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 3c5y_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.040 174.900 0.234 0.000 0.946 0 G CA 0.000 45.212 45.100 0.187 0.000 0.502 3 I N 2.401 123.101 120.570 0.217 0.000 2.362 3 I HA 0.491 4.661 4.170 0.000 0.000 0.289 3 I C -0.095 176.186 176.117 0.274 0.000 0.994 3 I CA -0.731 60.645 61.300 0.125 0.000 1.158 3 I CB 1.820 39.689 38.000 -0.219 0.000 1.315 3 I HN 0.607 nan 8.210 nan 0.000 0.451 4 A N 6.762 129.742 122.820 0.267 0.000 2.317 4 A HA 0.773 5.093 4.320 0.000 0.000 0.327 4 A C -1.044 176.684 177.584 0.240 0.000 1.178 4 A CA -0.485 51.744 52.037 0.321 0.000 0.817 4 A CB 1.265 20.396 19.000 0.218 0.000 1.189 4 A HN 0.618 nan 8.150 nan 0.000 0.489 5 L N 3.079 124.454 121.223 0.254 0.000 2.307 5 L HA 0.770 5.110 4.340 0.000 0.000 0.284 5 L C -0.976 175.976 176.870 0.136 0.000 1.023 5 L CA -0.178 54.758 54.840 0.161 0.000 0.810 5 L CB 0.889 43.005 42.059 0.096 0.000 1.231 5 L HN 0.577 nan 8.230 nan 0.000 0.423 6 I N 6.336 126.960 120.570 0.089 0.000 2.548 6 I HA 0.425 4.595 4.170 0.000 0.000 0.287 6 I C -1.100 175.040 176.117 0.038 0.000 1.103 6 I CA -0.475 60.854 61.300 0.047 0.000 1.049 6 I CB 1.861 39.875 38.000 0.024 0.000 1.232 6 I HN 0.364 nan 8.210 nan 0.000 0.429 7 I N 5.150 125.710 120.570 -0.017 0.000 2.465 7 I HA 0.345 4.515 4.170 0.000 0.000 0.291 7 I C 0.009 176.118 176.117 -0.014 0.000 1.014 7 I CA -0.630 60.663 61.300 -0.012 0.000 1.093 7 I CB 1.938 39.882 38.000 -0.092 0.000 1.267 7 I HN 0.592 nan 8.210 nan 0.000 0.431 8 E N 4.330 124.549 120.200 0.031 0.000 2.330 8 E HA 0.214 4.564 4.350 0.000 0.000 0.256 8 E C 0.638 177.248 176.600 0.017 0.000 1.146 8 E CA -0.511 55.907 56.400 0.029 0.000 0.945 8 E CB 0.260 30.004 29.700 0.074 0.000 1.182 8 E HN 0.593 nan 8.360 nan 0.000 0.480 9 N N 0.171 118.881 118.700 0.017 0.000 2.149 9 N HA -0.289 4.451 4.740 0.000 0.000 0.188 9 N C 1.392 176.913 175.510 0.017 0.000 1.019 9 N CA 1.722 54.779 53.050 0.010 0.000 0.857 9 N CB -0.399 38.093 38.487 0.009 0.000 0.997 9 N HN 0.476 nan 8.380 nan 0.000 0.426 10 S N -1.220 114.500 115.700 0.033 0.000 2.442 10 S HA -0.091 4.379 4.470 0.000 0.000 0.236 10 S C 1.318 175.929 174.600 0.018 0.000 1.007 10 S CA 0.628 58.845 58.200 0.029 0.000 0.965 10 S CB -0.111 63.112 63.200 0.039 0.000 0.773 10 S HN 0.338 nan 8.310 nan 0.000 0.504 11 Q N -0.167 119.642 119.800 0.016 0.000 2.155 11 Q HA 0.503 4.843 4.340 0.000 0.000 0.220 11 Q C 1.672 177.643 176.000 -0.048 0.000 0.819 11 Q CA 0.533 56.329 55.803 -0.012 0.000 1.032 11 Q CB 0.264 29.021 28.738 0.032 0.000 1.151 11 Q HN 0.597 nan 8.270 nan 0.000 0.487 12 A N 1.213 124.016 122.820 -0.029 0.000 1.986 12 A HA -0.134 4.186 4.320 0.000 0.000 0.220 12 A C 2.169 179.734 177.584 -0.031 0.000 1.171 12 A CA 1.869 53.883 52.037 -0.038 0.000 0.640 12 A CB -0.338 18.650 19.000 -0.020 0.000 0.811 12 A HN 