 0.000 0.462 117 E N 4.451 124.728 120.200 0.128 0.000 2.141 117 E HA 0.501 4.851 4.350 0.000 0.000 0.259 117 E C -1.388 175.189 176.600 -0.038 0.000 0.883 117 E CA -0.229 56.196 56.400 0.042 0.000 0.744 117 E CB 0.555 30.255 29.700 -0.000 0.000 1.150 117 E HN 0.640 nan 8.360 nan 0.000 0.420 118 I N 3.361 123.931 120.570 0.000 0.000 2.493 118 I HA 0.455 4.625 4.170 0.000 0.000 0.298 118 I C -0.180 175.901 176.117 -0.059 0.000 0.998 118 I CA -0.973 60.286 61.300 -0.067 0.000 1.137 118 I CB 1.740 39.752 38.000 0.019 0.000 1.310 118 I HN 0.325 nan 8.210 nan 0.000 0.445 119 R N 5.301 125.742 120.500 -0.100 0.000 2.621 119 R HA 0.582 4.923 4.340 0.000 0.000 0.292 119 R C -2.034 174.259 176.300 -0.010 0.000 0.969 119 R CA -0.544 55.513 56.100 -0.071 0.000 0.887 119 R CB 1.227 31.465 30.300 -0.103 0.000 1.180 119 R HN 0.474 nan 8.270 nan 0.000 0.450 120 F N 3.445 123.308 119.950 -0.145 0.000 2.557 120 F HA 0.510 5.037 4.527 0.000 0.000 0.316 120 F C -1.456 174.308 175.800 -0.061 0.000 1.141 120 F CA -0.575 57.374 58.000 -0.085 0.000 0.922 120 F CB 1.975 40.954 39.000 -0.034 0.000 1.194 120 F HN 0.528 nan 8.300 nan 0.000 0.443 121 D N 4.666 124.806 120.400 -0.433 0.000 2.575 121 D HA 0.365 5.005 4.640 0.000 0.000 0.250 121 D C -0.621 175.504 176.300 -0.292 0.000 1.279 121 D CA -0.362 53.511 54.000 -0.211 0.000 0.925 121 D CB 2.093 42.811 40.800 -0.137 0.000 1.261 121 D HN 0.773 nan 8.370 nan 0.000 0.567 122 G N 0.560 109.324 108.800 -0.060 0.000 2.415 122 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 122 G HA3 0.636 4.596 3.960 0.000 0.000 0.327 122 G C -0.120 174.840 174.900 0.101 0.000 1.182 122 G CA -0.574 44.570 45.100 0.073 0.000 0.924 122 G HN 0.319 nan 8.290 nan 0.000 0.470 123 V N -0.412 119.487 119.914 -0.025 0.000 3.130 123 V HA 0.691 4.811 4.120 0.000 0.000 0.310 123 V C 0.233 176.210 176.094 -0.195 0.000 1.158 123 V CA -1.227 61.045 62.300 -0.047 0.000 1.029 123 V CB 1.845 33.633 31.823 -0.059 0.000 1.057 123 V HN 0.729 nan 8.190 nan 0.000 0.436 124 N N -0.604 118.039 118.700 -0.095 0.000 2.741 124 N HA -0.187 4.553 4.740 0.000 0.000 0.250 124 N C -0.793 174.626 175.510 -0.153 0.000 1.115 124 N CA 1.099 54.081 53.050 -0.113 0.000 0.724 124 N CB -1.495 36.912 38.487 -0.132 0.000 1.090 124 N HN 0.739 nan 8.380 nan 0.000 0.558 125 F N 1.861 121.818 119.950 0.012 0.000 2.445 125 F HA 0.283 4.810 4.527 0.000 0.000 0.359 125 F C -1.268 174.536 175.800 0.007 0.000 1.101 125 F CA -1.800 56.202 58.000 0.002 0.000 1.177 125 F CB 0.543 39.524 39.000 -0.033 0.000 1.110 125 F HN -0.085 nan 8.300 nan 0.000 0.522 126 P HA 0.064 nan 4.420 nan 0.000 0.271 126 P C 0.089 177.439 177.300 0.084 0.000 1.216 126 P CA -0.019 63.142 63.100 0.100 0.000 0.776 126 P CB 1.226 32.968 31.700 0.071 0.000 0.881 127 A N 4.092 126.949 122.820 0.061 0.000 1.986 127 A HA -0.225 4.095 4.320 0.000 0.000 0.220 127 A C 1.536 179.126 177.584 0.011 0.000 1.171 127 A CA 1.966 54.026 52.037 0.039 0.000 0.640 127 A CB -1.141 17.879 19.000 0.034 0.000 0.811 127 A HN 0.722 nan 8.150 nan 0.000 0.451 128 N N -0.010 118.695 118.700 0.008 0.000 2.314 128 N HA 0.202 4.942 4.740 0.000 0.000 0.200 128 N C 0.610 176.099 175.510 -0.035 0.000 1.135 128 N CA 0.580 53.623 53.050 -0.013 0.000 0.835 128 N CB -0.628 37.855 38.487 -0.007 0.000 0.989 128 N HN 0.271 nan 8.380 nan 0.000 0.478 129 G N 0.925 109.704 108.800 -0.035 0.000 2.528 129 G HA2 0.307 4.267 3.960 0.000 0.000 0.289 129 G HA3 0.307 4.267 3.960 0.000 0.000 0.289 129 G C -1.456 173.336 174.900 -0.179 0.000 1.192 129 G CA -1.271 43.773 45.100 -0.094 0.000 0.921 129 G HN 0.000 nan 8.290 nan 0.000 0.512 130 P HA -0.065 nan 4.420 nan 0.000 