REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gx2_1_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 HAEAHSE 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 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.247 58.200 0.079 0.000 1.107 2 S CB 0.000 63.276 63.200 0.127 0.000 0.593 3 V N 1.615 121.570 119.914 0.069 0.000 3.306 3 V HA 0.427 4.547 4.120 0.000 0.000 0.264 3 V C 0.627 176.722 176.094 0.002 0.000 1.149 3 V CA 0.430 62.752 62.300 0.037 0.000 1.143 3 V CB -0.468 31.386 31.823 0.053 0.000 0.767 3 V HN 0.696 nan 8.190 nan 0.000 0.476 4 I N 2.871 123.468 120.570 0.045 0.000 2.322 4 I HA 0.431 4.601 4.170 0.000 0.000 0.292 4 I C 0.224 176.428 176.117 0.145 0.000 1.060 4 I CA -0.032 61.270 61.300 0.004 0.000 1.309 4 I CB 0.423 38.389 38.000 -0.057 0.000 1.415 4 I HN 0.257 nan 8.210 nan 0.000 0.492 5 K N 8.053 128.504 120.400 0.085 0.000 2.095 5 K HA 0.417 4.737 4.320 0.000 0.000 0.252 5 K C -1.650 175.094 176.600 0.239 0.000 0.977 5 K CA -1.990 54.395 56.287 0.163 0.000 0.900 5 K CB 0.800 33.342 32.500 0.071 0.000 1.060 5 K HN 0.082 nan 8.250 nan 0.000 0.449 6 P HA -0.103 nan 4.420 nan 0.000 0.218 6 P C -0.579 176.849 177.300 0.213 0.000 1.148 6 P CA 1.428 64.715 63.100 0.312 0.000 0.822 6 P CB 0.373 32.193 31.700 0.200 0.000 0.784 7 D N -0.434 120.058 120.400 0.153 0.000 2.505 7 D HA 0.330 4.970 4.640 0.000 0.000 0.250 7 D C 0.008 176.379 176.300 0.118 0.000 1.164 7 D CA -0.028 54.053 54.000 0.134 0.000 0.870 7 D CB 1.441 42.298 40.800 0.094 0.000 1.160 7 D HN 0.028 nan 8.370 nan 0.000 0.549 8 M N 0.975 120.681 119.600 0.177 0.000 2.690 8 M HA 0.413 4.893 4.480 0.000 0.000 0.302 8 M C -0.116 176.304 176.300 0.200 0.000 1.234 8 M CA -0.794 54.598 55.300 0.154 0.000 0.853 8 M CB 2.901 35.594 32.600 0.154 0.000 1.748 8 M HN -0.126 nan 8.290 nan 0.000 0.469 9 K N 0.810 121.286 120.400 0.126 0.000 2.211 9 K HA 0.830 5.150 4.320 0.000 0.000 0.237 9 K C -1.255 175.445 176.600 0.167 0.000 1.002 9 K CA -0.679 55.671 56.287 0.106 0.000 0.885 9 K CB 2.017 34.531 32.500 0.024 0.000 1.136 9 K HN 0.502 nan 8.250 nan 0.000 0.448 10 I N 1.236 121.842 120.570 0.060 0.000 2.619 10 I HA 0.347 4.517 4.170 0.000 0.000 0.292 10 I C -0.822 175.217 176.117 -0.130 0.000 1.100 10 I CA -0.942 60.332 61.300 -0.042 0.000 1.043 10 I CB 1.908 39.846 38.000 -0.103 0.000 1.239 10 I HN 0.216 nan 8.210 nan 0.000 0.420 11 K N 6.300 126.576 120.400 -0.207 0.000 2.507 11 K HA 0.750 5.070 4.320 0.000 0.000 0.251 11 K C -1.473 175.017 176.600 -0.184 0.000 0.943 11 K CA -0.640 55.565 56.287 -0.136 0.000 0.794 11 K CB 2.827 35.291 32.500 -0.059 0.000 1.188 11 K HN 0.568 nan 8.250 nan 0.000 0.428 12 L N -0.623 120.553 121.223 -0.078 0.000 2.469 12 L HA 0.713 5.053 4.340 0.000 0.000 0.256 12 L C -1.036 175.901 176.870 0.112 0.000 1.006 12 L CA -0.855 54.013 54.840 0.046 0.000 0.832 12 L CB 2.167 44.316 42.059 0.150 0.000 1.421 12 L HN 0.578 nan 8.230 nan 0.000 0.410 13 R N 2.361 122.960 120.500 0.165 0.000 2.522 13 R HA 0.739 5.079 4.340 0.000 0.000 0.283 13 R C -1.835 174.573 176.300 0.179 0.000 1.074 13 R CA -0.649 55.542 56.100 0.152 0.000 0.925 13 R CB 1.795 32.150 30.300 0.091 0.000 1.205 13 R HN 1.016 nan 8.270 nan 0.000 0.436 14 M N 3.663 123.396 119.600 0.222 0.000 2.311 14 M HA 0.432 4.912 4.480 0.000 0.000 0.325 14 M C -1.410 174.920 176.300 0.051 0.000 1.061 14 M CA -0.307 55.097 55.300 0.174 0.000 0.957 14 M CB 1.895 34.681 32.600 0.309 0.000 1.646 14 M HN 0.643 nan 8.290 nan 0.000 0.434 15 E N 2.991 123.155 120.200 -0.060 0.000 2.210 15 E HA 0.761 5.111 4.350 0.000 0.000 0.266 15 E C -0.642 175.770 176.600 -0.314 0.000 0.883 15 E CA -0.728 55.561 56.400 -0.186 0.000 0.761 15 E CB 2.438 32.072 29.700 -0.111 0.000 1.156 15 E HN 0.951 nan 8.360 nan 0.000 0.412 16 G N 0.888 109.282 108.800 -0.676 0.000 2.634 16 G HA2 0.754 4.714 3.960 0.000 0.000 0.309 16 G HA3 0.754 4.714 3.960 0.000 0.000 0.309 16 G C -1.762 172.756 174.900 -0.637 0.000 1.299 16 G CA -0.179 44.558 45.100 -0.604 0.000 0.798 16 G HN 0.588 nan 8.290 nan 0.000 0.490 17 A N -1.389 121.378 122.820 -0.088 0.000 2.589 17 A HA 0.747 5.067 4.320 0.000 0.000 0.296 17 A C -1.705 176.096 177.584 0.362 0.000 1.062 17 A CA -0.441 51.717 52.037 0.203 0.000 0.686 17 A CB 1.828 20.870 19.000 0.071 0.000 1.282 17 A HN 1.598 nan 8.150 nan 0.000 0.404 18 V N 2.453 122.574 119.914 0.346 0.000 2.525 18 V HA 0.409 4.529 4.120 0.000 0.000 0.299 18 V C -0.070 176.127 176.094 0.173 0.000 1.034 18 V CA -0.569 61.802 62.300 0.119 0.000 0.863 18 V CB 1.372 32.911 31.823 -0.474 0.000 0.999 18 V HN 1.015 nan 8.190 nan 0.000 0.423 19 N N 3.821 122.622 118.700 0.168 0.000 2.708 19 N HA -0.214 4.526 4.740 0.000 0.000 0.249 19 N C 1.176 176.773 175.510 0.146 0.000 1.097 19 N CA 1.904 55.043 53.050 0.148 0.000 0.710 19 N CB -1.115 37.460 38.487 0.146 0.000 1.032 19 N HN 1.568 nan 8.380 nan 0.000 0.551 20 G N -1.206 107.680 108.800 0.143 0.000 2.179 20 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 20 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 20 G C -0.209 174.794 174.900 0.172 0.000 0.977 20 G CA 0.554 45.729 45.100 0.125 0.000 0.641 20 G HN 0.881 nan 8.290 nan 0.000 0.533 21 H N 2.439 121.596 119.070 0.146 0.000 2.705 21 H HA 0.459 5.015 4.556 -0.000 0.000 0.291 21 H C -2.332 173.164 175.328 0.280 0.000 1.085 21 H CA -1.121 55.041 56.048 0.191 0.000 1.357 21 H CB 1.651 31.541 29.762 0.213 0.000 1.419 21 H HN 0.265 nan 8.280 nan 0.000 0.462 22 P HA 0.165 nan 4.420 nan 0.000 0.274 22 P C -0.976 176.247 177.300 -0.128 0.000 1.237 22 P CA -0.083 62.934 63.100 -0.138 0.000 0.793 22 P CB 0.988 32.618 31.700 -0.117 0.000 0.977 23 F N -1.948 117.956 119.950 -0.076 0.000 2.773 23 F HA 0.793 5.320 4.527 -0.000 0.000 0.314 23 F C -2.170 173.669 175.800 0.066 0.000 1.160 23 F CA -1.404 56.604 58.000 0.013 0.000 0.920 23 F CB 0.745 39.839 39.000 0.156 0.000 1.323 23 F HN 0.515 nan 8.300 nan 0.000 0.457 24 A N 1.790 124.759 122.820 0.249 0.000 2.488 24 A HA 0.844 5.164 4.320 0.000 0.000 0.298 24 A C -1.757 175.998 177.584 0.285 0.000 1.044 24 A CA -0.644 51.485 52.037 0.153 0.000 0.693 24 A CB 1.314 20.353 19.000 0.065 0.000 1.272 24 A HN 0.835 nan 8.150 nan 0.000 0.402 25 I N 1.294 122.046 120.570 0.304 0.000 2.582 25 I HA 0.437 4.607 4.170 0.000 0.000 0.292 25 I C -0.288 175.960 176.117 0.218 0.000 1.066 25 I CA -0.296 61.184 61.300 0.300 0.000 1.053 25 I CB 2.479 40.754 38.000 0.459 0.000 1.241 25 I HN 0.754 nan 8.210 nan 0.000 0.421 26 E N 2.661 122.935 120.200 0.124 0.000 2.263 26 E HA 0.818 5.168 4.350 0.000 0.000 0.264 26 E C -0.589 176.015 176.600 0.005 0.000 0.923 26 E CA -0.881 55.565 56.400 0.076 0.000 0.802 26 E CB 2.831 32.565 29.700 0.056 0.000 1.228 26 E HN 0.781 nan 8.360 nan 0.000 0.417 27 G N -0.186 108.606 108.800 -0.013 0.000 2.673 27 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 27 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 27 G C -1.365 173.499 174.900 -0.060 0.000 1.450 27 G CA -0.565 44.496 45.100 -0.065 0.000 0.837 27 G HN 0.426 nan 8.290 nan 0.000 0.505 28 V N -1.484 118.389 119.914 -0.068 0.000 2.876 28 V HA 1.073 5.193 4.120 0.000 0.000 0.312 28 V C 0.241 176.289 176.094 -0.077 0.000 1.085 28 V CA 0.071 62.331 62.300 -0.067 0.000 0.945 28 V CB 1.412 33.208 31.823 -0.045 0.000 1.017 28 V HN 1.961 nan 8.190 nan 0.000 0.428 29 G N 2.343 