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 2z6z_1_D 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 HAEAHS 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 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.233 58.200 0.056 0.000 1.107 2 S CB 0.000 63.253 63.200 0.089 0.000 0.593 3 V N 1.939 121.884 119.914 0.051 0.000 3.041 3 V HA 0.379 4.499 4.120 -0.001 0.000 0.260 3 V C 0.642 176.729 176.094 -0.012 0.000 1.105 3 V CA 0.623 62.938 62.300 0.024 0.000 1.125 3 V CB -0.512 31.343 31.823 0.053 0.000 0.730 3 V HN 0.704 nan 8.190 nan 0.000 0.479 4 I N 2.679 123.266 120.570 0.029 0.000 2.301 4 I HA 0.475 4.644 4.170 -0.001 0.000 0.292 4 I C 0.251 176.470 176.117 0.170 0.000 1.046 4 I CA -0.146 61.169 61.300 0.026 0.000 1.282 4 I CB 0.594 38.585 38.000 -0.015 0.000 1.409 4 I HN 0.260 nan 8.210 nan 0.000 0.484 5 K N 8.753 129.225 120.400 0.120 0.000 2.139 5 K HA 0.448 4.768 4.320 -0.001 0.000 0.243 5 K C -1.464 175.292 176.600 0.260 0.000 0.983 5 K CA -1.940 54.438 56.287 0.152 0.000 0.890 5 K CB 0.864 33.397 32.500 0.054 0.000 1.090 5 K HN 0.181 nan 8.250 nan 0.000 0.445 6 P HA -0.125 nan 4.420 nan 0.000 0.219 6 P C -0.762 176.649 177.300 0.185 0.000 1.146 6 P CA 1.293 64.514 63.100 0.202 0.000 0.808 6 P CB 0.337 32.061 31.700 0.040 0.000 0.779 7 D N -0.643 119.834 120.400 0.128 0.000 2.896 7 D HA 0.547 5.187 4.640 -0.001 0.000 0.241 7 D C -0.208 176.156 176.300 0.107 0.000 1.188 7 D CA -0.268 53.805 54.000 0.121 0.000 0.879 7 D CB 1.765 42.616 40.800 0.085 0.000 1.553 7 D HN -0.139 nan 8.370 nan 0.000 0.515 8 M N 1.110 120.807 119.600 0.161 0.000 2.569 8 M HA 0.425 4.904 4.480 -0.001 0.000 0.279 8 M C -0.845 175.585 176.300 0.215 0.000 1.253 8 M CA -1.067 54.320 55.300 0.145 0.000 0.867 8 M CB 2.310 34.990 32.600 0.132 0.000 1.727 8 M HN -0.011 nan 8.290 nan 0.000 0.467 9 K N 1.403 121.879 120.400 0.127 0.000 2.132 9 K HA 0.808 5.127 4.320 -0.001 0.000 0.241 9 K C -0.996 175.696 176.600 0.153 0.000 1.000 9 K CA -0.432 55.921 56.287 0.109 0.000 0.911 9 K CB 1.411 33.931 32.500 0.033 0.000 1.093 9 K HN 0.621 nan 8.250 nan 0.000 0.460 10 I N 0.766 121.370 120.570 0.057 0.000 2.656 10 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 10 I C -0.620 175.430 176.117 -0.113 0.000 1.144 10 I CA -0.757 60.517 61.300 -0.043 0.000 1.038 10 I CB 2.502 40.437 38.000 -0.107 0.000 1.244 10 I HN 0.300 nan 8.210 nan 0.000 0.420 11 K N 6.627 126.916 120.400 -0.184 0.000 2.482 11 K HA 0.803 5.123 4.320 -0.001 0.000 0.251 11 K C -1.935 174.588 176.600 -0.127 0.000 0.936 11 K CA -0.548 55.675 56.287 -0.107 0.000 0.791 11 K CB 2.192 34.664 32.500 -0.046 0.000 1.213 11 K HN 0.523 nan 8.250 nan 0.000 0.428 12 L N 0.053 121.268 121.223 -0.013 0.000 2.568 12 L HA 0.687 5.026 4.340 -0.001 0.000 0.257 12 L C -1.516 175.446 176.870 0.153 0.000 1.024 12 L CA -0.868 54.041 54.840 0.116 0.000 0.854 12 L CB 1.914 44.143 42.059 0.282 0.000 1.460 12 L HN 0.647 nan 8.230 nan 0.000 0.409 13 R N 1.972 122.585 120.500 0.190 0.000 2.533 13 R HA 0.753 5.092 4.340 -0.001 0.000 0.288 13 R C -1.834 174.580 176.300 0.191 0.000 1.039 13 R CA -0.679 55.522 56.100 0.169 0.000 0.909 13 R CB 1.851 32.212 30.300 0.102 0.000 1.195 13 R HN 1.008 nan 8.270 nan 0.000 0.438 14 M N 3.905 123.644 119.600 0.233 0.000 2.243 14 M HA 0.401 4.881 4.480 -0.001 0.000 0.324 14 M C -1.390 174.921 176.300 0.019 0.000 1.031 14 M CA -0.309 55.093 55.300 0.169 0.000 0.949 14 M CB 1.756 34.533 32.600 0.294 0.000 1.615 14 M HN 0.634 nan 8.290 nan 0.000 0.430 15 E N 3.227 123.376 120.200 -0.085 0.000 2.210 15 E HA 0.756 5.105 4.350 -0.001 0.000 0.266 15 E C -0.543 175.864 176.600 -0.321 0.000 0.883 15 E CA -0.673 55.596 56.400 -0.218 0.000 0.761 15 E CB 2.397 32.028 29.700 -0.115 0.000 1.156 15 E HN 0.956 nan 8.360 nan 0.000 0.412 16 G N 0.970 109.373 108.800 -0.662 0.000 2.561 16 G HA2 0.734 4.693 3.960 -0.001 0.000 0.310 16 G HA3 0.734 4.693 3.960 -0.001 0.000 0.310 16 G C -1.767 172.899 174.900 -0.391 0.000 1.292 16 G CA -0.120 44.707 45.100 -0.455 0.000 0.811 16 G HN 0.595 nan 8.290 nan 0.000 0.482 17 A N -1.503 121.406 122.820 0.148 0.000 2.604 17 A HA 0.772 5.092 4.320 -0.001 0.000 0.295 17 A C -1.733 176.079 177.584 0.379 0.000 1.067 17 A CA -0.460 51.779 52.037 0.337 0.000 0.683 17 A CB 1.833 20.916 19.000 0.139 0.000 1.281 17 A HN 1.630 nan 8.150 nan 0.000 0.407 18 V N 2.350 122.445 119.914 0.302 0.000 2.482 18 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 18 V C -0.152 176.065 176.094 0.205 0.000 1.026 18 V CA -0.521 61.850 62.300 0.118 0.000 0.856 18 V CB 1.271 32.857 31.823 -0.395 0.000 1.001 18 V HN 1.022 nan 8.190 nan 0.000 0.424 19 N N 3.771 122.580 118.700 0.181 0.000 2.725 19 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 19 N C 1.127 176.698 175.510 0.101 0.000 1.103 19 N CA 1.925 55.077 53.050 0.171 0.000 0.707 19 N CB -1.159 37.475 38.487 0.246 0.000 1.043 19 N HN 1.588 nan 8.380 nan 0.000 0.553 20 G N -2.055 106.765 108.800 0.034 0.000 2.176 20 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.253 20 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.253 20 G C -0.272 174.502 174.900 -0.211 0.000 0.979 20 G CA 0.487 45.523 45.100 -0.107 0.000 0.641 20 G HN 0.714 nan 8.290 nan 0.000 0.530 21 H N 1.754 120.909 119.070 0.142 0.000 2.581 21 H HA 0.485 5.041 4.556 -0.001 0.000 0.308 21 H C -2.008 173.478 175.328 0.263 0.000 1.040 21 H CA -1.262 54.891 56.048 0.175 0.000 1.231 21 H CB 1.847 31.718 29.762 0.182 0.000 1.396 21 H HN 0.213 nan 8.280 nan 0.000 0.467 22 P HA 0.118 nan 4.420 nan 0.000 0.274 22 P C -0.830 176.691 177.300 0.369 0.000 1.237 22 P CA -0.184 63.057 63.100 0.234 0.000 0.793 22 P CB 1.164 32.918 31.700 0.089 0.000 0.977 23 F N -2.041 118.009 119.950 0.167 0.000 2.779 23 F HA 0.821 5.348 4.527 -0.000 0.000 0.316 23 F C -2.089 173.795 175.800 0.141 0.000 1.164 23 F CA -1.520 56.578 58.000 0.163 0.000 0.924 23 F CB 0.775 39.906 39.000 0.218 0.000 1.348 23 F HN 0.533 nan 8.300 nan 0.000 0.467 24 A N 1.500 124.447 122.820 0.212 0.000 2.517 24 A HA 0.844 5.163 4.320 -0.001 0.000 0.297 24 A C -1.754 175.997 177.584 0.279 0.000 1.050 24 A CA -0.639 51.458 52.037 0.101 0.000 0.694 24 A CB 1.288 20.321 19.000 0.055 0.000 1.277 24 A HN 0.846 nan 8.150 nan 0.000 0.400 25 I N 0.982 121.728 120.570 0.293 0.000 2.769 25 I HA 0.496 4.666 4.170 -0.001 0.000 0.298 25 I C -0.455 175.805 176.117 0.238 0.000 1.128 25 I CA -0.398 61.094 61.300 0.320 0.000 1.031 25 I CB 2.639 40.951 38.000 0.519 0.000 1.235 25 I HN 0.775 nan 8.210 nan 0.000 0.423 26 E N 2.250 122.534 120.200 0.141 0.000 2.392 26 E HA 0.822 5.172 4.350 -0.001 0.000 0.269 26 E C -0.758 175.854 176.600 0.019 0.000 0.924 26 E CA -0.985 55.472 56.400 0.094 0.000 0.784 26 E CB 3.127 32.871 29.700 0.074 0.000 1.292 26 E HN 0.797 nan 8.360 nan 0.000 0.447 27 G N -0.279 108.525 108.800 0.007 0.000 2.576 27 G HA2 0.524 4.484 3.960 -0.001 0.000 0.290 27 G HA3 0.524 4.484 3.960 -0.001 0.000 0.290 27 G C -1.428 173.456 174.900 -0.026 0.000 1.442 27 G CA -0.484 44.594 45.100 -0.038 0.000 0.792 27 G HN 0.472 nan 8.290 nan 0.000 0.491 28 V N -1.955 117.938 119.914 -0.034 0.000 2.925 28 V HA 1.072 5.191 4.120 -0.001 0.000 0.311 28 V C 0.238 176.310 176.094 -0.035 0.000 1.104 28 V CA 0.092 62.373 62.300 -0.033 0.000 0.954 28 V CB 1.378 33.189 31.823 -0.020 0.000 1.022 28 V HN 2.093 