0.223 130 P C 1.738 178.854 177.300 -0.306 0.000 1.151 130 P CA 0.488 63.378 63.100 -0.351 0.000 0.787 130 P CB 0.266 31.643 31.700 -0.538 0.000 0.788 131 V N 0.125 119.846 119.914 -0.322 0.000 2.302 131 V HA -0.153 3.967 4.120 0.000 0.000 0.243 131 V C 2.633 178.587 176.094 -0.234 0.000 1.036 131 V CA 1.625 63.723 62.300 -0.337 0.000 1.020 131 V CB -1.046 30.384 31.823 -0.655 0.000 0.657 131 V HN 0.002 nan 8.190 nan 0.000 0.453 132 M N -0.406 119.095 119.600 -0.165 0.000 2.374 132 M HA -0.074 4.406 4.480 0.000 0.000 0.264 132 M C 1.893 178.144 176.300 -0.081 0.000 1.067 132 M CA 1.321 56.574 55.300 -0.078 0.000 1.103 132 M CB -1.099 31.494 32.600 -0.012 0.000 1.402 132 M HN 0.418 nan 8.290 nan 0.000 0.444 133 Q N 0.312 120.050 119.800 -0.103 0.000 2.319 133 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 133 Q C -0.346 175.589 176.000 -0.110 0.000 0.896 133 Q CA -0.157 55.590 55.803 -0.093 0.000 0.942 133 Q CB 0.316 29.003 28.738 -0.085 0.000 1.083 133 Q HN 0.389 nan 8.270 nan 0.000 0.510 134 K N 0.688 121.003 120.400 -0.142 0.000 3.419 134 K HA -0.220 4.100 4.320 0.000 0.000 0.272 134 K C -0.088 176.431 176.600 -0.134 0.000 0.973 134 K CA 0.391 56.582 56.287 -0.160 0.000 0.749 134 K CB -0.885 31.521 32.500 -0.157 0.000 1.403 134 K HN 0.237 nan 8.250 nan 0.000 0.456 135 R N 0.253 120.665 120.500 -0.147 0.000 2.546 135 R HA 0.021 4.361 4.340 0.000 0.000 0.320 135 R C 0.410 176.632 176.300 -0.131 0.000 1.021 135 R CA 0.350 56.375 56.100 -0.125 0.000 1.088 135 R CB 0.677 30.900 30.300 -0.127 0.000 1.278 135 R HN 0.441 nan 8.270 nan 0.000 0.557 136 T N -3.047 111.418 114.554 -0.147 0.000 2.909 136 T HA 0.301 4.651 4.350 0.000 0.000 0.286 136 T C 1.181 175.817 174.700 -0.106 0.000 1.002 136 T CA -0.750 61.264 62.100 -0.143 0.000 1.074 136 T CB 2.147 70.903 68.868 -0.187 0.000 0.984 136 T HN -0.220 nan 8.240 nan 0.000 0.495 137 V N 1.928 121.790 119.914 -0.085 0.000 2.599 137 V HA 0.331 4.451 4.120 0.000 0.000 0.237 137 V C 0.693 176.785 176.094 -0.004 0.000 1.081 137 V CA 1.102 63.384 62.300 -0.030 0.000 1.107 137 V CB -0.613 31.198 31.823 -0.020 0.000 0.808 137 V HN 1.155 nan 8.190 nan 0.000 0.486 138 K N -1.861 118.528 120.400 -0.018 0.000 2.711 138 K HA 0.226 4.546 4.320 0.000 0.000 0.294 138 K C -2.134 174.495 176.600 0.048 0.000 1.037 138 K CA -0.856 55.460 56.287 0.049 0.000 0.858 138 K CB 0.663 33.257 32.500 0.157 0.000 1.521 138 K HN 0.028 nan 8.250 nan 0.000 0.386 139 W N 1.664 123.076 121.300 0.186 0.000 2.316 139 W HA 0.262 4.922 4.660 0.000 0.000 0.321 139 W C 0.419 177.024 176.519 0.144 0.000 1.203 139 W CA -0.243 57.201 57.345 0.165 0.000 1.214 139 W CB 0.957 30.510 29.460 0.156 0.000 1.169 139 W HN 0.324 nan 8.180 nan 0.000 0.561 140 E N 2.666 123.090 120.200 0.373 0.000 2.349 140 E HA 0.222 4.572 4.350 0.000 0.000 0.262 140 E C -1.988 174.653 176.600 0.067 0.000 1.088 140 E CA -1.683 54.821 56.400 0.172 0.000 0.899 140 E CB -0.048 29.717 29.700 0.108 0.000 1.044 140 E HN 0.009 nan 8.360 nan 0.000 0.420 141 P HA -0.000 nan 4.420 nan 0.000 0.270 141 P C -0.608 176.650 177.300 -0.070 0.000 1.223 141 P CA 0.223 63.209 63.100 -0.190 0.000 0.785 141 P CB 0.614 32.101 31.700 -0.355 0.000 0.923 142 S N -0.871 114.814 115.700 -0.025 0.000 2.638 142 S HA 0.696 5.166 4.470 0.000 0.000 0.274 142 S C -1.173 173.452 174.600 0.042 0.000 1.157 142 S CA -0.647 57.533 58.200 -0.033 0.000 0.826 142 S CB 1.286 64.410 63.200 -0.127 0.000 1.139 142 S HN 0.222 nan 8.310 nan 0.000 0.474 143 T N 1.403 115.977 114.554 0.033 0.000 2.864 143 T HA 0.440 4.790 4.350 0.000 0.000 0.299 143 T C -0.876 173.880 174.700 0.093 0.000 1.011 143 T CA -0.426 61.731 