111.096 108.800 -0.078 0.000 2.682 29 G HA2 0.831 4.791 3.960 0.000 0.000 0.303 29 G HA3 0.831 4.791 3.960 0.000 0.000 0.303 29 G C -1.437 173.423 174.900 -0.067 0.000 1.341 29 G CA -0.293 44.752 45.100 -0.093 0.000 0.784 29 G HN 1.879 nan 8.290 nan 0.000 0.497 30 L N -3.040 118.123 121.223 -0.100 0.000 2.622 30 L HA 0.999 5.339 4.340 0.000 0.000 0.258 30 L C -0.223 176.573 176.870 -0.123 0.000 0.996 30 L CA -0.716 54.098 54.840 -0.042 0.000 0.858 30 L CB 1.768 43.819 42.059 -0.013 0.000 1.449 30 L HN 1.487 nan 8.230 nan 0.000 0.411 31 G N 0.741 109.546 108.800 0.008 0.000 2.600 31 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 31 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 31 G C -2.069 173.026 174.900 0.325 0.000 1.408 31 G CA -0.906 44.191 45.100 -0.004 0.000 0.782 31 G HN 0.573 nan 8.290 nan 0.000 0.482 32 K N 1.395 121.993 120.400 0.330 0.000 2.527 32 K HA 0.326 4.646 4.320 0.000 0.000 0.240 32 K C -2.069 174.722 176.600 0.319 0.000 0.989 32 K CA -1.669 54.796 56.287 0.297 0.000 0.985 32 K CB 3.006 35.627 32.500 0.202 0.000 1.221 32 K HN 0.065 nan 8.250 nan 0.000 0.458 33 P HA -0.185 nan 4.420 nan 0.000 0.216 33 P C 0.499 177.683 177.300 -0.195 0.000 1.157 33 P CA 1.398 64.370 63.100 -0.213 0.000 0.880 33 P CB 0.115 31.466 31.700 -0.582 0.000 0.791 34 F N -0.711 119.308 119.950 0.115 0.000 2.502 34 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 34 F C 2.028 177.905 175.800 0.129 0.000 1.111 34 F CA 0.918 58.985 58.000 0.112 0.000 1.445 34 F CB -0.527 38.524 39.000 0.085 0.000 1.081 34 F HN -0.017 nan 8.300 nan 0.000 0.558 35 E N -0.474 119.890 120.200 0.274 0.000 2.452 35 E HA 0.145 4.495 4.350 0.000 0.000 0.197 35 E C 1.593 178.331 176.600 0.230 0.000 1.022 35 E CA 0.416 56.947 56.400 0.219 0.000 0.890 35 E CB 0.221 30.021 29.700 0.166 0.000 0.918 35 E HN 0.332 nan 8.360 nan 0.000 0.496 36 G N 2.398 111.344 108.800 0.243 0.000 2.198 36 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 36 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 36 G C -0.124 174.957 174.900 0.303 0.000 1.025 36 G CA 0.536 45.799 45.100 0.271 0.000 0.769 36 G HN 0.120 nan 8.290 nan 0.000 0.507 37 K N -0.150 120.389 120.400 0.232 0.000 2.316 37 K HA 0.670 4.990 4.320 0.000 0.000 0.251 37 K C 0.135 176.735 176.600 -0.001 0.000 0.934 37 K CA -0.714 55.644 56.287 0.118 0.000 0.802 37 K CB 1.744 34.265 32.500 0.034 0.000 1.171 37 K HN 0.575 nan 8.250 nan 0.000 0.426 38 Q N -0.561 119.163 119.800 -0.126 0.000 2.522 38 Q HA 0.601 4.941 4.340 0.000 0.000 0.285 38 Q C -1.533 174.267 176.000 -0.333 0.000 0.982 38 Q CA -1.097 54.488 55.803 -0.362 0.000 0.805 38 Q CB 2.031 30.308 28.738 -0.768 0.000 1.457 38 Q HN 0.598 nan 8.270 nan 0.000 0.394 39 S N 0.940 116.396 115.700 -0.405 0.000 2.537 39 S HA 0.863 5.333 4.470 0.000 0.000 0.270 39 S C -0.617 173.791 174.600 -0.319 0.000 1.142 39 S CA -0.842 57.022 58.200 -0.560 0.000 0.870 39 S CB 1.567 64.229 63.200 -0.896 0.000 1.112 39 S HN 0.911 nan 8.310 nan 0.000 0.466 40 M N 0.329 119.788 119.600 -0.235 0.000 2.578 40 M HA 0.666 5.146 4.480 0.000 0.000 0.276 40 M C -2.366 173.878 176.300 -0.095 0.000 1.245 40 M CA -0.647 54.571 55.300 -0.136 0.000 0.871 40 M CB 2.145 34.685 32.600 -0.099 0.000 1.722 40 M HN 0.411 nan 8.290 nan 0.000 0.473 41 D N 3.047 123.396 120.400 -0.085 0.000 2.344 41 D HA 0.653 5.293 4.640 0.000 0.000 0.239 41 D C -1.239 175.005 176.300 -0.093 0.000 1.064 41 D CA -0.162 53.797 54.000 -0.069 0.000 0.829 41 D CB 2.382 43.152 40.800 -0.050 0.000 1.129 41 D HN 0.549 nan 8.370 nan 0.000 0.506 42 L N 1.944 123.102 121.223 -0.108 0.000 2.329 42 L HA 0.483 4.823 4.340 0.000 0.000 0.279 42 L C 0.272 177.114 176.870 -0.046 0.000 1.014 42 L CA -0.684 54.074 54.840 -0.136 0.000 0.814 42 L CB 1.654 43.556 42.059 -0.262 0.000 1.257 42 L HN -0.034 nan 8.230 nan 0.000 0.424 43 K N 2.145 122.542 120.400 -0.006 0.000 2.426 43 K HA 0.475 4.795 4.320 0.000 0.000 0.254 43 K C -1.220 175.437 176.600 0.095 0.000 0.936 43 K CA -0.799 55.510 56.287 0.037 0.000 0.801 43 K CB 2.715 35.227 32.500 0.021 0.000 1.139 43 K HN 0.218 nan 8.250 nan 0.000 0.424 44 V N 4.828 124.818 119.914 0.126 0.000 2.446 44 V HA 0.009 4.129 4.120 0.000 0.000 0.276 44 V C 0.974 177.144 176.094 0.127 0.000 1.030 44 V CA 0.225 62.626 62.300 0.168 0.000 1.033 44 V CB 0.639 32.562 31.823 0.166 0.000 0.993 44 V HN 0.696 nan 8.190 nan 0.000 0.477 45 K N 3.158 123.640 120.400 0.137 0.000 2.276 45 K HA 0.276 4.596 4.320 0.000 0.000 0.198 45 K C 0.387 177.047 176.600 0.100 0.000 1.052 45 K CA 0.522 56.868 56.287 0.100 0.000 0.984 45 K CB 0.714 33.266 32.500 0.087 0.000 0.836 45 K HN 0.718 nan 8.250 nan 0.000 0.490 46 E N -1.190 119.090 120.200 0.134 0.000 2.383 46 E HA 0.433 4.783 4.350 0.000 0.000 0.275 46 E C -0.244 176.462 176.600 0.178 0.000 0.918 46 E CA -0.303 56.169 56.400 0.121 0.000 0.764 46 E CB 2.099 31.849 29.700 0.083 0.000 1.252 46 E HN 0.158 nan 8.360 nan 0.000 0.449 47 G N 1.176 110.062 108.800 0.144 0.000 2.162 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 47 G C 0.458 175.521 174.900 0.273 0.000 0.976 47 G CA -0.041 45.173 45.100 0.190 0.000 0.655 47 G HN 0.734 nan 8.290 nan 0.000 0.533 48 G N 0.350 109.255 108.800 0.174 0.000 2.507 48 G HA2 0.664 4.624 3.960 0.000 0.000 0.271 48 G HA3 0.664 4.624 3.960 0.000 0.000 0.271 48 G C -1.141 173.814 174.900 0.091 0.000 1.189 48 G CA -0.306 44.863 45.100 0.115 0.000 0.859 48 G HN 0.372 nan 8.290 nan 0.000 0.542 49 P HA 0.232 nan 4.420 nan 0.000 0.280 49 P C -0.077 177.182 177.300 -0.068 0.000 1.244 49 P CA -0.420 62.681 63.100 0.001 0.000 0.784 49 P CB 1.263 32.957 31.700 -0.009 0.000 0.913 50 L N 5.518 126.640 121.223 -0.168 0.000 2.513 50 L HA 0.043 4.383 4.340 0.000 0.000 0.272 50 L C -0.893 175.672 176.870 -0.508 0.000 1.187 50 L CA -1.054 53.507 54.840 -0.465 0.000 0.895 50 L CB 0.050 41.591 42.059 -0.864 0.000 1.147 50 L HN 0.326 nan 8.230 nan 0.000 0.483 51 P HA 0.016 nan 4.420 nan 0.000 0.255 51 P C -0.495 176.680 177.300 -0.209 0.000 1.301 51 P CA 0.320 63.244 63.100 -0.294 0.000 0.817 51 P CB -0.067 31.471 31.700 -0.270 0.000 1.259 52 F N -1.916 117.860 119.950 -0.290 0.000 2.640 52 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 52 F C -0.425 175.168 175.800 -0.345 0.000 1.077 52 F CA -2.347 55.459 58.000 -0.323 0.000 0.965 52 F CB 0.367 39.146 39.000 -0.368 0.000 1.351 52 F HN -0.224 nan 8.300 nan 0.000 0.487 53 A N 1.240 123.981 122.820 -0.132 0.000 2.522 53 A HA 0.083 4.403 4.320 0.000 0.000 0.256 53 A C 0.374 177.854 177.584 -0.172 0.000 1.086 53 A CA -0.140 51.757 52.037 -0.234 0.000 0.763 53 A CB -0.914 17.957 19.000 -0.216 0.000 1.024 53 A HN 0.976 nan 8.150 nan 0.000 0.502 54 Y N 1.838 121.832 120.300 -0.510 0.000 2.315 54 Y HA -0.227 4.322 4.550 -0.000 0.000 0.288 54 Y C 1.636 177.491 175.900 -0.075 0.000 1.154 54 Y CA 2.374 60.257 58.100 -0.362 0.000 1.229 54 Y CB 0.182 38.297 38.460 -0.575 0.000 0.980 54 Y HN 0.795 nan 8.280 nan 0.000 0.540 55 D N 0.433 120.867 120.400 0.057 0.000 2.221 55 D HA -0.221 4.419 4.640 0.000 0.000 0.204 55 D C 2.106 178.638 176.300 0.386 0.000 0.982 55 D CA 1.783 55.884 54.000 0.168 0.000 0.857 55 D CB -0.491 40.222 40.800 -0.146 0.000 0.934 55 D HN 0.682 nan 8.370 nan 0.000 0.475 56 I N -2.139 118.577 120.570 0.243 0.000 2.916 56 I HA -0.124 4.046 4.170 0.000 0.000 0.267 56 I C 1.739 