0.348 nan 8.150 nan 0.000 0.451 13 A N -0.667 122.141 122.820 -0.019 0.000 2.121 13 A HA -0.079 4.241 4.320 0.000 0.000 0.218 13 A C 1.899 179.474 177.584 -0.016 0.000 1.154 13 A CA 1.471 53.507 52.037 -0.003 0.000 0.679 13 A CB -0.276 18.729 19.000 0.009 0.000 0.795 13 A HN 0.545 nan 8.150 nan 0.000 0.458 14 K N -0.224 120.135 120.400 -0.069 0.000 2.374 14 K HA 0.040 4.360 4.320 0.000 0.000 0.196 14 K C 1.361 177.887 176.600 -0.123 0.000 1.023 14 K CA 0.101 56.319 56.287 -0.115 0.000 1.103 14 K CB -0.034 32.311 32.500 -0.257 0.000 0.848 14 K HN 0.501 nan 8.250 nan 0.000 0.528 15 N N 2.044 120.692 118.700 -0.087 0.000 2.166 15 N HA -0.176 4.564 4.740 0.000 0.000 0.186 15 N C 1.611 177.146 175.510 0.040 0.000 1.019 15 N CA 1.361 54.371 53.050 -0.066 0.000 0.856 15 N CB 0.137 38.588 38.487 -0.060 0.000 0.993 15 N HN 0.171 nan 8.380 nan 0.000 0.426 16 A N 0.735 123.600 122.820 0.075 0.000 1.902 16 A HA -0.042 4.278 4.320 0.000 0.000 0.217 16 A C 2.547 180.203 177.584 0.119 0.000 1.181 16 A CA 1.285 53.400 52.037 0.130 0.000 0.623 16 A CB -0.717 18.344 19.000 0.103 0.000 0.818 16 A HN 0.191 nan 8.150 nan 0.000 0.443 17 V N -0.408 119.560 119.914 0.090 0.000 2.358 17 V HA -0.191 3.930 4.120 0.000 0.000 0.246 17 V C 2.561 178.741 176.094 0.142 0.000 1.047 17 V CA 1.890 64.260 62.300 0.116 0.000 1.035 17 V CB -0.504 31.408 31.823 0.149 0.000 0.658 17 V HN 0.377 nan 8.190 nan 0.000 0.452 18 V N -0.379 119.590 119.914 0.093 0.000 2.379 18 V HA -0.273 3.847 4.120 0.000 0.000 0.245 18 V C 2.330 178.552 176.094 0.212 0.000 1.044 18 V CA 2.307 64.681 62.300 0.124 0.000 1.036 18 V CB -0.938 30.813 31.823 -0.120 0.000 0.664 18 V HN 0.690 nan 8.190 nan 0.000 0.453 19 H N 0.022 119.126 119.070 0.058 0.000 2.353 19 H HA -0.205 4.351 4.556 0.000 0.000 0.300 19 H C 2.465 177.835 175.328 0.070 0.000 1.090 19 H CA 1.822 57.905 56.048 0.058 0.000 1.327 19 H CB 0.342 30.138 29.762 0.056 0.000 1.383 19 H HN 0.567 nan 8.280 nan 0.000 0.508 20 E N 0.250 120.463 120.200 0.022 0.000 2.072 20 E HA -0.135 4.215 4.350 0.000 0.000 0.191 20 E C 2.329 178.956 176.600 0.045 0.000 0.985 20 E CA 0.806 57.180 56.400 -0.043 0.000 0.801 20 E CB -0.084 29.623 29.700 0.011 0.000 0.750 20 E HN 0.533 nan 8.360 nan 0.000 0.452 21 A N 0.984 123.899 122.820 0.157 0.000 1.933 21 A HA -0.155 4.165 4.320 0.000 0.000 0.218 21 A C 2.090 179.883 177.584 0.348 0.000 1.175 21 A CA 1.184 53.378 52.037 0.262 0.000 0.628 21 A CB -0.521 18.686 19.000 0.345 0.000 0.814 21 A HN 0.378 nan 8.150 nan 0.000 0.444 22 L N 0.358 121.735 121.223 0.256 0.000 2.044 22 L HA -0.078 4.262 4.340 0.000 0.000 0.205 22 L C 2.730 179.594 176.870 -0.011 0.000 1.075 22 L CA 2.919 57.753 54.840 -0.009 0.000 0.747 22 L CB -1.074 40.904 42.059 -0.134 0.000 0.903 22 L HN 0.547 nan 8.230 nan 0.000 0.435 23 T N -5.064 109.466 114.554 -0.041 0.000 2.867 23 T HA -0.143 4.207 4.350 