62.100 0.095 0.000 0.975 143 T CB 1.101 70.017 68.868 0.080 0.000 0.962 143 T HN 0.700 nan 8.240 nan 0.000 0.448 144 E N 2.589 122.867 120.200 0.130 0.000 2.283 144 E HA 0.319 4.669 4.350 0.000 0.000 0.278 144 E C -0.744 175.866 176.600 0.018 0.000 1.027 144 E CA -0.745 55.696 56.400 0.069 0.000 0.843 144 E CB 0.559 30.341 29.700 0.136 0.000 1.062 144 E HN 0.163 nan 8.360 nan 0.000 0.401 145 K N 3.567 123.952 120.400 -0.025 0.000 2.265 145 K HA 0.352 4.672 4.320 0.000 0.000 0.267 145 K C -1.172 175.241 176.600 -0.311 0.000 0.994 145 K CA -0.400 55.764 56.287 -0.204 0.000 0.860 145 K CB 1.020 33.512 32.500 -0.013 0.000 1.099 145 K HN 0.323 nan 8.250 nan 0.000 0.448 146 L N 4.841 125.656 121.223 -0.680 0.000 2.322 146 L HA 0.577 4.917 4.340 0.000 0.000 0.281 146 L C -0.857 175.679 176.870 -0.557 0.000 1.014 146 L CA -0.781 53.715 54.840 -0.573 0.000 0.815 146 L CB 0.650 42.282 42.059 -0.713 0.000 1.247 146 L HN 0.571 nan 8.230 nan 0.000 0.421 147 Y N 0.527 120.600 120.300 -0.378 0.000 2.597 147 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 147 Y C -1.003 174.836 175.900 -0.102 0.000 1.097 147 Y CA -1.658 56.329 58.100 -0.188 0.000 1.037 147 Y CB 0.781 39.238 38.460 -0.004 0.000 1.305 147 Y HN 0.161 nan 8.280 nan 0.000 0.463 148 V N 2.824 122.754 119.914 0.026 0.000 2.607 148 V HA 0.674 4.794 4.120 0.000 0.000 0.289 148 V C -0.400 175.717 176.094 0.037 0.000 1.053 148 V CA -0.315 61.952 62.300 -0.055 0.000 0.996 148 V CB 1.232 33.044 31.823 -0.019 0.000 0.995 148 V HN 0.776 nan 8.190 nan 0.000 0.476 149 R N 2.975 123.454 120.500 -0.035 0.000 2.508 149 R HA 0.379 4.719 4.340 0.000 0.000 0.283 149 R C -0.815 175.481 176.300 -0.008 0.000 1.120 149 R CA -0.308 55.806 56.100 0.023 0.000 0.958 149 R CB 0.682 31.006 30.300 0.041 0.000 1.215 149 R HN 0.715 nan 8.270 nan 0.000 0.427 150 D N 3.766 124.172 120.400 0.011 0.000 2.772 150 D HA -0.173 4.467 4.640 0.000 0.000 0.233 150 D C 0.609 176.909 176.300 -0.001 0.000 1.143 150 D CA 2.096 56.099 54.000 0.005 0.000 0.700 150 D CB -1.147 39.655 40.800 0.002 0.000 1.076 150 D HN 1.149 nan 8.370 nan 0.000 0.430 151 G N -1.994 106.804 108.800 -0.002 0.000 2.155 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 151 G C 0.258 175.156 174.900 -0.003 0.000 0.983 151 G CA 0.505 45.607 45.100 0.002 0.000 0.676 151 G HN 0.814 nan 8.290 nan 0.000 0.528 152 V N -0.374 119.514 119.914 -0.042 0.000 3.001 152 V HA 0.830 4.950 4.120 0.000 0.000 0.314 152 V C -0.287 175.683 176.094 -0.206 0.000 1.099 152 V CA -1.048 61.207 62.300 -0.075 0.000 0.989 152 V CB 1.965 33.772 31.823 -0.027 0.000 1.040 152 V HN 0.583 nan 8.190 nan 0.000 0.434 153 L N 5.129 126.143 121.223 -0.349 0.000 2.292 153 L HA 0.576 4.916 4.340 0.000 0.000 0.284 153 L C -0.253 176.480 176.870 -0.229 0.000 1.065 153 L CA 0.285 54.875 54.840 -0.416 0.000 0.806 153 L CB 0.884 42.452 42.059 -0.818 0.000 1.175 153 L HN 0.539 nan 8.230 nan 0.000 0.431 154 K N 3.568 123.718 120.400 -0.417 0.000 2.267 154 K HA 0.815 5.135 4.320 0.000 0.000 0.246 154 K C -0.545 175.813 176.600 -0.404 0.000 0.954 154 K CA -0.690 55.285 56.287 -0.520 0.000 0.824 154 K CB 2.025 33.922 32.500 -1.005 0.000 1.167 154 K HN 0.770 nan 8.250 nan 0.000 0.431 155 G N 1.851 110.525 108.800 -0.208 0.000 2.744 155 G HA2 0.419 4.379 3.960 0.000 0.000 0.286 155 G HA3 0.419 4.379 3.960 0.000 0.000 0.286 155 G C -1.388 173.498 174.900 -0.023 0.000 1.497 155 G CA -0.454 44.631 45.100 -0.025 0.000 1.070 155 G HN 0.325 nan 8.290 nan 0.000 0.539 156 D N 0.352 120.783 120.400 0.052 0.000 2.350 156 D HA 0.659 5.299 4.640 0.000 0.000 0.245 156 D C -0.735 175.574 176.300 0.015 0.000 1.036 156 D CA -0.400 