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 2iov_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTTV FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMNYEDGGI DATA SEQUENCE CNATNDITLD GDCYIYEIRF DGVNFPANGP VMQKRTVKWE PSTEKLYVRD DATA SEQUENCE GVLKGDVNMA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHF VDHHIEIKSH DATA SEQUENCE DKDYSNVNLH EHAEAHSEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 S N 0.342 116.090 115.700 0.080 0.000 2.502 2 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 2 S C 1.361 175.993 174.600 0.053 0.000 1.009 2 S CA 0.758 58.992 58.200 0.056 0.000 0.908 2 S CB 0.641 63.866 63.200 0.041 0.000 0.801 2 S HN 0.438 nan 8.310 nan 0.000 0.505 3 V N -0.789 119.164 119.914 0.066 0.000 3.578 3 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 3 V C 0.148 176.245 176.094 0.004 0.000 1.376 3 V CA -0.267 62.059 62.300 0.044 0.000 1.083 3 V CB -0.165 31.708 31.823 0.083 0.000 0.911 3 V HN 0.330 nan 8.190 nan 0.000 0.433 4 I N 1.536 122.136 120.570 0.051 0.000 2.436 4 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 4 I C -0.633 175.581 176.117 0.162 0.000 1.010 4 I CA -0.629 60.696 61.300 0.042 0.000 1.098 4 I CB 1.752 39.767 38.000 0.025 0.000 1.266 4 I HN 0.070 nan 8.210 nan 0.000 0.434 5 K N 8.376 128.848 120.400 0.119 0.000 2.208 5 K HA 0.540 4.860 4.320 -0.000 0.000 0.247 5 K C -1.897 174.876 176.600 0.287 0.000 0.953 5 K CA -1.575 54.821 56.287 0.181 0.000 0.837 5 K CB 0.872 33.419 32.500 0.078 0.000 1.131 5 K HN 0.252 nan 8.250 nan 0.000 0.431 6 P HA -0.190 nan 4.420 nan 0.000 0.218 6 P C -0.668 176.779 177.300 0.245 0.000 1.146 6 P CA 1.430 64.744 63.100 0.357 0.000 0.813 6 P CB 0.269 32.092 31.700 0.205 0.000 0.778 7 D N -0.116 120.387 120.400 0.172 0.000 2.492 7 D HA 0.345 4.984 4.640 -0.000 0.000 0.248 7 D C 0.169 176.542 176.300 0.121 0.000 1.101 7 D CA -0.172 53.918 54.000 0.150 0.000 0.840 7 D CB 1.464 42.330 40.800 0.109 0.000 1.209 7 D HN -0.125 nan 8.370 nan 0.000 0.524 8 M N 1.227 120.934 119.600 0.177 0.000 2.690 8 M HA 0.413 4.893 4.480 -0.000 0.000 0.302 8 M C -0.146 176.254 176.300 0.167 0.000 1.234 8 M CA -0.667 54.709 55.300 0.127 0.000 0.853 8 M CB 2.375 35.066 32.600 0.152 0.000 1.748 8 M HN -0.003 nan 8.290 nan 0.000 0.469 9 K N 0.717 121.160 120.400 0.071 0.000 2.185 9 K HA 0.864 5.184 4.320 -0.000 0.000 0.240 9 K C -1.072 175.595 176.600 0.111 0.000 0.983 9 K CA -0.529 55.798 56.287 0.067 0.000 0.873 9 K CB 2.136 34.637 32.500 0.001 0.000 1.118 9 K HN 0.514 nan 8.250 nan 0.000 0.441 10 I N 1.126 121.723 120.570 0.046 0.000 2.582 10 I HA 0.367 4.536 4.170 -0.000 0.000 0.292 10 I C -0.905 175.133 176.117 -0.133 0.000 1.066 10 I CA -0.712 60.557 61.300 -0.051 0.000 1.053 10 I CB 2.125 40.081 38.000 -0.074 0.000 1.241 10 I HN 0.320 nan 8.210 nan 0.000 0.421 11 K N 6.735 127.004 120.400 -0.218 0.000 2.482 11 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 11 K C -1.662 174.822 176.600 -0.194 0.000 0.936 11 K CA -0.662 55.540 56.287 -0.141 0.000 0.791 11 K CB 2.261 34.722 32.500 -0.065 0.000 1.213 11 K HN 0.512 nan 8.250 nan 0.000 0.428 12 L N 0.409 121.587 121.223 -0.074 0.000 2.415 12 L HA 0.709 5.049 4.340 -0.000 0.000 0.256 12 L C -1.708 175.231 176.870 0.115 0.000 1.010 12 L CA -0.888 53.989 54.840 0.061 0.000 0.826 12 L CB 2.094 44.292 42.059 0.232 0.000 1.405 12 L HN 0.742 nan 8.230 nan 0.000 0.410 13 R N 2.505 123.100 120.500 0.158 0.000 2.538 13 R HA 0.651 4.991 4.340 -0.000 0.000 0.292 13 R C -1.504 174.901 176.300 0.175 0.000 1.008 13 R CA -0.624 55.564 56.100 0.148 0.000 0.896 13 R CB 2.234 32.587 30.300 0.089 0.000 1.187 13 R HN 0.965 nan 8.270 nan 0.000 0.440 14 M N 3.836 123.567 119.600 0.218 0.000 2.205 14 M HA 0.370 4.850 4.480 -0.000 0.000 0.344 14 M C -1.202 175.110 176.300 0.020 0.000 1.085 14 M CA -0.235 55.158 55.300 0.156 0.000 1.001 14 M CB 1.497 34.264 32.600 0.279 0.000 1.626 14 M HN 0.628 nan 8.290 nan 0.000 0.442 15 E N 2.929 123.089 120.200 -0.067 0.000 2.195 15 E HA 0.801 5.151 4.350 -0.000 0.000 0.271 15 E C -0.464 175.959 176.600 -0.295 0.000 0.923 15 E CA -0.654 55.640 56.400 -0.177 0.000 0.790 15 E CB 2.310 31.952 29.700 -0.096 0.000 1.155 15 E HN 0.945 nan 8.360 nan 0.000 0.402 16 G N 0.504 108.975 108.800 -0.549 0.000 2.489 16 G HA2 0.663 4.623 3.960 -0.000 0.000 0.305 16 G HA3 0.663 4.623 3.960 -0.000 0.000 0.305 16 G C -1.843 172.789 174.900 -0.447 0.000 1.311 16 G CA -0.126 44.665 45.100 -0.515 0.000 0.813 16 G HN 0.601 nan 8.290 nan 0.000 0.480 17 A N -1.332 121.497 122.820 0.015 0.000 2.589 17 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 17 A C -1.644 176.169 177.584 0.381 0.000 1.062 17 A CA -0.492 51.711 52.037 0.277 0.000 0.686 17 A CB 1.918 20.992 19.000 0.124 0.000 1.282 17 A HN 1.650 nan 8.150 nan 0.000 0.404 18 V N 2.348 122.456 119.914 0.323 0.000 2.577 18 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 18 V C -0.146 176.076 176.094 0.213 0.000 1.042 18 V CA -0.578 61.806 62.300 0.139 0.000 0.872 18 V CB 1.499 33.084 31.823 -0.398 0.000 0.998 18 V HN 1.013 nan 8.190 nan 0.000 0.423 19 N N 3.793 122.614 118.700 0.202 0.000 2.721 19 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 19 N C 1.156 176.720 175.510 0.091 0.000 1.072 19 N CA 1.827 54.985 53.050 0.181 0.000 0.710 19 N CB -1.118 37.520 38.487 0.251 0.000 0.993 19 N HN 1.577 nan 8.380 nan 0.000 0.547 20 G N -2.047 106.774 108.800 0.034 0.000 2.179 20 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 20 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 20 G C -0.235 174.556 174.900 -0.182 0.000 0.977 20 G CA 0.561 45.603 45.100 -0.097 0.000 0.641 20 G HN 0.730 nan 8.290 nan 0.000 0.533 21 H N 1.845 121.001 119.070 0.144 0.000 2.597 21 H HA 0.476 5.032 4.556 -0.000 0.000 0.303 21 H C -2.019 173.466 175.328 0.261 0.000 1.057 21 H CA -1.302 54.851 56.048 0.175 0.000 1.261 21 H CB 1.626 31.494 29.762 0.176 0.000 1.397 21 H HN 0.200 nan 8.280 nan 0.000 0.461 22 P HA 0.120 nan 4.420 nan 0.000 0.274 22 P C -0.846 176.678 177.300 0.373 0.000 1.231 22 P CA -0.224 63.017 63.100 0.235 0.000 0.790 22 P CB 0.979 32.746 31.700 0.111 0.000 0.951 23 F N -1.546 118.497 119.950 0.154 0.000 2.713 23 F HA 0.814 5.341 4.527 0.000 0.000 0.311 23 F C -2.041 173.838 175.800 0.131 0.000 1.141 23 F CA -1.399 56.693 58.000 0.153 0.000 0.939 23 F CB 0.936 40.062 39.000 0.209 0.000 1.325 23 F HN 0.499 nan 8.300 nan 0.000 0.453 24 A N 2.084 125.024 122.820 0.199 0.000 2.486 24 A HA 0.869 5.189 4.320 -0.000 0.000 0.300 24 A C -1.704 176.038 177.584 0.263 0.000 1.048 24 A CA -0.744 51.359 52.037 0.109 0.000 0.696 24 A CB 1.439 20.477 19.000 0.063 0.000 1.278 24 A HN 0.827 nan 8.150 nan 0.000 0.405 25 I N 1.153 121.885 120.570 0.270 0.000 2.582 25 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 25 I C -0.381 175.854 176.117 0.196 0.000 1.066 25 I CA -0.231 61.236 61.300 0.280 0.000 1.053 25 I CB 2.462 40.723 38.000 0.435 0.000 1.241 25 I HN 0.744 nan 8.210 nan 0.000 0.421 26 E N 2.975 123.244 120.200 0.115 0.000 2.207 26 E HA 0.735 5.085 4.350 -0.000 0.000 0.270 26 E C -0.466 176.138 176.600 0.008 0.000 0.927 26 E CA -0.740 55.703 56.400 0.071 0.000 0.799 26 E CB 2.530 32.263 29.700 0.055 0.000 1.172 26 E HN 0.750 nan 8.360 nan 0.000 0.404 27 G N 0.387 109.182 108.800 -0.009 0.000 2.612 27 G HA2 0.591 4.551 3.960 -0.000 0.000 0.298 27 G HA3 0.591 4.551 3.960 -0.000 0.000 0.298 27 G C -1.336 173.538 174.900 -0.044 0.000 1.336 27 G CA -0.411 44.653 45.100 -0.060 0.000 0.953 27 G HN 0.320 nan 8.290 nan 0.000 0.482 28 V N -0.184 