nan 8.190 nan 0.000 0.427 29 G N 2.207 110.984 108.800 -0.038 0.000 2.619 29 G HA2 0.836 4.795 3.960 -0.001 0.000 0.305 29 G HA3 0.836 4.795 3.960 -0.001 0.000 0.305 29 G C -1.457 173.430 174.900 -0.022 0.000 1.330 29 G CA -0.278 44.796 45.100 -0.044 0.000 0.789 29 G HN 1.880 nan 8.290 nan 0.000 0.487 30 L N -3.099 118.103 121.223 -0.036 0.000 2.622 30 L HA 1.012 5.351 4.340 -0.001 0.000 0.258 30 L C -0.283 176.609 176.870 0.035 0.000 0.996 30 L CA -0.750 54.115 54.840 0.042 0.000 0.858 30 L CB 1.891 43.975 42.059 0.041 0.000 1.449 30 L HN 1.585 nan 8.230 nan 0.000 0.411 31 G N 0.603 109.549 108.800 0.244 0.000 2.547 31 G HA2 0.389 4.348 3.960 -0.001 0.000 0.291 31 G HA3 0.389 4.348 3.960 -0.001 0.000 0.291 31 G C -2.088 173.094 174.900 0.470 0.000 1.471 31 G CA -0.964 44.339 45.100 0.339 0.000 0.798 31 G HN 0.578 nan 8.290 nan 0.000 0.504 32 K N 1.964 122.565 120.400 0.335 0.000 2.299 32 K HA 0.287 4.606 4.320 -0.001 0.000 0.268 32 K C -1.920 174.780 176.600 0.166 0.000 1.075 32 K CA -1.626 54.802 56.287 0.235 0.000 0.936 32 K CB 2.535 35.146 32.500 0.184 0.000 1.228 32 K HN 0.065 nan 8.250 nan 0.000 0.454 33 P HA -0.171 nan 4.420 nan 0.000 0.217 33 P C 0.307 177.387 177.300 -0.366 0.000 1.148 33 P CA 1.341 64.170 63.100 -0.451 0.000 0.834 33 P CB 0.124 31.428 31.700 -0.660 0.000 0.783 34 F N -1.135 118.820 119.950 0.007 0.000 2.754 34 F HA 0.099 4.626 4.527 -0.001 0.000 0.297 34 F C 1.932 177.778 175.800 0.076 0.000 1.122 34 F CA 0.660 58.687 58.000 0.045 0.000 1.400 34 F CB -0.431 38.588 39.000 0.032 0.000 1.117 34 F HN -0.063 nan 8.300 nan 0.000 0.587 35 E N -0.289 120.047 120.200 0.227 0.000 2.476 35 E HA 0.168 4.518 4.350 -0.001 0.000 0.199 35 E C 1.490 178.209 176.600 0.199 0.000 1.021 35 E CA 0.414 56.924 56.400 0.183 0.000 0.907 35 E CB 0.237 30.019 29.700 0.136 0.000 0.974 35 E HN 0.324 nan 8.360 nan 0.000 0.489 36 G N 2.648 111.568 108.800 0.199 0.000 2.221 36 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.265 36 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.265 36 G C -0.050 175.040 174.900 0.316 0.000 1.041 36 G CA 0.612 45.859 45.100 0.246 0.000 0.807 36 G HN 0.089 nan 8.290 nan 0.000 0.502 37 K N -0.255 120.306 120.400 0.268 0.000 2.328 37 K HA 0.689 5.009 4.320 -0.001 0.000 0.246 37 K C 0.165 176.879 176.600 0.190 0.000 0.955 37 K CA -0.663 55.734 56.287 0.183 0.000 0.817 37 K CB 1.966 34.500 32.500 0.057 0.000 1.208 37 K HN 0.635 nan 8.250 nan 0.000 0.432 38 Q N -0.845 118.968 119.800 0.021 0.000 2.702 38 Q HA 0.524 4.863 4.340 -0.001 0.000 0.289 38 Q C -1.552 174.317 176.000 -0.218 0.000 0.923 38 Q CA -1.039 54.670 55.803 -0.156 0.000 0.787 38 Q CB 1.765 30.189 28.738 -0.523 0.000 1.476 38 Q HN 0.653 nan 8.270 nan 0.000 0.402 39 S N 0.604 116.141 115.700 -0.272 0.000 2.596 39 S HA 0.916 5.386 4.470 -0.001 0.000 0.270 39 S C -0.712 173.804 174.600 -0.140 0.000 1.155 39 S CA -0.617 57.387 58.200 -0.327 0.000 0.827 39 S CB 1.835 64.543 63.200 -0.821 0.000 1.130 39 S HN 1.080 nan 8.310 nan 0.000 0.467 40 M N -0.248 119.337 119.600 -0.025 0.000 2.790 40 M HA 0.682 5.162 4.480 -0.001 0.000 0.272 40 M C -2.592 173.717 176.300 0.015 0.000 1.168 40 M CA -0.637 54.655 55.300 -0.014 0.000 0.829 40 M CB 1.465 34.052 32.600 -0.021 0.000 1.675 40 M HN 0.461 nan 8.290 nan 0.000 0.505 41 D N 1.824 122.214 120.400 -0.017 0.000 2.375 41 D HA 0.770 5.410 4.640 -0.001 0.000 0.247 41 D C -1.312 174.950 176.300 -0.062 0.000 1.061 41 D CA -0.231 53.755 54.000 -0.024 0.000 0.834 41 D CB 2.208 42.999 40.800 -0.015 0.000 1.247 41 D HN 0.553 nan 8.370 nan 0.000 0.489 42 L N 1.646 122.822 121.223 -0.078 0.000 2.362 42 L HA 0.598 4.937 4.340 -0.001 0.000 0.271 42 L C -0.274 176.581 176.870 -0.025 0.000 1.002 42 L CA -0.936 53.843 54.840 -0.102 0.000 0.818 42 L CB 1.650 43.587 42.059 -0.204 0.000 1.298 42 L HN 0.110 nan 8.230 nan 0.000 0.420 43 K N 1.910 122.320 120.400 0.016 0.000 2.507 43 K HA 0.475 4.795 4.320 -0.001 0.000 0.251 43 K C -1.267 175.397 176.600 0.108 0.000 0.943 43 K CA -0.832 55.484 56.287 0.049 0.000 0.794 43 K CB 2.918 35.435 32.500 0.029 0.000 1.188 43 K HN 0.203 nan 8.250 nan 0.000 0.428 44 V N 4.480 124.473 119.914 0.131 0.000 2.479 44 V HA -0.004 4.116 4.120 -0.001 0.000 0.281 44 V C 0.971 177.143 176.094 0.129 0.000 1.031 44 V CA 0.282 62.685 62.300 0.170 0.000 1.038 44 V CB 0.626 32.541 31.823 0.153 0.000 0.981 44 V HN 0.698 nan 8.190 nan 0.000 0.478 45 K N 3.025 123.513 120.400 0.146 0.000 2.287 45 K HA 0.287 4.606 4.320 -0.001 0.000 0.199 45 K C 0.423 177.088 176.600 0.108 0.000 1.061 45 K CA 0.570 56.922 56.287 0.108 0.000 0.976 45 K CB 0.639 33.197 32.500 0.097 0.000 0.898 45 K HN 0.718 nan 8.250 nan 0.000 0.492 46 E N -0.676 119.611 120.200 0.145 0.000 2.340 46 E HA 0.438 4.788 4.350 -0.001 0.000 0.273 46 E C -0.582 176.135 176.600 0.195 0.000 0.891 46 E CA -0.620 55.864 56.400 0.140 0.000 0.757 46 E CB 2.070 31.839 29.700 0.115 0.000 1.231 46 E HN 0.212 nan 8.360 nan 0.000 0.439 47 G N 1.378 110.275 108.800 0.162 0.000 2.298 47 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.287 47 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.287 47 G C 0.097 175.072 174.900 0.124 0.000 1.075 47 G CA 0.085 45.293 45.100 0.180 0.000 0.960 47 G HN 0.677 nan 8.290 nan 0.000 0.502 48 G N 0.058 108.906 108.800 0.080 0.000 2.453 48 G HA2 0.849 4.809 3.960 -0.001 0.000 0.323 48 G HA3 0.849 4.809 3.960 -0.001 0.000 0.323 48 G C -1.356 173.553 174.900 0.014 0.000 1.198 48 G CA -0.743 44.378 45.100 0.035 0.000 0.959 48 G HN 0.432 nan 8.290 nan 0.000 0.482 49 P HA 0.279 nan 4.420 nan 0.000 0.275 49 P C -0.035 177.199 177.300 -0.111 0.000 1.227 49 P CA -0.447 62.628 63.100 -0.042 0.000 0.781 49 P CB 1.368 33.047 31.700 -0.035 0.000 0.906 50 L N 4.506 125.606 121.223 -0.205 0.000 2.540 50 L HA 0.006 4.346 4.340 -0.001 0.000 0.276 50 L C -1.258 175.347 176.870 -0.442 0.000 1.212 50 L CA -1.090 53.467 54.840 -0.471 0.000 0.893 50 L CB -0.087 41.461 42.059 -0.853 0.000 1.138 50 L HN 0.323 nan 8.230 nan 0.000 0.491 51 P HA 0.059 nan 4.420 nan 0.000 0.255 51 P C -0.675 176.538 177.300 -0.144 0.000 1.248 51 P CA 0.347 63.338 63.100 -0.182 0.000 0.807 51 P CB 0.100 31.750 31.700 -0.084 0.000 1.150 52 F N -2.509 117.303 119.950 -0.229 0.000 2.620 52 F HA 0.827 5.353 4.527 -0.001 0.000 0.320 52 F C -0.301 175.296 175.800 -0.338 0.000 1.069 52 F CA -2.710 55.112 58.000 -0.297 0.000 0.953 52 F CB 0.453 39.250 39.000 -0.338 0.000 1.322 52 F HN -0.306 nan 8.300 nan 0.000 0.479 53 A N 1.727 124.479 122.820 -0.114 0.000 2.537 53 A HA 0.039 4.359 4.320 -0.001 0.000 0.260 53 A C 0.460 177.977 177.584 -0.112 0.000 1.082 53 A CA -0.076 51.837 52.037 -0.208 0.000 0.765 53 A CB -1.048 17.825 19.000 -0.213 0.000 1.019 53 A HN 0.983 nan 8.150 nan 0.000 0.507 54 Y N 1.897 121.939 120.300 -0.429 0.000 2.315 54 Y HA -0.234 4.315 4.550 -0.001 0.000 0.288 54 Y C 1.662 177.555 175.900 -0.012 0.000 1.154 54 Y CA 2.396 60.330 58.100 -0.278 0.000 1.229 54 Y CB 0.165 38.350 38.460 -0.459 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.540 55 D N 0.404 120.873 120.400 0.115 0.000 2.182 55 D HA -0.220 4.420 4.640 -0.001 0.000 0.201 55 D C 2.112 178.705 176.300 0.490 0.000 0.986 55 D CA 1.811 55.962 54.000 0.251 0.000 0.847 55 D CB -0.478 40.273 40.800 -0.082 0.000 0.942 55 D HN 0.676 nan 8.370 nan 0.000 0.467 56 I N -2.084 