53.638 54.000 0.062 0.000 0.848 156 D CB 2.800 43.682 40.800 0.137 0.000 1.307 156 D HN 0.391 nan 8.370 nan 0.000 0.469 157 V N 1.600 121.491 119.914 -0.038 0.000 2.891 157 V HA 0.334 4.454 4.120 0.000 0.000 0.304 157 V C -1.464 174.491 176.094 -0.232 0.000 1.171 157 V CA -0.769 61.446 62.300 -0.141 0.000 0.943 157 V CB 1.984 33.666 31.823 -0.235 0.000 1.037 157 V HN 0.499 nan 8.190 nan 0.000 0.427 158 N N 7.264 125.858 118.700 -0.177 0.000 2.401 158 N HA 0.484 5.224 4.740 0.000 0.000 0.255 158 N C -0.442 174.920 175.510 -0.246 0.000 1.110 158 N CA -0.322 52.625 53.050 -0.172 0.000 0.949 158 N CB 0.652 39.083 38.487 -0.093 0.000 1.110 158 N HN 0.542 nan 8.380 nan 0.000 0.490 159 M N 1.779 121.183 119.600 -0.327 0.000 2.598 159 M HA 0.655 5.135 4.480 0.000 0.000 0.317 159 M C -0.451 175.885 176.300 0.061 0.000 1.201 159 M CA -0.846 54.285 55.300 -0.282 0.000 0.971 159 M CB 1.687 33.801 32.600 -0.809 0.000 1.657 159 M HN 0.452 nan 8.290 nan 0.000 0.470 160 A N 2.748 125.734 122.820 0.276 0.000 2.437 160 A HA 0.747 5.067 4.320 0.000 0.000 0.293 160 A C -1.460 176.344 177.584 0.367 0.000 1.038 160 A CA -0.643 51.562 52.037 0.280 0.000 0.708 160 A CB 1.281 20.347 19.000 0.110 0.000 1.251 160 A HN 0.812 nan 8.150 nan 0.000 0.409 161 L N 2.045 123.382 121.223 0.189 0.000 2.275 161 L HA 0.453 4.794 4.340 0.000 0.000 0.288 161 L C 0.911 177.837 176.870 0.093 0.000 1.046 161 L CA -0.455 54.364 54.840 -0.035 0.000 0.805 161 L CB 1.826 43.737 42.059 -0.247 0.000 1.193 161 L HN 0.765 nan 8.230 nan 0.000 0.426 162 S N 4.187 119.905 115.700 0.030 0.000 2.549 162 S HA 0.468 4.938 4.470 0.000 0.000 0.279 162 S C -0.321 174.183 174.600 -0.161 0.000 1.321 162 S CA -0.471 57.611 58.200 -0.198 0.000 1.054 162 S CB 0.270 63.413 63.200 -0.096 0.000 0.899 162 S HN 0.397 nan 8.310 nan 0.000 0.497 163 L N 3.751 124.851 121.223 -0.206 0.000 2.331 163 L HA 0.502 4.842 4.340 0.000 0.000 0.275 163 L C 0.392 177.196 176.870 -0.110 0.000 1.022 163 L CA -0.854 53.908 54.840 -0.131 0.000 0.812 163 L CB 1.408 43.402 42.059 -0.109 0.000 1.257 163 L HN 0.656 nan 8.230 nan 0.000 0.435 164 E N 1.211 121.360 120.200 -0.085 0.000 2.376 164 E HA 0.237 4.587 4.350 0.000 0.000 0.266 164 E C 0.751 177.316 176.600 -0.058 0.000 1.009 164 E CA 0.704 57.068 56.400 -0.061 0.000 0.902 164 E CB 0.672 30.342 29.700 -0.050 0.000 0.972 164 E HN 0.888 nan 8.360 nan 0.000 0.439 165 G N 2.240 111.013 108.800 -0.046 0.000 2.175 165 G HA2 -0.144 3.816 3.960 0.000 0.000 0.244 165 G HA3 -0.144 3.816 3.960 0.000 0.000 0.244 165 G C 0.526 175.402 174.900 -0.040 0.000 0.982 165 G CA -0.103 44.974 45.100 -0.037 0.000 0.641 165 G HN 1.221 nan 8.290 nan 0.000 0.527 166 G N -1.531 107.233 108.800 -0.060 0.000 2.662 166 G HA2 0.539 4.499 3.960 0.000 0.000 0.686 166 G HA3 0.539 4.499 3.960 0.000 0.000 0.686 166 G C 1.098 175.946 174.900 -0.087 0.000 1.271 166 G CA 0.948 46.007 45.100 -0.068 0.000 0.816 166 G HN 2.653 nan 8.290 nan 0.000 0.608 167 G N -0.498 108.246 108.800 -0.094 0.000 2.796 167 G HA2 0.369 4.329 3.960 0.000 0.000 0.571 167 G HA3 0.369 4.329 3.960 0.000 0.000 0.571 167 G C -0.479 174.281 174.900 -0.233 0.000 1.370 167 G CA 0.766 45.840 45.100 -0.043 0.000 0.856 167 G HN 2.115 nan 8.290 nan 0.000 0.538 168 H N -1.786 117.329 119.070 0.075 0.000 2.865 168 H HA 0.655 5.212 4.556 0.000 0.000 0.372 168 H C -1.054 174.387 175.328 0.188 0.000 1.173 168 H CA -0.420 55.693 56.048 0.108 0.000 1.147 168 H CB 1.895 31.709 29.762 0.087 0.000 1.805 168 H HN 0.760 nan 8.280 nan 0.000 0.553 169 Y N 1.858 122.258 120.300 0.167 0.000 2.338 169 Y HA 0.403 4.953 4.550 0.000 0.000 0.328 169 Y C -0.872 175.154 175.900 0.209 