178.045 176.117 0.316 0.000 1.263 56 I CA 0.851 62.417 61.300 0.443 0.000 1.471 56 I CB -0.234 37.905 38.000 0.231 0.000 1.089 56 I HN -0.085 nan 8.210 nan 0.000 0.468 57 L N 1.067 122.289 121.223 -0.001 0.000 2.357 57 L HA 0.010 4.350 4.340 0.000 0.000 0.211 57 L C 2.853 179.674 176.870 -0.081 0.000 1.075 57 L CA 1.053 55.688 54.840 -0.342 0.000 0.830 57 L CB -0.846 40.843 42.059 -0.616 0.000 0.996 57 L HN 0.362 nan 8.230 nan 0.000 0.467 58 T N -2.475 112.266 114.554 0.311 0.000 2.699 58 T HA -0.266 4.084 4.350 0.000 0.000 0.268 58 T C 1.849 176.755 174.700 0.343 0.000 1.036 58 T CA 2.101 64.495 62.100 0.490 0.000 1.147 58 T CB -1.076 68.134 68.868 0.571 0.000 0.862 58 T HN 0.452 nan 8.240 nan 0.000 0.446 59 T N -0.649 114.040 114.554 0.224 0.000 3.113 59 T HA 0.123 4.473 4.350 0.000 0.000 0.263 59 T C 1.821 176.589 174.700 0.112 0.000 1.143 59 T CA 0.597 62.753 62.100 0.094 0.000 1.090 59 T CB -0.572 68.297 68.868 0.002 0.000 0.922 59 T HN 0.319 nan 8.240 nan 0.000 0.521 60 V N -0.291 119.707 119.914 0.142 0.000 2.725 60 V HA 0.253 4.373 4.120 0.000 0.000 0.247 60 V C 1.264 177.510 176.094 0.252 0.000 1.058 60 V CA 0.321 62.775 62.300 0.256 0.000 1.080 60 V CB -0.637 31.303 31.823 0.195 0.000 0.713 60 V HN 0.440 nan 8.190 nan 0.000 0.465 66 R N 1.680 122.078 120.500 -0.170 0.000 2.357 66 R HA 0.144 4.484 4.340 0.000 0.000 0.202 66 R C 1.416 177.420 176.300 -0.495 0.000 1.047 66 R CA 0.576 56.300 56.100 -0.628 0.000 1.034 66 R CB -0.408 28.827 30.300 -1.775 0.000 0.875 66 R HN 0.436 nan 8.270 nan 0.000 0.473 67 V N -0.263 119.501 119.914 -0.250 0.000 2.809 67 V HA -0.045 4.075 4.120 0.000 0.000 0.256 67 V C 0.235 176.111 176.094 -0.364 0.000 1.080 67 V CA 1.112 63.257 62.300 -0.260 0.000 1.102 67 V CB -0.241 31.344 31.823 -0.397 0.000 0.705 67 V HN 0.196 nan 8.190 nan 0.000 0.475 68 F N 1.324 121.218 119.950 -0.094 0.000 2.640 68 F HA 0.608 5.135 4.527 -0.000 0.000 0.354 68 F C 0.356 176.159 175.800 0.004 0.000 1.213 68 F CA 0.344 58.324 58.000 -0.034 0.000 1.314 68 F CB -0.028 38.974 39.000 0.003 0.000 1.679 68 F HN 0.152 nan 8.300 nan 0.000 0.622 69 A N 1.683 124.584 122.820 0.135 0.000 2.459 69 A HA 0.418 4.738 4.320 0.000 0.000 0.296 69 A C -0.803 176.891 177.584 0.183 0.000 1.039 69 A CA -1.001 51.107 52.037 0.117 0.000 0.698 69 A CB 1.080 20.119 19.000 0.064 0.000 1.261 69 A HN 0.313 nan 8.150 nan 0.000 0.405 70 K N 2.482 122.959 120.400 0.128 0.000 2.315 70 K HA 0.315 4.635 4.320 0.000 0.000 0.291 70 K C -1.550 175.111 176.600 0.102 0.000 1.074 70 K CA 0.210 56.595 56.287 0.163 0.000 0.936 70 K CB 0.013 32.608 32.500 0.159 0.000 1.049 70 K HN 0.609 nan 8.250 nan 0.000 0.471 71 Y N 5.087 125.440 120.300 0.088 0.000 2.335 71 Y HA 0.267 4.817 4.550 0.000 0.000 0.339 71 Y C -1.810 174.135 175.900 0.074 0.000 0.987 71 Y CA -2.109 56.026 58.100 0.059 0.000 1.140 71 Y CB 1.170 39.651 38.460 0.035 0.000 1.173 71 Y HN 0.636 nan 8.280 nan 0.000 0.486 72 P HA 0.082 nan 4.420 nan 0.000 0.272 72 P C 0.234 177.611 177.300 0.129 0.000 1.230 72 P CA -0.170 63.001 63.100 0.119 0.000 0.788 72 P CB 0.814 32.562 31.700 0.080 0.000 0.949 73 E N 0.575 120.833 120.200 0.096 0.000 2.265 73 E HA -0.188 4.162 4.350 0.000 0.000 0.196 73 E C 0.954 177.592 176.600 0.063 0.000 0.996 73 E CA 1.169 57.615 56.400 0.077 0.000 0.832 73 E CB -0.431 29.302 29.700 0.055 0.000 0.756 73 E HN 0.599 nan 8.360 nan 0.000 0.491 74 N N 0.331 119.068 118.700 0.062 0.000 2.322 74 N HA 0.060 4.800 4.740 0.000 0.000 0.194 74 N C 0.128 175.666 175.510 0.048 0.000 1.126 74 N CA -0.000 53.081 53.050 0.051 0.000 0.845 74 N CB 0.303 38.821 38.487 0.051 0.000 0.976 74 N HN -0.018 nan 8.380 nan 0.000 0.475 75 I N 1.165 121.771 120.570 0.060 0.000 2.436 75 I HA 0.242 4.412 4.170 0.000 0.000 0.289 75 I C -0.276 175.862 176.117 0.034 0.000 1.010 75 I CA -1.400 59.920 61.300 0.034 0.000 1.098 75 I CB 2.308 40.317 38.000 0.016 0.000 1.266 75 I HN -0.151 nan 8.210 nan 0.000 0.434 76 V N 4.747 124.637 119.914 -0.039 0.000 2.540 76 V HA -0.060 4.060 4.120 0.000 0.000 0.297 76 V C 0.326 176.285 176.094 -0.225 0.000 1.024 76 V CA 0.393 62.642 62.300 -0.086 0.000 1.105 76 V CB 0.539 32.325 31.823 -0.063 0.000 0.938 76 V HN 0.661 nan 8.190 nan 0.000 0.482 77 D N 3.761 123.970 120.400 -0.319 0.000 2.479 77 D HA 0.092 4.732 4.640 0.000 0.000 0.218 77 D C 0.571 176.594 176.300 -0.462 0.000 1.131 77 D CA -0.361 53.244 54.000 -0.658 0.000 0.916 77 D CB 0.506 40.984 40.800 -0.536 0.000 1.022 77 D HN 0.586 nan 8.370 nan 0.000 0.515 78 Y N 3.683 123.564 120.300 -0.699 0.000 2.207 78 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 78 Y C 1.098 176.495 175.900 -0.839 0.000 1.156 78 Y CA 1.762 59.400 58.100 -0.771 0.000 1.182 78 Y CB -0.057 37.793 38.460 -1.016 0.000 0.979 78 Y HN 0.322 nan 8.280 nan 0.000 0.521 79 F N 0.020 119.763 119.950 -0.345 0.000 2.118 79 F HA -0.055 4.472 4.527 -0.000 0.000 0.293 79 F C 2.265 177.979 175.800 -0.143 0.000 1.102 79 F CA 1.417 59.179 58.000 -0.397 0.000 1.247 79 F CB -0.770 37.988 39.000 -0.403 0.000 1.017 79 F HN -0.229 nan 8.300 nan 0.000 0.475 80 K N 0.168 120.577 120.400 0.014 0.000 2.209 80 K HA -0.170 4.150 4.320 0.000 0.000 0.204 80 K C 1.977 178.624 176.600 0.078 0.000 1.048 80 K CA 1.152 57.485 56.287 0.076 0.000 0.940 80 K CB -0.307 32.167 32.500 -0.043 0.000 0.729 80 K HN 0.420 nan 8.250 nan 0.000 0.451 81 Q N 0.199 119.948 119.800 -0.086 0.000 2.167 81 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 81 Q C 2.184 178.095 176.000 -0.147 0.000 0.970 81 Q CA 1.599 57.330 55.803 -0.121 0.000 0.855 81 Q CB 0.010 28.616 28.738 -0.220 0.000 0.911 81 Q HN 0.344 nan 8.270 nan 0.000 0.438 82 S N -0.233 115.312 115.700 -0.258 0.000 2.442 82 S HA -0.089 4.381 4.470 0.000 0.000 0.236 82 S C 0.531 174.936 174.600 -0.325 0.000 1.007 82 S CA 0.278 58.261 58.200 -0.362 0.000 0.965 82 S CB -0.265 62.630 63.200 -0.509 0.000 0.773 82 S HN 0.100 nan 8.310 nan 0.000 0.504 83 F N 2.615 122.576 119.950 0.019 0.000 2.378 83 F HA 0.393 4.920 4.527 -0.000 0.000 0.319 83 F C -0.893 174.919 175.800 0.021 0.000 1.155 83 F CA -2.206 55.831 58.000 0.061 0.000 1.157 83 F CB 0.443 39.512 39.000 0.114 0.000 1.252 83 F HN -0.095 nan 8.300 nan 0.000 0.550 84 P HA -0.095 nan 4.420 nan 0.000 0.230 84 P C 0.593 178.004 177.300 0.184 0.000 1.158 84 P CA 1.130 64.394 63.100 0.274 0.000 0.769 84 P CB 0.230 32.016 31.700 0.144 0.000 0.807 85 E N 0.444 120.661 120.200 0.029 0.000 2.085 85 E HA 0.085 4.435 4.350 0.000 0.000 0.194 85 E C 1.465 177.989 176.600 -0.126 0.000 0.994 85 E CA 1.475 57.852 56.400 -0.039 0.000 0.801 85 E CB -0.853 28.806 29.700 -0.069 0.000 0.743 85 E HN 0.375 nan 8.360 nan 0.000 0.453 86 G N -0.878 107.662 108.800 -0.433 0.000 2.582 86 G HA2 -0.053 3.907 3.960 0.000 0.000 0.222 86 G HA3 -0.053 3.907 3.960 0.000 0.000 0.222 86 G C -0.926 173.785 174.900 -0.315 0.000 1.311 86 G CA -0.424 44.226 45.100 -0.750 0.000 0.915 86 G HN 0.394 nan 8.290 nan 0.000 0.528 87 Y N -1.970 118.147 120.300 -0.305 0.000 2.689 87 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 87 Y C -0.091 175.841 175.900 0.053 0.000 1.208 87 Y CA -0.472 57.581 58.100 -0.079 0.000 1.055 87 Y CB 0.936 39.400 38.460 0.008 0.000 1.304 87 Y HN 1.919 nan 8.280 nan 0.000 0.455 88 S N 1.064 116.788 115.700 0.040 0.000 2.632 88 S HA 0.851 5.321 4.470 0.000 0.000 0.289 88 S C -1.513 