0.000 0.000 0.268 23 T C 1.775 176.462 174.700 -0.022 0.000 1.057 23 T CA 1.572 63.624 62.100 -0.080 0.000 1.136 23 T CB -1.083 67.663 68.868 -0.203 0.000 0.874 23 T HN 0.316 nan 8.240 nan 0.000 0.466 24 T N 1.677 116.241 114.554 0.017 0.000 2.759 24 T HA -0.043 4.307 4.350 0.000 0.000 0.269 24 T C 2.042 176.788 174.700 0.077 0.000 1.042 24 T CA 1.371 63.496 62.100 0.042 0.000 1.140 24 T CB -0.441 68.463 68.868 0.060 0.000 0.864 24 T HN 0.292 nan 8.240 nan 0.000 0.455 25 V N 0.869 120.868 119.914 0.140 0.000 2.426 25 V HA 0.122 4.243 4.120 0.000 0.000 0.242 25 V C 2.749 178.940 176.094 0.161 0.000 1.036 25 V CA 1.274 63.683 62.300 0.182 0.000 1.044 25 V CB -0.856 31.167 31.823 0.332 0.000 0.688 25 V HN 0.466 nan 8.190 nan 0.000 0.462 26 A N -0.336 122.560 122.820 0.127 0.000 1.930 26 A HA -0.136 4.184 4.320 0.000 0.000 0.215 26 A C 2.113 179.731 177.584 0.058 0.000 1.176 26 A CA 1.358 53.468 52.037 0.122 0.000 0.632 26 A CB -0.341 18.610 19.000 -0.081 0.000 0.819 26 A HN 0.580 nan 8.150 nan 0.000 0.445 27 E N -0.305 119.898 120.200 0.005 0.000 2.051 27 E HA -0.146 4.204 4.350 0.000 0.000 0.192 27 E C -0.699 175.872 176.600 -0.049 0.000 0.991 27 E CA 1.402 57.782 56.400 -0.033 0.000 0.799 27 E CB -0.923 28.749 29.700 -0.046 0.000 0.748 27 E HN 0.432 nan 8.360 nan 0.000 0.449 28 P HA -0.116 nan 4.420 nan 0.000 0.225 28 P C 0.842 178.109 177.300 -0.056 0.000 1.148 28 P CA 1.054 64.136 63.100 -0.030 0.000 0.779 28 P CB 0.064 31.763 31.700 -0.001 0.000 0.780 29 L N -2.664 118.506 121.223 -0.088 0.000 2.592 29 L HA 0.278 4.618 4.340 0.000 0.000 0.227 29 L C 1.349 177.970 176.870 -0.416 0.000 1.127 29 L CA 0.534 55.260 54.840 -0.189 0.000 0.884 29 L CB -0.681 41.311 42.059 -0.111 0.000 1.065 29 L HN 0.103 nan 8.230 nan 0.000 0.457 30 G N -0.527 108.093 108.800 -0.301 0.000 2.132 30 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 30 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 30 G C 0.110 174.861 174.900 -0.248 0.000 0.989 30 G CA -0.319 44.630 45.100 -0.252 0.000 0.676 30 G HN 0.372 nan 8.290 nan 0.000 0.522 31 H N -0.221 118.821 119.070 -0.047 0.000 2.508 31 H HA 0.629 5.185 4.556 0.000 0.000 0.344 31 H C 0.231 175.510 175.328 -0.082 0.000 1.192 31 H CA -0.201 55.805 56.048 -0.071 0.000 1.290 31 H CB 1.506 31.172 29.762 -0.159 0.000 1.571 31 H HN 0.287 nan 8.280 nan 0.000 0.555 32 K N 1.164 121.618 120.400 0.089 0.000 2.292 32 K HA 0.430 4.750 4.320 0.000 0.000 0.257 32 K C -1.307 175.238 176.600 -0.091 0.000 0.940 32 K CA -0.631 55.622 56.287 -0.057 0.000 0.811 32 K CB 1.168 33.649 32.500 -0.033 0.000 1.120 32 K HN 0.237 nan 8.250 nan 0.000 0.428 33 V N 5.138 124.909 119.914 -0.239 0.000 2.398 33 V HA 0.441 4.561 4.120 0.000 0.000 0.286 33 V C -0.941 174.968 176.094 -0.307 0.000 1.026 33 V CA -0.673 61.557 62.300 -0.118 0.000 0.868 33 V CB 0.869 32.688 31.823 -0.005 0.000 0.982 33 