0.000 0.965 169 Y CA -1.019 57.173 58.100 0.154 0.000 1.208 169 Y CB 0.564 39.086 38.460 0.103 0.000 1.132 169 Y HN 0.475 nan 8.280 nan 0.000 0.469 170 R N 4.129 124.647 120.500 0.030 0.000 2.459 170 R HA 0.529 4.869 4.340 0.000 0.000 0.281 170 R C -1.052 175.139 176.300 -0.181 0.000 1.050 170 R CA -0.297 55.780 56.100 -0.039 0.000 1.055 170 R CB 1.250 31.554 30.300 0.007 0.000 1.045 170 R HN 0.791 nan 8.270 nan 0.000 0.495 171 C N 2.038 121.258 119.300 -0.134 0.000 2.782 171 C HA 0.373 4.833 4.460 0.000 0.000 0.328 171 C C -1.570 173.326 174.990 -0.156 0.000 1.145 171 C CA -0.679 58.182 59.018 -0.262 0.000 1.358 171 C CB 1.581 29.047 27.740 -0.456 0.000 1.841 171 C HN 0.708 nan 8.230 nan 0.000 0.477 172 D N 4.129 124.474 120.400 -0.092 0.000 2.256 172 D HA 0.519 5.159 4.640 0.000 0.000 0.240 172 D C -0.678 175.714 176.300 0.153 0.000 1.062 172 D CA 0.018 54.003 54.000 -0.025 0.000 0.832 172 D CB 1.024 41.806 40.800 -0.029 0.000 1.135 172 D HN 0.324 nan 8.370 nan 0.000 0.484 173 F N 1.342 121.178 119.950 -0.191 0.000 2.399 173 F HA 0.428 4.955 4.527 0.000 0.000 0.334 173 F C 0.799 176.506 175.800 -0.156 0.000 1.097 173 F CA -0.798 57.079 58.000 -0.204 0.000 1.076 173 F CB 1.168 40.010 39.000 -0.262 0.000 1.162 173 F HN -0.071 nan 8.300 nan 0.000 0.495 174 K N 1.908 122.310 120.400 0.002 0.000 2.640 174 K HA 0.436 4.756 4.320 0.000 0.000 0.245 174 K C -1.115 175.399 176.600 -0.144 0.000 0.962 174 K CA -0.438 55.821 56.287 -0.047 0.000 0.896 174 K CB 1.969 34.450 32.500 -0.032 0.000 1.147 174 K HN 0.562 nan 8.250 nan 0.000 0.445 175 T N 1.155 115.575 114.554 -0.223 0.000 2.856 175 T HA 0.395 4.745 4.350 0.000 0.000 0.283 175 T C -0.362 174.062 174.700 -0.461 0.000 1.008 175 T CA -0.522 61.335 62.100 -0.404 0.000 0.997 175 T CB 1.716 70.171 68.868 -0.689 0.000 0.992 175 T HN 0.265 nan 8.240 nan 0.000 0.454 176 T N 2.955 117.276 114.554 -0.389 0.000 2.809 176 T HA 0.497 4.847 4.350 0.000 0.000 0.284 176 T C -1.183 173.393 174.700 -0.206 0.000 0.992 176 T CA -0.479 61.462 62.100 -0.266 0.000 0.957 176 T CB 0.271 69.071 68.868 -0.113 0.000 0.942 176 T HN 0.393 nan 8.240 nan 0.000 0.439 177 Y N 2.053 122.412 120.300 0.098 0.000 2.360 177 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 177 Y C 0.681 176.727 175.900 0.243 0.000 1.039 177 Y CA -0.983 57.293 58.100 0.294 0.000 1.109 177 Y CB 1.322 39.967 38.460 0.308 0.000 1.201 177 Y HN 0.343 nan 8.280 nan 0.000 0.458 178 K N 2.443 123.154 120.400 0.519 0.000 2.604 178 K HA 0.678 4.998 4.320 0.000 0.000 0.247 178 K C -0.842 175.957 176.600 0.331 0.000 0.956 178 K CA -0.710 55.791 56.287 0.356 0.000 0.896 178 K CB 1.799 34.414 32.500 0.191 0.000 1.131 178 K HN 0.750 nan 8.250 nan 0.000 0.440 179 A N 2.638 125.595 122.820 0.228 0.000 2.425 179 A HA 0.115 4.435 4.320 0.000 0.000 0.249 179 A C 1.000 178.570 177.584 -0.024 0.000 1.084 179 A CA -0.168 51.836 52.037 -0.055 0.000 0.781 179 A CB 0.379 19.096 19.000 -0.473 0.000 1.019 179 A HN 0.644 nan 8.150 nan 0.000 0.490 180 K N 0.691 121.058 120.400 -0.055 0.000 2.097 180 K HA -0.107 4.213 4.320 0.000 0.000 0.206 180 K C 0.387 176.956 176.600 -0.052 0.000 1.049 180 K CA 1.622 57.882 56.287 -0.044 0.000 0.933 180 K CB -0.411 32.056 32.500 -0.055 0.000 0.717 180 K HN 0.833 nan 8.250 nan 0.000 0.442 181 K N -0.766 119.581 120.400 -0.088 0.000 2.306 181 K HA 0.393 4.713 4.320 0.000 0.000 0.236 181 K C -0.359 176.183 176.600 -0.098 0.000 1.013 181 K CA -0.923 55.317 56.287 -0.077 0.000 0.857 181 K CB 0.804 33.260 32.500 -0.074 0.000 1.214 181 K HN -0.315 nan 8.250 nan 0.000 0.449 182 V N 1.802 121.674 119.914 -0.071 0.000 2.529 182 V HA 0.284 4.404 4.120 0.000 