118.668 120.570 0.303 0.000 2.756 56 I HA -0.134 4.035 4.170 -0.001 0.000 0.262 56 I C 1.800 178.092 176.117 0.292 0.000 1.225 56 I CA 0.887 62.475 61.300 0.480 0.000 1.472 56 I CB -0.251 37.900 38.000 0.252 0.000 1.094 56 I HN -0.087 nan 8.210 nan 0.000 0.454 57 L N 1.047 122.248 121.223 -0.037 0.000 2.357 57 L HA 0.008 4.348 4.340 -0.001 0.000 0.211 57 L C 2.865 179.664 176.870 -0.118 0.000 1.075 57 L CA 1.049 55.649 54.840 -0.400 0.000 0.830 57 L CB -0.871 40.763 42.059 -0.708 0.000 0.996 57 L HN 0.361 nan 8.230 nan 0.000 0.467 58 T N -2.250 112.466 114.554 0.270 0.000 2.653 58 T HA -0.288 4.062 4.350 -0.001 0.000 0.268 58 T C 1.825 176.707 174.700 0.303 0.000 1.035 58 T CA 2.195 64.570 62.100 0.459 0.000 1.154 58 T CB -1.175 68.022 68.868 0.550 0.000 0.862 58 T HN 0.460 nan 8.240 nan 0.000 0.441 59 T N -0.667 113.991 114.554 0.173 0.000 3.113 59 T HA 0.126 4.476 4.350 -0.001 0.000 0.263 59 T C 1.806 176.552 174.700 0.076 0.000 1.143 59 T CA 0.638 62.772 62.100 0.055 0.000 1.090 59 T CB -0.551 68.292 68.868 -0.041 0.000 0.922 59 T HN 0.341 nan 8.240 nan 0.000 0.521 60 V N -0.310 119.662 119.914 0.096 0.000 2.725 60 V HA 0.255 4.375 4.120 -0.001 0.000 0.247 60 V C 1.141 177.342 176.094 0.178 0.000 1.058 60 V CA 0.243 62.651 62.300 0.181 0.000 1.080 60 V CB -0.632 31.243 31.823 0.088 0.000 0.713 60 V HN 0.334 nan 8.190 nan 0.000 0.465 66 R N 2.148 122.513 120.500 -0.225 0.000 2.343 66 R HA 0.169 4.509 4.340 -0.001 0.000 0.202 66 R C 1.323 177.319 176.300 -0.507 0.000 1.023 66 R CA 0.417 56.126 56.100 -0.652 0.000 1.084 66 R CB -0.492 28.716 30.300 -1.820 0.000 0.956 66 R HN 0.432 nan 8.270 nan 0.000 0.478 67 V N -0.331 119.477 119.914 -0.176 0.000 2.719 67 V HA 0.024 4.144 4.120 -0.001 0.000 0.252 67 V C 0.122 176.040 176.094 -0.294 0.000 1.065 67 V CA 0.960 63.144 62.300 -0.194 0.000 1.086 67 V CB -0.200 31.467 31.823 -0.260 0.000 0.700 67 V HN 0.172 nan 8.190 nan 0.000 0.467 68 F N 1.835 121.716 119.950 -0.114 0.000 2.640 68 F HA 0.631 5.157 4.527 -0.001 0.000 0.354 68 F C 0.411 176.211 175.800 -0.001 0.000 1.213 68 F CA 0.468 58.441 58.000 -0.045 0.000 1.314 68 F CB -0.244 38.755 39.000 -0.001 0.000 1.679 68 F HN 0.160 nan 8.300 nan 0.000 0.622 69 A N 1.556 124.436 122.820 0.100 0.000 2.437 69 A HA 0.402 4.722 4.320 -0.001 0.000 0.293 69 A C -0.568 177.112 177.584 0.160 0.000 1.038 69 A CA -1.034 51.074 52.037 0.119 0.000 0.708 69 A CB 0.939 20.009 19.000 0.115 0.000 1.251 69 A HN 0.289 nan 8.150 nan 0.000 0.409 70 K N 2.598 123.062 120.400 0.106 0.000 2.351 70 K HA 0.221 4.540 4.320 -0.001 0.000 0.287 70 K C -1.459 175.188 176.600 0.078 0.000 1.068 70 K CA 0.345 56.707 56.287 0.125 0.000 0.998 70 K CB -0.063 32.515 32.500 0.130 0.000 0.968 70 K HN 0.602 nan 8.250 nan 0.000 0.464 71 Y N 5.272 125.593 120.300 0.036 0.000 2.341 71 Y HA 0.245 4.795 4.550 -0.000 0.000 0.340 71 Y C -1.798 174.132 175.900 0.050 0.000 0.997 71 Y CA -2.151 55.968 58.100 0.031 0.000 1.149 71 Y CB 1.043 39.505 38.460 0.004 0.000 1.171 71 Y HN 0.635 nan 8.280 nan 0.000 0.494 72 P HA -0.053 nan 4.420 nan 0.000 0.269 72 P C 0.652 178.025 177.300 0.122 0.000 1.217 72 P CA -0.084 63.078 63.100 0.102 0.000 0.783 72 P CB 0.794 32.535 31.700 0.067 0.000 0.898 73 E N 2.109 122.367 120.200 0.097 0.000 2.153 73 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 73 E C 0.709 177.349 176.600 0.067 0.000 0.988 73 E CA 1.478 57.928 56.400 0.083 0.000 0.811 73 E CB -1.098 28.641 29.700 0.066 0.000 0.746 73 E HN 0.522 nan 8.360 nan 0.000 0.466 74 N N 1.297 120.035 118.700 0.062 0.000 2.362 74 N HA 0.030 4.770 4.740 -0.001 0.000 0.204 74 N C 0.006 175.543 175.510 0.045 0.000 1.166 74 N CA 0.011 53.091 53.050 0.050 0.000 0.831 74 N CB -0.010 38.507 38.487 0.050 0.000 1.008 74 N HN 0.202 nan 8.380 nan 0.000 0.472 75 I N 1.006 121.609 120.570 0.055 0.000 2.439 75 I HA 0.192 4.361 4.170 -0.001 0.000 0.285 75 I C -0.306 175.838 176.117 0.045 0.000 1.021 75 I CA -1.147 60.170 61.300 0.028 0.000 1.091 75 I CB 2.557 40.562 38.000 0.009 0.000 1.242 75 I HN -0.285 nan 8.210 nan 0.000 0.439 76 V N 5.039 124.933 119.914 -0.034 0.000 2.509 76 V HA -0.103 4.017 4.120 -0.001 0.000 0.297 76 V C 0.509 176.500 176.094 -0.171 0.000 1.014 76 V CA 0.561 62.819 62.300 -0.070 0.000 1.127 76 V CB 0.254 32.039 31.823 -0.062 0.000 0.925 76 V HN 0.672 nan 8.190 nan 0.000 0.480 77 D N 4.113 124.357 120.400 -0.261 0.000 2.468 77 D HA 0.067 4.707 4.640 -0.001 0.000 0.218 77 D C 0.595 176.630 176.300 -0.442 0.000 1.155 77 D CA -0.331 53.309 54.000 -0.601 0.000 0.924 77 D CB 0.523 41.032 40.800 -0.485 0.000 1.029 77 D HN 0.603 nan 8.370 nan 0.000 0.515 78 Y N 4.135 124.036 120.300 -0.665 0.000 2.165 78 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 78 Y C 1.126 176.555 175.900 -0.784 0.000 1.155 78 Y CA 1.774 59.440 58.100 -0.724 0.000 1.164 78 Y CB -0.109 37.776 38.460 -0.957 0.000 0.978 78 Y HN 0.314 nan 8.280 nan 0.000 0.513 79 F N 0.352 120.070 119.950 -0.387 0.000 2.039 79 F HA -0.116 4.410 4.527 -0.001 0.000 0.294 79 F C 2.336 178.012 175.800 -0.207 0.000 1.130 79 F CA 1.702 59.419 58.000 -0.471 0.000 1.189 79 F CB -0.974 37.746 39.000 -0.467 0.000 0.983 79 F HN -0.225 nan 8.300 nan 0.000 0.471 80 K N 0.164 120.554 120.400 -0.017 0.000 2.218 80 K HA -0.239 4.081 4.320 -0.001 0.000 0.205 80 K C 1.955 178.592 176.600 0.062 0.000 1.046 80 K CA 1.607 57.907 56.287 0.021 0.000 0.933 80 K CB -0.395 32.024 32.500 -0.135 0.000 0.728 80 K HN 0.479 nan 8.250 nan 0.000 0.454 81 Q N 0.044 119.789 119.800 -0.091 0.000 2.172 81 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 81 Q C 2.239 178.163 176.000 -0.127 0.000 0.964 81 Q CA 1.444 57.178 55.803 -0.115 0.000 0.855 81 Q CB 0.034 28.646 28.738 -0.211 0.000 0.918 81 Q HN 0.372 nan 8.270 nan 0.000 0.444 82 S N 0.098 115.661 115.700 -0.228 0.000 2.400 82 S HA -0.128 4.342 4.470 -0.001 0.000 0.232 82 S C 0.616 175.081 174.600 -0.225 0.000 1.025 82 S CA 0.461 58.478 58.200 -0.305 0.000 0.993 82 S CB -0.406 62.538 63.200 -0.426 0.000 0.808 82 S HN 0.112 nan 8.310 nan 0.000 0.478 83 F N 2.948 122.913 119.950 0.025 0.000 2.403 83 F HA 0.354 4.880 4.527 -0.000 0.000 0.320 83 F C -0.681 175.134 175.800 0.025 0.000 1.176 83 F CA -2.038 56.004 58.000 0.071 0.000 1.206 83 F CB 0.068 39.144 39.000 0.126 0.000 1.235 83 F HN -0.071 nan 8.300 nan 0.000 0.565 84 P HA -0.146 nan 4.420 nan 0.000 0.222 84 P C 0.693 178.098 177.300 0.176 0.000 1.147 84 P CA 1.381 64.646 63.100 0.274 0.000 0.790 84 P CB 0.187 31.975 31.700 0.147 0.000 0.780 85 E N 0.456 120.674 120.200 0.029 0.000 2.070 85 E HA 0.037 4.387 4.350 -0.001 0.000 0.197 85 E C 1.531 178.037 176.600 -0.157 0.000 1.004 85 E CA 1.583 57.956 56.400 -0.045 0.000 0.805 85 E CB -1.054 28.606 29.700 -0.068 0.000 0.744 85 E HN 0.429 nan 8.360 nan 0.000 0.451 86 G N -0.892 107.620 108.800 -0.480 0.000 2.582 86 G HA2 0.020 3.980 3.960 -0.001 0.000 0.222 86 G HA3 0.020 3.980 3.960 -0.001 0.000 0.222 86 G C -0.930 173.773 174.900 -0.329 0.000 1.311 86 G CA -0.424 44.142 45.100 -0.890 0.000 0.915 86 G HN 0.456 nan 8.290 nan 0.000 0.528 87 Y N -2.047 118.052 120.300 -0.334 0.000 2.725 87 Y HA 0.871 5.420 4.550 -0.001 0.000 0.333 87 Y C -0.094 175.844 175.900 0.063 0.000 1.242 87 Y CA -0.543 57.511 58.100 -0.076 0.000 1.059 87 Y CB 0.889 39.361 38.460 0.020 0.000 1.306 87 Y HN 1.985 nan 8.280 nan 0.000 0.454 