119.702 119.914 -0.046 0.000 2.841 28 V HA 0.979 5.099 4.120 -0.000 0.000 0.310 28 V C 0.499 176.571 176.094 -0.037 0.000 1.090 28 V CA 0.159 62.435 62.300 -0.041 0.000 0.930 28 V CB 1.675 33.482 31.823 -0.026 0.000 1.014 28 V HN 1.387 nan 8.190 nan 0.000 0.425 29 G N 2.490 111.269 108.800 -0.035 0.000 2.606 29 G HA2 0.793 4.753 3.960 -0.000 0.000 0.300 29 G HA3 0.793 4.753 3.960 -0.000 0.000 0.300 29 G C -2.099 172.793 174.900 -0.013 0.000 1.360 29 G CA -0.635 44.448 45.100 -0.028 0.000 0.783 29 G HN 0.600 nan 8.290 nan 0.000 0.484 30 L N -0.765 120.446 121.223 -0.021 0.000 2.393 30 L HA 0.885 5.225 4.340 -0.000 0.000 0.260 30 L C 0.246 177.094 176.870 -0.037 0.000 1.002 30 L CA -0.788 54.063 54.840 0.017 0.000 0.818 30 L CB 2.594 44.677 42.059 0.039 0.000 1.369 30 L HN 1.048 nan 8.230 nan 0.000 0.412 31 G N 0.507 109.358 108.800 0.086 0.000 2.646 31 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 31 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 31 G C -1.866 173.276 174.900 0.404 0.000 1.445 31 G CA -0.597 44.572 45.100 0.115 0.000 0.814 31 G HN 0.398 nan 8.290 nan 0.000 0.495 32 K N 1.817 122.462 120.400 0.408 0.000 2.530 32 K HA 0.277 4.597 4.320 -0.000 0.000 0.230 32 K C -2.074 174.722 176.600 0.326 0.000 1.002 32 K CA -1.625 54.860 56.287 0.329 0.000 1.014 32 K CB 2.937 35.581 32.500 0.240 0.000 1.286 32 K HN 0.094 nan 8.250 nan 0.000 0.480 33 P HA -0.134 nan 4.420 nan 0.000 0.216 33 P C 0.540 177.729 177.300 -0.185 0.000 1.150 33 P CA 1.218 64.193 63.100 -0.207 0.000 0.837 33 P CB 0.118 31.450 31.700 -0.612 0.000 0.786 34 F N -0.396 119.622 119.950 0.112 0.000 2.558 34 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 34 F C 2.031 177.900 175.800 0.114 0.000 1.119 34 F CA 0.779 58.841 58.000 0.104 0.000 1.451 34 F CB -0.579 38.467 39.000 0.078 0.000 1.091 34 F HN -0.039 nan 8.300 nan 0.000 0.563 35 E N -0.193 120.169 120.200 0.269 0.000 2.447 35 E HA 0.128 4.477 4.350 -0.000 0.000 0.195 35 E C 1.565 178.276 176.600 0.185 0.000 1.028 35 E CA 0.515 57.036 56.400 0.202 0.000 0.876 35 E CB 0.102 29.910 29.700 0.180 0.000 0.885 35 E HN 0.348 nan 8.360 nan 0.000 0.500 36 G N 2.487 111.412 108.800 0.207 0.000 2.225 36 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.264 36 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.264 36 G C -0.208 174.833 174.900 0.235 0.000 1.060 36 G CA 0.548 45.779 45.100 0.218 0.000 0.833 36 G HN 0.128 nan 8.290 nan 0.000 0.498 37 K N -0.260 120.284 120.400 0.240 0.000 2.371 37 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 37 K C 0.041 176.640 176.600 -0.002 0.000 0.934 37 K CA -0.779 55.585 56.287 0.128 0.000 0.798 37 K CB 1.915 34.518 32.500 0.172 0.000 1.204 37 K HN 0.564 nan 8.250 nan 0.000 0.427 38 Q N -0.414 119.227 119.800 -0.264 0.000 2.522 38 Q HA 0.614 4.954 4.340 -0.000 0.000 0.285 38 Q C -1.508 174.309 176.000 -0.304 0.000 0.982 38 Q CA -1.050 54.521 55.803 -0.386 0.000 0.805 38 Q CB 2.099 30.372 28.738 -0.774 0.000 1.457 38 Q HN 0.593 nan 8.270 nan 0.000 0.394 39 S N 1.404 117.035 115.700 -0.115 0.000 2.556 39 S HA 0.879 5.349 4.470 -0.000 0.000 0.271 39 S C -0.791 173.809 174.600 0.000 0.000 1.135 39 S CA -0.737 57.487 58.200 0.040 0.000 0.858 39 S CB 1.770 65.108 63.200 0.230 0.000 1.114 39 S HN 0.935 nan 8.310 nan 0.000 0.468 40 M N 0.662 120.278 119.600 0.026 0.000 2.534 40 M HA 0.637 5.117 4.480 -0.000 0.000 0.280 40 M C -2.311 173.984 176.300 -0.009 0.000 1.217 40 M CA -0.669 54.630 55.300 -0.003 0.000 0.893 40 M CB 2.010 34.604 32.600 -0.011 0.000 1.730 40 M HN 0.388 nan 8.290 nan 0.000 0.483 41 D N 3.129 123.511 120.400 -0.029 0.000 2.233 41 D HA 0.681 5.321 4.640 -0.000 0.000 0.240 41 D C -1.154 175.102 176.300 -0.072 0.000 1.074 41 D CA -0.071 53.904 54.000 -0.041 0.000 0.838 41 D CB 2.138 42.920 40.800 -0.030 0.000 1.124 41 D HN 0.560 nan 8.370 nan 0.000 0.475 42 L N 1.952 123.120 121.223 -0.091 0.000 2.346 42 L HA 0.485 4.824 4.340 -0.000 0.000 0.276 42 L C 0.268 177.116 176.870 -0.035 0.000 1.006 42 L CA -0.694 54.074 54.840 -0.121 0.000 0.817 42 L CB 1.778 43.697 42.059 -0.233 0.000 1.272 42 L HN -0.037 nan 8.230 nan 0.000 0.421 43 K N 2.082 122.483 120.400 0.002 0.000 2.471 43 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 43 K C -1.211 175.448 176.600 0.097 0.000 0.938 43 K CA -0.777 55.534 56.287 0.040 0.000 0.796 43 K CB 2.703 35.217 32.500 0.023 0.000 1.161 43 K HN 0.220 nan 8.250 nan 0.000 0.425 44 V N 4.824 124.813 119.914 0.125 0.000 2.479 44 V HA 0.004 4.123 4.120 -0.000 0.000 0.281 44 V C 0.971 177.138 176.094 0.122 0.000 1.031 44 V CA 0.331 62.727 62.300 0.162 0.000 1.038 44 V CB 0.675 32.590 31.823 0.153 0.000 0.981 44 V HN 0.701 nan 8.190 nan 0.000 0.478 45 K N 3.143 123.625 120.400 0.137 0.000 2.335 45 K HA 0.300 4.619 4.320 -0.000 0.000 0.195 45 K C 0.314 176.977 176.600 0.105 0.000 1.058 45 K CA 0.438 56.787 56.287 0.102 0.000 0.988 45 K CB 0.813 33.367 32.500 0.090 0.000 0.880 45 K HN 0.714 nan 8.250 nan 0.000 0.513 46 E N -0.911 119.375 120.200 0.144 0.000 2.331 46 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 46 E C -0.381 176.340 176.600 0.201 0.000 0.895 46 E CA -0.293 56.193 56.400 0.142 0.000 0.753 46 E CB 2.145 31.917 29.700 0.121 0.000 1.216 46 E HN 0.179 nan 8.360 nan 0.000 0.434 47 G N 1.626 110.526 108.800 0.167 0.000 2.143 47 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 47 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 47 G C 0.434 175.405 174.900 0.118 0.000 0.981 47 G CA -0.159 45.055 45.100 0.189 0.000 0.665 47 G HN 0.736 nan 8.290 nan 0.000 0.528 48 G N 0.245 109.095 108.800 0.083 0.000 2.507 48 G HA2 0.663 4.623 3.960 -0.000 0.000 0.271 48 G HA3 0.663 4.623 3.960 -0.000 0.000 0.271 48 G C -1.088 173.818 174.900 0.009 0.000 1.189 48 G CA -0.310 44.806 45.100 0.028 0.000 0.859 48 G HN 0.359 nan 8.290 nan 0.000 0.542 49 P HA 0.256 nan 4.420 nan 0.000 0.279 49 P C -0.093 177.130 177.300 -0.129 0.000 1.239 49 P CA -0.489 62.581 63.100 -0.051 0.000 0.789 49 P CB 1.137 32.813 31.700 -0.041 0.000 0.933 50 L N 4.936 126.018 121.223 -0.236 0.000 2.513 50 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 50 L C -1.071 175.493 176.870 -0.511 0.000 1.187 50 L CA -1.157 53.361 54.840 -0.537 0.000 0.895 50 L CB 0.199 41.680 42.059 -0.963 0.000 1.147 50 L HN 0.330 nan 8.230 nan 0.000 0.483 51 P HA 0.042 nan 4.420 nan 0.000 0.257 51 P C -0.571 176.638 177.300 -0.151 0.000 1.325 51 P CA 0.295 63.278 63.100 -0.196 0.000 0.850 51 P CB -0.110 31.538 31.700 -0.087 0.000 1.324 52 F N -2.013 117.788 119.950 -0.247 0.000 2.620 52 F HA 0.821 5.348 4.527 -0.000 0.000 0.320 52 F C -0.353 175.233 175.800 -0.355 0.000 1.069 52 F CA -2.465 55.346 58.000 -0.315 0.000 0.953 52 F CB 0.429 39.210 39.000 -0.366 0.000 1.322 52 F HN -0.224 nan 8.300 nan 0.000 0.479 53 A N 1.554 124.285 122.820 -0.149 0.000 2.522 53 A HA 0.077 4.397 4.320 -0.000 0.000 0.256 53 A C 0.407 177.898 177.584 -0.156 0.000 1.086 53 A CA -0.121 51.766 52.037 -0.250 0.000 0.763 53 A CB -0.830 18.022 19.000 -0.246 0.000 1.024 53 A HN 0.990 nan 8.150 nan 0.000 0.502 54 Y N 1.844 121.860 120.300 -0.473 0.000 2.256 54 Y HA -0.233 4.316 4.550 -0.000 0.000 0.288 54 Y C 1.652 177.536 175.900 -0.027 0.000 1.155 54 Y CA 2.411 60.338 58.100 -0.288 0.000 1.203 54 Y CB 0.152 38.344 38.460 -0.447 0.000 0.980 54 Y HN 0.805 nan 8.280 nan 0.000 0.530 55 D N 0.428 120.880 120.400 0.087 0.000 2.239 55 D HA -0.247 4.393 4.640 -0.000 0.000 0.202 55 D C 2.119 178.646 176.300 0.378 0.000 0.993 55 D CA 1.866 55.967 54.000 0.169 0.000 0.874 55 