173.210 174.600 0.204 0.000 1.115 88 S CA -0.621 57.516 58.200 -0.106 0.000 0.889 88 S CB 2.177 65.321 63.200 -0.093 0.000 1.116 88 S HN 1.461 nan 8.310 nan 0.000 0.486 89 W N 0.066 121.367 121.300 0.001 0.000 3.107 89 W HA 0.768 5.428 4.660 0.000 0.000 0.331 89 W C -1.617 174.841 176.519 -0.103 0.000 1.204 89 W CA -0.796 56.548 57.345 -0.002 0.000 1.184 89 W CB 0.832 30.328 29.460 0.061 0.000 1.421 89 W HN 0.746 nan 8.180 nan 0.000 0.544 90 E N 1.904 122.278 120.200 0.290 0.000 2.288 90 E HA 0.645 4.995 4.350 0.000 0.000 0.268 90 E C -1.176 175.521 176.600 0.161 0.000 0.885 90 E CA -1.116 55.373 56.400 0.149 0.000 0.767 90 E CB 3.493 33.197 29.700 0.007 0.000 1.220 90 E HN 0.397 nan 8.360 nan 0.000 0.427 91 R N 1.046 121.610 120.500 0.106 0.000 2.604 91 R HA 0.373 4.713 4.340 0.000 0.000 0.270 91 R C -1.705 174.511 176.300 -0.140 0.000 1.052 91 R CA -0.496 55.566 56.100 -0.064 0.000 0.902 91 R CB 1.700 31.919 30.300 -0.135 0.000 1.233 91 R HN 0.688 nan 8.270 nan 0.000 0.455 92 S N 3.859 119.450 115.700 -0.182 0.000 2.473 92 S HA 0.576 5.046 4.470 0.000 0.000 0.307 92 S C -0.356 174.102 174.600 -0.237 0.000 1.094 92 S CA -0.912 57.181 58.200 -0.178 0.000 1.070 92 S CB 1.469 64.598 63.200 -0.118 0.000 1.019 92 S HN 0.562 nan 8.310 nan 0.000 0.480 93 M N 3.393 122.844 119.600 -0.248 0.000 2.046 93 M HA 0.348 4.828 4.480 0.000 0.000 0.309 93 M C -0.383 175.830 176.300 -0.145 0.000 0.935 93 M CA -0.175 54.957 55.300 -0.280 0.000 0.915 93 M CB 1.171 33.524 32.600 -0.411 0.000 1.474 93 M HN 0.831 nan 8.290 nan 0.000 0.415 94 N N 2.455 121.075 118.700 -0.133 0.000 2.500 94 N HA 0.309 5.049 4.740 0.000 0.000 0.236 94 N C -1.520 173.912 175.510 -0.130 0.000 1.022 94 N CA -0.403 52.599 53.050 -0.080 0.000 0.935 94 N CB 0.768 39.225 38.487 -0.051 0.000 1.147 94 N HN 0.426 nan 8.380 nan 0.000 0.512 95 Y N 1.153 121.448 120.300 -0.009 0.000 2.304 95 Y HA 0.037 4.587 4.550 0.000 0.000 0.327 95 Y C 1.831 177.697 175.900 -0.057 0.000 1.209 95 Y CA -0.325 57.733 58.100 -0.070 0.000 1.299 95 Y CB 0.865 39.322 38.460 -0.004 0.000 1.249 95 Y HN 0.584 nan 8.280 nan 0.000 0.519 96 E N -0.093 120.136 120.200 0.049 0.000 2.265 96 E HA -0.224 4.126 4.350 0.000 0.000 0.196 96 E C 0.338 177.031 176.600 0.155 0.000 0.996 96 E CA 1.546 58.000 56.400 0.090 0.000 0.832 96 E CB -0.194 29.557 29.700 0.084 0.000 0.756 96 E HN 0.764 nan 8.360 nan 0.000 0.491 97 D N -0.416 120.140 120.400 0.261 0.000 2.325 97 D HA 0.114 4.754 4.640 0.000 0.000 0.225 97 D C 1.275 177.642 176.300 0.112 0.000 1.096 97 D CA 0.399 54.527 54.000 0.213 0.000 0.844 97 D CB 0.477 41.449 40.800 0.287 0.000 0.925 97 D HN 0.352 nan 8.370 nan 0.000 0.513 98 G N -0.632 108.211 108.800 0.072 0.000 2.213 98 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 98 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 98 G C 0.708 175.529 174.900 -0.132 0.000 0.991 98 G CA -0.102 44.990 45.100 -0.014 0.000 0.629 98 G HN 0.782 nan 8.290 nan 0.000 0.517 99 G N 0.458 109.116 108.800 -0.237 0.000 2.365 99 G HA2 0.495 4.455 3.960 0.000 0.000 0.249 99 G HA3 0.495 4.455 3.960 0.000 0.000 0.249 99 G C -0.110 174.503 174.900 -0.478 0.000 1.288 99 G CA 0.188 44.749 45.100 -0.898 0.000 0.887 99 G HN 0.548 nan 8.290 nan 0.000 0.524 100 I N 1.061 121.353 120.570 -0.462 0.000 2.498 100 I HA 0.313 4.483 4.170 0.000 0.000 0.290 100 I C -0.538 175.527 176.117 -0.086 0.000 1.032 100 I CA -0.863 60.355 61.300 -0.137 0.000 1.073 100 I CB 1.437 39.364 38.000 -0.123 0.000 1.251 100 I HN 0.290 nan 8.210 nan 0.000 0.426 101 C N 4.931 124.232 119.300 0.001 0.000 2.369 101 C HA 0.516 4.976 4.460 0.000 0.000 0.322 101 C C 0.128 174.939 174.990 -0.298 0.000 1.258 101 C CA -0.672 58.248 59.018 -0.163 0.000 1.487 101 C CB 0.949 28.655 27.740 -0.056 0.000 2.165 101 C HN 0.646 nan 8.230 nan 0.000 0.483 102 N N 1.742 120.218 118.700 -0.374 0.000 2.399 102 N HA 0.820 5.560 4.740 0.000 0.000 0.295 102 N C -0.543 174.748 175.510 -0.365 0.000 1.048 102 N CA 0.015 52.891 53.050 -0.290 0.000 0.886 102 N CB 1.911 40.279 38.487 -0.198 0.000 1.185 102 N HN 0.908 nan 8.380 nan 0.000 0.487 103 A N 0.434 123.127 122.820 -0.211 0.000 2.556 103 A HA 0.835 5.155 4.320 0.000 0.000 0.294 103 A C -0.634 176.877 177.584 -0.122 0.000 1.091 103 A CA -0.626 51.329 52.037 -0.137 0.000 0.704 103 A CB 1.209 20.227 19.000 0.030 0.000 1.300 103 A HN 0.615 nan 8.150 nan 0.000 0.406 104 T N -1.169 113.193 114.554 -0.320 0.000 2.900 104 T HA 0.710 5.060 4.350 0.000 0.000 0.303 104 T C -0.948 173.238 174.700 -0.856 0.000 1.142 104 T CA -0.730 61.045 62.100 -0.543 0.000 1.007 104 T CB 1.684 70.367 68.868 -0.309 0.000 1.156 104 T HN 0.822 nan 8.240 nan 0.000 0.490 105 N N 0.630 118.619 118.700 -1.185 0.000 2.478 105 N HA 0.306 5.046 4.740 0.000 0.000 0.291 105 N C -2.186 172.898 175.510 -0.711 0.000 1.090 105 N CA -0.447 51.991 53.050 -1.019 0.000 0.911 105 N CB 1.726 39.317 38.487 -1.493 0.000 1.546 105 N HN 0.723 nan 8.380 nan 0.000 0.500 106 D N 4.147 124.321 120.400 -0.378 0.000 2.373 106 D HA 0.359 4.999 4.640 0.000 0.000 0.227 106 D C -0.604 175.609 176.300 -0.145 0.000 1.091 106 D CA -0.204 53.654 54.000 -0.238 0.000 0.840 106 D CB 0.770 41.490 40.800 -0.133 0.000 1.060 106 D HN 0.409 nan 8.370 nan 0.000 0.502 107 I N 3.550 124.009 120.570 -0.185 0.000 2.339 107 I HA 0.299 4.469 4.170 0.000 0.000 0.290 107 I C 0.651 176.874 176.117 0.177 0.000 0.994 107 I CA -0.508 60.811 61.300 0.032 0.000 1.191 107 I CB 1.597 39.547 38.000 -0.084 0.000 1.343 107 I HN 0.328 nan 8.210 nan 0.000 0.458 108 T N 3.632 118.368 114.554 0.302 0.000 2.910 108 T HA 0.755 5.105 4.350 0.000 0.000 0.287 108 T C -0.834 174.110 174.700 0.407 0.000 1.050 108 T CA -0.878 61.400 62.100 0.297 0.000 1.011 108 T CB 2.279 71.242 68.868 0.158 0.000 1.195 108 T HN 0.293 nan 8.240 nan 0.000 0.540 109 L N 1.261 122.667 121.223 0.305 0.000 2.409 109 L HA 0.683 5.023 4.340 0.000 0.000 0.272 109 L C -1.690 175.206 176.870 0.045 0.000 0.980 109 L CA -0.361 54.561 54.840 0.137 0.000 0.826 109 L CB 1.843 43.980 42.059 0.129 0.000 1.268 109 L HN 0.842 nan 8.230 nan 0.000 0.407 110 D N 4.134 124.523 120.400 -0.020 0.000 2.464 110 D HA 0.595 5.235 4.640 0.000 0.000 0.243 110 D C 0.730 176.996 176.300 -0.057 0.000 1.104 110 D CA 0.918 54.907 54.000 -0.018 0.000 0.883 110 D CB 0.987 41.786 40.800 -0.001 0.000 1.050 110 D HN 0.906 nan 8.370 nan 0.000 0.524 111 G N 4.675 113.442 108.800 -0.054 0.000 2.687 111 G HA2 -0.315 3.645 3.960 0.000 0.000 0.303 111 G HA3 -0.315 3.645 3.960 0.000 0.000 0.303 111 G C 0.524 175.354 174.900 -0.117 0.000 1.209 111 G CA 0.592 45.654 45.100 -0.063 0.000 0.968 111 G HN 0.612 nan 8.290 nan 0.000 0.549 112 D N 0.073 120.398 120.400 -0.124 0.000 2.501 112 D HA 0.361 5.001 4.640 0.000 0.000 0.224 112 D C 0.369 176.535 176.300 -0.224 0.000 1.202 112 D CA 0.565 54.462 54.000 -0.171 0.000 0.829 112 D CB -0.282 40.468 40.800 -0.084 0.000 1.023 112 D HN 0.743 nan 8.370 nan 0.000 0.499 113 C N 1.360 120.530 119.300 -0.217 0.000 2.340 113 C HA 0.558 5.018 4.460 0.000 0.000 0.323 113 C C -0.682 174.199 174.990 -0.182 0.000 1.260 113 C CA -0.702 58.220 59.018 -0.160 0.000 1.464 113 C CB -0.791 26.912 27.740 -0.062 0.000 2.156 113 C HN 0.220 nan 8.230 nan 0.000 0.476 114 Y N 5.181 125.493 120.300 0.020 0.000 2.346 114 Y HA 0.526 5.076 4.550 0.000 0.000 0.330 114 Y C 0.743 