0.000 0.292 182 V C 0.177 176.207 176.094 -0.106 0.000 1.028 182 V CA -0.368 61.892 62.300 -0.066 0.000 1.074 182 V CB 0.139 31.941 31.823 -0.036 0.000 0.958 182 V HN 0.623 nan 8.190 nan 0.000 0.481 183 V N 2.378 122.208 119.914 -0.140 0.000 3.074 183 V HA 0.588 4.708 4.120 0.000 0.000 0.314 183 V C -0.316 175.722 176.094 -0.093 0.000 1.117 183 V CA -1.150 61.038 62.300 -0.187 0.000 1.014 183 V CB 1.774 33.348 31.823 -0.415 0.000 1.057 183 V HN 0.785 nan 8.190 nan 0.000 0.438 184 Q N 1.198 120.949 119.800 -0.082 0.000 2.311 184 Q HA 0.399 4.739 4.340 0.000 0.000 0.272 184 Q C -0.995 175.019 176.000 0.025 0.000 1.012 184 Q CA -0.141 55.645 55.803 -0.029 0.000 0.891 184 Q CB 0.745 29.460 28.738 -0.039 0.000 1.201 184 Q HN 0.749 nan 8.270 nan 0.000 0.391 185 L N 7.379 128.627 121.223 0.043 0.000 2.305 185 L HA 0.452 4.792 4.340 0.000 0.000 0.281 185 L C -1.787 175.090 176.870 0.012 0.000 1.085 185 L CA -1.960 52.910 54.840 0.049 0.000 0.813 185 L CB 0.836 42.908 42.059 0.022 0.000 1.157 185 L HN 0.649 nan 8.230 nan 0.000 0.436 186 P HA 0.182 nan 4.420 nan 0.000 0.276 186 P C -1.129 176.207 177.300 0.061 0.000 1.252 186 P CA -0.573 62.531 63.100 0.008 0.000 0.802 186 P CB 1.163 32.862 31.700 -0.001 0.000 1.035 187 D N -0.416 120.034 120.400 0.083 0.000 2.383 187 D HA 0.109 4.749 4.640 0.000 0.000 0.248 187 D C -0.155 176.263 176.300 0.196 0.000 1.170 187 D CA -0.155 53.917 54.000 0.121 0.000 0.977 187 D CB 0.077 40.937 40.800 0.099 0.000 1.120 187 D HN 0.330 nan 8.370 nan 0.000 0.481 188 Y N 2.227 122.547 120.300 0.034 0.000 2.802 188 Y HA -0.064 4.486 4.550 0.000 0.000 0.333 188 Y C 0.709 176.515 175.900 -0.156 0.000 1.244 188 Y CA 0.895 58.954 58.100 -0.068 0.000 1.558 188 Y CB -0.176 38.221 38.460 -0.104 0.000 1.233 188 Y HN 0.323 nan 8.280 nan 0.000 0.547 189 H N 3.949 122.625 119.070 -0.657 0.000 2.947 189 H HA 0.515 5.071 4.556 0.000 0.000 0.290 189 H C -1.885 172.784 175.328 -1.098 0.000 1.430 189 H CA -1.291 54.327 56.048 -0.716 0.000 1.189 189 H CB 0.880 30.485 29.762 -0.262 0.000 1.875 189 H HN 0.466 nan 8.280 nan 0.000 0.568 190 F N -0.592 119.160 119.950 -0.330 0.000 2.593 190 F HA 0.589 5.116 4.527 0.000 0.000 0.320 190 F C -0.426 175.059 175.800 -0.526 0.000 1.060 190 F CA -1.104 56.593 58.000 -0.505 0.000 0.940 190 F CB 2.443 41.066 39.000 -0.630 0.000 1.268 190 F HN 0.262 nan 8.300 nan 0.000 0.475 191 V N 1.578 121.381 119.914 -0.184 0.000 2.488 191 V HA 0.279 4.399 4.120 0.000 0.000 0.293 191 V C -1.160 174.843 176.094 -0.152 0.000 1.027 191 V CA -0.833 61.329 62.300 -0.229 0.000 0.862 191 V CB 1.552 33.217 31.823 -0.264 0.000 1.008 191 V HN 0.611 nan 8.190 nan 0.000 0.428 192 D N 3.582 123.941 120.400 -0.069 0.000 2.304 192 D HA 0.436 5.076 4.640 0.000 0.000 0.250 192 D C -0.165 176.026 176.300 -0.182 0.000 1.107 192 D CA 0.213 54.210 54.000 -0.006 0.000 0.885 192 D CB 0.679 41.500 40.800 0.036 0.000 1.192 192 D HN 0.537 nan 8.370 nan 0.000 0.436 193 H N 0.669 119.732 119.070 -0.012 0.000 2.865 193 H HA 0.381 4.938 4.556 0.000 0.000 0.372 193 H C -0.765 174.616 175.328 0.089 0.000 1.173 193 H CA -0.546 55.514 56.048 0.022 0.000 1.147 193 H CB 2.326 32.087 29.762 -0.001 0.000 1.805 193 H HN 0.506 nan 8.280 nan 0.000 0.553 194 H N 1.453 120.628 119.070 0.175 0.000 3.275 194 H HA 0.279 4.835 4.556 0.000 0.000 0.326 194 H C -1.404 174.043 175.328 0.198 0.000 1.096 194 H CA -0.382 55.760 56.048 0.157 0.000 1.579 194 H CB 1.285 31.121 29.762 0.123 0.000 1.834 194 H HN 0.460 nan 8.280 nan 0.000 0.510 195 I N 4.564 125.379 120.570 0.408 0.000 2.392 195 I HA 0.325 4.495 4.170 0.000 0.000 0.295 195 I C -1.002 175.290 176.117 0.292 0.000 0.985 