D CB -0.576 40.120 40.800 -0.174 0.000 0.922 55 D HN 0.693 nan 8.370 nan 0.000 0.464 56 I N -2.174 118.532 120.570 0.227 0.000 2.567 56 I HA -0.161 4.008 4.170 -0.000 0.000 0.257 56 I C 1.843 178.138 176.117 0.296 0.000 1.184 56 I CA 1.019 62.556 61.300 0.395 0.000 1.451 56 I CB -0.281 37.830 38.000 0.184 0.000 1.089 56 I HN -0.084 nan 8.210 nan 0.000 0.441 57 L N 1.160 122.373 121.223 -0.015 0.000 2.354 57 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 57 L C 2.806 179.612 176.870 -0.106 0.000 1.091 57 L CA 1.103 55.744 54.840 -0.331 0.000 0.828 57 L CB -0.823 40.879 42.059 -0.595 0.000 0.973 57 L HN 0.385 nan 8.230 nan 0.000 0.461 58 T N -3.311 111.418 114.554 0.291 0.000 2.788 58 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 58 T C 1.865 176.747 174.700 0.302 0.000 1.044 58 T CA 1.691 64.070 62.100 0.464 0.000 1.139 58 T CB -0.862 68.347 68.868 0.570 0.000 0.867 58 T HN 0.422 nan 8.240 nan 0.000 0.454 59 T N -0.377 114.285 114.554 0.181 0.000 3.113 59 T HA 0.124 4.474 4.350 -0.000 0.000 0.263 59 T C 1.817 176.549 174.700 0.054 0.000 1.143 59 T CA 0.431 62.550 62.100 0.033 0.000 1.090 59 T CB -0.587 68.243 68.868 -0.064 0.000 0.922 59 T HN 0.290 nan 8.240 nan 0.000 0.521 60 V N -0.157 119.808 119.914 0.085 0.000 2.599 60 V HA 0.238 4.357 4.120 -0.000 0.000 0.245 60 V C 1.293 177.497 176.094 0.183 0.000 1.046 60 V CA 0.327 62.740 62.300 0.189 0.000 1.065 60 V CB -0.677 31.232 31.823 0.144 0.000 0.703 60 V HN 0.440 nan 8.190 nan 0.000 0.464 66 R N 2.176 122.605 120.500 -0.119 0.000 2.323 66 R HA 0.183 4.523 4.340 -0.000 0.000 0.198 66 R C 1.336 177.435 176.300 -0.334 0.000 0.988 66 R CA 0.385 56.181 56.100 -0.505 0.000 1.041 66 R CB -0.242 29.152 30.300 -1.510 0.000 0.926 66 R HN 0.513 nan 8.270 nan 0.000 0.476 67 V N 0.042 119.860 119.914 -0.160 0.000 2.332 67 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 67 V C 0.533 176.425 176.094 -0.338 0.000 1.055 67 V CA 1.429 63.575 62.300 -0.256 0.000 1.038 67 V CB -0.386 31.083 31.823 -0.589 0.000 0.651 67 V HN 0.178 nan 8.190 nan 0.000 0.450 68 F N 0.900 120.833 119.950 -0.028 0.000 2.659 68 F HA 0.562 5.089 4.527 0.000 0.000 0.360 68 F C 0.406 176.233 175.800 0.044 0.000 1.218 68 F CA 0.301 58.311 58.000 0.016 0.000 1.317 68 F CB -0.447 38.576 39.000 0.039 0.000 1.697 68 F HN 0.057 nan 8.300 nan 0.000 0.637 69 A N 1.625 124.546 122.820 0.167 0.000 2.459 69 A HA 0.479 4.799 4.320 -0.000 0.000 0.296 69 A C -0.667 177.026 177.584 0.181 0.000 1.039 69 A CA -1.061 51.064 52.037 0.147 0.000 0.698 69 A CB 1.071 20.145 19.000 0.123 0.000 1.261 69 A HN 0.312 nan 8.150 nan 0.000 0.405 70 K N 2.452 122.920 120.400 0.113 0.000 2.338 70 K HA 0.343 4.663 4.320 -0.000 0.000 0.290 70 K C -1.520 175.118 176.600 0.062 0.000 1.069 70 K CA 0.200 56.568 56.287 0.135 0.000 0.941 70 K CB 0.050 32.621 32.500 0.117 0.000 1.023 70 K HN 0.634 nan 8.250 nan 0.000 0.477 71 Y N 5.275 125.622 120.300 0.077 0.000 2.326 71 Y HA 0.259 4.809 4.550 0.000 0.000 0.337 71 Y C -1.704 174.226 175.900 0.049 0.000 1.023 71 Y CA -2.041 56.084 58.100 0.041 0.000 1.143 71 Y CB 1.126 39.594 38.460 0.013 0.000 1.183 71 Y HN 0.643 nan 8.280 nan 0.000 0.485 72 P HA 0.089 nan 4.420 nan 0.000 0.274 72 P C -0.015 177.345 177.300 0.099 0.000 1.246 72 P CA -0.262 62.893 63.100 0.091 0.000 0.795 72 P CB 0.970 32.700 31.700 0.050 0.000 1.006 73 E N 0.602 120.843 120.200 0.068 0.000 2.160 73 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 73 E C 1.128 177.746 176.600 0.030 0.000 0.991 73 E CA 1.856 58.285 56.400 0.048 0.000 0.810 73 E CB -1.163 28.556 29.700 0.032 0.000 0.742 73 E HN 0.681 nan 8.360 nan 0.000 0.466 74 N N 0.222 118.935 118.700 0.023 0.000 2.383 74 N HA 0.062 4.802 4.740 -0.000 0.000 0.192 74 N C -0.213 175.288 175.510 -0.016 0.000 1.141 74 N CA -0.006 53.046 53.050 0.003 0.000 0.851 74 N CB 0.146 38.635 38.487 0.002 0.000 0.976 74 N HN 0.068 nan 8.380 nan 0.000 0.465 75 I N 1.152 121.721 120.570 -0.002 0.000 2.436 75 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 75 I C -0.207 175.890 176.117 -0.034 0.000 1.010 75 I CA -1.394 59.881 61.300 -0.042 0.000 1.098 75 I CB 2.247 40.200 38.000 -0.078 0.000 1.266 75 I HN -0.158 nan 8.210 nan 0.000 0.434 76 V N 4.696 124.548 119.914 -0.103 0.000 2.557 76 V HA -0.087 4.032 4.120 -0.000 0.000 0.301 76 V C 0.308 176.219 176.094 -0.305 0.000 1.026 76 V CA 0.552 62.765 62.300 -0.145 0.000 1.137 76 V CB 0.391 32.149 31.823 -0.109 0.000 0.917 76 V HN 0.673 nan 8.190 nan 0.000 0.484 77 D N 3.731 123.894 120.400 -0.395 0.000 2.485 77 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 77 D C 0.502 176.490 176.300 -0.520 0.000 1.112 77 D CA -0.405 53.145 54.000 -0.751 0.000 0.911 77 D CB 0.504 40.925 40.800 -0.632 0.000 1.019 77 D HN 0.568 nan 8.370 nan 0.000 0.516 78 Y N 3.494 123.332 120.300 -0.770 0.000 2.224 78 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 78 Y C 1.144 176.569 175.900 -0.791 0.000 1.146 78 Y CA 1.748 59.368 58.100 -0.799 0.000 1.182 78 Y CB -0.068 37.746 38.460 -1.077 0.000 0.983 78 Y HN 0.341 nan 8.280 nan 0.000 0.524 79 F N -0.098 119.640 119.950 -0.354 0.000 2.118 79 F HA -0.064 4.463 4.527 -0.000 0.000 0.293 79 F C 2.297 178.011 175.800 -0.143 0.000 1.102 79 F CA 1.269 59.025 58.000 -0.406 0.000 1.247 79 F CB -0.557 38.205 39.000 -0.397 0.000 1.017 79 F HN -0.253 nan 8.300 nan 0.000 0.475 80 K N 0.317 120.726 120.400 0.015 0.000 2.103 80 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 80 K C 1.921 178.563 176.600 0.070 0.000 1.048 80 K CA 1.507 57.827 56.287 0.055 0.000 0.930 80 K CB -0.376 32.089 32.500 -0.058 0.000 0.716 80 K HN 0.410 nan 8.250 nan 0.000 0.444 81 Q N 0.172 119.914 119.800 -0.096 0.000 2.369 81 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 81 Q C 1.970 177.876 176.000 -0.156 0.000 0.963 81 Q CA 1.309 57.036 55.803 -0.126 0.000 0.894 81 Q CB 0.131 28.743 28.738 -0.211 0.000 0.965 81 Q HN 0.319 nan 8.270 nan 0.000 0.475 82 S N -0.617 114.948 115.700 -0.225 0.000 2.522 82 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 82 S C 0.355 174.770 174.600 -0.309 0.000 0.986 82 S CA -0.141 57.859 58.200 -0.334 0.000 0.929 82 S CB -0.037 62.889 63.200 -0.457 0.000 0.769 82 S HN 0.073 nan 8.310 nan 0.000 0.529 83 F N 2.444 122.410 119.950 0.026 0.000 2.370 83 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 83 F C -1.193 174.627 175.800 0.034 0.000 1.116 83 F CA -2.311 55.735 58.000 0.075 0.000 1.123 83 F CB 0.788 39.874 39.000 0.143 0.000 1.238 83 F HN -0.106 nan 8.300 nan 0.000 0.536 84 P HA -0.082 nan 4.420 nan 0.000 0.229 84 P C 0.663 178.076 177.300 0.187 0.000 1.160 84 P CA 1.140 64.410 63.100 0.283 0.000 0.777 84 P CB 0.236 32.031 31.700 0.158 0.000 0.814 85 E N 0.223 120.431 120.200 0.013 0.000 2.077 85 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 85 E C 1.435 177.935 176.600 -0.168 0.000 0.989 85 E CA 1.448 57.816 56.400 -0.054 0.000 0.800 85 E CB -0.777 28.881 29.700 -0.071 0.000 0.746 85 E HN 0.330 nan 8.360 nan 0.000 0.452 86 G N -0.926 107.563 108.800 -0.519 0.000 2.526 86 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.250 86 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.250 86 G C -1.054 173.644 174.900 -0.337 0.000 1.289 86 G CA -0.480 44.101 45.100 -0.866 0.000 0.947 86 G HN 0.375 nan 8.290 nan 0.000 0.517 87 Y N -1.796 118.323 120.300 -0.302 0.000 2.689 87 Y HA 0.857 5.406 4.550 -0.001 0.000 0.333 87 Y C -0.079 175.852 175.900 0.051 0.000 1.208 87 Y CA -0.385 57.681 58.100 -0.058 0.000 1.055 87 Y CB 0.987 39.484 38.460 0.062 0.000 1.304 