176.645 175.900 0.003 0.000 1.178 114 Y CA -0.004 58.148 58.100 0.087 0.000 1.331 114 Y CB 0.591 39.192 38.460 0.235 0.000 1.253 114 Y HN 0.479 nan 8.280 nan 0.000 0.529 115 I N 4.175 124.907 120.570 0.271 0.000 2.389 115 I HA 0.230 4.400 4.170 0.000 0.000 0.288 115 I C -1.262 175.070 176.117 0.358 0.000 0.999 115 I CA -0.981 60.415 61.300 0.159 0.000 1.129 115 I CB 0.960 39.033 38.000 0.121 0.000 1.288 115 I HN 0.413 nan 8.210 nan 0.000 0.444 116 Y N 3.993 124.368 120.300 0.125 0.000 2.341 116 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 116 Y C 0.173 176.094 175.900 0.035 0.000 1.014 116 Y CA -1.755 56.390 58.100 0.076 0.000 1.111 116 Y CB 1.233 39.763 38.460 0.116 0.000 1.194 116 Y HN 0.497 nan 8.280 nan 0.000 0.462 117 E N 4.281 124.558 120.200 0.129 0.000 2.149 117 E HA 0.502 4.852 4.350 0.000 0.000 0.255 117 E C -1.425 175.153 176.600 -0.037 0.000 0.888 117 E CA -0.219 56.207 56.400 0.042 0.000 0.742 117 E CB 0.536 30.237 29.700 0.001 0.000 1.164 117 E HN 0.649 nan 8.360 nan 0.000 0.422 118 I N 3.386 123.955 120.570 -0.000 0.000 2.441 118 I HA 0.450 4.620 4.170 0.000 0.000 0.295 118 I C -0.141 175.941 176.117 -0.058 0.000 0.994 118 I CA -0.964 60.296 61.300 -0.067 0.000 1.144 118 I CB 1.696 39.709 38.000 0.022 0.000 1.314 118 I HN 0.327 nan 8.210 nan 0.000 0.445 119 R N 5.354 125.793 120.500 -0.101 0.000 2.599 119 R HA 0.591 4.931 4.340 0.000 0.000 0.295 119 R C -2.000 174.296 176.300 -0.008 0.000 0.963 119 R CA -0.530 55.527 56.100 -0.072 0.000 0.883 119 R CB 1.234 31.471 30.300 -0.106 0.000 1.171 119 R HN 0.473 nan 8.270 nan 0.000 0.450 120 F N 3.375 123.238 119.950 -0.145 0.000 2.557 120 F HA 0.507 5.034 4.527 -0.000 0.000 0.316 120 F C -1.483 174.278 175.800 -0.066 0.000 1.141 120 F CA -0.581 57.368 58.000 -0.084 0.000 0.922 120 F CB 1.985 40.970 39.000 -0.025 0.000 1.194 120 F HN 0.536 nan 8.300 nan 0.000 0.443 121 D N 4.600 124.749 120.400 -0.418 0.000 2.736 121 D HA 0.383 5.023 4.640 0.000 0.000 0.243 121 D C -0.674 175.468 176.300 -0.263 0.000 1.304 121 D CA -0.391 53.493 54.000 -0.193 0.000 0.934 121 D CB 2.123 42.847 40.800 -0.127 0.000 1.382 121 D HN 0.777 nan 8.370 nan 0.000 0.571 122 G N 0.525 109.311 108.800 -0.023 0.000 2.452 122 G HA2 0.650 4.610 3.960 0.000 0.000 0.324 122 G HA3 0.650 4.610 3.960 0.000 0.000 0.324 122 G C -0.158 174.820 174.900 0.129 0.000 1.214 122 G CA -0.586 44.580 45.100 0.110 0.000 0.947 122 G HN 0.328 nan 8.290 nan 0.000 0.478 123 V N -0.586 119.329 119.914 0.002 0.000 3.160 123 V HA 0.686 4.806 4.120 0.000 0.000 0.310 123 V C 0.251 176.236 176.094 -0.181 0.000 1.181 123 V CA -1.228 61.057 62.300 -0.025 0.000 1.047 123 V CB 1.814 33.613 31.823 -0.040 0.000 1.068 123 V HN 0.728 nan 8.190 nan 0.000 0.441 124 N N -0.639 118.008 118.700 -0.088 0.000 2.725 124 N HA -0.191 4.549 4.740 0.000 0.000 0.249 124 N C -0.791 174.625 175.510 -0.156 0.000 1.103 124 N CA 1.113 54.096 53.050 -0.112 0.000 0.707 124 N CB -1.452 36.960 38.487 -0.126 0.000 1.043 124 N HN 0.734 nan 8.380 nan 0.000 0.553 125 F N 1.182 121.134 119.950 0.003 0.000 2.445 125 F HA 0.296 4.823 4.527 -0.000 0.000 0.359 125 F C -1.391 174.403 175.800 -0.009 0.000 1.101 125 F CA -1.889 56.106 58.000 -0.009 0.000 1.177 125 F CB 0.525 39.496 39.000 -0.048 0.000 1.110 125 F HN -0.150 nan 8.300 nan 0.000 0.522 126 P HA 0.023 nan 4.420 nan 0.000 0.265 126 P C 0.168 177.508 177.300 0.068 0.000 1.193 126 P CA 0.185 63.336 63.100 0.085 0.000 0.765 126 P CB 0.916 32.654 31.700 0.063 0.000 0.823 127 A N 3.879 126.725 122.820 0.043 0.000 1.978 127 A HA -0.207 4.113 4.320 0.000 0.000 0.220 127 A C 1.527 179.110 177.584 -0.002 0.000 1.170 127 A CA 1.884 53.934 52.037 0.022 0.000 0.636 127 A CB -0.976 18.035 19.000 0.018 0.000 0.810 127 A HN 0.704 nan 8.150 nan 0.000 0.448 128 N N -0.025 118.672 118.700 -0.004 0.000 2.270 128 N HA 0.171 4.911 4.740 0.000 0.000 0.198 128 N C 0.685 176.169 175.510 -0.044 0.000 1.117 128 N CA 0.576 53.612 53.050 -0.022 0.000 0.845 128 N CB -0.649 37.830 38.487 -0.015 0.000 0.980 128 N HN 0.255 nan 8.380 nan 0.000 0.486 129 G N 1.337 110.111 108.800 -0.043 0.000 2.599 129 G HA2 0.262 4.222 3.960 0.000 0.000 0.264 129 G HA3 0.262 4.222 3.960 0.000 0.000 0.264 129 G C -1.294 173.495 174.900 -0.185 0.000 1.200 129 G CA -1.117 43.925 45.100 -0.096 0.000 0.896 129 G HN -0.002 nan 8.290 nan 0.000 0.536 130 P HA -0.102 nan 4.420 nan 0.000 0.219 130 P C 1.807 178.905 177.300 -0.337 0.000 1.146 130 P CA 0.650 63.522 63.100 -0.381 0.000 0.808 130 P CB 0.199 31.538 31.700 -0.602 0.000 0.779 131 V N -0.036 119.667 119.914 -0.353 0.000 2.302 131 V HA -0.164 3.956 4.120 0.000 0.000 0.243 131 V C 2.656 178.599 176.094 -0.251 0.000 1.036 131 V CA 1.657 63.745 62.300 -0.355 0.000 1.020 131 V CB -1.035 30.395 31.823 -0.656 0.000 0.657 131 V HN 0.007 nan 8.190 nan 0.000 0.453 132 M N -0.530 118.961 119.600 -0.183 0.000 2.319 132 M HA -0.039 4.441 4.480 0.000 0.000 0.265 132 M C 1.882 178.121 176.300 -0.100 0.000 1.068 132 M CA 1.237 56.476 55.300 -0.103 0.000 1.118 132 M CB -0.991 31.585 32.600 -0.041 0.000 1.395 132 M HN 0.327 nan 8.290 nan 0.000 0.435 133 Q N 0.647 120.376 119.800 -0.117 0.000 2.360 133 Q HA 0.095 4.435 4.340 0.000 0.000 0.202 133 Q C -0.092 175.838 176.000 -0.117 0.000 0.915 133 Q CA 0.050 55.791 55.803 -0.103 0.000 0.943 133 Q CB 0.155 28.836 28.738 -0.095 0.000 1.064 133 Q HN 0.472 nan 8.270 nan 0.000 0.511 134 K N 1.035 121.345 120.400 -0.150 0.000 3.257 134 K HA -0.176 4.144 4.320 0.000 0.000 0.270 134 K C 0.187 176.704 176.600 -0.138 0.000 0.984 134 K CA 0.171 56.360 56.287 -0.164 0.000 0.739 134 K CB -0.519 31.890 32.500 -0.153 0.000 1.351 134 K HN 0.043 nan 8.250 nan 0.000 0.463 135 R N -0.253 120.154 120.500 -0.155 0.000 2.468 135 R HA 0.024 4.364 4.340 0.000 0.000 0.280 135 R C 0.688 176.906 176.300 -0.137 0.000 0.963 135 R CA 0.500 56.521 56.100 -0.132 0.000 1.083 135 R CB 0.254 30.471 30.300 -0.138 0.000 1.200 135 R HN 0.518 nan 8.270 nan 0.000 0.541 136 T N -2.810 111.650 114.554 -0.157 0.000 2.889 136 T HA 0.347 4.697 4.350 0.000 0.000 0.291 136 T C 1.333 175.965 174.700 -0.113 0.000 0.995 136 T CA -0.611 61.397 62.100 -0.153 0.000 1.092 136 T CB 2.005 70.752 68.868 -0.201 0.000 0.954 136 T HN -0.204 nan 8.240 nan 0.000 0.506 137 V N 2.168 122.026 119.914 -0.092 0.000 2.599 137 V HA 0.327 4.447 4.120 0.000 0.000 0.237 137 V C 0.673 176.762 176.094 -0.009 0.000 1.081 137 V CA 1.147 63.425 62.300 -0.036 0.000 1.107 137 V CB -0.579 31.227 31.823 -0.027 0.000 0.808 137 V HN 1.161 nan 8.190 nan 0.000 0.486 138 K N -1.970 118.415 120.400 -0.024 0.000 2.685 138 K HA 0.223 4.543 4.320 0.000 0.000 0.290 138 K C -2.108 174.523 176.600 0.051 0.000 1.018 138 K CA -0.855 55.458 56.287 0.044 0.000 0.860 138 K CB 0.567 33.157 32.500 0.148 0.000 1.498 138 K HN 0.019 nan 8.250 nan 0.000 0.390 139 W N 1.678 123.088 121.300 0.184 0.000 2.251 139 W HA 0.260 4.920 4.660 -0.000 0.000 0.329 139 W C 0.461 177.087 176.519 0.179 0.000 1.234 139 W CA -0.205 57.244 57.345 0.174 0.000 1.228 139 W CB 0.902 30.456 29.460 0.157 0.000 1.135 139 W HN 0.334 nan 8.180 nan 0.000 0.576 140 E N 2.453 122.905 120.200 0.420 0.000 2.345 140 E HA 0.241 4.591 4.350 0.000 0.000 0.259 140 E C -2.015 174.686 176.600 0.168 0.000 1.117 140 E CA -1.683 54.862 56.400 0.242 0.000 0.913 140 E CB -0.094 29.700 29.700 0.158 0.000 1.057 