88 S N 0.810 116.515 115.700 0.009 0.000 2.627 88 S HA 0.860 5.330 4.470 -0.001 0.000 0.283 88 S C -1.607 173.103 174.600 0.184 0.000 1.127 88 S CA -0.584 57.540 58.200 -0.127 0.000 0.863 88 S CB 2.277 65.417 63.200 -0.100 0.000 1.121 88 S HN 1.516 nan 8.310 nan 0.000 0.479 89 W N 0.081 121.371 121.300 -0.017 0.000 3.167 89 W HA 0.754 5.414 4.660 -0.000 0.000 0.324 89 W C -1.686 174.774 176.519 -0.099 0.000 1.230 89 W CA -0.753 56.596 57.345 0.005 0.000 1.184 89 W CB 0.774 30.299 29.460 0.108 0.000 1.414 89 W HN 0.743 nan 8.180 nan 0.000 0.551 90 E N 1.950 122.321 120.200 0.285 0.000 2.256 90 E HA 0.650 5.000 4.350 -0.001 0.000 0.267 90 E C -1.082 175.636 176.600 0.197 0.000 0.892 90 E CA -1.080 55.405 56.400 0.141 0.000 0.775 90 E CB 3.402 33.101 29.700 -0.001 0.000 1.207 90 E HN 0.388 nan 8.360 nan 0.000 0.420 91 R N 1.107 121.691 120.500 0.139 0.000 2.604 91 R HA 0.465 4.805 4.340 -0.001 0.000 0.270 91 R C -1.743 174.485 176.300 -0.120 0.000 1.052 91 R CA -0.468 55.618 56.100 -0.024 0.000 0.902 91 R CB 2.102 32.368 30.300 -0.057 0.000 1.233 91 R HN 0.501 nan 8.270 nan 0.000 0.455 92 S N 3.768 119.362 115.700 -0.175 0.000 2.502 92 S HA 0.582 5.052 4.470 -0.001 0.000 0.304 92 S C -0.908 173.548 174.600 -0.240 0.000 1.097 92 S CA -0.700 57.391 58.200 -0.181 0.000 1.045 92 S CB 0.980 64.105 63.200 -0.125 0.000 1.019 92 S HN 0.552 nan 8.310 nan 0.000 0.481 93 M N 4.749 124.192 119.600 -0.260 0.000 2.078 93 M HA 0.343 4.823 4.480 -0.001 0.000 0.320 93 M C -0.259 175.955 176.300 -0.145 0.000 0.969 93 M CA -0.180 54.941 55.300 -0.297 0.000 0.929 93 M CB 1.331 33.653 32.600 -0.464 0.000 1.504 93 M HN 0.633 nan 8.290 nan 0.000 0.419 94 N N 2.961 121.586 118.700 -0.125 0.000 2.527 94 N HA 0.281 5.020 4.740 -0.001 0.000 0.236 94 N C -1.572 173.872 175.510 -0.110 0.000 0.999 94 N CA -0.407 52.600 53.050 -0.071 0.000 0.935 94 N CB 0.778 39.237 38.487 -0.047 0.000 1.132 94 N HN 0.472 nan 8.380 nan 0.000 0.511 95 Y N 1.438 121.745 120.300 0.011 0.000 2.346 95 Y HA 0.022 4.571 4.550 -0.001 0.000 0.330 95 Y C 1.815 177.697 175.900 -0.029 0.000 1.178 95 Y CA -0.297 57.785 58.100 -0.031 0.000 1.331 95 Y CB 0.921 39.443 38.460 0.103 0.000 1.253 95 Y HN 0.590 nan 8.280 nan 0.000 0.529 96 E N 0.011 120.244 120.200 0.055 0.000 2.331 96 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 96 E C 0.345 177.045 176.600 0.167 0.000 1.008 96 E CA 1.528 57.983 56.400 0.092 0.000 0.843 96 E CB -0.156 29.588 29.700 0.074 0.000 0.761 96 E HN 0.768 nan 8.360 nan 0.000 0.507 97 D N -0.564 120.005 120.400 0.282 0.000 2.340 97 D HA 0.112 4.752 4.640 -0.001 0.000 0.217 97 D C 1.296 177.682 176.300 0.143 0.000 1.081 97 D CA 0.423 54.565 54.000 0.237 0.000 0.842 97 D CB 0.604 41.595 40.800 0.319 0.000 0.934 97 D HN 0.342 nan 8.370 nan 0.000 0.511 98 G N -0.526 108.336 108.800 0.103 0.000 2.218 98 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 98 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 98 G C 0.698 175.534 174.900 -0.107 0.000 0.994 98 G CA -0.151 44.955 45.100 0.009 0.000 0.637 98 G HN 0.737 nan 8.290 nan 0.000 0.505 99 G N 0.608 109.302 108.800 -0.177 0.000 2.365 99 G HA2 0.496 4.455 3.960 -0.001 0.000 0.249 99 G HA3 0.496 4.455 3.960 -0.001 0.000 0.249 99 G C -0.114 174.518 174.900 -0.446 0.000 1.288 99 G CA 0.159 44.756 45.100 -0.837 0.000 0.887 99 G HN 0.520 nan 8.290 nan 0.000 0.524 100 I N 1.329 121.604 120.570 -0.491 0.000 2.466 100 I HA 0.291 4.460 4.170 -0.001 0.000 0.289 100 I C -0.508 175.502 176.117 -0.179 0.000 1.026 100 I CA -0.871 60.315 61.300 -0.189 0.000 1.078 100 I CB 1.341 39.247 38.000 -0.156 0.000 1.249 100 I HN 0.279 nan 8.210 nan 0.000 0.429 101 C N 5.200 124.456 119.300 -0.074 0.000 2.340 101 C HA 0.445 4.904 4.460 -0.001 0.000 0.323 101 C C 0.398 175.192 174.990 -0.327 0.000 1.260 101 C CA -0.788 58.090 59.018 -0.233 0.000 1.464 101 C CB 0.500 28.166 27.740 -0.124 0.000 2.156 101 C HN 0.717 nan 8.230 nan 0.000 0.476 102 N N 1.367 119.832 118.700 -0.392 0.000 2.400 102 N HA 0.722 5.462 4.740 -0.001 0.000 0.288 102 N C -0.619 174.673 175.510 -0.364 0.000 1.024 102 N CA -0.148 52.724 53.050 -0.297 0.000 0.894 102 N CB 1.523 39.883 38.487 -0.212 0.000 1.173 102 N HN 0.851 nan 8.380 nan 0.000 0.487 103 A N 1.117 123.808 122.820 -0.216 0.000 2.539 103 A HA 0.793 5.113 4.320 -0.001 0.000 0.296 103 A C -0.587 176.885 177.584 -0.187 0.000 1.073 103 A CA -0.634 51.315 52.037 -0.148 0.000 0.700 103 A CB 1.555 20.581 19.000 0.044 0.000 1.296 103 A HN 0.555 nan 8.150 nan 0.000 0.405 104 T N -0.931 113.391 114.554 -0.386 0.000 2.883 104 T HA 0.745 5.095 4.350 -0.001 0.000 0.301 104 T C -1.167 172.993 174.700 -0.899 0.000 1.158 104 T CA -0.784 60.939 62.100 -0.628 0.000 1.007 104 T CB 1.861 70.518 68.868 -0.351 0.000 1.186 104 T HN 0.933 nan 8.240 nan 0.000 0.499 105 N N 0.786 118.766 118.700 -1.199 0.000 2.503 105 N HA 0.271 5.011 4.740 -0.001 0.000 0.287 105 N C -2.321 172.768 175.510 -0.700 0.000 1.096 105 N CA -0.400 52.068 53.050 -0.970 0.000 0.936 105 N CB 2.224 39.951 38.487 -1.267 0.000 1.570 105 N HN 0.825 nan 8.380 nan 0.000 0.504 106 D N 4.281 124.465 120.400 -0.359 0.000 2.329 106 D HA 0.333 4.972 4.640 -0.001 0.000 0.232 106 D C -0.473 175.766 176.300 -0.102 0.000 1.088 106 D CA -0.217 53.649 54.000 -0.224 0.000 0.835 106 D CB 0.798 41.522 40.800 -0.126 0.000 1.078 106 D HN 0.540 nan 8.370 nan 0.000 0.495 107 I N 3.370 123.865 120.570 -0.125 0.000 2.339 107 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 107 I C 0.656 176.910 176.117 0.229 0.000 0.994 107 I CA -0.471 60.916 61.300 0.145 0.000 1.191 107 I CB 1.766 39.837 38.000 0.119 0.000 1.343 107 I HN 0.295 nan 8.210 nan 0.000 0.458 108 T N 3.781 118.544 114.554 0.349 0.000 2.924 108 T HA 0.701 5.050 4.350 -0.001 0.000 0.291 108 T C -0.843 174.114 174.700 0.427 0.000 1.045 108 T CA -0.842 61.444 62.100 0.310 0.000 1.015 108 T CB 2.297 71.265 68.868 0.167 0.000 1.103 108 T HN 0.281 nan 8.240 nan 0.000 0.496 109 L N 1.757 123.198 121.223 0.363 0.000 2.333 109 L HA 0.688 5.027 4.340 -0.001 0.000 0.280 109 L C -1.289 175.624 176.870 0.071 0.000 1.004 109 L CA -0.290 54.665 54.840 0.192 0.000 0.820 109 L CB 1.535 43.731 42.059 0.228 0.000 1.247 109 L HN 0.861 nan 8.230 nan 0.000 0.416 110 D N 4.163 124.560 120.400 -0.006 0.000 2.438 110 D HA 0.566 5.206 4.640 -0.001 0.000 0.257 110 D C 0.697 176.968 176.300 -0.048 0.000 1.148 110 D CA 0.801 54.796 54.000 -0.008 0.000 0.902 110 D CB 0.777 41.581 40.800 0.006 0.000 1.062 110 D HN 0.861 nan 8.370 nan 0.000 0.518 111 G N 4.253 113.023 108.800 -0.050 0.000 2.950 111 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.299 111 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.299 111 G C 0.490 175.322 174.900 -0.113 0.000 1.310 111 G CA 0.391 45.455 45.100 -0.060 0.000 0.994 111 G HN 0.515 nan 8.290 nan 0.000 0.575 112 D N 0.209 120.539 120.400 -0.117 0.000 2.513 112 D HA 0.324 4.963 4.640 -0.001 0.000 0.222 112 D C -0.174 176.015 176.300 -0.186 0.000 1.210 112 D CA 0.470 54.378 54.000 -0.154 0.000 0.825 112 D CB 0.719 41.475 40.800 -0.072 0.000 1.037 112 D HN 0.488 nan 8.370 nan 0.000 0.506 113 C N 1.570 120.760 119.300 -0.184 0.000 2.340 113 C HA 0.442 4.902 4.460 -0.001 0.000 0.323 113 C C -0.369 174.529 174.990 -0.152 0.000 1.260 113 C CA -0.650 58.292 59.018 -0.127 0.000 1.464 113 C CB -0.991 26.718 