V HN 0.592 nan 8.190 nan 0.000 0.443 34 F N 3.227 123.220 119.950 0.073 0.000 2.403 34 F HA 0.433 4.960 4.527 0.000 0.000 0.355 34 F C 0.378 176.190 175.800 0.020 0.000 1.119 34 F CA -0.692 57.324 58.000 0.026 0.000 1.007 34 F CB 1.187 40.241 39.000 0.089 0.000 1.194 34 F HN 0.423 nan 8.300 nan 0.000 0.443 35 N N 2.833 121.524 118.700 -0.016 0.000 2.437 35 N HA 0.096 4.836 4.740 0.000 0.000 0.243 35 N C -0.113 175.399 175.510 0.003 0.000 1.041 35 N CA -0.144 52.849 53.050 -0.094 0.000 0.940 35 N CB 0.271 38.441 38.487 -0.528 0.000 1.133 35 N HN 0.467 nan 8.380 nan 0.000 0.506 36 Y N 2.489 122.799 120.300 0.017 0.000 2.490 36 Y HA 0.258 4.808 4.550 0.000 0.000 0.281 36 Y C 1.711 177.466 175.900 -0.241 0.000 1.174 36 Y CA 0.727 58.843 58.100 0.025 0.000 1.295 36 Y CB -0.190 38.307 38.460 0.061 0.000 1.062 36 Y HN 0.752 nan 8.280 nan 0.000 0.522 40 T N -2.123 112.507 114.554 0.127 0.000 2.843 40 T HA 0.719 5.069 4.350 0.000 0.000 0.302 40 T C 0.750 175.476 174.700 0.045 0.000 1.232 40 T CA -0.236 61.910 62.100 0.077 0.000 1.009 40 T CB 1.839 70.758 68.868 0.084 0.000 1.254 40 T HN 0.258 nan 8.240 nan 0.000 0.504 41 A N 0.300 123.139 122.820 0.031 0.000 2.125 41 A HA 0.052 4.372 4.320 0.000 0.000 0.219 41 A C 1.633 179.232 177.584 0.025 0.000 1.156 41 A CA 1.516 53.565 52.037 0.021 0.000 0.671 41 A CB -0.864 18.148 19.000 0.019 0.000 0.794 41 A HN 0.863 nan 8.150 nan 0.000 0.459 42 E N 0.748 120.969 120.200 0.035 0.000 2.479 42 E HA 0.077 4.427 4.350 0.000 0.000 0.193 42 E C -0.563 176.061 176.600 0.040 0.000 1.049 42 E CA -0.136 56.284 56.400 0.033 0.000 0.870 42 E CB -0.016 29.703 29.700 0.033 0.000 0.944 42 E HN 0.462 nan 8.360 nan 0.000 0.492 43 D N 1.035 121.467 120.400 0.053 0.000 2.525 43 D HA -0.086 4.554 4.640 0.000 0.000 0.235 43 D C 1.137 177.463 176.300 0.043 0.000 1.137 43 D CA 0.346 54.386 54.000 0.067 0.000 0.868 43 D CB 0.831 41.680 40.800 0.083 0.000 1.180 43 D HN -0.007 nan 8.370 nan 0.000 0.465 44 K N 1.690 122.117 120.400 0.045 0.000 2.057 44 K HA -0.068 4.252 4.320 0.000 0.000 0.206 44 K C 0.324 176.937 176.600 0.021 0.000 1.050 44 K CA 0.711 57.016 56.287 0.029 0.000 0.935 44 K CB 0.165 32.682 32.500 0.029 0.000 0.715 44 K HN 0.416 nan 8.250 nan 0.000 0.439 45 A N 1.840 124.679 122.820 0.031 0.000 2.415 45 A HA 0.215 4.535 4.320 0.000 0.000 0.309 45 A C -0.387 177.199 177.584 0.004 0.000 1.356 45 A CA -0.300 51.746 52.037 0.015 0.000 0.998 45 A CB 0.525 19.542 19.000 0.028 0.000 1.145 45 A HN 0.287 nan 8.150 nan 0.000 0.545 46 S N 2.733 118.427 115.700 -0.009 0.000 2.578 46 S HA 0.719 5.189 4.470 0.000 0.000 0.283 46 S C -0.387 174.195 174.600 -0.031 0.000 1.195 46 S CA -0.506 57.685 58.200 -0.016 0.000 1.050 46 S CB 0.283 63.476 63.200 -0.012 0.000 1.012 46 S HN 0.562 nan 8.310 nan 0.000 0.511 47 L N 3.606 124.809 121.223 -0.032 0.000 2.334 47 L HA 0.539 4.880 4.340 0.000 