87 Y HN 1.882 nan 8.280 nan 0.000 0.455 88 S N 1.008 116.778 115.700 0.116 0.000 2.632 88 S HA 0.843 5.313 4.470 -0.000 0.000 0.289 88 S C -1.507 173.248 174.600 0.257 0.000 1.115 88 S CA -0.644 57.523 58.200 -0.054 0.000 0.889 88 S CB 2.169 65.322 63.200 -0.078 0.000 1.116 88 S HN 1.438 nan 8.310 nan 0.000 0.486 89 W N -0.018 121.303 121.300 0.035 0.000 3.083 89 W HA 0.767 5.427 4.660 -0.000 0.000 0.333 89 W C -1.654 174.801 176.519 -0.107 0.000 1.217 89 W CA -0.817 56.524 57.345 -0.005 0.000 1.170 89 W CB 0.815 30.271 29.460 -0.007 0.000 1.437 89 W HN 0.748 nan 8.180 nan 0.000 0.557 90 E N 1.915 122.275 120.200 0.267 0.000 2.266 90 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 90 E C -1.173 175.530 176.600 0.172 0.000 0.879 90 E CA -1.110 55.380 56.400 0.149 0.000 0.762 90 E CB 3.431 33.134 29.700 0.005 0.000 1.199 90 E HN 0.381 nan 8.360 nan 0.000 0.422 91 R N 1.230 121.806 120.500 0.128 0.000 2.584 91 R HA 0.371 4.711 4.340 -0.000 0.000 0.276 91 R C -1.400 174.814 176.300 -0.143 0.000 1.046 91 R CA -0.507 55.557 56.100 -0.059 0.000 0.906 91 R CB 1.633 31.847 30.300 -0.143 0.000 1.215 91 R HN 0.729 nan 8.270 nan 0.000 0.449 92 S N 3.842 119.431 115.700 -0.185 0.000 2.525 92 S HA 0.581 5.051 4.470 -0.000 0.000 0.290 92 S C -0.169 174.251 174.600 -0.299 0.000 1.152 92 S CA -0.848 57.228 58.200 -0.206 0.000 1.072 92 S CB 1.501 64.616 63.200 -0.141 0.000 1.027 92 S HN 0.573 nan 8.310 nan 0.000 0.500 93 M N 3.407 122.820 119.600 -0.313 0.000 2.053 93 M HA 0.355 4.835 4.480 -0.000 0.000 0.297 93 M C -0.715 175.437 176.300 -0.247 0.000 0.921 93 M CA -0.383 54.675 55.300 -0.403 0.000 0.918 93 M CB 1.530 33.791 32.600 -0.566 0.000 1.499 93 M HN 0.689 nan 8.290 nan 0.000 0.422 94 N N 3.081 121.650 118.700 -0.219 0.000 2.501 94 N HA 0.295 5.035 4.740 -0.000 0.000 0.245 94 N C -1.785 173.625 175.510 -0.166 0.000 0.974 94 N CA -0.123 52.850 53.050 -0.129 0.000 0.941 94 N CB 0.586 39.022 38.487 -0.085 0.000 1.122 94 N HN 0.392 nan 8.380 nan 0.000 0.507 95 Y N 0.751 121.032 120.300 -0.031 0.000 2.316 95 Y HA 0.110 4.660 4.550 -0.000 0.000 0.324 95 Y C 1.889 177.729 175.900 -0.099 0.000 1.267 95 Y CA -0.403 57.639 58.100 -0.096 0.000 1.311 95 Y CB 1.059 39.499 38.460 -0.034 0.000 1.267 95 Y HN 0.546 nan 8.280 nan 0.000 0.516 96 E N -0.364 119.834 120.200 -0.003 0.000 2.338 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 96 E C 0.308 176.984 176.600 0.127 0.000 1.007 96 E CA 1.402 57.829 56.400 0.045 0.000 0.849 96 E CB -0.153 29.570 29.700 0.038 0.000 0.774 96 E HN 0.749 nan 8.360 nan 0.000 0.506 97 D N -0.276 120.264 120.400 0.233 0.000 2.342 97 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 97 D C 1.303 177.672 176.300 0.114 0.000 1.101 97 D CA 0.410 54.537 54.000 0.212 0.000 0.837 97 D CB 0.476 41.460 40.800 0.307 0.000 0.938 97 D HN 0.333 nan 8.370 nan 0.000 0.508 98 G N -0.526 108.318 108.800 0.073 0.000 2.195 98 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 98 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 98 G C 0.717 175.551 174.900 -0.111 0.000 0.984 98 G CA -0.073 45.022 45.100 -0.009 0.000 0.633 98 G HN 0.782 nan 8.290 nan 0.000 0.525 99 G N -0.017 108.672 108.800 -0.186 0.000 2.340 99 G HA2 0.478 4.437 3.960 -0.000 0.000 0.245 99 G HA3 0.478 4.437 3.960 -0.000 0.000 0.245 99 G C -0.276 174.378 174.900 -0.410 0.000 1.294 99 G CA 0.594 45.233 45.100 -0.768 0.000 0.896 99 G HN 1.222 nan 8.290 nan 0.000 0.522 100 I N 1.619 121.921 120.570 -0.447 0.000 2.569 100 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 100 I C -0.810 175.235 176.117 -0.120 0.000 1.088 100 I CA -0.720 60.498 61.300 -0.137 0.000 1.047 100 I CB 1.617 39.544 38.000 -0.121 0.000 1.237 100 I HN 0.456 nan 8.210 nan 0.000 0.421 101 C N 5.788 125.070 119.300 -0.029 0.000 2.345 101 C HA 0.590 5.050 4.460 -0.000 0.000 0.323 101 C C -0.364 174.433 174.990 -0.323 0.000 1.276 101 C CA -0.652 58.237 59.018 -0.214 0.000 1.543 101 C CB 0.760 28.406 27.740 -0.157 0.000 2.211 101 C HN 0.652 nan 8.230 nan 0.000 0.493 102 N N 1.624 120.094 118.700 -0.383 0.000 2.399 102 N HA 0.798 5.538 4.740 -0.000 0.000 0.295 102 N C -0.573 174.721 175.510 -0.360 0.000 1.048 102 N CA -0.017 52.854 53.050 -0.298 0.000 0.886 102 N CB 1.867 40.231 38.487 -0.204 0.000 1.185 102 N HN 0.902 nan 8.380 nan 0.000 0.487 103 A N 0.382 123.081 122.820 -0.202 0.000 2.515 103 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 103 A C -0.521 176.995 177.584 -0.114 0.000 1.059 103 A CA -0.646 51.321 52.037 -0.117 0.000 0.698 103 A CB 1.153 20.196 19.000 0.073 0.000 1.289 103 A HN 0.609 nan 8.150 nan 0.000 0.404 104 T N -0.631 113.747 114.554 -0.294 0.000 2.906 104 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 104 T C -1.047 173.161 174.700 -0.821 0.000 1.061 104 T CA -0.798 60.999 62.100 -0.505 0.000 1.000 104 T CB 1.832 70.526 68.868 -0.290 0.000 1.103 104 T HN 0.710 nan 8.240 nan 0.000 0.486 105 N N 0.830 118.814 118.700 -1.194 0.000 2.310 105 N HA 0.409 5.149 4.740 -0.000 0.000 0.292 105 N C -2.301 172.800 175.510 -0.681 0.000 1.049 105 N CA -0.477 51.970 53.050 -1.005 0.000 0.849 105 N CB 2.417 40.029 38.487 -1.460 0.000 1.532 105 N HN 0.829 nan 8.380 nan 0.000 0.479 106 D N 2.914 123.094 120.400 -0.367 0.000 2.381 106 D HA 0.431 5.071 4.640 -0.000 0.000 0.235 106 D C -0.594 175.628 176.300 -0.132 0.000 1.068 106 D CA -0.250 53.612 54.000 -0.230 0.000 0.832 106 D CB 0.597 41.319 40.800 -0.130 0.000 1.101 106 D HN 0.461 nan 8.370 nan 0.000 0.515 107 I N 3.745 124.213 120.570 -0.170 0.000 2.330 107 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 107 I C 0.655 176.877 176.117 0.175 0.000 1.001 107 I CA -0.457 60.864 61.300 0.035 0.000 1.193 107 I CB 1.523 39.449 38.000 -0.124 0.000 1.345 107 I HN 0.342 nan 8.210 nan 0.000 0.461 108 T N 3.604 118.341 114.554 0.305 0.000 2.905 108 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 108 T C -0.773 174.216 174.700 0.482 0.000 1.031 108 T CA -0.880 61.418 62.100 0.331 0.000 1.002 108 T CB 2.204 71.177 68.868 0.177 0.000 1.200 108 T HN 0.295 nan 8.240 nan 0.000 0.560 109 L N 0.858 122.308 121.223 0.379 0.000 2.410 109 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 109 L C -1.881 175.049 176.870 0.100 0.000 0.983 109 L CA -0.329 54.647 54.840 0.227 0.000 0.822 109 L CB 2.034 44.255 42.059 0.271 0.000 1.285 109 L HN 0.826 nan 8.230 nan 0.000 0.409 110 D N 3.839 124.248 120.400 0.016 0.000 2.542 110 D HA 0.601 5.241 4.640 -0.000 0.000 0.252 110 D C 0.596 176.871 176.300 -0.042 0.000 1.222 110 D CA 0.964 54.966 54.000 0.003 0.000 0.895 110 D CB 1.622 42.430 40.800 0.014 0.000 1.207 110 D HN 0.930 nan 8.370 nan 0.000 0.558 111 G N 4.854 113.632 108.800 -0.037 0.000 2.596 111 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.304 111 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.304 111 G C 0.445 175.281 174.900 -0.107 0.000 1.189 111 G CA 0.726 45.794 45.100 -0.052 0.000 0.986 111 G HN 0.630 nan 8.290 nan 0.000 0.548 112 D N -0.203 120.125 120.400 -0.119 0.000 2.463 112 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 112 D C 0.314 176.459 176.300 -0.259 0.000 1.174 112 D CA 0.309 54.199 54.000 -0.182 0.000 0.829 112 D CB -0.100 40.641 40.800 -0.098 0.000 0.993 112 D HN 0.639 nan 8.370 nan 0.000 0.497 113 C N 1.323 120.472 119.300 -0.251 0.000 2.322 113 C HA 0.483 4.943 4.460 -0.000 0.000 0.324 113 C C -0.644 174.211 174.990 -0.226 0.000 1.249 113 C CA -0.805 58.093 59.018 -0.199 0.000 1.453 113 C CB -1.029 26.661 27.740 -0.083 0.000 2.145 113 C HN 0.304 nan 8.230 nan 0.000 