27.740 -0.051 0.000 2.156 113 C HN 0.109 nan 8.230 nan 0.000 0.476 114 Y N 5.962 126.263 120.300 0.002 0.000 2.359 114 Y HA 0.489 5.039 4.550 -0.001 0.000 0.330 114 Y C 0.828 176.646 175.900 -0.136 0.000 1.143 114 Y CA -0.250 57.870 58.100 0.033 0.000 1.318 114 Y CB 0.477 39.032 38.460 0.158 0.000 1.234 114 Y HN 0.408 nan 8.280 nan 0.000 0.522 115 I N 4.608 125.275 120.570 0.162 0.000 2.378 115 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 115 I C -0.982 175.296 176.117 0.269 0.000 0.992 115 I CA -1.464 59.884 61.300 0.080 0.000 1.154 115 I CB 0.608 38.669 38.000 0.102 0.000 1.315 115 I HN 0.433 nan 8.210 nan 0.000 0.448 116 Y N 3.491 123.879 120.300 0.147 0.000 2.335 116 Y HA 0.403 4.952 4.550 -0.001 0.000 0.338 116 Y C 0.588 176.522 175.900 0.056 0.000 0.977 116 Y CA -1.583 56.578 58.100 0.102 0.000 1.114 116 Y CB 1.189 39.733 38.460 0.140 0.000 1.182 116 Y HN 0.517 nan 8.280 nan 0.000 0.463 117 E N 4.546 124.839 120.200 0.154 0.000 2.073 117 E HA 0.513 4.863 4.350 -0.001 0.000 0.269 117 E C -1.371 175.215 176.600 -0.022 0.000 0.917 117 E CA -0.218 56.215 56.400 0.055 0.000 0.757 117 E CB 0.468 30.174 29.700 0.010 0.000 1.111 117 E HN 0.658 nan 8.360 nan 0.000 0.410 118 I N 3.649 124.223 120.570 0.008 0.000 2.474 118 I HA 0.422 4.591 4.170 -0.001 0.000 0.294 118 I C -0.242 175.843 176.117 -0.054 0.000 1.005 118 I CA -0.980 60.284 61.300 -0.060 0.000 1.113 118 I CB 1.798 39.804 38.000 0.010 0.000 1.289 118 I HN 0.335 nan 8.210 nan 0.000 0.436 119 R N 5.658 126.099 120.500 -0.098 0.000 2.494 119 R HA 0.585 4.925 4.340 -0.001 0.000 0.305 119 R C -1.999 174.300 176.300 -0.001 0.000 0.959 119 R CA -0.500 55.559 56.100 -0.068 0.000 0.864 119 R CB 1.164 31.401 30.300 -0.105 0.000 1.159 119 R HN 0.492 nan 8.270 nan 0.000 0.446 120 F N 2.712 122.588 119.950 -0.124 0.000 2.562 120 F HA 0.441 4.968 4.527 -0.001 0.000 0.319 120 F C -1.482 174.304 175.800 -0.023 0.000 1.154 120 F CA -0.526 57.442 58.000 -0.054 0.000 0.931 120 F CB 1.969 40.987 39.000 0.029 0.000 1.198 120 F HN 0.653 nan 8.300 nan 0.000 0.444 121 D N 4.022 124.173 120.400 -0.415 0.000 2.575 121 D HA 0.504 5.144 4.640 -0.001 0.000 0.250 121 D C -0.480 175.632 176.300 -0.313 0.000 1.279 121 D CA -0.344 53.531 54.000 -0.209 0.000 0.925 121 D CB 1.938 42.656 40.800 -0.138 0.000 1.261 121 D HN 0.726 nan 8.370 nan 0.000 0.567 122 G N 0.748 109.484 108.800 -0.106 0.000 2.415 122 G HA2 0.655 4.615 3.960 -0.001 0.000 0.327 122 G HA3 0.655 4.615 3.960 -0.001 0.000 0.327 122 G C -0.386 174.526 174.900 0.019 0.000 1.182 122 G CA -0.747 44.347 45.100 -0.008 0.000 0.924 122 G HN 0.465 nan 8.290 nan 0.000 0.470 123 V N -0.431 119.402 119.914 -0.134 0.000 3.130 123 V HA 0.657 4.776 4.120 -0.001 0.000 0.310 123 V C 0.365 176.306 176.094 -0.257 0.000 1.158 123 V CA -1.143 61.087 62.300 -0.115 0.000 1.029 123 V CB 1.345 33.113 31.823 -0.092 0.000 1.057 123 V HN 0.977 nan 8.190 nan 0.000 0.436 124 N N -0.487 118.138 118.700 -0.125 0.000 2.747 124 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 124 N C -1.023 174.405 175.510 -0.136 0.000 1.107 124 N CA 0.588 53.569 53.050 -0.115 0.000 0.707 124 N CB -1.060 37.345 38.487 -0.137 0.000 1.054 124 N HN 0.628 nan 8.380 nan 0.000 0.555 125 F N 1.166 121.119 119.950 0.004 0.000 2.445 125 F HA 0.293 4.819 4.527 -0.001 0.000 0.359 125 F C -1.580 174.220 175.800 0.000 0.000 1.101 125 F CA -1.950 56.046 58.000 -0.007 0.000 1.177 125 F CB 0.429 39.401 39.000 -0.047 0.000 1.110 125 F HN -0.139 nan 8.300 nan 0.000 0.522 126 P HA 0.044 nan 4.420 nan 0.000 0.265 126 P C 0.126 177.474 177.300 0.080 0.000 1.193 126 P CA 0.182 63.344 63.100 0.104 0.000 0.765 126 P CB 0.909 32.657 31.700 0.080 0.000 0.823 127 A N 3.994 126.848 122.820 0.057 0.000 1.940 127 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 127 A C 1.518 179.105 177.584 0.005 0.000 1.176 127 A CA 2.061 54.118 52.037 0.034 0.000 0.631 127 A CB -1.114 17.904 19.000 0.031 0.000 0.814 127 A HN 0.710 nan 8.150 nan 0.000 0.446 128 N N 0.041 118.742 118.700 0.002 0.000 2.314 128 N HA 0.217 4.957 4.740 -0.001 0.000 0.200 128 N C 0.627 176.112 175.510 -0.041 0.000 1.135 128 N CA 0.529 53.568 53.050 -0.020 0.000 0.835 128 N CB -0.714 37.766 38.487 -0.011 0.000 0.989 128 N HN 0.288 nan 8.380 nan 0.000 0.478 129 G N 1.004 109.780 108.800 -0.040 0.000 2.599 129 G HA2 0.253 4.212 3.960 -0.001 0.000 0.264 129 G HA3 0.253 4.212 3.960 -0.001 0.000 0.264 129 G C -1.318 173.470 174.900 -0.187 0.000 1.200 129 G CA -1.174 43.870 45.100 -0.094 0.000 0.896 129 G HN 0.030 nan 8.290 nan 0.000 0.536 130 P HA -0.089 nan 4.420 nan 0.000 0.220 130 P C 1.838 178.928 177.300 -0.348 0.000 1.148 130 P CA 0.614 63.492 63.100 -0.370 0.000 0.803 130 P CB 0.207 31.570 31.700 -0.562 0.000 0.782 131 V N 0.169 119.846 119.914 -0.396 0.000 2.283 131 V HA -0.184 3.936 4.120 -0.001 0.000 0.243 131 V C 2.696 178.618 176.094 -0.287 0.000 1.039 131 V CA 1.730 63.782 62.300 -0.415 0.000 1.016 131 V CB -1.099 30.250 31.823 -0.791 0.000 0.650 131 V HN 0.011 nan 8.190 nan 0.000 0.449 132 M N -0.421 119.050 119.600 -0.215 0.000 2.296 132 M HA -0.079 4.400 4.480 -0.001 0.000 0.265 132 M C 1.904 178.141 176.300 -0.106 0.000 1.064 132 M CA 1.340 56.575 55.300 -0.109 0.000 1.109 132 M CB -1.071 31.504 32.600 -0.040 0.000 1.396 132 M HN 0.430 nan 8.290 nan 0.000 0.430 133 Q N 0.211 119.935 119.800 -0.127 0.000 2.320 133 Q HA 0.095 4.435 4.340 -0.001 0.000 0.201 133 Q C -0.304 175.617 176.000 -0.131 0.000 0.910 133 Q CA -0.191 55.545 55.803 -0.112 0.000 0.946 133 Q CB 0.253 28.931 28.738 -0.101 0.000 1.062 133 Q HN 0.369 nan 8.270 nan 0.000 0.503 134 K N 1.066 121.366 120.400 -0.167 0.000 3.730 134 K HA -0.223 4.096 4.320 -0.001 0.000 0.276 134 K C -0.074 176.432 176.600 -0.157 0.000 0.904 134 K CA 0.415 56.588 56.287 -0.189 0.000 0.741 134 K CB -0.702 31.681 32.500 -0.195 0.000 1.542 134 K HN 0.285 nan 8.250 nan 0.000 0.446 135 R N 0.294 120.693 120.500 -0.169 0.000 2.586 135 R HA 0.018 4.358 4.340 -0.001 0.000 0.336 135 R C 0.455 176.666 176.300 -0.148 0.000 1.060 135 R CA 0.277 56.292 56.100 -0.142 0.000 1.079 135 R CB 0.688 30.904 30.300 -0.141 0.000 1.317 135 R HN 0.409 nan 8.270 nan 0.000 0.568 136 T N -3.370 111.085 114.554 -0.164 0.000 2.907 136 T HA 0.309 4.659 4.350 -0.001 0.000 0.284 136 T C 1.166 175.798 174.700 -0.114 0.000 1.004 136 T CA -0.770 61.236 62.100 -0.158 0.000 1.063 136 T CB 2.199 70.947 68.868 -0.200 0.000 0.992 136 T HN -0.219 nan 8.240 nan 0.000 0.483 137 V N 1.716 121.571 119.914 -0.098 0.000 2.521 137 V HA 0.334 4.453 4.120 -0.001 0.000 0.239 137 V C 0.704 176.792 176.094 -0.009 0.000 1.053 137 V CA 1.323 63.601 62.300 -0.037 0.000 1.073 137 V CB -0.614 31.191 31.823 -0.031 0.000 0.746 137 V HN 1.181 nan 8.190 nan 0.000 0.476 138 K N -1.970 118.405 120.400 -0.041 0.000 2.809 138 K HA 0.168 4.487 4.320 -0.001 0.000 0.293 138 K C -2.171 174.428 176.600 -0.001 0.000 1.061 138 K CA -0.870 55.428 56.287 0.018 0.000 0.837 138 K CB 0.402 32.990 32.500 0.147 0.000 1.524 138 K HN 0.006 nan 8.250 nan 0.000 0.370 139 W N 1.669 123.075 121.300 0.178 0.000 2.316 139 W HA 0.309 4.968 4.660 -0.001 0.000 0.321 139 W C 0.368 176.963 176.519 0.127 0.000 1.203 139 W CA -0.256 57.181 57.345 0.153 0.000 1.214 139 W CB 0.940 30.486 29.460 0.144 0.000 1.169 139 W HN 0.308 nan 8.180 nan 0.000 0.561 140 E N 2.496 122.909 