195 I CA -0.183 61.294 61.300 0.295 0.000 1.221 195 I CB 1.035 39.195 38.000 0.267 0.000 1.366 195 I HN 0.668 nan 8.210 nan 0.000 0.467 196 E N 7.290 127.609 120.200 0.198 0.000 2.304 196 E HA 0.390 4.740 4.350 0.000 0.000 0.277 196 E C -1.180 175.524 176.600 0.173 0.000 0.898 196 E CA -0.653 55.841 56.400 0.156 0.000 0.764 196 E CB 2.642 32.332 29.700 -0.017 0.000 1.216 196 E HN 0.509 nan 8.360 nan 0.000 0.419 197 I N 3.839 124.523 120.570 0.190 0.000 2.363 197 I HA 0.040 4.210 4.170 0.000 0.000 0.292 197 I C 1.252 177.427 176.117 0.098 0.000 1.075 197 I CA -0.167 61.240 61.300 0.178 0.000 1.333 197 I CB 0.468 38.594 38.000 0.210 0.000 1.415 197 I HN 0.360 nan 8.210 nan 0.000 0.502 198 K N 3.698 124.114 120.400 0.027 0.000 2.167 198 K HA 0.049 4.369 4.320 0.000 0.000 0.203 198 K C 0.559 177.132 176.600 -0.046 0.000 1.052 198 K CA 0.572 56.807 56.287 -0.086 0.000 0.956 198 K CB 0.103 32.419 32.500 -0.308 0.000 0.735 198 K HN 0.751 nan 8.250 nan 0.000 0.451 199 S N -0.303 115.391 115.700 -0.009 0.000 2.567 199 S HA 0.550 5.020 4.470 0.000 0.000 0.270 199 S C -1.157 173.409 174.600 -0.056 0.000 1.152 199 S CA -1.001 57.152 58.200 -0.078 0.000 0.835 199 S CB 1.633 64.769 63.200 -0.106 0.000 1.115 199 S HN 0.457 nan 8.310 nan 0.000 0.459 200 H N -1.404 117.526 119.070 -0.234 0.000 3.024 200 H HA 0.683 5.239 4.556 0.000 0.000 0.324 200 H C -1.691 173.416 175.328 -0.369 0.000 1.347 200 H CA -0.758 55.069 56.048 -0.368 0.000 1.182 200 H CB 0.208 29.577 29.762 -0.654 0.000 1.889 200 H HN 0.657 nan 8.280 nan 0.000 0.528 201 D N 0.367 120.608 120.400 -0.266 0.000 2.432 201 D HA 0.128 4.769 4.640 0.000 0.000 0.258 201 D C 1.315 177.508 176.300 -0.177 0.000 1.146 201 D CA -0.903 52.959 54.000 -0.229 0.000 1.015 201 D CB 1.022 41.737 40.800 -0.141 0.000 1.107 201 D HN 0.671 nan 8.370 nan 0.000 0.529 202 K N -0.132 120.193 120.400 -0.125 0.000 2.044 202 K HA -0.269 4.051 4.320 0.000 0.000 0.224 202 K C 0.464 177.061 176.600 -0.006 0.000 1.056 202 K CA 2.478 58.728 56.287 -0.060 0.000 0.962 202 K CB -0.514 31.960 32.500 -0.043 0.000 0.730 202 K HN 0.715 nan 8.250 nan 0.000 0.453 203 D N -2.040 118.364 120.400 0.007 0.000 2.427 203 D HA -0.017 4.623 4.640 0.000 0.000 0.224 203 D C -0.371 176.036 176.300 0.178 0.000 1.157 203 D CA -0.439 53.615 54.000 0.090 0.000 0.828 203 D CB -0.496 40.322 40.800 0.032 0.000 0.974 203 D HN 0.368 nan 8.370 nan 0.000 0.498 204 Y N -0.521 119.733 120.300 -0.078 0.000 4.177 204 Y HA -0.317 4.233 4.550 0.000 0.000 0.227 204 Y C 1.947 177.754 175.900 -0.154 0.000 1.154 204 Y CA 0.506 58.483 58.100 -0.205 0.000 1.887 204 Y CB -2.611 35.646 38.460 -0.339 0.000 1.594 204 Y HN 0.214 nan 8.280 nan 0.000 0.668 205 S N -0.092 115.613 115.700 0.008 0.000 2.402 205 S HA -0.045 4.425 4.470 0.000 0.000 0.229 205 S C 0.708 175.305 174.600 -0.005 0.000 1.021 205 S CA 1.152 59.365 58.200 0.023 0.000 0.974 205 S CB -0.013 63.191 63.200 0.006 0.000 0.800 205 S HN 0.493 nan 8.310 nan 0.000 0.484 206 N N 0.637 119.299 118.700 -0.063 0.000 2.346 206 N HA 0.456 5.196 4.740 0.000 0.000 0.289 206 N C -1.743 173.687 175.510 -0.133 0.000 1.027 206 N CA -0.282 52.722 53.050 -0.077 0.000 0.864 206 N CB 2.217 40.663 38.487 -0.068 0.000 1.370 206 N HN -0.008 nan 8.380 nan 0.000 0.481 207 V N 2.076 121.909 119.914 -0.135 0.000 2.686 207 V HA 0.344 4.464 4.120 0.000 0.000 0.306 207 V C -0.215 175.848 176.094 -0.052 0.000 1.065 207 V CA -0.989 61.223 62.300 -0.148 0.000 0.894 207 V CB 2.409 34.020 31.823 -0.353 0.000 1.004 207 V HN 0.642 nan 8.190 nan 0.000 0.424 208 N N 3.897 122.599 118.700 0.003 0.000 2.469 208 N HA 0.485 5.225 4.740 0.000 0.000 0.253 208 N C -1.537 