0.000 0.276 47 L C 0.565 177.416 176.870 -0.031 0.000 1.014 47 L CA -0.861 53.955 54.840 -0.040 0.000 0.815 47 L CB 2.246 44.282 42.059 -0.038 0.000 1.268 47 L HN 0.807 nan 8.230 nan 0.000 0.428 48 T N -2.679 111.840 114.554 -0.058 0.000 2.936 48 T HA 0.233 4.583 4.350 0.000 0.000 0.282 48 T C 0.973 175.643 174.700 -0.050 0.000 1.003 48 T CA -0.496 61.560 62.100 -0.073 0.000 1.005 48 T CB 0.901 69.658 68.868 -0.185 0.000 1.097 48 T HN 0.568 nan 8.240 nan 0.000 0.532 49 Y N 0.864 121.150 120.300 -0.022 0.000 2.333 49 Y HA 0.204 4.754 4.550 0.000 0.000 0.290 49 Y C 0.670 176.551 175.900 -0.032 0.000 1.144 49 Y CA -0.137 57.949 58.100 -0.023 0.000 1.228 49 Y CB -1.360 37.088 38.460 -0.019 0.000 0.985 49 Y HN 0.341 nan 8.280 nan 0.000 0.542 53 G N 1.428 110.218 108.800 -0.017 0.000 2.402 53 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 53 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 53 G C 1.494 176.357 174.900 -0.062 0.000 1.162 53 G CA 1.136 46.218 45.100 -0.030 0.000 0.777 53 G HN 0.185 nan 8.290 nan 0.000 0.539 54 L N 0.279 121.459 121.223 -0.072 0.000 1.994 54 L HA 0.050 4.390 4.340 0.000 0.000 0.208 54 L C 2.544 179.353 176.870 -0.101 0.000 1.071 54 L CA 1.614 56.403 54.840 -0.086 0.000 0.745 54 L CB -0.715 41.288 42.059 -0.094 0.000 0.892 54 L HN 0.177 nan 8.230 nan 0.000 0.431 55 L N 0.036 121.191 121.223 -0.113 0.000 2.079 55 L HA -0.149 4.191 4.340 0.000 0.000 0.210 55 L C 2.490 179.274 176.870 -0.144 0.000 1.081 55 L CA 2.119 56.874 54.840 -0.141 0.000 0.752 55 L CB -1.183 40.792 42.059 -0.141 0.000 0.896 55 L HN 0.341 nan 8.230 nan 0.000 0.433 56 A N -0.725 122.026 122.820 -0.115 0.000 1.902 56 A HA -0.066 4.254 4.320 0.000 0.000 0.217 56 A C 2.357 179.885 177.584 -0.094 0.000 1.181 56 A CA 1.503 53.475 52.037 -0.107 0.000 0.623 56 A CB -1.515 17.435 19.000 -0.084 0.000 0.818 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 G N -0.008 108.740 108.800 -0.088 0.000 2.422 57 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 57 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 57 G C 1.521 176.391 174.900 -0.050 0.000 1.146 57 G CA 1.099 46.154 45.100 -0.076 0.000 0.769 57 G HN 0.483 nan 8.290 nan 0.000 0.547 58 I N 0.390 120.926 120.570 -0.057 0.000 2.179 58 I HA -0.144 4.026 4.170 0.000 0.000 0.242 58 I C 2.720 178.873 176.117 0.060 0.000 1.088 58 I CA 0.789 62.078 61.300 -0.019 0.000 1.357 58 I CB -0.233 37.702 38.000 -0.108 0.000 1.051 58 I HN 0.136 nan 8.210 nan 0.000 0.409 59 L N 0.046 121.268 121.223 -0.003 0.000 2.017 59 L HA -0.209 4.131 4.340 0.000 0.000 0.208 59 L C 2.526 179.401 176.870 0.009 0.000 1.073 59 L CA 1.350 56.202 54.840 0.020 0.000 0.745 59 L CB -0.599 41.378 42.059 -0.138 0.000 0.894 59 L HN 0.256 nan 8.230 nan 0.000 0.432 60 L N -0.426 120.785 121.223 -0.020 0.000 2.044 60 L HA -0.143 4.197 4.340 0.000 0.000 0.205 60 L C 2.380 179.254 