140 E HN 0.007 nan 8.360 nan 0.000 0.432 141 P HA 0.016 nan 4.420 nan 0.000 0.270 141 P C -0.600 176.691 177.300 -0.015 0.000 1.223 141 P CA 0.164 63.219 63.100 -0.076 0.000 0.785 141 P CB 0.640 32.160 31.700 -0.300 0.000 0.923 142 S N -0.806 114.903 115.700 0.015 0.000 2.671 142 S HA 0.714 5.184 4.470 0.000 0.000 0.277 142 S C -1.161 173.474 174.600 0.059 0.000 1.165 142 S CA -0.632 57.564 58.200 -0.007 0.000 0.822 142 S CB 1.254 64.394 63.200 -0.101 0.000 1.150 142 S HN 0.230 nan 8.310 nan 0.000 0.479 143 T N 1.344 115.928 114.554 0.050 0.000 2.864 143 T HA 0.443 4.793 4.350 0.000 0.000 0.299 143 T C -0.940 173.829 174.700 0.116 0.000 1.011 143 T CA -0.427 61.739 62.100 0.111 0.000 0.975 143 T CB 1.134 70.059 68.868 0.095 0.000 0.962 143 T HN 0.704 nan 8.240 nan 0.000 0.448 144 E N 2.602 122.895 120.200 0.156 0.000 2.283 144 E HA 0.313 4.663 4.350 0.000 0.000 0.278 144 E C -0.738 175.884 176.600 0.035 0.000 1.027 144 E CA -0.753 55.705 56.400 0.096 0.000 0.843 144 E CB 0.547 30.352 29.700 0.176 0.000 1.062 144 E HN 0.161 nan 8.360 nan 0.000 0.401 145 K N 3.755 124.151 120.400 -0.007 0.000 2.263 145 K HA 0.331 4.651 4.320 0.000 0.000 0.272 145 K C -1.159 175.258 176.600 -0.305 0.000 1.033 145 K CA -0.356 55.821 56.287 -0.183 0.000 0.884 145 K CB 0.900 33.403 32.500 0.005 0.000 1.107 145 K HN 0.338 nan 8.250 nan 0.000 0.460 146 L N 4.989 125.800 121.223 -0.687 0.000 2.307 146 L HA 0.556 4.896 4.340 0.000 0.000 0.284 146 L C -0.886 175.600 176.870 -0.640 0.000 1.023 146 L CA -0.789 53.677 54.840 -0.624 0.000 0.810 146 L CB 0.558 42.151 42.059 -0.776 0.000 1.231 146 L HN 0.545 nan 8.230 nan 0.000 0.423 147 Y N 0.712 120.744 120.300 -0.446 0.000 2.552 147 Y HA 0.764 5.314 4.550 0.000 0.000 0.337 147 Y C -0.927 174.893 175.900 -0.133 0.000 1.094 147 Y CA -1.661 56.292 58.100 -0.245 0.000 1.028 147 Y CB 0.659 39.086 38.460 -0.057 0.000 1.321 147 Y HN 0.171 nan 8.280 nan 0.000 0.456 148 V N 3.756 123.662 119.914 -0.013 0.000 2.649 148 V HA 0.582 4.702 4.120 0.000 0.000 0.292 148 V C -0.081 176.017 176.094 0.007 0.000 1.055 148 V CA -0.364 61.889 62.300 -0.078 0.000 1.023 148 V CB 1.246 33.050 31.823 -0.031 0.000 0.992 148 V HN 0.857 nan 8.190 nan 0.000 0.480 149 R N 2.498 122.965 120.500 -0.054 0.000 2.536 149 R HA 0.308 4.648 4.340 0.000 0.000 0.269 149 R C -1.134 175.155 176.300 -0.019 0.000 1.113 149 R CA -0.491 55.611 56.100 0.003 0.000 0.948 149 R CB 1.240 31.559 30.300 0.031 0.000 1.237 149 R HN 0.766 nan 8.270 nan 0.000 0.441 150 D N 3.040 123.442 120.400 0.004 0.000 2.751 150 D HA -0.182 4.458 4.640 0.000 0.000 0.233 150 D C 0.727 177.027 176.300 0.001 0.000 1.149 150 D CA 2.083 56.084 54.000 0.002 0.000 0.682 150 D CB -1.124 39.675 40.800 -0.002 0.000 1.068 150 D HN 1.080 nan 8.370 nan 0.000 0.429 151 G N -2.158 106.644 108.800 0.002 0.000 2.189 151 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 151 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 151 G C 0.510 175.423 174.900 0.021 0.000 0.975 151 G CA 1.389 46.497 45.100 0.013 0.000 0.644 151 G HN 1.311 nan 8.290 nan 0.000 0.537 152 V N -3.200 116.702 119.914 -0.020 0.000 3.145 152 V HA 0.939 5.059 4.120 0.000 0.000 0.311 152 V C 0.002 175.963 176.094 -0.222 0.000 1.238 152 V CA -1.365 60.907 62.300 -0.047 0.000 1.066 152 V CB 1.987 33.812 31.823 0.004 0.000 1.144 152 V HN 0.773 nan 8.190 nan 0.000 0.465 153 L N 1.713 122.706 121.223 -0.382 0.000 2.322 153 L HA 0.706 5.046 4.340 0.000 0.000 0.281 153 L C -0.293 176.430 176.870 -0.244 0.000 1.014 153 L CA -0.200 54.366 54.840 -0.456 0.000 0.815 153 L CB 1.316 42.839 42.059 -0.893 0.000 1.247 153 L HN 0.739 nan 8.230 nan 0.000 0.421 154 K N 3.375 123.515 120.400 -0.434 0.000 2.203 154 K HA 0.818 5.138 4.320 0.000 0.000 0.251 154 K C -0.481 175.873 176.600 -0.410 0.000 0.944 154 K CA -0.652 55.319 56.287 -0.525 0.000 0.829 154 K CB 1.979 33.880 32.500 -0.999 0.000 1.125 154 K HN 0.792 nan 8.250 nan 0.000 0.430 155 G N 1.971 110.657 108.800 -0.190 0.000 2.744 155 G HA2 0.422 4.382 3.960 0.000 0.000 0.286 155 G HA3 0.422 4.382 3.960 0.000 0.000 0.286 155 G C -1.347 173.545 174.900 -0.013 0.000 1.497 155 G CA -0.458 44.636 45.100 -0.010 0.000 1.070 155 G HN 0.329 nan 8.290 nan 0.000 0.539 156 D N 0.458 120.892 120.400 0.057 0.000 2.350 156 D HA 0.635 5.275 4.640 0.000 0.000 0.245 156 D C -0.750 175.571 176.300 0.036 0.000 1.036 156 D CA -0.369 53.676 54.000 0.075 0.000 0.848 156 D CB 2.795 43.683 40.800 0.147 0.000 1.307 156 D HN 0.389 nan 8.370 nan 0.000 0.469 157 V N 1.693 121.601 119.914 -0.009 0.000 2.891 157 V HA 0.369 4.489 4.120 0.000 0.000 0.304 157 V C -1.430 174.549 176.094 -0.191 0.000 1.171 157 V CA -0.774 61.460 62.300 -0.109 0.000 0.943 157 V CB 2.105 33.807 31.823 -0.203 0.000 1.037 157 V HN 0.493 nan 8.190 nan 0.000 0.427 158 N N 7.038 125.647 118.700 -0.151 0.000 2.415 158 N HA 0.462 5.202 4.740 0.000 0.000 0.246 158 N C -0.461 174.920 175.510 -0.216 0.000 1.078 158 N CA -0.430 52.533 53.050 -0.145 0.000 0.942 158 N CB 0.646 39.089 38.487 -0.073 0.000 1.140 158 N HN 0.544 nan 8.380 nan 0.000 0.501 159 M N 1.817 121.232 119.600 -0.308 0.000 2.528 159 M HA 0.639 5.119 4.480 0.000 0.000 0.318 159 M C -0.328 176.028 176.300 0.094 0.000 1.195 159 M CA -0.807 54.332 55.300 -0.269 0.000 1.000 159 M CB 1.582 33.674 32.600 -0.847 0.000 1.615 159 M HN 0.425 nan 8.290 nan 0.000 0.469 160 A N 2.758 125.773 122.820 0.324 0.000 2.459 160 A HA 0.749 5.069 4.320 0.000 0.000 0.296 160 A C -1.493 176.321 177.584 0.382 0.000 1.039 160 A CA -0.651 51.577 52.037 0.317 0.000 0.698 160 A CB 1.288 20.386 19.000 0.162 0.000 1.261 160 A HN 0.800 nan 8.150 nan 0.000 0.405 161 L N 1.946 123.273 121.223 0.174 0.000 2.282 161 L HA 0.474 4.814 4.340 0.000 0.000 0.288 161 L C 0.907 177.815 176.870 0.063 0.000 1.033 161 L CA -0.465 54.339 54.840 -0.059 0.000 0.807 161 L CB 1.864 43.752 42.059 -0.285 0.000 1.209 161 L HN 0.761 nan 8.230 nan 0.000 0.423 162 S N 3.970 119.669 115.700 -0.002 0.000 2.564 162 S HA 0.482 4.952 4.470 0.000 0.000 0.278 162 S C -0.351 174.141 174.600 -0.180 0.000 1.333 162 S CA -0.423 57.636 58.200 -0.235 0.000 1.048 162 S CB 0.269 63.403 63.200 -0.109 0.000 0.900 162 S HN 0.392 nan 8.310 nan 0.000 0.505 163 L N 3.657 124.748 121.223 -0.220 0.000 2.334 163 L HA 0.508 4.848 4.340 0.000 0.000 0.273 163 L C 0.264 177.067 176.870 -0.112 0.000 1.013 163 L CA -1.034 53.724 54.840 -0.138 0.000 0.816 163 L CB 1.403 43.394 42.059 -0.113 0.000 1.278 163 L HN 0.574 nan 8.230 nan 0.000 0.431 164 E N 1.630 121.778 120.200 -0.086 0.000 2.414 164 E HA 0.146 4.496 4.350 0.000 0.000 0.263 164 E C 0.963 177.529 176.600 -0.057 0.000 1.000 164 E CA 0.950 57.314 56.400 -0.060 0.000 0.914 164 E CB 0.932 30.602 29.700 -0.050 0.000 0.948 164 E HN 0.870 nan 8.360 nan 0.000 0.444 165 G N 1.939 110.713 108.800 -0.043 0.000 2.217 165 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 165 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 165 G C 0.552 175.431 174.900 -0.035 0.000 0.990 165 G CA 0.124 45.203 45.100 -0.035 0.000 0.627 165 G HN 1.230 nan 8.290 nan 0.000 0.522 166 G N -1.610 107.158 108.800 -0.054 0.000 2.525 166 G HA2 0.585 4.545 3.960 0.000 0.000 0.685 166 G HA3 0.585 4.545 3.960 0.000 0.000 0.685 166 G C 0.958 175.818 174.900 -0.067 0.000 1.285 166 G CA 0.985 46.053 45.100 -0.053 0.000 0.849 166 G HN 