0.466 114 Y N 5.498 125.805 120.300 0.010 0.000 2.359 114 Y HA 0.477 5.027 4.550 -0.001 0.000 0.330 114 Y C 0.726 176.605 175.900 -0.035 0.000 1.143 114 Y CA -0.027 58.112 58.100 0.066 0.000 1.318 114 Y CB 0.487 39.077 38.460 0.217 0.000 1.234 114 Y HN 0.467 nan 8.280 nan 0.000 0.522 115 I N 4.324 125.038 120.570 0.240 0.000 2.418 115 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 115 I C -1.238 175.068 176.117 0.315 0.000 1.008 115 I CA -1.001 60.373 61.300 0.124 0.000 1.104 115 I CB 0.969 39.032 38.000 0.105 0.000 1.264 115 I HN 0.409 nan 8.210 nan 0.000 0.438 116 Y N 3.912 124.287 120.300 0.125 0.000 2.341 116 Y HA 0.439 4.989 4.550 -0.001 0.000 0.337 116 Y C 0.168 176.088 175.900 0.035 0.000 1.014 116 Y CA -1.729 56.415 58.100 0.072 0.000 1.111 116 Y CB 1.173 39.699 38.460 0.110 0.000 1.194 116 Y HN 0.499 nan 8.280 nan 0.000 0.462 117 E N 4.100 124.379 120.200 0.130 0.000 2.114 117 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 117 E C -1.456 175.122 176.600 -0.037 0.000 0.896 117 E CA -0.267 56.160 56.400 0.045 0.000 0.750 117 E CB 0.677 30.381 29.700 0.006 0.000 1.121 117 E HN 0.666 nan 8.360 nan 0.000 0.413 118 I N 3.672 124.238 120.570 -0.007 0.000 2.474 118 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 118 I C -0.302 175.778 176.117 -0.061 0.000 1.005 118 I CA -0.967 60.289 61.300 -0.073 0.000 1.113 118 I CB 1.934 39.947 38.000 0.022 0.000 1.289 118 I HN 0.390 nan 8.210 nan 0.000 0.436 119 R N 5.468 125.907 120.500 -0.101 0.000 2.621 119 R HA 0.618 4.958 4.340 -0.000 0.000 0.292 119 R C -2.067 174.234 176.300 0.001 0.000 0.969 119 R CA -0.470 55.592 56.100 -0.063 0.000 0.887 119 R CB 1.432 31.677 30.300 -0.093 0.000 1.180 119 R HN 0.501 nan 8.270 nan 0.000 0.450 120 F N 3.279 123.144 119.950 -0.142 0.000 2.557 120 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 120 F C -1.536 174.226 175.800 -0.063 0.000 1.141 120 F CA -0.497 57.452 58.000 -0.085 0.000 0.922 120 F CB 2.023 40.999 39.000 -0.040 0.000 1.194 120 F HN 0.515 nan 8.300 nan 0.000 0.443 121 D N 4.618 124.785 120.400 -0.389 0.000 2.602 121 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 121 D C -0.728 175.414 176.300 -0.264 0.000 1.325 121 D CA -0.370 53.528 54.000 -0.172 0.000 0.952 121 D CB 2.100 42.828 40.800 -0.120 0.000 1.317 121 D HN 0.775 nan 8.370 nan 0.000 0.577 122 G N 0.472 109.252 108.800 -0.033 0.000 2.452 122 G HA2 0.648 4.608 3.960 -0.000 0.000 0.324 122 G HA3 0.648 4.608 3.960 -0.000 0.000 0.324 122 G C -0.195 174.762 174.900 0.095 0.000 1.214 122 G CA -0.611 44.539 45.100 0.085 0.000 0.947 122 G HN 0.314 nan 8.290 nan 0.000 0.478 123 V N -0.433 119.446 119.914 -0.059 0.000 3.078 123 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 123 V C 0.213 176.172 176.094 -0.225 0.000 1.138 123 V CA -1.186 61.074 62.300 -0.067 0.000 1.007 123 V CB 1.880 33.662 31.823 -0.068 0.000 1.045 123 V HN 0.757 nan 8.190 nan 0.000 0.432 124 N N -0.394 118.243 118.700 -0.105 0.000 2.776 124 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 124 N C -0.738 174.671 175.510 -0.167 0.000 1.112 124 N CA 1.001 53.981 53.050 -0.118 0.000 0.733 124 N CB -1.457 36.949 38.487 -0.135 0.000 1.097 124 N HN 0.756 nan 8.380 nan 0.000 0.558 125 F N 1.571 121.531 119.950 0.017 0.000 2.472 125 F HA 0.280 4.807 4.527 -0.000 0.000 0.364 125 F C -1.346 174.458 175.800 0.007 0.000 1.090 125 F CA -1.687 56.317 58.000 0.006 0.000 1.188 125 F CB 0.335 39.318 39.000 -0.028 0.000 1.105 125 F HN -0.109 nan 8.300 nan 0.000 0.536 126 P HA 0.094 nan 4.420 nan 0.000 0.271 126 P C 0.196 177.542 177.300 0.076 0.000 1.218 126 P CA -0.065 63.092 63.100 0.095 0.000 0.780 126 P CB 0.948 32.690 31.700 0.069 0.000 0.901 127 A N 3.055 125.908 122.820 0.054 0.000 1.940 127 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 127 A C 1.304 178.891 177.584 0.004 0.000 1.176 127 A CA 1.709 53.765 52.037 0.032 0.000 0.631 127 A CB -0.959 18.058 19.000 0.028 0.000 0.814 127 A HN 0.529 nan 8.150 nan 0.000 0.446 128 N N -0.137 118.564 118.700 0.002 0.000 2.320 128 N HA 0.273 5.013 4.740 -0.000 0.000 0.237 128 N C 0.396 175.884 175.510 -0.037 0.000 1.129 128 N CA 0.591 53.630 53.050 -0.019 0.000 0.854 128 N CB 0.407 38.888 38.487 -0.011 0.000 1.083 128 N HN 0.420 nan 8.380 nan 0.000 0.504 129 G N 0.527 109.302 108.800 -0.042 0.000 2.522 129 G HA2 0.264 4.224 3.960 -0.000 0.000 0.304 129 G HA3 0.264 4.224 3.960 -0.000 0.000 0.304 129 G C -1.496 173.286 174.900 -0.197 0.000 1.210 129 G CA -1.068 43.971 45.100 -0.101 0.000 0.960 129 G HN -0.063 nan 8.290 nan 0.000 0.497 130 P HA -0.034 nan 4.420 nan 0.000 0.229 130 P C 1.687 178.761 177.300 -0.377 0.000 1.160 130 P CA 0.325 63.191 63.100 -0.391 0.000 0.777 130 P CB 0.308 31.676 31.700 -0.553 0.000 0.814 131 V N -0.071 119.602 119.914 -0.401 0.000 2.302 131 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 131 V C 2.556 178.490 176.094 -0.267 0.000 1.036 131 V CA 1.591 63.654 62.300 -0.395 0.000 1.020 131 V CB -0.977 30.433 31.823 -0.688 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.500 118.991 119.600 -0.182 0.000 2.319 132 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 132 M C 1.919 178.158 176.300 -0.102 0.000 1.068 132 M CA 1.249 56.492 55.300 -0.096 0.000 1.118 132 M CB -1.072 31.514 32.600 -0.023 0.000 1.395 132 M HN 0.396 nan 8.290 nan 0.000 0.435 133 Q N 0.290 120.016 119.800 -0.124 0.000 2.360 133 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 133 Q C -0.250 175.673 176.000 -0.130 0.000 0.915 133 Q CA -0.126 55.611 55.803 -0.111 0.000 0.943 133 Q CB 0.256 28.934 28.738 -0.100 0.000 1.064 133 Q HN 0.393 nan 8.270 nan 0.000 0.511 134 K N 0.692 120.991 120.400 -0.168 0.000 3.257 134 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 134 K C -0.061 176.442 176.600 -0.161 0.000 0.984 134 K CA 0.403 56.576 56.287 -0.189 0.000 0.739 134 K CB -0.831 31.559 32.500 -0.184 0.000 1.351 134 K HN 0.246 nan 8.250 nan 0.000 0.463 135 R N 0.286 120.682 120.500 -0.175 0.000 2.586 135 R HA 0.021 4.361 4.340 -0.000 0.000 0.336 135 R C 0.478 176.683 176.300 -0.159 0.000 1.060 135 R CA 0.328 56.340 56.100 -0.147 0.000 1.079 135 R CB 0.668 30.883 30.300 -0.142 0.000 1.317 135 R HN 0.398 nan 8.270 nan 0.000 0.568 136 T N -3.319 111.126 114.554 -0.182 0.000 2.922 136 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 136 T C 1.090 175.706 174.700 -0.139 0.000 1.005 136 T CA -0.731 61.260 62.100 -0.181 0.000 1.061 136 T CB 2.151 70.881 68.868 -0.230 0.000 1.007 136 T HN -0.205 nan 8.240 nan 0.000 0.502 137 V N 1.313 121.152 119.914 -0.124 0.000 2.854 137 V HA 0.339 4.459 4.120 -0.000 0.000 0.236 137 V C 0.092 176.161 176.094 -0.041 0.000 1.157 137 V CA 0.792 63.054 62.300 -0.063 0.000 1.187 137 V CB -0.317 31.477 31.823 -0.049 0.000 0.949 137 V HN 1.146 nan 8.190 nan 0.000 0.488 138 K N -2.228 118.127 120.400 -0.075 0.000 2.685 138 K HA 0.303 4.623 4.320 -0.000 0.000 0.290 138 K C -1.968 174.608 176.600 -0.040 0.000 1.018 138 K CA -0.683 55.591 56.287 -0.021 0.000 0.860 138 K CB 0.203 32.759 32.500 0.093 0.000 1.498 138 K HN 0.007 nan 8.250 nan 0.000 0.390 139 W N 2.067 123.432 121.300 0.108 0.000 2.266 139 W HA 0.252 4.912 4.660 0.000 0.000 0.317 139 W C 0.230 176.779 176.519 0.049 0.000 1.310 139 W CA -0.106 57.287 57.345 0.080 0.000 1.207 139 W CB 0.796 30.289 29.460 0.054 0.000 1.199 139 W HN 0.294 nan 8.180 nan 0.000 0.544 140 E N 3.772 124.166 120.200 0.324 0.000 2.392 140 E HA 0.076 4.425 4.350 -0.000 0.000 0.264 140 E C -1.949 174.683 176.600 0.053 0.000 1.024 140 E CA -1.564 54.939 56.400 