120.200 0.354 0.000 2.349 140 E HA 0.244 4.593 4.350 -0.001 0.000 0.262 140 E C -1.983 174.641 176.600 0.040 0.000 1.088 140 E CA -1.708 54.788 56.400 0.160 0.000 0.899 140 E CB -0.056 29.718 29.700 0.124 0.000 1.044 140 E HN 0.011 nan 8.360 nan 0.000 0.420 141 P HA 0.016 nan 4.420 nan 0.000 0.271 141 P C -0.596 176.655 177.300 -0.082 0.000 1.233 141 P CA 0.167 63.118 63.100 -0.248 0.000 0.789 141 P CB 0.620 32.078 31.700 -0.403 0.000 0.951 142 S N -1.274 114.409 115.700 -0.028 0.000 2.656 142 S HA 0.694 5.163 4.470 -0.001 0.000 0.273 142 S C -1.222 173.411 174.600 0.056 0.000 1.168 142 S CA -0.653 57.537 58.200 -0.016 0.000 0.817 142 S CB 1.232 64.379 63.200 -0.088 0.000 1.146 142 S HN 0.230 nan 8.310 nan 0.000 0.475 143 T N 1.345 115.931 114.554 0.054 0.000 2.906 143 T HA 0.453 4.803 4.350 -0.001 0.000 0.302 143 T C -0.895 173.876 174.700 0.119 0.000 1.002 143 T CA -0.427 61.741 62.100 0.113 0.000 0.988 143 T CB 1.133 70.060 68.868 0.099 0.000 0.972 143 T HN 0.710 nan 8.240 nan 0.000 0.447 144 E N 2.600 122.896 120.200 0.160 0.000 2.283 144 E HA 0.332 4.682 4.350 -0.001 0.000 0.278 144 E C -0.747 175.867 176.600 0.024 0.000 1.027 144 E CA -0.760 55.686 56.400 0.076 0.000 0.843 144 E CB 0.560 30.328 29.700 0.113 0.000 1.062 144 E HN 0.136 nan 8.360 nan 0.000 0.401 145 K N 3.716 124.099 120.400 -0.029 0.000 2.263 145 K HA 0.328 4.648 4.320 -0.001 0.000 0.272 145 K C -1.206 175.200 176.600 -0.323 0.000 1.033 145 K CA -0.376 55.781 56.287 -0.218 0.000 0.884 145 K CB 0.907 33.385 32.500 -0.037 0.000 1.107 145 K HN 0.337 nan 8.250 nan 0.000 0.460 146 L N 4.918 125.732 121.223 -0.682 0.000 2.317 146 L HA 0.577 4.917 4.340 -0.001 0.000 0.281 146 L C -0.790 175.730 176.870 -0.584 0.000 1.024 146 L CA -0.824 53.670 54.840 -0.577 0.000 0.810 146 L CB 0.552 42.184 42.059 -0.710 0.000 1.240 146 L HN 0.544 nan 8.230 nan 0.000 0.427 147 Y N 0.440 120.492 120.300 -0.414 0.000 2.581 147 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 147 Y C -0.990 174.841 175.900 -0.114 0.000 1.108 147 Y CA -1.656 56.312 58.100 -0.221 0.000 1.033 147 Y CB 0.720 39.150 38.460 -0.049 0.000 1.318 147 Y HN 0.188 nan 8.280 nan 0.000 0.459 148 V N 3.288 123.191 119.914 -0.018 0.000 2.686 148 V HA 0.627 4.746 4.120 -0.001 0.000 0.295 148 V C -0.232 175.863 176.094 0.002 0.000 1.057 148 V CA -0.528 61.717 62.300 -0.092 0.000 1.012 148 V CB 1.401 33.199 31.823 -0.041 0.000 1.006 148 V HN 0.842 nan 8.190 nan 0.000 0.477 149 R N 2.534 122.999 120.500 -0.059 0.000 2.522 149 R HA 0.301 4.641 4.340 -0.001 0.000 0.273 149 R C -1.160 175.131 176.300 -0.016 0.000 1.133 149 R CA -0.466 55.638 56.100 0.007 0.000 0.969 149 R CB 1.089 31.407 30.300 0.030 0.000 1.235 149 R HN 0.786 nan 8.270 nan 0.000 0.433 150 D N 3.590 123.994 120.400 0.007 0.000 2.689 150 D HA -0.189 4.451 4.640 -0.001 0.000 0.237 150 D C 0.773 177.073 176.300 -0.001 0.000 1.148 150 D CA 2.063 56.065 54.000 0.003 0.000 0.656 150 D CB -1.049 39.752 40.800 0.001 0.000 1.050 150 D HN 1.098 nan 8.370 nan 0.000 0.426 151 G N -2.237 106.563 108.800 -0.001 0.000 2.212 151 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.266 151 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.266 151 G C 0.513 175.416 174.900 0.004 0.000 0.978 151 G CA 1.266 46.370 45.100 0.007 0.000 0.632 151 G HN 1.266 nan 8.290 nan 0.000 0.537 152 V N -2.548 117.344 119.914 -0.037 0.000 3.166 152 V HA 0.920 5.040 4.120 -0.001 0.000 0.317 152 V C 0.156 176.115 176.094 -0.226 0.000 1.136 152 V CA -1.498 60.758 62.300 -0.074 0.000 1.035 152 V CB 2.029 33.838 31.823 -0.023 0.000 1.110 152 V HN 0.684 nan 8.190 nan 0.000 0.450 153 L N 2.234 123.235 121.223 -0.370 0.000 2.295 153 L HA 0.648 4.987 4.340 -0.001 0.000 0.285 153 L C -0.105 176.616 176.870 -0.248 0.000 1.035 153 L CA -0.094 54.482 54.840 -0.440 0.000 0.806 153 L CB 0.987 42.540 42.059 -0.843 0.000 1.214 153 L HN 0.725 nan 8.230 nan 0.000 0.426 154 K N 3.406 123.530 120.400 -0.460 0.000 2.156 154 K HA 0.803 5.123 4.320 -0.001 0.000 0.250 154 K C -0.378 175.974 176.600 -0.413 0.000 0.955 154 K CA -0.630 55.315 56.287 -0.569 0.000 0.855 154 K CB 1.915 33.747 32.500 -1.113 0.000 1.101 154 K HN 0.783 nan 8.250 nan 0.000 0.434 155 G N 2.020 110.682 108.800 -0.230 0.000 2.744 155 G HA2 0.397 4.357 3.960 -0.001 0.000 0.286 155 G HA3 0.397 4.357 3.960 -0.001 0.000 0.286 155 G C -1.350 173.529 174.900 -0.034 0.000 1.497 155 G CA -0.471 44.608 45.100 -0.034 0.000 1.070 155 G HN 0.326 nan 8.290 nan 0.000 0.539 156 D N 0.574 121.000 120.400 0.044 0.000 2.362 156 D HA 0.627 5.267 4.640 -0.001 0.000 0.247 156 D C -0.747 175.562 176.300 0.016 0.000 1.050 156 D CA -0.376 53.659 54.000 0.058 0.000 0.839 156 D CB 2.801 43.678 40.800 0.129 0.000 1.283 156 D HN 0.366 nan 8.370 nan 0.000 0.477 157 V N 2.004 121.903 119.914 -0.025 0.000 2.932 157 V HA 0.360 4.479 4.120 -0.001 0.000 0.307 157 V C -1.550 174.428 176.094 -0.194 0.000 1.147 157 V CA -0.770 61.458 62.300 -0.120 0.000 0.951 157 V CB 2.292 33.976 31.823 -0.232 0.000 1.031 157 V HN 0.392 nan 8.190 nan 0.000 0.426 158 N N 6.786 125.393 118.700 -0.154 0.000 2.406 158 N HA 0.449 5.188 4.740 -0.001 0.000 0.251 158 N C -0.556 174.823 175.510 -0.219 0.000 1.069 158 N CA -0.179 52.781 53.050 -0.149 0.000 0.947 158 N CB 1.076 39.517 38.487 -0.077 0.000 1.111 158 N HN 0.589 nan 8.380 nan 0.000 0.497 159 M N 1.149 120.570 119.600 -0.299 0.000 2.598 159 M HA 0.650 5.129 4.480 -0.001 0.000 0.317 159 M C -0.148 176.204 176.300 0.088 0.000 1.201 159 M CA -0.960 54.198 55.300 -0.237 0.000 0.971 159 M CB 1.662 33.821 32.600 -0.735 0.000 1.657 159 M HN 0.396 nan 8.290 nan 0.000 0.470 160 A N 2.693 125.690 122.820 0.295 0.000 2.459 160 A HA 0.766 5.086 4.320 -0.001 0.000 0.296 160 A C -1.485 176.289 177.584 0.315 0.000 1.039 160 A CA -0.655 51.547 52.037 0.274 0.000 0.698 160 A CB 1.331 20.418 19.000 0.145 0.000 1.261 160 A HN 0.808 nan 8.150 nan 0.000 0.405 161 L N 2.614 123.905 121.223 0.114 0.000 2.282 161 L HA 0.447 4.787 4.340 -0.001 0.000 0.288 161 L C 0.821 177.692 176.870 0.002 0.000 1.033 161 L CA -0.546 54.226 54.840 -0.113 0.000 0.807 161 L CB 1.921 43.790 42.059 -0.317 0.000 1.209 161 L HN 0.858 nan 8.230 nan 0.000 0.423 162 S N 4.019 119.666 115.700 -0.089 0.000 2.564 162 S HA 0.526 4.996 4.470 -0.001 0.000 0.278 162 S C -0.300 174.169 174.600 -0.218 0.000 1.333 162 S CA -0.779 57.206 58.200 -0.358 0.000 1.048 162 S CB 0.782 63.830 63.200 -0.253 0.000 0.900 162 S HN 0.421 nan 8.310 nan 0.000 0.505 163 L N 2.092 123.177 121.223 -0.228 0.000 2.334 163 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 163 L C 1.870 178.672 176.870 -0.113 0.000 1.036 163 L CA -0.656 54.099 54.840 -0.141 0.000 0.807 163 L CB 1.027 43.019 42.059 -0.111 0.000 1.231 163 L HN 0.906 nan 8.230 nan 0.000 0.438 164 E N 2.257 122.402 120.200 -0.091 0.000 2.114 164 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 164 E C 1.436 178.004 176.600 -0.054 0.000 1.008 164 E CA 1.674 58.036 56.400 -0.064 0.000 0.810 164 E CB 0.088 29.753 29.700 -0.059 0.000 0.739 164 E HN 0.923 nan 8.360 nan 0.000 0.456 165 G N -0.285 108.480 108.800 -0.058 0.000 3.314 165 G HA2 0.409 4.368 3.960 -0.001 0.000 0.238 165 G HA3 0.409 4.368 3.960 -0.001 0.000 0.238 165 G C 0.244 175.120 174.900 -0.040 0.000 1.184 165 G CA 0.244 45.319 45.100 -0.043 0.000 0.806 165 G HN 0.572 nan 