174.069 175.510 0.159 0.000 0.970 208 N CA -0.454 52.637 53.050 0.069 0.000 0.940 208 N CB 1.638 40.170 38.487 0.075 0.000 1.128 208 N HN 0.551 nan 8.380 nan 0.000 0.503 209 L N 3.964 125.298 121.223 0.184 0.000 2.329 209 L HA 0.503 4.843 4.340 0.000 0.000 0.279 209 L C -1.262 175.782 176.870 0.291 0.000 1.014 209 L CA -0.374 54.617 54.840 0.253 0.000 0.814 209 L CB 1.238 43.434 42.059 0.229 0.000 1.257 209 L HN 0.587 nan 8.230 nan 0.000 0.424 210 H N 2.511 121.626 119.070 0.075 0.000 2.690 210 H HA 0.699 5.255 4.556 0.000 0.000 0.368 210 H C -1.201 174.172 175.328 0.076 0.000 1.150 210 H CA -0.698 55.376 56.048 0.043 0.000 1.174 210 H CB 1.835 31.603 29.762 0.011 0.000 1.684 210 H HN 0.616 nan 8.280 nan 0.000 0.538 211 E N 1.197 121.496 120.200 0.165 0.000 2.343 211 E HA 0.229 4.579 4.350 0.000 0.000 0.278 211 E C -1.659 175.069 176.600 0.214 0.000 0.910 211 E CA -0.823 55.691 56.400 0.191 0.000 0.757 211 E CB 1.956 31.771 29.700 0.193 0.000 1.218 211 E HN 0.588 nan 8.360 nan 0.000 0.435 212 H N 1.940 121.087 119.070 0.127 0.000 2.609 212 H HA 0.750 5.306 4.556 0.000 0.000 0.344 212 H C -1.908 173.481 175.328 0.103 0.000 1.040 212 H CA -0.364 55.749 56.048 0.109 0.000 1.216 212 H CB 1.463 31.288 29.762 0.106 0.000 1.529 212 H HN 0.549 nan 8.280 nan 0.000 0.519 213 A N 4.546 127.531 122.820 0.274 0.000 2.455 213 A HA 0.644 4.965 4.320 0.000 0.000 0.300 213 A C -1.180 176.382 177.584 -0.037 0.000 1.040 213 A CA -0.750 51.255 52.037 -0.054 0.000 0.697 213 A CB 1.493 20.401 19.000 -0.153 0.000 1.265 213 A HN 0.747 nan 8.150 nan 0.000 0.407 214 E N 0.702 120.814 120.200 -0.147 0.000 2.290 214 E HA 0.571 4.921 4.350 0.000 0.000 0.274 214 E C -0.582 175.956 176.600 -0.104 0.000 0.889 214 E CA -0.814 55.542 56.400 -0.073 0.000 0.760 214 E CB 2.395 32.085 29.700 -0.017 0.000 1.206 214 E HN 0.898 nan 8.360 nan 0.000 0.419 215 A N 2.491 125.169 122.820 -0.238 0.000 2.293 215 A HA 0.671 4.992 4.320 0.000 0.000 0.302 215 A C -0.836 176.717 177.584 -0.051 0.000 1.119 215 A CA -0.330 51.499 52.037 -0.347 0.000 0.823 215 A CB 0.158 18.528 19.000 -1.051 0.000 1.097 215 A HN 0.778 nan 8.150 nan 0.000 0.491 216 H N -1.829 117.244 119.070 0.006 0.000 2.996 216 H HA 0.591 5.147 4.556 0.000 0.000 0.368 216 H C 0.106 175.594 175.328 0.266 0.000 1.185 216 H CA -0.236 55.870 56.048 0.098 0.000 1.160 216 H CB 1.355 31.161 29.762 0.073 0.000 1.820 216 H HN 0.399 nan 8.280 nan 0.000 0.547 217 S N 0.081 115.963 115.700 0.302 0.000 2.506 217 S HA 0.170 4.640 4.470 0.000 0.000 0.219 217 S C 0.321 175.152 174.600 0.384 0.000 1.031 217 S CA -0.111 58.269 58.200 0.300 0.000 0.911 217 S CB 0.096 63.400 63.200 0.173 0.000 0.812 217 S HN 0.560 nan 8.310 nan 0.000 0.497 218 E N 0.630 121.025 120.200 0.324 0.000 2.232 218 E HA 0.828 5.178 4.350 0.000 0.000 0.264 218 E C -1.156 175.556 176.600 0.187 0.000 0.973 218 E CA -0.657 55.885 56.400 0.238 0.000 0.849 218 E CB 1.896 31.676 29.700 0.133 0.000 1.198 218 E HN 0.356 nan 8.360 nan 0.000 0.407 219 L N 1.401 122.669 121.223 0.075 0.000 2.735 219 L HA 0.401 4.741 4.340 0.000 0.000 0.258 219 L C -2.407 174.439 176.870 -0.040 0.000 0.920 219 L CA -1.571 53.233 54.840 -0.061 0.000 0.958 219 L CB 1.510 43.401 42.059 -0.280 0.000 1.499 219 L HN 0.515 nan 8.230 nan 0.000 0.441 220 P HA 0.158 nan 4.420 nan 0.000 0.261 220 P C -0.754 176.492 177.300 -0.090 0.000 1.173 220 P CA -0.118 62.931 63.100 -0.086 0.000 0.760 220 P CB 0.336 31.999 31.700 -0.062 0.000 0.783 221 R N 0.000 120.408 120.500 -0.153 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 221 R CB 0.000 30.045 30.300 -0.425 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535