176.870 0.006 0.000 1.075 60 L CA 1.033 55.866 54.840 -0.012 0.000 0.747 60 L CB -0.538 41.502 42.059 -0.031 0.000 0.903 60 L HN 0.334 nan 8.230 nan 0.000 0.435 61 N N -0.399 118.306 118.700 0.008 0.000 2.331 61 N HA -0.119 4.622 4.740 0.000 0.000 0.180 61 N C 1.992 177.522 175.510 0.033 0.000 1.019 61 N CA 1.572 54.632 53.050 0.017 0.000 0.881 61 N CB 0.025 38.515 38.487 0.005 0.000 0.972 61 N HN 0.357 nan 8.380 nan 0.000 0.435 62 S N -0.670 115.065 115.700 0.059 0.000 2.496 62 S HA 0.152 4.622 4.470 0.000 0.000 0.224 62 S C 1.522 176.113 174.600 -0.015 0.000 0.996 62 S CA 0.809 59.045 58.200 0.060 0.000 0.927 62 S CB 0.213 63.515 63.200 0.171 0.000 0.774 62 S HN 0.370 nan 8.310 nan 0.000 0.524 63 G N 0.750 109.540 108.800 -0.017 0.000 2.157 63 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 63 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 63 G C 0.935 175.769 174.900 -0.110 0.000 0.979 63 G CA 0.168 45.240 45.100 -0.047 0.000 0.650 63 G HN 1.218 nan 8.290 nan 0.000 0.529 64 A N -0.737 121.990 122.820 -0.154 0.000 2.070 64 A HA 0.616 4.936 4.320 0.000 0.000 0.220 64 A C 1.523 178.958 177.584 -0.248 0.000 1.159 64 A CA 2.179 54.055 52.037 -0.268 0.000 0.656 64 A CB -0.105 18.711 19.000 -0.308 0.000 0.800 64 A HN 2.243 nan 8.150 nan 0.000 0.453 65 A N -1.325 121.421 122.820 -0.123 0.000 2.475 65 A HA 0.582 4.902 4.320 0.000 0.000 0.301 65 A C -0.320 177.268 177.584 0.008 0.000 1.059 65 A CA -0.347 51.650 52.037 -0.066 0.000 0.710 65 A CB 0.901 19.884 19.000 -0.027 0.000 1.288 65 A HN 0.068 nan 8.150 nan 0.000 0.408 66 D N -0.297 120.145 120.400 0.070 0.000 2.388 66 D HA 0.215 4.855 4.640 0.000 0.000 0.208 66 D C -0.902 175.534 176.300 0.226 0.000 1.035 66 D CA 1.306 55.378 54.000 0.119 0.000 0.875 66 D CB 0.573 41.445 40.800 0.120 0.000 0.984 66 D HN 0.356 nan 8.370 nan 0.000 0.508 67 F N 0.647 120.626 119.950 0.048 0.000 2.628 67 F HA 0.302 4.829 4.527 0.000 0.000 0.309 67 F C -1.487 174.371 175.800 0.095 0.000 1.108 67 F CA -0.838 57.224 58.000 0.103 0.000 0.971 67 F CB 1.753 40.840 39.000 0.144 0.000 1.279 67 F HN -0.433 nan 8.300 nan 0.000 0.441 68 V N 5.374 125.231 119.914 -0.095 0.000 2.495 68 V HA 0.575 4.696 4.120 0.000 0.000 0.298 68 V C -0.982 175.196 176.094 0.139 0.000 1.031 68 V CA -0.862 61.466 62.300 0.046 0.000 0.871 68 V CB 1.824 33.615 31.823 -0.053 0.000 0.988 68 V HN 0.533 nan 8.190 nan 0.000 0.432 69 V N 4.186 124.257 119.914 0.261 0.000 2.357 69 V HA 0.658 4.778 4.120 0.000 0.000 0.284 69 V C 0.188 176.421 176.094 0.232 0.000 1.018 69 V CA 0.104 62.593 62.300 0.315 0.000 0.841 69 V CB 1.472 33.511 31.823 0.360 0.000 0.991 69 V HN 1.031 nan 8.190 nan 0.000 0.437 70 T N 2.858 117.543 114.554 0.218 0.000 2.591 70 T HA 0.948 5.298 4.350 0.000 0.000 0.274 70 T C -0.250 174.609 174.700 0.266 0.000 0.945 70 T CA 0.178 62.405 62.100 0.212 0.000 1.087 70 T CB 1.907 