8.290 nan 0.000 0.536 166 G N -1.613 107.151 108.800 -0.059 0.000 2.663 166 G HA2 0.501 4.461 3.960 -0.001 0.000 0.686 166 G HA3 0.501 4.461 3.960 -0.001 0.000 0.686 166 G C 0.463 175.324 174.900 -0.066 0.000 1.246 166 G CA -0.036 45.029 45.100 -0.057 0.000 0.795 166 G HN 2.181 nan 8.290 nan 0.000 0.627 167 G N 0.024 108.787 108.800 -0.062 0.000 2.760 167 G HA2 0.361 4.320 3.960 -0.001 0.000 0.246 167 G HA3 0.361 4.320 3.960 -0.001 0.000 0.246 167 G C -0.459 174.349 174.900 -0.153 0.000 1.359 167 G CA 0.754 45.858 45.100 0.006 0.000 0.861 167 G HN 2.125 nan 8.290 nan 0.000 0.541 168 H N -1.815 117.296 119.070 0.069 0.000 2.797 168 H HA 0.666 5.222 4.556 -0.001 0.000 0.372 168 H C -1.027 174.405 175.328 0.174 0.000 1.168 168 H CA -0.388 55.719 56.048 0.097 0.000 1.163 168 H CB 1.867 31.674 29.762 0.075 0.000 1.778 168 H HN 0.765 nan 8.280 nan 0.000 0.551 169 Y N 1.835 122.222 120.300 0.146 0.000 2.338 169 Y HA 0.400 4.950 4.550 -0.001 0.000 0.328 169 Y C -0.866 175.147 175.900 0.187 0.000 0.965 169 Y CA -0.966 57.215 58.100 0.134 0.000 1.208 169 Y CB 0.541 39.049 38.460 0.080 0.000 1.132 169 Y HN 0.475 nan 8.280 nan 0.000 0.469 170 R N 4.005 124.483 120.500 -0.035 0.000 2.531 170 R HA 0.538 4.877 4.340 -0.001 0.000 0.273 170 R C -1.030 175.136 176.300 -0.224 0.000 1.070 170 R CA -0.324 55.728 56.100 -0.081 0.000 1.112 170 R CB 1.305 31.595 30.300 -0.017 0.000 1.049 170 R HN 0.786 nan 8.270 nan 0.000 0.508 171 C N 1.812 121.024 119.300 -0.147 0.000 2.782 171 C HA 0.372 4.832 4.460 -0.001 0.000 0.328 171 C C -1.562 173.361 174.990 -0.112 0.000 1.145 171 C CA -0.675 58.188 59.018 -0.257 0.000 1.358 171 C CB 1.600 29.057 27.740 -0.472 0.000 1.841 171 C HN 0.707 nan 8.230 nan 0.000 0.477 172 D N 3.890 124.259 120.400 -0.052 0.000 2.256 172 D HA 0.521 5.160 4.640 -0.001 0.000 0.240 172 D C -0.772 175.649 176.300 0.201 0.000 1.062 172 D CA 0.035 54.048 54.000 0.022 0.000 0.832 172 D CB 1.009 41.804 40.800 -0.009 0.000 1.135 172 D HN 0.334 nan 8.370 nan 0.000 0.484 173 F N 1.529 121.373 119.950 -0.176 0.000 2.420 173 F HA 0.395 4.922 4.527 -0.000 0.000 0.342 173 F C 0.809 176.520 175.800 -0.148 0.000 1.113 173 F CA -0.743 57.143 58.000 -0.189 0.000 1.059 173 F CB 1.205 40.057 39.000 -0.245 0.000 1.128 173 F HN -0.092 nan 8.300 nan 0.000 0.475 174 K N 2.554 122.947 120.400 -0.012 0.000 2.604 174 K HA 0.439 4.759 4.320 -0.001 0.000 0.247 174 K C -0.953 175.561 176.600 -0.144 0.000 0.956 174 K CA -0.446 55.810 56.287 -0.053 0.000 0.896 174 K CB 1.915 34.392 32.500 -0.038 0.000 1.131 174 K HN 0.546 nan 8.250 nan 0.000 0.440 175 T N 1.109 115.531 114.554 -0.219 0.000 2.888 175 T HA 0.407 4.757 4.350 -0.001 0.000 0.284 175 T C -0.285 174.136 174.700 -0.465 0.000 1.017 175 T CA -0.497 61.368 62.100 -0.393 0.000 1.022 175 T CB 1.704 70.175 68.868 -0.661 0.000 1.013 175 T HN 0.273 nan 8.240 nan 0.000 0.465 176 T N 2.711 117.017 114.554 -0.413 0.000 2.841 176 T HA 0.499 4.849 4.350 -0.001 0.000 0.285 176 T C -1.303 173.259 174.700 -0.231 0.000 0.991 176 T CA -0.509 61.413 62.100 -0.296 0.000 0.966 176 T CB 0.368 69.162 68.868 -0.124 0.000 0.962 176 T HN 0.399 nan 8.240 nan 0.000 0.438 177 Y N 2.003 122.366 120.300 0.105 0.000 2.341 177 Y HA 0.543 5.093 4.550 -0.001 0.000 0.337 177 Y C 0.610 176.665 175.900 0.258 0.000 1.014 177 Y CA -1.024 57.258 58.100 0.303 0.000 1.111 177 Y CB 1.312 39.954 38.460 0.303 0.000 1.194 177 Y HN 0.346 nan 8.280 nan 0.000 0.462 178 K N 2.464 123.179 120.400 0.525 0.000 2.579 178 K HA 0.695 5.014 4.320 -0.001 0.000 0.250 178 K C -0.784 176.027 176.600 0.352 0.000 0.952 178 K CA -0.725 55.780 56.287 0.362 0.000 0.857 178 K CB 1.777 34.393 32.500 0.194 0.000 1.123 178 K HN 0.754 nan 8.250 nan 0.000 0.433 179 A N 2.928 125.901 122.820 0.255 0.000 2.440 179 A HA 0.108 4.427 4.320 -0.001 0.000 0.251 179 A C 1.030 178.612 177.584 -0.002 0.000 1.089 179 A CA -0.188 51.840 52.037 -0.015 0.000 0.779 179 A CB 0.374 19.120 19.000 -0.423 0.000 1.022 179 A HN 0.662 nan 8.150 nan 0.000 0.492 180 K N 0.723 121.104 120.400 -0.032 0.000 2.020 180 K HA -0.135 4.185 4.320 -0.001 0.000 0.212 180 K C 0.771 177.345 176.600 -0.043 0.000 1.050 180 K CA 1.661 57.927 56.287 -0.035 0.000 0.929 180 K CB -0.324 32.139 32.500 -0.060 0.000 0.714 180 K HN 0.650 nan 8.250 nan 0.000 0.443 181 K N -0.025 120.329 120.400 -0.076 0.000 2.306 181 K HA 0.258 4.578 4.320 -0.001 0.000 0.236 181 K C -0.944 175.603 176.600 -0.088 0.000 1.013 181 K CA -0.756 55.491 56.287 -0.066 0.000 0.857 181 K CB 1.590 34.053 32.500 -0.062 0.000 1.214 181 K HN -0.257 nan 8.250 nan 0.000 0.449 182 V N 2.964 122.841 119.914 -0.062 0.000 2.540 182 V HA 0.205 4.324 4.120 -0.001 0.000 0.297 182 V C 0.129 176.163 176.094 -0.099 0.000 1.024 182 V CA 0.087 62.351 62.300 -0.060 0.000 1.105 182 V CB 0.071 31.874 31.823 -0.032 0.000 0.938 182 V HN 0.547 nan 8.190 nan 0.000 0.482 183 V N 2.412 122.248 119.914 -0.130 0.000 3.160 183 V HA 0.579 4.699 4.120 -0.001 0.000 0.310 183 V C -0.392 175.649 176.094 -0.088 0.000 1.181 183 V CA -1.163 61.033 62.300 -0.174 0.000 1.047 183 V CB 1.821 33.411 31.823 -0.389 0.000 1.068 183 V HN 0.759 nan 8.190 nan 0.000 0.441 184 Q N 1.002 120.755 119.800 -0.078 0.000 2.311 184 Q HA 0.428 4.768 4.340 -0.001 0.000 0.272 184 Q C -1.002 175.017 176.000 0.032 0.000 1.012 184 Q CA -0.225 55.564 55.803 -0.024 0.000 0.891 184 Q CB 0.800 29.517 28.738 -0.034 0.000 1.201 184 Q HN 0.737 nan 8.270 nan 0.000 0.391 185 L N 7.365 128.619 121.223 0.051 0.000 2.305 185 L HA 0.456 4.796 4.340 -0.001 0.000 0.281 185 L C -1.800 175.083 176.870 0.021 0.000 1.085 185 L CA -1.934 52.943 54.840 0.063 0.000 0.813 185 L CB 0.774 42.854 42.059 0.034 0.000 1.157 185 L HN 0.631 nan 8.230 nan 0.000 0.436 186 P HA 0.220 nan 4.420 nan 0.000 0.278 186 P C -1.149 176.184 177.300 0.054 0.000 1.258 186 P CA -0.611 62.490 63.100 0.001 0.000 0.811 186 P CB 1.322 33.000 31.700 -0.037 0.000 1.063 187 D N -0.488 119.958 120.400 0.075 0.000 2.387 187 D HA 0.114 4.754 4.640 -0.001 0.000 0.251 187 D C -0.123 176.306 176.300 0.215 0.000 1.141 187 D CA -0.143 53.932 54.000 0.126 0.000 0.987 187 D CB 0.210 41.075 40.800 0.107 0.000 1.116 187 D HN 0.338 nan 8.370 nan 0.000 0.491 188 Y N 2.086 122.424 120.300 0.063 0.000 2.805 188 Y HA -0.080 4.470 4.550 -0.001 0.000 0.331 188 Y C 0.770 176.632 175.900 -0.062 0.000 1.241 188 Y CA 0.982 59.069 58.100 -0.021 0.000 1.546 188 Y CB -0.068 38.345 38.460 -0.077 0.000 1.248 188 Y HN 0.345 nan 8.280 nan 0.000 0.559 189 H N 3.503 122.234 119.070 -0.566 0.000 2.928 189 H HA 0.501 5.057 4.556 -0.001 0.000 0.285 189 H C -1.887 172.865 175.328 -0.961 0.000 1.438 189 H CA -1.249 54.466 56.048 -0.555 0.000 1.176 189 H CB 0.766 30.421 29.762 -0.179 0.000 1.864 189 H HN 0.461 nan 8.280 nan 0.000 0.567 190 F N -0.891 118.874 119.950 -0.309 0.000 2.640 190 F HA 0.642 5.168 4.527 -0.000 0.000 0.324 190 F C -0.486 174.963 175.800 -0.584 0.000 1.077 190 F CA -1.077 56.618 58.000 -0.508 0.000 0.965 190 F CB 2.247 40.922 39.000 -0.541 0.000 1.351 190 F HN 0.315 nan 8.300 nan 0.000 0.487 191 V N 1.234 121.009 119.914 -0.233 0.000 2.610 191 V HA 0.277 4.397 4.120 -0.001 0.000 0.298 191 V C -1.371 174.560 176.094 -0.271 0.000 1.067 191 V CA -0.881 61.244 62.300 -0.292 0.000 0.894 191 V CB 1.656 33.353 31.823 -0.210 0.000 1.015 191 V HN 0.605 nan 8.190 nan 0.000 0.432 192 