0.172 0.000 0.903 140 E CB -0.053 29.737 29.700 0.150 0.000 0.963 140 E HN 0.026 nan 8.360 nan 0.000 0.432 141 P HA -0.041 nan 4.420 nan 0.000 0.266 141 P C -0.575 176.614 177.300 -0.185 0.000 1.195 141 P CA 0.326 63.231 63.100 -0.325 0.000 0.768 141 P CB 0.582 31.921 31.700 -0.602 0.000 0.838 142 S N 0.562 116.168 115.700 -0.156 0.000 2.632 142 S HA 0.721 5.190 4.470 -0.000 0.000 0.289 142 S C -0.860 173.739 174.600 -0.002 0.000 1.115 142 S CA -0.657 57.493 58.200 -0.083 0.000 0.889 142 S CB 1.335 64.449 63.200 -0.143 0.000 1.116 142 S HN 0.224 nan 8.310 nan 0.000 0.486 143 T N 1.511 116.076 114.554 0.019 0.000 2.833 143 T HA 0.408 4.758 4.350 -0.000 0.000 0.297 143 T C -0.627 174.142 174.700 0.115 0.000 1.015 143 T CA -0.450 61.700 62.100 0.083 0.000 0.963 143 T CB 1.025 69.936 68.868 0.072 0.000 0.955 143 T HN 0.745 nan 8.240 nan 0.000 0.449 144 E N 2.957 123.257 120.200 0.166 0.000 2.338 144 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 144 E C -0.581 176.117 176.600 0.162 0.000 1.029 144 E CA -0.460 56.036 56.400 0.161 0.000 0.872 144 E CB 0.565 30.412 29.700 0.245 0.000 1.015 144 E HN 0.369 nan 8.360 nan 0.000 0.417 145 K N 4.395 124.892 120.400 0.162 0.000 2.281 145 K HA 0.289 4.609 4.320 -0.000 0.000 0.272 145 K C -0.995 175.661 176.600 0.093 0.000 1.048 145 K CA -0.495 55.874 56.287 0.136 0.000 0.898 145 K CB 0.847 33.464 32.500 0.195 0.000 1.128 145 K HN 0.347 nan 8.250 nan 0.000 0.460 146 L N 4.483 125.605 121.223 -0.169 0.000 2.309 146 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 146 L C -0.684 176.130 176.870 -0.094 0.000 1.036 146 L CA -0.629 54.081 54.840 -0.216 0.000 0.806 146 L CB 0.420 42.158 42.059 -0.535 0.000 1.220 146 L HN 0.528 nan 8.230 nan 0.000 0.429 147 Y N 0.288 120.500 120.300 -0.146 0.000 2.604 147 Y HA 0.749 5.299 4.550 0.000 0.000 0.331 147 Y C -1.460 174.401 175.900 -0.066 0.000 1.158 147 Y CA -1.580 56.472 58.100 -0.079 0.000 1.056 147 Y CB 0.919 39.339 38.460 -0.066 0.000 1.330 147 Y HN 0.131 nan 8.280 nan 0.000 0.457 148 V N 3.588 123.514 119.914 0.020 0.000 2.370 148 V HA 0.619 4.738 4.120 -0.000 0.000 0.283 148 V C -0.354 175.770 176.094 0.051 0.000 1.023 148 V CA -0.648 61.617 62.300 -0.059 0.000 0.857 148 V CB 1.296 33.091 31.823 -0.048 0.000 0.985 148 V HN 0.819 nan 8.190 nan 0.000 0.443 149 R N 3.624 124.128 120.500 0.007 0.000 2.513 149 R HA 0.376 4.715 4.340 -0.000 0.000 0.301 149 R C -0.284 176.024 176.300 0.013 0.000 0.968 149 R CA -0.400 55.740 56.100 0.066 0.000 0.872 149 R CB 0.984 31.377 30.300 0.156 0.000 1.177 149 R HN 0.770 nan 8.270 nan 0.000 0.444 150 D N 3.028 123.438 120.400 0.016 0.000 2.772 150 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 150 D C 0.598 176.895 176.300 -0.005 0.000 1.143 150 D CA 2.169 56.172 54.000 0.005 0.000 0.700 150 D CB -1.011 39.792 40.800 0.006 0.000 1.076 150 D HN 1.067 nan 8.370 nan 0.000 0.430 151 G N -2.232 106.562 108.800 -0.010 0.000 2.162 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 151 G C 0.278 175.159 174.900 -0.031 0.000 0.976 151 G CA 0.374 45.466 45.100 -0.014 0.000 0.655 151 G HN 0.955 nan 8.290 nan 0.000 0.533 152 V N 0.880 120.760 119.914 -0.057 0.000 2.540 152 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 152 V C 0.264 176.253 176.094 -0.175 0.000 1.035 152 V CA -1.021 61.227 62.300 -0.087 0.000 0.873 152 V CB 1.804 33.593 31.823 -0.057 0.000 0.992 152 V HN 0.380 nan 8.190 nan 0.000 0.428 153 L N 6.681 127.750 121.223 -0.256 0.000 2.361 153 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 153 L C -0.002 176.755 176.870 -0.187 0.000 1.113 153 L CA 0.678 55.315 54.840 -0.338 0.000 0.849 153 L CB -0.002 41.648 42.059 -0.682 0.000 1.155 153 L HN 0.522 nan 8.230 nan 0.000 0.452 154 K N 3.837 124.010 120.400 -0.378 0.000 2.340 154 K HA 0.821 5.141 4.320 -0.000 0.000 0.244 154 K C -0.465 175.951 176.600 -0.308 0.000 0.973 154 K CA -0.686 55.335 56.287 -0.443 0.000 0.828 154 K CB 2.051 34.010 32.500 -0.902 0.000 1.226 154 K HN 0.717 nan 8.250 nan 0.000 0.437 155 G N 1.277 110.028 108.800 -0.081 0.000 2.687 155 G HA2 0.482 4.442 3.960 -0.000 0.000 0.301 155 G HA3 0.482 4.442 3.960 -0.000 0.000 0.301 155 G C -1.383 173.573 174.900 0.094 0.000 1.416 155 G CA -0.404 44.757 45.100 0.101 0.000 1.005 155 G HN 0.328 nan 8.290 nan 0.000 0.509 156 D N 0.083 120.595 120.400 0.187 0.000 2.457 156 D HA 0.645 5.285 4.640 -0.000 0.000 0.240 156 D C -0.834 175.521 176.300 0.092 0.000 1.041 156 D CA -0.353 53.736 54.000 0.148 0.000 0.861 156 D CB 2.762 43.673 40.800 0.185 0.000 1.394 156 D HN 0.386 nan 8.370 nan 0.000 0.473 157 V N 1.553 121.489 119.914 0.037 0.000 2.891 157 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 157 V C -1.527 174.486 176.094 -0.135 0.000 1.171 157 V CA -0.757 61.504 62.300 -0.065 0.000 0.943 157 V CB 1.992 33.727 31.823 -0.147 0.000 1.037 157 V HN 0.501 nan 8.190 nan 0.000 0.427 158 N N 7.396 126.025 118.700 -0.119 0.000 2.406 158 N HA 0.524 5.264 4.740 -0.000 0.000 0.251 158 N C -0.481 174.916 175.510 -0.187 0.000 1.069 158 N CA -0.379 52.598 53.050 -0.121 0.000 0.947 158 N CB 0.794 39.239 38.487 -0.070 0.000 1.111 158 N HN 0.537 nan 8.380 nan 0.000 0.497 159 M N 1.754 121.210 119.600 -0.240 0.000 2.598 159 M HA 0.655 5.135 4.480 -0.000 0.000 0.317 159 M C -0.500 175.853 176.300 0.087 0.000 1.201 159 M CA -0.826 54.333 55.300 -0.235 0.000 0.971 159 M CB 1.756 33.902 32.600 -0.757 0.000 1.657 159 M HN 0.485 nan 8.290 nan 0.000 0.470 160 A N 2.578 125.561 122.820 0.272 0.000 2.408 160 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 160 A C -1.494 176.313 177.584 0.371 0.000 1.040 160 A CA -0.621 51.595 52.037 0.298 0.000 0.707 160 A CB 1.308 20.399 19.000 0.151 0.000 1.235 160 A HN 0.619 nan 8.150 nan 0.000 0.418 161 L N 2.612 123.931 121.223 0.159 0.000 2.276 161 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 161 L C 1.045 177.933 176.870 0.030 0.000 1.061 161 L CA 0.196 54.974 54.840 -0.104 0.000 0.807 161 L CB 1.046 42.932 42.059 -0.288 0.000 1.177 161 L HN 0.876 nan 8.230 nan 0.000 0.429 162 S N 4.814 120.476 115.700 -0.064 0.000 2.564 162 S HA 0.540 5.010 4.470 -0.000 0.000 0.278 162 S C -0.101 174.378 174.600 -0.202 0.000 1.333 162 S CA -0.691 57.334 58.200 -0.293 0.000 1.048 162 S CB 0.682 63.753 63.200 -0.216 0.000 0.900 162 S HN 0.444 nan 8.310 nan 0.000 0.505 163 L N 1.568 122.661 121.223 -0.218 0.000 2.331 163 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 163 L C 0.734 177.536 176.870 -0.114 0.000 1.022 163 L CA -0.849 53.908 54.840 -0.139 0.000 0.812 163 L CB 1.131 43.126 42.059 -0.106 0.000 1.257 163 L HN 0.746 nan 8.230 nan 0.000 0.435 164 E N 0.945 121.090 120.200 -0.092 0.000 2.558 164 E HA 0.107 4.457 4.350 -0.000 0.000 0.255 164 E C 0.934 177.500 176.600 -0.057 0.000 0.968 164 E CA 1.166 57.526 56.400 -0.066 0.000 0.939 164 E CB 0.313 29.976 29.700 -0.061 0.000 0.921 164 E HN 0.806 nan 8.360 nan 0.000 0.477 165 G N 2.571 111.345 108.800 -0.044 0.000 2.199 165 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.254 165 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.254 165 G C 0.511 175.390 174.900 -0.035 0.000 0.982 165 G CA -0.121 44.958 45.100 -0.034 0.000 0.632 165 G HN 1.377 nan 8.290 nan 0.000 0.529 166 G N -1.856 106.909 108.800 -0.057 0.000 2.497 166 G HA2 0.571 4.531 3.960 -0.000 0.000 0.686 166 G HA3 0.571 4.531 3.960 -0.000 0.000 0.686 166 G C 0.911 175.763 174.900 -0.081 0.000 1.288 166 G CA 0.968 46.030 45.100 -0.064 0.000 0.899 166 G HN 2.634 nan 8.290 nan 0.000 0.608 167 G N -0.418 108.334 108.800 -0.082 0.000 2.728 167 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 167 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 167 G C -0.567 174.202 174.900 -0.218 0.000 1.342 167 G CA 0.383 45.472 45.100 -0.018 0.000 0.866 167 G HN 1.874 nan 8.290 nan 0.000 0.534 168 H N -1.607 117.507 119.070 0.072 0.000 2.980 168 H HA 0.539 5.095 4.556 -0.000 0.000 0.367 168 H C -1.542 173.894 175.328 0.180 0.000 1.206 168 H CA -0.387 55.721 56.048 0.101 0.000 1.126 168 H CB 2.340 32.151 29.762 0.082 0.000 1.838 168 H HN 0.691 nan 8.280 nan 0.000 0.552 169 Y N 2.011 122.406 120.300 0.157 0.000 2.332 169 Y HA 0.353 4.903 4.550 -0.000 0.000 0.326 169 Y C -0.585 175.449 175.900 0.224 0.000 0.978 169 Y CA -0.690 57.503 58.100 0.155 0.000 1.205 169 Y CB 0.669 39.186 38.460 0.095 0.000 1.131 169 Y HN 0.476 nan 8.280 nan 0.000 0.462 170 R N 3.817 124.308 120.500 -0.016 0.000 2.532 170 R HA 0.718 5.057 4.340 -0.000 0.000 0.272 170 R C -1.294 174.931 176.300 -0.125 0.000 1.032 170 R CA -0.649 55.442 56.100 -0.016 0.000 1.089 170 R CB 1.469 31.775 30.300 0.010 0.000 1.098 170 R HN 0.744 nan 8.270 nan 0.000 0.526 171 C N 1.091 120.348 119.300 -0.071 0.000 2.891 171 C HA 0.265 4.725 4.460 -0.000 0.000 0.342 171 C C -1.507 173.449 174.990 -0.057 0.000 1.126 171 C CA -0.709 58.197 59.018 -0.188 0.000 1.322 171 C CB 1.618 29.183 27.740 -0.292 0.000 1.763 171 C HN 0.822 nan 8.230 nan 0.000 0.491 172 D N 3.273 123.646 120.400 -0.044 0.000 2.329 172 D HA 0.443 5.083 4.640 -0.000 0.000 0.232 172 D C -0.879 175.501 176.300 0.134 0.000 1.088 172 D CA 0.038 54.051 54.000 0.022 0.000 0.835 172 D CB 0.381 41.169 40.800 -0.020 0.000 1.078 172 D HN 0.467 nan 8.370 nan 0.000 0.495 173 F N 3.177 123.019 119.950 -0.181 0.000 2.410 173 F HA 0.370 4.897 4.527 -0.000 0.000 0.349 173 F C 0.926 176.641 175.800 -0.142 0.000 1.117 173 F CA -0.739 57.144 58.000 -0.195 0.000 1.104 173 F CB 1.234 40.087 39.000 -0.245 0.000 1.122 173 F HN -0.047 nan 8.300 nan 0.000 0.483 174 K N 3.104 123.485 120.400 -0.032 0.000 2.535 174 K HA 0.394 4.713 4.320 -0.000 0.000 0.253 174 K C -1.070 175.449 176.600 -0.135 0.000 0.953 174 K CA -0.597 55.662 56.287 -0.047 0.000 0.863 174 K CB 2.247 34.728 32.500 -0.032 0.000 1.111 174 K HN 0.481 nan 8.250 nan 0.000 0.431 175 T N 1.389 115.832 114.554 -0.184 0.000 2.856 175 T HA 0.369 4.718 4.350 -0.000 0.000 0.283 175 T C -0.397 174.081 174.700 -0.370 0.000 1.008 175 T CA -0.495 61.395 62.100 -0.350 0.000 0.997 175 T CB 1.659 70.158 68.868 -0.616 0.000 0.992 175 T HN 0.312 nan 8.240 nan 0.000 0.454 176 T N 3.089 117.452 114.554 -0.318 0.000 2.792 176 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 176 T C -1.150 173.449 174.700 -0.169 0.000 0.990 176 T CA -0.485 61.489 62.100 -0.210 0.000 0.960 176 T CB 0.351 69.169 68.868 -0.084 0.000 0.939 176 T HN 0.396 nan 8.240 nan 0.000 0.439 177 Y N 1.879 122.241 120.300 0.104 0.000 2.360 177 Y HA 0.564 5.113 4.550 -0.001 0.000 0.337 177 Y C 0.616 176.644 175.900 0.214 0.000 1.039 177 Y CA -1.004 57.259 58.100 0.271 0.000 1.109 177 Y CB 1.471 40.096 38.460 0.276 0.000 1.201 177 Y HN 0.364 nan 8.280 nan 0.000 0.458 178 K N 2.268 122.970 120.400 0.504 0.000 2.640 178 K HA 0.664 4.983 4.320 -0.000 0.000 0.245 178 K C -0.870 175.947 176.600 0.362 0.000 0.962 178 K CA -0.709 55.790 56.287 0.354 0.000 0.896 178 K CB 1.862 34.478 32.500 0.193 0.000 1.147 178 K HN 0.747 nan 8.250 nan 0.000 0.445 179 A N 2.440 125.447 122.820 0.312 0.000 2.445 179 A HA 0.091 4.411 4.320 -0.000 0.000 0.242 179 A C 0.775 178.368 177.584 0.016 0.000 1.075 179 A CA -0.021 52.036 52.037 0.033 0.000 0.777 179 A CB 0.314 19.105 19.000 -0.349 0.000 1.013 179 A HN 0.697 nan 8.150 nan 0.000 0.493 180 K N 0.591 120.968 120.400 -0.038 0.000 2.418 180 K HA -0.007 4.313 4.320 -0.000 0.000 0.195 180 K C 0.422 176.994 176.600 -0.047 0.000 1.035 180 K CA 0.987 57.253 56.287 -0.035 0.000 1.003 180 K CB -0.139 32.330 32.500 -0.050 0.000 0.793 180 K HN 0.827 nan 8.250 nan 0.000 0.494 181 K N -0.712 119.641 120.400 -0.079 0.000 2.349 181 K HA 0.390 4.710 4.320 -0.000 0.000 0.243 181 K C -0.342 176.209 176.600 -0.080 0.000 1.058 181 K CA -0.928 55.317 56.287 -0.070 0.000 0.871 181 K CB 1.244 33.698 32.500 -0.076 0.000 1.337 181 K HN -0.319 nan 8.250 nan 0.000 0.469 182 V N 1.496 121.373 119.914 -0.062 0.000 2.439 182 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 182 V C -0.359 175.678 176.094 -0.095 0.000 1.040 182 V CA -0.539 61.728 62.300 -0.055 0.000 1.002 182 V CB 0.446 32.249 31.823 -0.032 0.000 1.000 182 V HN 0.457 nan 8.190 nan 0.000 0.477 183 V N 4.422 124.264 119.914 -0.120 0.000 2.656 183 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 183 V C 0.069 176.117 176.094 -0.076 0.000 1.051 183 V CA -0.761 61.423 62.300 -0.195 0.000 0.893 183 V CB 1.920 33.432 31.823 -0.518 0.000 0.999 183 V HN 0.955 nan 8.190 nan 0.000 0.426 184 Q N 2.929 122.688 119.800 -0.068 0.000 2.263 184 Q HA 0.195 4.535 4.340 -0.000 0.000 0.289 184 Q C -0.870 175.159 176.000 0.049 0.000 1.061 184 Q CA 0.060 55.852 55.803 -0.017 0.000 0.927 184 Q CB 0.451 29.166 28.738 -0.038 0.000 1.154 184 Q HN 0.581 nan 8.270 nan 0.000 0.378 185 L N 7.444 128.701 121.223 0.057 0.000 2.397 185 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 185 L C -1.786 175.077 176.870 -0.011 0.000 1.148 185 L CA -1.726 53.135 54.840 0.034 0.000 0.825 185 L CB 0.532 42.582 42.059 -0.015 0.000 1.117 185 L HN 0.663 nan 8.230 nan 0.000 0.456 186 P HA 0.202 nan 4.420 nan 0.000 0.278 186 P C -1.196 176.116 177.300 0.021 0.000 1.258 186 P CA -0.671 62.417 63.100 -0.020 0.000 0.811 186 P CB 0.851 32.556 31.700 0.009 0.000 1.063 187 D N -0.322 120.089 120.400 0.020 0.000 2.371 187 D HA 0.078 4.717 4.640 -0.000 0.000 0.242 187 D C 0.072 176.423 176.300 0.085 0.000 1.218 187 D CA 0.207 54.227 54.000 0.033 0.000 0.945 187 D CB -0.157 40.608 40.800 -0.058 0.000 1.137 187 D HN 0.391 nan 8.370 nan 0.000 0.464 188 Y N 0.173 120.484 120.300 0.017 0.000 2.597 188 Y HA 0.263 4.813 4.550 -0.000 0.000 0.336 188 Y C 0.536 176.352 175.900 -0.140 0.000 1.216 188 Y CA -0.013 58.035 58.100 -0.087 0.000 1.463 188 Y CB 0.186 38.573 38.460 -0.122 0.000 1.303 188 Y HN 0.402 nan 8.280 nan 0.000 0.576 189 H N 1.419 120.212 119.070 -0.461 0.000 2.950 189 H HA 0.550 5.106 4.556 -0.000 0.000 0.272 189 H C -2.110 172.657 175.328 -0.935 0.000 1.495 189 H CA -1.641 53.980 56.048 -0.711 0.000 1.183 189 H CB 0.773 30.319 29.762 -0.361 0.000 1.867 189 H HN 0.647 nan 8.280 nan 0.000 0.597 190 F N -0.271 119.548 119.950 -0.219 0.000 2.563 190 F HA 0.560 5.087 4.527 0.000 0.000 0.316 190 F C -0.401 175.180 175.800 -0.366 0.000 1.076 190 F CA -1.081 56.696 58.000 -0.371 0.000 0.921 190 F CB 2.624 41.261 39.000 -0.605 0.000 1.209 190 F HN 0.247 nan 8.300 nan 0.000 0.462 191 V N 1.935 121.810 119.914 -0.066 0.000 2.409 191 V HA 0.276 4.396 4.120 -0.000 0.000 0.290 191 V C -0.953 175.019 176.094 -0.203 0.000 1.017 191 V CA -0.935 61.261 62.300 -0.173 0.000 0.841 191 V CB 1.409 33.087 31.823 -0.242 0.000 1.003 191 V HN 0.594 nan 8.190 nan 0.000 0.426 192 D N 3.651 124.026 120.400 -0.041 0.000 2.389 192 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 192 D C -0.109 176.079 176.300 -0.186 0.000 1.128 192 D CA 0.338 54.340 54.000 0.003 0.000 0.884 192 D CB 0.513 41.413 40.800 0.167 0.000 1.194 192 D HN 0.484 nan 8.370 nan 0.000 0.441 193 H N 1.460 120.547 119.070 0.029 0.000 2.600 193 H HA 0.359 4.914 4.556 -0.000 0.000 0.357 193 H C -0.566 174.696 175.328 -0.111 0.000 1.106 193 H CA -0.432 55.599 56.048 -0.027 0.000 1.193 193 H CB 1.339 31.040 29.762 -0.101 0.000 1.594 193 H HN 0.385 nan 8.280 nan 0.000 0.526 194 H N 1.760 120.738 119.070 -0.153 0.000 2.658 194 H HA 0.417 4.973 4.556 -0.000 0.000 0.337 194 H C -0.634 174.641 175.328 -0.088 0.000 1.009 194 H CA -0.398 55.540 56.048 -0.182 0.000 1.231 194 H CB 2.009 31.492 29.762 -0.466 0.000 1.508 194 H HN 0.469 nan 8.280 nan 0.000 0.517 195 I N 2.138 122.792 120.570 0.141 0.000 2.498 195 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 195 I C -1.166 175.110 176.117 0.265 0.000 1.032 195 I CA -0.382 61.031 61.300 0.189 0.000 1.073 195 I CB 1.390 39.480 38.000 0.151 0.000 1.251 195 I HN 0.604 nan 8.210 nan 0.000 0.426 196 E N 7.155 127.522 120.200 0.278 0.000 2.278 196 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 196 E C -1.186 175.567 176.600 0.255 0.000 0.890 196 E CA -0.676 55.882 56.400 0.264 0.000 0.770 196 E CB 2.576 32.423 29.700 0.243 0.000 1.212 196 E HN 0.518 nan 8.360 nan 0.000 0.415 197 I N 4.397 125.113 120.570 0.243 0.000 2.406 197 I HA 0.012 4.182 4.170 -0.000 0.000 0.293 197 I C 1.428 177.644 176.117 0.166 0.000 1.101 197 I CA 0.091 61.517 61.300 0.211 0.000 1.334 197 I CB 0.346 38.484 38.000 0.230 0.000 1.421 197 I HN 0.341 nan 8.210 nan 0.000 0.513 198 K N 3.808 124.284 120.400 0.126 0.000 2.186 198 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 198 K C 0.607 177.222 176.600 0.025 0.000 1.052 198 K CA 0.561 56.893 56.287 0.074 0.000 0.965 198 K CB 0.226 32.758 32.500 0.053 0.000 0.746 198 K HN 0.751 nan 8.250 nan 0.000 0.457 199 S N -0.024 115.682 115.700 0.009 0.000 2.565 199 S HA 0.519 4.988 4.470 -0.000 0.000 0.269 199 S C -1.169 173.375 174.600 -0.093 0.000 1.153 199 S CA -1.014 57.132 58.200 -0.090 0.000 0.835 199 S CB 1.636 64.769 63.200 -0.111 0.000 1.122 199 S HN 0.448 nan 8.310 nan 0.000 0.462 200 H N -1.451 117.461 119.070 -0.263 0.000 3.068 200 H HA 0.669 5.225 4.556 -0.000 0.000 0.342 200 H C -1.510 173.590 175.328 -0.380 0.000 1.284 200 H CA -0.772 55.028 56.048 -0.414 0.000 1.181 200 H CB 0.214 29.499 29.762 -0.796 0.000 1.898 200 H HN 0.644 nan 8.280 nan 0.000 0.540 201 D N 0.708 120.960 120.400 -0.246 0.000 2.433 201 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 201 D C 1.294 177.517 176.300 -0.127 0.000 1.226 201 D CA -0.771 53.111 54.000 -0.198 0.000 1.015 201 D CB 1.040 41.767 40.800 -0.121 0.000 1.091 201 D HN 0.631 nan 8.370 nan 0.000 0.527 202 K N -0.050 120.298 120.400 -0.087 0.000 2.032 202 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 202 K C 0.672 177.297 176.600 0.042 0.000 1.054 202 K CA 2.420 58.693 56.287 -0.023 0.000 0.941 202 K CB -0.612 31.875 32.500 -0.022 0.000 0.720 202 K HN 0.621 nan 8.250 nan 0.000 0.449 203 D N -2.065 118.359 120.400 0.040 0.000 2.427 203 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 203 D C -0.522 175.890 176.300 0.187 0.000 1.157 203 D CA -0.523 53.542 54.000 0.108 0.000 0.828 203 D CB -0.464 40.355 40.800 0.033 0.000 0.974 203 D HN 0.345 nan 8.370 nan 0.000 0.498 204 Y N -0.165 120.086 120.300 -0.081 0.000 4.409 204 Y HA -0.341 4.209 4.550 -0.000 0.000 0.228 204 Y C 1.944 177.759 175.900 -0.142 0.000 1.108 204 Y CA 0.584 58.561 58.100 -0.205 0.000 1.955 204 Y CB -2.608 35.649 38.460 -0.338 0.000 1.615 204 Y HN 0.279 nan 8.280 nan 0.000 0.665 205 S N -1.305 114.409 115.700 0.024 0.000 2.402 205 S HA -0.045 4.424 4.470 -0.000 0.000 0.229 205 S C 0.600 175.203 174.600 0.004 0.000 1.021 205 S CA 1.036 59.256 58.200 0.034 0.000 0.974 205 S CB 0.126 63.338 63.200 0.019 0.000 0.800 205 S HN 0.497 nan 8.310 nan 0.000 0.484 206 N N 0.876 119.545 118.700 -0.052 0.000 2.342 206 N HA 0.574 5.314 4.740 -0.000 0.000 0.293 206 N C -1.743 173.687 175.510 -0.134 0.000 1.026 206 N CA -0.320 52.686 53.050 -0.073 0.000 0.857 206 N CB 2.329 40.777 38.487 -0.065 0.000 1.256 206 N HN 0.037 nan 8.380 nan 0.000 0.484 207 V N 2.113 121.947 119.914 -0.134 0.000 2.686 207 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 207 V C -0.213 175.837 176.094 -0.072 0.000 1.065 207 V CA -0.993 61.210 62.300 -0.162 0.000 0.894 207 V CB 2.318 33.923 31.823 -0.363 0.000 1.004 207 V HN 0.642 nan 8.190 nan 0.000 0.424 208 N N 4.901 123.580 118.700 -0.035 0.000 2.437 208 N HA 0.483 5.223 4.740 -0.000 0.000 0.259 208 N C -1.555 173.997 175.510 0.070 0.000 0.983 208 N CA -0.337 52.719 53.050 0.010 0.000 0.937 208 N CB 1.552 40.041 38.487 0.002 0.000 1.122 208 N HN 0.639 nan 8.380 nan 0.000 0.499 209 L N 3.223 124.506 121.223 0.100 0.000 2.365 209 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 209 L C -1.235 175.756 176.870 0.201 0.000 1.000 209 L CA -0.760 54.182 54.840 0.170 0.000 0.819 209 L CB 1.683 43.856 42.059 0.189 0.000 1.284 209 L HN 0.710 nan 8.230 nan 0.000 0.418 210 H N 3.005 122.152 119.070 0.127 0.000 2.717 210 H HA 0.504 5.060 4.556 -0.000 0.000 0.366 210 H C -1.445 173.972 175.328 0.148 0.000 1.132 210 H CA -0.328 55.792 56.048 0.120 0.000 1.180 210 H CB 1.948 31.782 29.762 0.119 0.000 1.678 210 H HN 0.598 nan 8.280 nan 0.000 0.537 211 E N 2.727 122.725 120.200 -0.336 0.000 2.356 211 E HA 0.260 4.610 4.350 -0.000 0.000 0.275 211 E C -1.603 174.903 176.600 -0.156 0.000 0.904 211 E CA -0.970 55.360 56.400 -0.117 0.000 0.757 211 E CB 1.694 31.392 29.700 -0.003 0.000 1.232 211 E HN 0.865 nan 8.360 nan 0.000 0.442 212 H N 0.096 119.190 119.070 0.040 0.000 2.806 212 H HA 0.856 5.411 4.556 -0.000 0.000 0.367 212 H C -1.668 173.737 175.328 0.127 0.000 1.136 212 H CA -0.786 55.304 56.048 0.070 0.000 1.178 212 H CB 1.905 31.726 29.762 0.098 0.000 1.718 212 H HN 0.494 nan 8.280 nan 0.000 0.540 213 A N 2.265 125.197 122.820 0.186 0.000 2.520 213 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 213 A C -1.482 176.131 177.584 0.049 0.000 1.051 213 A CA -0.926 51.140 52.037 0.048 0.000 0.690 213 A CB 1.592 20.578 19.000 -0.022 0.000 1.281 213 A HN 0.740 nan 8.150 nan 0.000 0.402 214 E N 0.556 120.755 120.200 -0.001 0.000 2.275 214 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 214 E C -0.360 176.215 176.600 -0.042 0.000 0.882 214 E CA -0.339 56.066 56.400 0.008 0.000 0.758 214 E CB 2.040 31.789 29.700 0.081 0.000 1.195 214 E HN 0.994 nan 8.360 nan 0.000 0.419 215 A N 2.777 125.472 122.820 -0.209 0.000 2.316 215 A HA 0.748 5.068 4.320 -0.000 0.000 0.284 215 A C -0.666 176.890 177.584 -0.046 0.000 1.115 215 A CA -0.250 51.600 52.037 -0.313 0.000 0.812 215 A CB 0.038 18.423 19.000 -1.025 0.000 1.064 215 A HN 0.850 nan 8.150 nan 0.000 0.489 216 H N -2.167 116.902 119.070 -0.001 0.000 3.017 216 H HA 0.598 5.154 4.556 -0.000 0.000 0.346 216 H C 0.123 175.560 175.328 0.181 0.000 1.286 216 H CA -0.128 55.960 56.048 0.066 0.000 1.120 216 H CB 0.821 30.628 29.762 0.075 0.000 1.860 216 H HN 0.216 nan 8.280 nan 0.000 0.542 217 S N -0.239 115.607 115.700 0.244 0.000 2.421 217 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 217 S C 0.120 174.953 174.600 0.390 0.000 1.035 217 S CA 0.471 58.770 58.200 0.166 0.000 0.953 217 S CB 0.045 63.283 63.200 0.064 0.000 0.810 217 S HN 0.546 nan 8.310 nan 0.000 0.497 218 E N 0.592 121.050 120.200 0.430 0.000 2.244 218 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 218 E C -0.703 176.017 176.600 0.200 0.000 0.914 218 E CA -0.420 56.172 56.400 0.320 0.000 0.794 218 E CB 1.789 31.592 29.700 0.172 0.000 1.210 218 E HN 0.146 nan 8.360 nan 0.000 0.414 219 L N 0.000 121.211 121.223 -0.020 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 219 L CB 0.000 41.864 42.059 -0.324 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502