70.837 68.868 0.104 0.000 1.416 70 T HN 1.300 nan 8.240 nan 0.000 0.514 74 T N -1.649 112.838 114.554 -0.112 0.000 2.955 74 T HA 0.513 4.863 4.350 0.000 0.000 0.251 74 T C 1.391 175.994 174.700 -0.161 0.000 1.002 74 T CA 1.372 63.401 62.100 -0.119 0.000 0.970 74 T CB 1.302 70.107 68.868 -0.105 0.000 1.091 74 T HN 2.041 nan 8.240 nan 0.000 0.495 81 A N 0.711 123.569 122.820 0.064 0.000 1.898 81 A HA 0.045 4.365 4.320 0.000 0.000 0.216 81 A C 2.302 179.881 177.584 -0.009 0.000 1.181 81 A CA 2.170 54.235 52.037 0.048 0.000 0.620 81 A CB -0.535 18.523 19.000 0.096 0.000 0.819 81 A HN 0.416 nan 8.150 nan 0.000 0.442 82 A N 0.277 123.087 122.820 -0.016 0.000 1.877 82 A HA -0.191 4.129 4.320 0.000 0.000 0.216 82 A C 1.850 179.384 177.584 -0.085 0.000 1.186 82 A CA 1.649 53.654 52.037 -0.054 0.000 0.620 82 A CB -0.637 18.331 19.000 -0.053 0.000 0.822 82 A HN 0.533 nan 8.150 nan 0.000 0.443 83 N N 0.352 119.009 118.700 -0.072 0.000 2.550 83 N HA 0.069 4.809 4.740 0.000 0.000 0.186 83 N C 0.839 176.285 175.510 -0.105 0.000 1.110 83 N CA 0.757 53.745 53.050 -0.103 0.000 0.912 83 N CB -0.407 38.048 38.487 -0.053 0.000 0.968 83 N HN 0.549 nan 8.380 nan 0.000 0.448 87 G N -0.164 108.521 108.800 -0.191 0.000 2.186 87 G HA2 -0.182 3.778 3.960 0.000 0.000 0.266 87 G HA3 -0.182 3.778 3.960 0.000 0.000 0.266 87 G C -0.092 174.659 174.900 -0.250 0.000 0.982 87 G CA 0.475 45.499 45.100 -0.127 0.000 0.670 87 G HN 0.694 nan 8.290 nan 0.000 0.533 88 V N 0.244 119.855 119.914 -0.505 0.000 2.417 88 V HA 0.720 4.840 4.120 0.000 0.000 0.291 88 V C -0.439 175.210 176.094 -0.742 0.000 1.024 88 V CA -0.679 61.381 62.300 -0.400 0.000 0.861 88 V CB 1.397 33.080 31.823 -0.232 0.000 0.985 88 V HN 0.204 nan 8.190 nan 0.000 0.436 89 F N 3.448 123.400 119.950 0.003 0.000 2.552 89 F HA 0.419 4.946 4.527 0.000 0.000 0.369 89 F C 0.083 175.954 175.800 0.120 0.000 1.112 89 F CA -0.372 57.659 58.000 0.052 0.000 1.129 89 F CB 1.317 40.340 39.000 0.038 0.000 1.360 89 F HN 0.458 nan 8.300 nan 0.000 0.473 90 C N 3.088 122.483 119.300 0.158 0.000 2.264 90 C HA 0.817 5.277 4.460 0.000 0.000 0.324 90 C C 0.897 175.905 174.990 0.029 0.000 1.267 90 C CA -0.321 58.741 59.018 0.073 0.000 1.618 90 C CB -0.740 26.983 27.740 -0.029 0.000 2.278 90 C HN 0.961 nan 8.230 nan 0.000 0.499 91 G N 4.634 113.309 108.800 -0.207 0.000 2.476 91 G HA2 0.490 4.450 3.960 0.000 0.000 0.269 91 G HA3 0.490 4.450 3.960 0.000 0.000 0.269 91 G C -0.960 173.719 174.900 -0.367 0.000 1.195 91 G CA -0.412 44.367 45.100 -0.535 0.000 0.843 91 G HN 0.806 nan 8.290 nan 0.000 0.545 92 L N 2.638 123.714 121.223 -0.246 0.000 2.277 92 L HA 0.558 4.898 4.340 0.000 0.000 0.284 92 L C -0.462 176.302 176.870 -0.177 0.000 1.028 92 L CA -0.450 54.284 54.840 -0.177 0.000 0.835 92 L CB 1.496 43.489 42.059 -0.111 0.000 1.215 92 L HN 0.210 nan 8.230 nan 0.000 0.425 93 V N 6.592 126.399 