2.615 nan 8.290 nan 0.000 0.653 167 G N 0.115 108.874 108.800 -0.067 0.000 2.760 167 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 167 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 167 G C -0.497 174.281 174.900 -0.203 0.000 1.359 167 G CA 0.635 45.727 45.100 -0.014 0.000 0.861 167 G HN 2.072 nan 8.290 nan 0.000 0.541 168 H N -1.823 117.294 119.070 0.078 0.000 2.865 168 H HA 0.657 5.213 4.556 0.000 0.000 0.372 168 H C -1.055 174.386 175.328 0.189 0.000 1.173 168 H CA -0.401 55.713 56.048 0.111 0.000 1.147 168 H CB 1.886 31.703 29.762 0.092 0.000 1.805 168 H HN 0.762 nan 8.280 nan 0.000 0.553 169 Y N 1.859 122.257 120.300 0.162 0.000 2.338 169 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 169 Y C -0.853 175.176 175.900 0.215 0.000 0.965 169 Y CA -0.986 57.206 58.100 0.154 0.000 1.208 169 Y CB 0.594 39.114 38.460 0.100 0.000 1.132 169 Y HN 0.478 nan 8.280 nan 0.000 0.469 170 R N 4.114 124.624 120.500 0.017 0.000 2.459 170 R HA 0.546 4.886 4.340 0.000 0.000 0.281 170 R C -1.085 175.111 176.300 -0.174 0.000 1.050 170 R CA -0.340 55.738 56.100 -0.037 0.000 1.055 170 R CB 1.316 31.622 30.300 0.010 0.000 1.045 170 R HN 0.794 nan 8.270 nan 0.000 0.495 171 C N 1.957 121.188 119.300 -0.115 0.000 2.782 171 C HA 0.356 4.816 4.460 0.000 0.000 0.328 171 C C -1.554 173.364 174.990 -0.120 0.000 1.145 171 C CA -0.697 58.176 59.018 -0.241 0.000 1.358 171 C CB 1.551 29.021 27.740 -0.449 0.000 1.841 171 C HN 0.708 nan 8.230 nan 0.000 0.477 172 D N 4.284 124.645 120.400 -0.065 0.000 2.303 172 D HA 0.468 5.108 4.640 0.000 0.000 0.236 172 D C -0.644 175.760 176.300 0.173 0.000 1.068 172 D CA 0.048 54.052 54.000 0.007 0.000 0.830 172 D CB 0.943 41.736 40.800 -0.012 0.000 1.109 172 D HN 0.325 nan 8.370 nan 0.000 0.496 173 F N 1.466 121.308 119.950 -0.180 0.000 2.399 173 F HA 0.395 4.922 4.527 0.000 0.000 0.334 173 F C 0.860 176.572 175.800 -0.148 0.000 1.097 173 F CA -0.754 57.129 58.000 -0.194 0.000 1.076 173 F CB 1.169 40.019 39.000 -0.250 0.000 1.162 173 F HN -0.083 nan 8.300 nan 0.000 0.495 174 K N 2.202 122.597 120.400 -0.009 0.000 2.640 174 K HA 0.444 4.764 4.320 0.000 0.000 0.245 174 K C -1.096 175.415 176.600 -0.148 0.000 0.962 174 K CA -0.485 55.771 56.287 -0.052 0.000 0.896 174 K CB 2.016 34.494 32.500 -0.037 0.000 1.147 174 K HN 0.549 nan 8.250 nan 0.000 0.445 175 T N 1.056 115.478 114.554 -0.219 0.000 2.885 175 T HA 0.406 4.756 4.350 0.000 0.000 0.285 175 T C -0.344 174.085 174.700 -0.452 0.000 1.019 175 T CA -0.550 61.312 62.100 -0.396 0.000 1.010 175 T CB 1.762 70.226 68.868 -0.674 0.000 1.022 175 T HN 0.265 nan 8.240 nan 0.000 0.466 176 T N 2.815 117.130 114.554 -0.398 0.000 2.809 176 T HA 0.493 4.843 4.350 0.000 0.000 0.284 176 T C -1.212 173.357 174.700 -0.217 0.000 0.992 176 T CA -0.485 61.450 62.100 -0.274 0.000 0.957 176 T CB 0.258 69.056 68.868 -0.116 0.000 0.942 176 T HN 0.401 nan 8.240 nan 0.000 0.439 177 Y N 2.096 122.452 120.300 0.093 0.000 2.330 177 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 177 Y C 0.689 176.737 175.900 0.248 0.000 1.036 177 Y CA -0.963 57.310 58.100 0.290 0.000 1.125 177 Y CB 1.277 39.902 38.460 0.274 0.000 1.194 177 Y HN 0.332 nan 8.280 nan 0.000 0.469 178 K N 2.519 123.230 120.400 0.519 0.000 2.604 178 K HA 0.680 5.000 4.320 0.000 0.000 0.247 178 K C -0.787 176.007 176.600 0.323 0.000 0.956 178 K CA -0.713 55.789 56.287 0.359 0.000 0.896 178 K CB 1.808 34.423 32.500 0.191 0.000 1.131 178 K HN 0.757 nan 8.250 nan 0.000 0.440 179 A N 2.432 125.371 122.820 0.198 0.000 2.445 179 A HA 0.110 4.430 4.320 0.000 0.000 0.242 179 A C 0.450 178.009 177.584 -0.041 0.000 1.075 179 A CA -0.070 51.919 52.037 -0.081 0.000 0.777 179 A CB 0.266 18.957 19.000 -0.516 0.000 1.013 179 A HN 0.789 nan 8.150 nan 0.000 0.493 180 K N 0.300 120.658 120.400 -0.070 0.000 2.505 180 K HA 0.039 4.359 4.320 0.000 0.000 0.192 180 K C 0.205 176.763 176.600 -0.070 0.000 1.025 180 K CA 0.750 57.004 56.287 -0.056 0.000 1.086 180 K CB -0.174 32.291 32.500 -0.058 0.000 0.840 180 K HN 0.756 nan 8.250 nan 0.000 0.514 181 K N -2.055 118.283 120.400 -0.103 0.000 2.548 181 K HA 0.274 4.594 4.320 0.000 0.000 0.282 181 K C -0.913 175.618 176.600 -0.114 0.000 1.006 181 K CA -0.973 55.258 56.287 -0.092 0.000 0.892 181 K CB 1.331 33.776 32.500 -0.092 0.000 1.499 181 K HN -0.300 nan 8.250 nan 0.000 0.433 182 V N 2.188 122.052 119.914 -0.084 0.000 2.479 182 V HA 0.214 4.334 4.120 0.000 0.000 0.281 182 V C 0.208 176.233 176.094 -0.115 0.000 1.031 182 V CA -0.152 62.100 62.300 -0.080 0.000 1.038 182 V CB 0.326 32.120 31.823 -0.048 0.000 0.981 182 V HN 0.572 nan 8.190 nan 0.000 0.478 183 V N 2.524 122.348 119.914 -0.151 0.000 3.126 183 V HA 0.599 4.719 4.120 0.000 0.000 0.314 183 V C -0.354 175.677 176.094 -0.106 0.000 1.138 183 V CA -1.136 61.053 62.300 -0.185 0.000 1.034 183 V CB 1.810 33.402 31.823 -0.385 0.000 1.075 183 V HN 0.756 nan 8.190 nan 0.000 0.442 184 Q N 0.963 120.709 119.800 -0.090 0.000 2.332 184 Q HA 0.466 4.806 4.340 0.000 0.000 0.263 184 Q C -1.061 174.942 176.000 0.004 0.000 0.979 184 Q CA -0.320 55.460 55.803 -0.038 0.000 0.885 184 Q CB 0.953 29.666 28.738 -0.041 0.000 1.218 184 Q HN 0.752 nan 8.270 nan 0.000 0.405 185 L N 6.978 128.220 121.223 0.032 0.000 2.292 185 L HA 0.473 4.813 4.340 0.000 0.000 0.284 185 L C -1.824 175.060 176.870 0.023 0.000 1.065 185 L CA -1.977 52.896 54.840 0.055 0.000 0.806 185 L CB 0.877 42.959 42.059 0.038 0.000 1.175 185 L HN 0.637 nan 8.230 nan 0.000 0.431 186 P HA 0.211 nan 4.420 nan 0.000 0.278 186 P C -1.173 176.170 177.300 0.073 0.000 1.258 186 P CA -0.594 62.523 63.100 0.029 0.000 0.811 186 P CB 1.257 32.977 31.700 0.034 0.000 1.063 187 D N -0.444 120.013 120.400 0.096 0.000 2.387 187 D HA 0.115 4.755 4.640 0.000 0.000 0.251 187 D C -0.129 176.288 176.300 0.195 0.000 1.141 187 D CA -0.140 53.935 54.000 0.125 0.000 0.987 187 D CB 0.114 40.977 40.800 0.104 0.000 1.116 187 D HN 0.339 nan 8.370 nan 0.000 0.491 188 Y N 2.005 122.320 120.300 0.026 0.000 2.805 188 Y HA -0.057 4.493 4.550 0.000 0.000 0.331 188 Y C 0.788 176.597 175.900 -0.151 0.000 1.241 188 Y CA 0.933 58.986 58.100 -0.079 0.000 1.546 188 Y CB -0.054 38.336 38.460 -0.117 0.000 1.248 188 Y HN 0.340 nan 8.280 nan 0.000 0.559 189 H N 3.672 122.370 119.070 -0.621 0.000 2.947 189 H HA 0.512 5.068 4.556 -0.000 0.000 0.290 189 H C -1.921 172.758 175.328 -1.082 0.000 1.430 189 H CA -1.262 54.384 56.048 -0.670 0.000 1.189 189 H CB 0.908 30.521 29.762 -0.248 0.000 1.875 189 H HN 0.490 nan 8.280 nan 0.000 0.568 190 F N -0.642 119.117 119.950 -0.319 0.000 2.603 190 F HA 0.582 5.109 4.527 -0.000 0.000 0.317 190 F C -0.524 174.986 175.800 -0.484 0.000 1.066 190 F CA -1.101 56.604 58.000 -0.492 0.000 0.941 190 F CB 2.519 41.121 39.000 -0.663 0.000 1.291 190 F HN 0.266 nan 8.300 nan 0.000 0.472 191 V N 1.518 121.342 119.914 -0.150 0.000 2.488 191 V HA 0.288 4.408 4.120 0.000 0.000 0.293 191 V C -1.142 174.842 176.094 -0.184 0.000 1.027 191 V CA -0.799 61.363 62.300 -0.229 0.000 0.862 191 V CB 1.536 33.181 31.823 -0.297 0.000 1.008 191 V HN 0.608 nan 8.190 nan 0.000 0.428 192 D N 3.541 123.885 120.400 -0.093 0.000 2.304 192 D HA 0.415 5.055 4.640 0.000 0.000 0.250 192 D C -0.149 176.024 176.300 -0.212 0.000 1.107 192 D CA 0.237 54.213 54.000 -0.040 0.000 0.885 192 D CB 0.618 41.417 40.800 -0.000 0.000 1.192 192 D HN 