D N 2.768 123.030 120.400 -0.230 0.000 2.304 192 D HA 0.483 5.122 4.640 -0.001 0.000 0.250 192 D C -0.383 175.661 176.300 -0.427 0.000 1.107 192 D CA 0.157 54.066 54.000 -0.152 0.000 0.885 192 D CB 1.037 41.814 40.800 -0.037 0.000 1.192 192 D HN 0.611 nan 8.370 nan 0.000 0.436 193 H N -0.038 119.006 119.070 -0.044 0.000 2.622 193 H HA 0.428 4.983 4.556 -0.001 0.000 0.363 193 H C -0.729 174.637 175.328 0.062 0.000 1.151 193 H CA -0.627 55.414 56.048 -0.012 0.000 1.184 193 H CB 1.779 31.515 29.762 -0.043 0.000 1.643 193 H HN 0.406 nan 8.280 nan 0.000 0.531 194 H N 2.214 121.365 119.070 0.134 0.000 3.239 194 H HA 0.308 4.864 4.556 -0.001 0.000 0.320 194 H C -1.322 174.124 175.328 0.196 0.000 1.074 194 H CA -0.490 55.650 56.048 0.154 0.000 1.553 194 H CB 0.898 30.741 29.762 0.135 0.000 1.752 194 H HN 0.502 nan 8.280 nan 0.000 0.513 195 I N 4.243 125.089 120.570 0.460 0.000 2.385 195 I HA 0.316 4.486 4.170 -0.001 0.000 0.294 195 I C -0.890 175.436 176.117 0.348 0.000 0.988 195 I CA -0.138 61.362 61.300 0.334 0.000 1.265 195 I CB 0.958 39.121 38.000 0.272 0.000 1.388 195 I HN 0.675 nan 8.210 nan 0.000 0.480 196 E N 6.962 127.298 120.200 0.228 0.000 2.308 196 E HA 0.395 4.744 4.350 -0.001 0.000 0.275 196 E C -1.205 175.480 176.600 0.141 0.000 0.890 196 E CA -0.672 55.829 56.400 0.169 0.000 0.754 196 E CB 2.668 32.374 29.700 0.011 0.000 1.207 196 E HN 0.503 nan 8.360 nan 0.000 0.426 197 I N 4.055 124.722 120.570 0.161 0.000 2.281 197 I HA 0.052 4.222 4.170 -0.001 0.000 0.293 197 I C 1.237 177.373 176.117 0.032 0.000 1.085 197 I CA -0.287 61.096 61.300 0.138 0.000 1.257 197 I CB 0.362 38.495 38.000 0.221 0.000 1.430 197 I HN 0.333 nan 8.210 nan 0.000 0.489 198 K N 3.524 123.858 120.400 -0.111 0.000 2.057 198 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 198 K C 0.674 177.195 176.600 -0.133 0.000 1.049 198 K CA 0.784 56.946 56.287 -0.207 0.000 0.931 198 K CB -0.104 32.110 32.500 -0.476 0.000 0.714 198 K HN 0.714 nan 8.250 nan 0.000 0.440 199 S N -0.363 115.275 115.700 -0.103 0.000 2.565 199 S HA 0.579 5.049 4.470 -0.001 0.000 0.269 199 S C -1.025 173.488 174.600 -0.145 0.000 1.153 199 S CA -1.023 57.074 58.200 -0.171 0.000 0.835 199 S CB 1.879 64.983 63.200 -0.160 0.000 1.122 199 S HN 0.512 nan 8.310 nan 0.000 0.462 200 H N -1.692 117.218 119.070 -0.267 0.000 2.987 200 H HA 0.703 5.259 4.556 -0.001 0.000 0.316 200 H C -2.000 173.089 175.328 -0.398 0.000 1.380 200 H CA -0.811 54.996 56.048 -0.402 0.000 1.160 200 H CB 0.031 29.370 29.762 -0.706 0.000 1.865 200 H HN 0.629 nan 8.280 nan 0.000 0.521 201 D N -0.160 120.117 120.400 -0.205 0.000 2.385 201 D HA 0.226 4.866 4.640 -0.001 0.000 0.254 201 D C 1.064 177.296 176.300 -0.113 0.000 1.053 201 D CA -1.043 52.857 54.000 -0.166 0.000 0.992 201 D CB 1.287 42.018 40.800 -0.115 0.000 1.145 201 D HN 0.543 nan 8.370 nan 0.000 0.523 202 K N 0.100 120.455 120.400 -0.075 0.000 2.081 202 K HA -0.261 4.059 4.320 -0.001 0.000 0.222 202 K C 0.669 177.289 176.600 0.033 0.000 1.055 202 K CA 2.539 58.813 56.287 -0.022 0.000 0.954 202 K CB -0.645 31.844 32.500 -0.018 0.000 0.732 202 K HN 0.708 nan 8.250 nan 0.000 0.458 203 D N -2.429 117.994 120.400 0.037 0.000 2.388 203 D HA 0.016 4.656 4.640 -0.001 0.000 0.221 203 D C -0.425 175.993 176.300 0.197 0.000 1.133 203 D CA -0.433 53.634 54.000 0.112 0.000 0.831 203 D CB -0.383 40.437 40.800 0.034 0.000 0.962 203 D HN 0.326 nan 8.370 nan 0.000 0.502 204 Y N -0.335 119.892 120.300 -0.122 0.000 4.177 204 Y HA -0.317 4.232 4.550 -0.001 0.000 0.227 204 Y C 1.743 177.528 175.900 -0.191 0.000 1.154 204 Y CA 0.403 58.358 58.100 -0.243 0.000 1.887 204 Y CB -2.708 35.495 38.460 -0.427 0.000 1.594 204 Y HN 0.053 nan 8.280 nan 0.000 0.668 205 S N -0.651 115.049 115.700 -0.001 0.000 2.400 205 S HA -0.109 4.360 4.470 -0.001 0.000 0.232 205 S C 0.870 175.463 174.600 -0.012 0.000 1.025 205 S CA 1.185 59.393 58.200 0.012 0.000 0.993 205 S CB -0.047 63.156 63.200 0.005 0.000 0.808 205 S HN 0.484 nan 8.310 nan 0.000 0.478 206 N N 0.563 119.224 118.700 -0.065 0.000 2.284 206 N HA 0.531 5.271 4.740 -0.001 0.000 0.300 206 N C -1.539 173.892 175.510 -0.132 0.000 1.047 206 N CA -0.128 52.876 53.050 -0.076 0.000 0.821 206 N CB 2.434 40.883 38.487 -0.063 0.000 1.337 206 N HN -0.105 nan 8.380 nan 0.000 0.482 207 V N 2.095 121.935 119.914 -0.123 0.000 2.851 207 V HA 0.343 4.463 4.120 -0.001 0.000 0.307 207 V C -0.330 175.739 176.094 -0.043 0.000 1.129 207 V CA -1.030 61.194 62.300 -0.128 0.000 0.932 207 V CB 2.330 33.984 31.823 -0.281 0.000 1.024 207 V HN 0.633 nan 8.190 nan 0.000 0.426 208 N N 3.584 122.279 118.700 -0.008 0.000 2.444 208 N HA 0.552 5.292 4.740 -0.001 0.000 0.262 208 N C -1.632 173.942 175.510 0.106 0.000 0.974 208 N CA -0.425 52.657 53.050 0.053 0.000 0.933 208 N CB 1.701 40.207 38.487 0.032 0.000 1.137 208 N HN 0.568 nan 8.380 nan 0.000 0.498 209 L N 4.321 125.667 121.223 0.206 0.000 2.346 209 L HA 0.480 4.819 4.340 -0.001 0.000 0.276 209 L C -1.065 176.065 176.870 0.433 0.000 1.006 209 L CA -0.497 54.502 54.840 0.265 0.000 0.817 209 L CB 1.446 43.653 42.059 0.248 0.000 1.272 209 L HN 0.603 nan 8.230 nan 0.000 0.421 210 H N 3.169 122.290 119.070 0.084 0.000 2.747 210 H HA 0.570 5.126 4.556 -0.001 0.000 0.371 210 H C -1.289 174.094 175.328 0.092 0.000 1.161 210 H CA -0.982 55.102 56.048 0.060 0.000 1.167 210 H CB 2.634 32.414 29.762 0.030 0.000 1.732 210 H HN 0.526 nan 8.280 nan 0.000 0.544 211 E N 1.343 121.667 120.200 0.207 0.000 2.321 211 E HA 0.115 4.464 4.350 -0.001 0.000 0.278 211 E C -1.838 174.910 176.600 0.247 0.000 0.902 211 E CA -0.571 55.957 56.400 0.214 0.000 0.758 211 E CB 2.672 32.486 29.700 0.189 0.000 1.213 211 E HN 0.719 nan 8.360 nan 0.000 0.426 212 H N 2.282 121.435 119.070 0.138 0.000 2.646 212 H HA 0.711 5.267 4.556 -0.001 0.000 0.328 212 H C -1.734 173.652 175.328 0.098 0.000 0.998 212 H CA -0.545 55.572 56.048 0.116 0.000 1.225 212 H CB 1.343 31.169 29.762 0.106 0.000 1.457 212 H HN 0.510 nan 8.280 nan 0.000 0.505 213 A N 4.891 127.765 122.820 0.090 0.000 2.449 213 A HA 0.493 4.812 4.320 -0.001 0.000 0.302 213 A C -1.176 176.309 177.584 -0.166 0.000 1.048 213 A CA -0.756 51.161 52.037 -0.201 0.000 0.708 213 A CB 1.930 20.800 19.000 -0.216 0.000 1.274 213 A HN 0.827 nan 8.150 nan 0.000 0.410 214 E N 0.670 120.714 120.200 -0.260 0.000 2.290 214 E HA 0.555 4.905 4.350 -0.001 0.000 0.274 214 E C -0.510 175.979 176.600 -0.185 0.000 0.889 214 E CA -0.794 55.518 56.400 -0.148 0.000 0.760 214 E CB 2.349 32.004 29.700 -0.075 0.000 1.206 214 E HN 0.899 nan 8.360 nan 0.000 0.419 215 A N 2.468 125.105 122.820 -0.306 0.000 2.286 215 A HA 0.694 5.013 4.320 -0.001 0.000 0.286 215 A C -0.661 176.843 177.584 -0.133 0.000 1.097 215 A CA -0.116 51.662 52.037 -0.432 0.000 0.821 215 A CB 0.176 18.504 19.000 -1.120 0.000 1.076 215 A HN 0.814 nan 8.150 nan 0.000 0.490 216 H N -1.914 117.146 119.070 -0.017 0.000 3.060 216 H HA 0.663 5.219 4.556 -0.001 0.000 0.330 216 H C -0.694 174.795 175.328 0.268 0.000 1.305 216 H CA -0.257 55.834 56.048 0.072 0.000 1.209 216 H CB 0.577 30.357 29.762 0.030 0.000 1.913 216 H HN 0.843 nan 8.280 nan 0.000 0.534 217 S N 0.000 115.922 115.700 0.369 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.450 58.200 0.417 0.000 1.107 217 S CB 0.000 63.348 63.200 0.246 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517