0.522 nan 8.370 nan 0.000 0.436 193 H N 0.956 120.013 119.070 -0.021 0.000 2.797 193 H HA 0.371 4.927 4.556 -0.000 0.000 0.372 193 H C -0.782 174.602 175.328 0.093 0.000 1.168 193 H CA -0.516 55.538 56.048 0.010 0.000 1.163 193 H CB 2.147 31.902 29.762 -0.011 0.000 1.778 193 H HN 0.373 nan 8.280 nan 0.000 0.551 194 H N 1.497 120.667 119.070 0.167 0.000 3.275 194 H HA 0.277 4.833 4.556 0.000 0.000 0.326 194 H C -1.489 173.956 175.328 0.195 0.000 1.096 194 H CA -0.405 55.736 56.048 0.156 0.000 1.579 194 H CB 0.229 30.072 29.762 0.134 0.000 1.834 194 H HN 0.577 nan 8.280 nan 0.000 0.510 195 I N 3.651 124.402 120.570 0.301 0.000 2.392 195 I HA 0.384 4.554 4.170 0.000 0.000 0.295 195 I C -0.812 175.406 176.117 0.168 0.000 0.985 195 I CA -0.257 61.165 61.300 0.204 0.000 1.221 195 I CB 0.725 38.854 38.000 0.216 0.000 1.366 195 I HN 0.603 nan 8.210 nan 0.000 0.467 196 E N 7.267 127.537 120.200 0.117 0.000 2.290 196 E HA 0.394 4.744 4.350 0.000 0.000 0.274 196 E C -1.174 175.522 176.600 0.159 0.000 0.889 196 E CA -0.663 55.797 56.400 0.099 0.000 0.760 196 E CB 2.714 32.373 29.700 -0.070 0.000 1.206 196 E HN 0.513 nan 8.360 nan 0.000 0.419 197 I N 3.763 124.441 120.570 0.180 0.000 2.322 197 I HA 0.047 4.217 4.170 0.000 0.000 0.292 197 I C 1.198 177.388 176.117 0.120 0.000 1.060 197 I CA -0.161 61.249 61.300 0.184 0.000 1.309 197 I CB 0.518 38.642 38.000 0.207 0.000 1.415 197 I HN 0.352 nan 8.210 nan 0.000 0.492 198 K N 3.730 124.179 120.400 0.081 0.000 2.243 198 K HA 0.080 4.400 4.320 0.000 0.000 0.201 198 K C 0.433 177.026 176.600 -0.012 0.000 1.051 198 K CA 0.493 56.764 56.287 -0.027 0.000 0.970 198 K CB 0.123 32.504 32.500 -0.199 0.000 0.755 198 K HN 0.748 nan 8.250 nan 0.000 0.465 199 S N -0.235 115.479 115.700 0.022 0.000 2.567 199 S HA 0.553 5.023 4.470 0.000 0.000 0.270 199 S C -1.152 173.426 174.600 -0.037 0.000 1.152 199 S CA -1.043 57.121 58.200 -0.060 0.000 0.835 199 S CB 1.590 64.736 63.200 -0.089 0.000 1.115 199 S HN 0.450 nan 8.310 nan 0.000 0.459 200 H N -1.465 117.478 119.070 -0.211 0.000 3.024 200 H HA 0.680 5.236 4.556 -0.000 0.000 0.324 200 H C -1.713 173.398 175.328 -0.362 0.000 1.347 200 H CA -0.779 55.066 56.048 -0.338 0.000 1.182 200 H CB 0.145 29.566 29.762 -0.568 0.000 1.889 200 H HN 0.642 nan 8.280 nan 0.000 0.528 201 D N 0.447 120.690 120.400 -0.263 0.000 2.432 201 D HA 0.165 4.805 4.640 0.000 0.000 0.258 201 D C 1.153 177.333 176.300 -0.200 0.000 1.146 201 D CA -0.901 52.956 54.000 -0.238 0.000 1.015 201 D CB 1.110 41.824 40.800 -0.143 0.000 1.107 201 D HN 0.569 nan 8.370 nan 0.000 0.529 202 K N -0.150 120.162 120.400 -0.146 0.000 2.049 202 K HA -0.243 4.077 4.320 0.000 0.000 0.219 202 K C 0.819 177.397 176.600 -0.037 0.000 1.056 202 K CA 2.449 58.686 56.287 -0.084 0.000 0.946 202 K CB -0.573 31.895 32.500 -0.053 0.000 0.723 202 K HN 0.672 nan 8.250 nan 0.000 0.453 203 D N -2.065 118.330 120.400 -0.008 0.000 2.388 203 D HA -0.020 4.620 4.640 0.000 0.000 0.221 203 D C -0.461 175.944 176.300 0.175 0.000 1.133 203 D CA -0.429 53.622 54.000 0.085 0.000 0.831 203 D CB -0.476 40.346 40.800 0.036 0.000 0.962 203 D HN 0.357 nan 8.370 nan 0.000 0.502 204 Y N -0.319 119.938 120.300 -0.072 0.000 4.177 204 Y HA -0.312 4.238 4.550 -0.000 0.000 0.227 204 Y C 1.702 177.513 175.900 -0.147 0.000 1.154 204 Y CA 0.554 58.538 58.100 -0.194 0.000 1.887 204 Y CB -2.675 35.584 38.460 -0.335 0.000 1.594 204 Y HN 0.036 nan 8.280 nan 0.000 0.668 205 S N -0.521 115.189 115.700 0.017 0.000 2.402 205 S HA -0.062 4.408 4.470 0.000 0.000 0.229 205 S C 0.758 175.360 174.600 0.003 0.000 1.021 205 S CA 1.070 59.288 58.200 0.030 0.000 0.974 205 S CB -0.009 63.199 63.200 0.014 0.000 0.800 205 S HN 0.475 nan 8.310 nan 0.000 0.484 206 N N 0.885 119.553 118.700 -0.053 0.000 2.346 206 N HA 0.478 5.218 4.740 0.000 0.000 0.289 206 N C -1.568 173.872 175.510 -0.117 0.000 1.027 206 N CA -0.120 52.889 53.050 -0.069 0.000 0.864 206 N CB 2.466 40.916 38.487 -0.061 0.000 1.370 206 N HN -0.091 nan 8.380 nan 0.000 0.481 207 V N 2.113 121.953 119.914 -0.125 0.000 2.686 207 V HA 0.338 4.458 4.120 0.000 0.000 0.306 207 V C -0.178 175.885 176.094 -0.051 0.000 1.065 207 V CA -0.982 61.238 62.300 -0.133 0.000 0.894 207 V CB 2.374 33.997 31.823 -0.335 0.000 1.004 207 V HN 0.637 nan 8.190 nan 0.000 0.424 208 N N 3.961 122.665 118.700 0.007 0.000 2.437 208 N HA 0.500 5.240 4.740 0.000 0.000 0.259 208 N C -1.546 174.055 175.510 0.151 0.000 0.983 208 N CA -0.446 52.641 53.050 0.062 0.000 0.937 208 N CB 1.644 40.181 38.487 0.084 0.000 1.122 208 N HN 0.538 nan 8.380 nan 0.000 0.499 209 L N 3.852 125.157 121.223 0.137 0.000 2.346 209 L HA 0.504 4.844 4.340 0.000 0.000 0.276 209 L C -1.307 175.656 176.870 0.156 0.000 1.006 209 L CA -0.414 54.546 54.840 0.200 0.000 0.817 209 L CB 1.396 43.564 42.059 0.180 0.000 1.272 209 L HN 0.602 nan 8.230 nan 0.000 0.421 210 H N 2.377 121.483 119.070 0.059 0.000 2.690 210 H HA 0.702 5.258 4.556 -0.000 0.000 0.368 210 H C -1.235 174.127 175.328 0.057 0.000 1.150 210 H CA -0.684 55.383 56.048 0.031 0.000 1.174 210 H CB 1.882 31.646 29.762 0.004 0.000 1.684 210 H HN 0.597 nan 8.280 nan 0.000 0.538 211 E N 1.302 121.596 120.200 0.157 0.000 2.321 211 E HA 0.209 4.559 4.350 0.000 0.000 0.278 211 E C -1.675 175.060 176.600 0.225 0.000 0.902 211 E CA -0.834 55.674 56.400 0.180 0.000 0.758 211 E CB 1.861 31.666 29.700 0.174 0.000 1.213 211 E HN 0.606 nan 8.360 nan 0.000 0.426 212 H N 2.114 121.263 119.070 0.132 0.000 2.589 212 H HA 0.727 5.283 4.556 0.000 0.000 0.335 212 H C -1.852 173.546 175.328 0.117 0.000 1.019 212 H CA -0.333 55.788 56.048 0.123 0.000 1.213 212 H CB 1.369 31.208 29.762 0.127 0.000 1.472 212 H HN 0.534 nan 8.280 nan 0.000 0.508 213 A N 4.565 127.458 122.820 0.122 0.000 2.422 213 A HA 0.656 4.976 4.320 0.000 0.000 0.302 213 A C -1.107 176.401 177.584 -0.128 0.000 1.041 213 A CA -0.752 51.205 52.037 -0.134 0.000 0.708 213 A CB 1.409 20.317 19.000 -0.154 0.000 1.257 213 A HN 0.765 nan 8.150 nan 0.000 0.414 214 E N 0.816 120.888 120.200 -0.214 0.000 2.278 214 E HA 0.544 4.894 4.350 0.000 0.000 0.272 214 E C -0.559 175.958 176.600 -0.138 0.000 0.890 214 E CA -0.750 55.576 56.400 -0.123 0.000 0.770 214 E CB 2.305 31.961 29.700 -0.073 0.000 1.212 214 E HN 0.892 nan 8.360 nan 0.000 0.415 215 A N 2.709 125.368 122.820 -0.268 0.000 2.302 215 A HA 0.664 4.984 4.320 0.000 0.000 0.285 215 A C -0.651 176.881 177.584 -0.087 0.000 1.105 215 A CA -0.143 51.669 52.037 -0.375 0.000 0.816 215 A CB 0.137 18.477 19.000 -1.099 0.000 1.067 215 A HN 0.797 nan 8.150 nan 0.000 0.489 216 H N -1.547 117.514 119.070 -0.014 0.000 3.014 216 H HA 0.779 5.335 4.556 -0.000 0.000 0.337 216 H C -0.600 174.887 175.328 0.265 0.000 1.320 216 H CA -0.238 55.857 56.048 0.078 0.000 1.128 216 H CB 1.104 30.893 29.762 0.046 0.000 1.862 216 H HN 0.893 nan 8.280 nan 0.000 0.536 217 S N -0.315 115.587 115.700 0.337 0.000 2.705 217 S HA 0.350 4.820 4.470 0.000 0.000 0.280 217 S C -0.514 174.284 174.600 0.330 0.000 1.174 217 S CA -1.080 57.345 58.200 0.375 0.000 0.823 217 S CB 1.912 65.243 63.200 0.218 0.000 1.162 217 S HN 0.965 nan 8.310 nan 0.000 0.487 218 E N 0.000 120.388 120.200 0.313 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.528 56.400 0.213 0.000 0.976 218 E CB 0.000 29.817 29.700 0.194 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440