119.914 -0.179 0.000 2.459 93 V HA 0.375 4.495 4.120 0.000 0.000 0.295 93 V C 0.648 176.691 176.094 -0.084 0.000 1.029 93 V CA -0.456 61.765 62.300 -0.132 0.000 0.874 93 V CB 1.655 33.395 31.823 -0.139 0.000 0.985 93 V HN 0.691 nan 8.190 nan 0.000 0.438 94 I N 2.408 122.943 120.570 -0.059 0.000 3.136 94 I HA 0.209 4.379 4.170 0.000 0.000 0.262 94 I C 0.647 176.741 176.117 -0.037 0.000 1.132 94 I CA 0.785 62.058 61.300 -0.045 0.000 1.450 94 I CB -0.025 37.953 38.000 -0.037 0.000 1.315 94 I HN 0.827 nan 8.210 nan 0.000 0.460 95 D N 0.070 120.451 120.400 -0.032 0.000 2.533 95 D HA 0.318 4.958 4.640 0.000 0.000 0.247 95 D C -2.471 173.816 176.300 -0.022 0.000 1.056 95 D CA -1.828 52.154 54.000 -0.032 0.000 1.054 95 D CB 0.985 41.768 40.800 -0.028 0.000 1.400 95 D HN -0.227 nan 8.370 nan 0.000 0.533 96 P HA -0.007 nan 4.420 nan 0.000 0.221 96 P C 0.953 178.272 177.300 0.033 0.000 1.150 96 P CA 1.203 64.299 63.100 -0.008 0.000 0.800 96 P CB 0.139 31.823 31.700 -0.028 0.000 0.787 97 T N -0.807 113.754 114.554 0.012 0.000 2.904 97 T HA -0.089 4.261 4.350 0.000 0.000 0.267 97 T C 1.251 176.005 174.700 0.089 0.000 1.059 97 T CA 1.193 63.314 62.100 0.035 0.000 1.137 97 T CB -0.782 68.069 68.868 -0.028 0.000 0.879 97 T HN 0.123 nan 8.240 nan 0.000 0.467 98 D N 1.552 121.981 120.400 0.049 0.000 2.144 98 D HA -0.020 4.620 4.640 0.000 0.000 0.199 98 D C 2.306 178.662 176.300 0.093 0.000 0.984 98 D CA 1.151 55.182 54.000 0.052 0.000 0.834 98 D CB -0.288 40.516 40.800 0.008 0.000 0.955 98 D HN 0.415 nan 8.370 nan 0.000 0.465 99 A N 0.511 123.383 122.820 0.087 0.000 1.872 99 A HA -0.127 4.193 4.320 0.000 0.000 0.214 99 A C 2.097 179.772 177.584 0.151 0.000 1.187 99 A CA 0.855 52.955 52.037 0.105 0.000 0.614 99 A CB -0.994 18.033 19.000 0.045 0.000 0.826 99 A HN 0.228 nan 8.150 nan 0.000 0.442 100 F N 0.898 120.854 119.950 0.010 0.000 2.065 100 F HA -0.204 4.323 4.527 0.000 0.000 0.298 100 F C 1.900 177.706 175.800 0.010 0.000 1.112 100 F CA 2.042 60.037 58.000 -0.008 0.000 1.212 100 F CB -0.392 38.572 39.000 -0.060 0.000 0.975 100 F HN 0.142 nan 8.300 nan 0.000 0.476 101 L N -1.119 120.061 121.223 -0.072 0.000 2.056 101 L HA -0.189 4.151 4.340 0.000 0.000 0.207 101 L C 2.438 179.266 176.870 -0.070 0.000 1.078 101 L CA 1.318 56.069 54.840 -0.148 0.000 0.749 101 L CB -0.967 41.099 42.059 0.012 0.000 0.901 101 L HN 0.237 nan 8.230 nan 0.000 0.433 102 F N 1.267 121.161 119.950 -0.092 0.000 2.095 102 F HA -0.182 4.345 4.527 0.000 0.000 0.298 102 F C 2.251 178.011 175.800 -0.067 0.000 1.104 102 F CA 1.690 59.663 58.000 -0.044 0.000 1.232 102 F CB -0.795 38.211 39.000 0.010 0.000 0.987 102 F HN -0.010 nan 8.300 nan 0.000 0.475 103 G N -0.693 108.055 108.800 -0.086 0.000 2.422 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 103 G C 1.458 176.194 174.900 -0.273 0.000 1.146 103 G CA 0.774 45.757 45.100 -0.196 0.000 0.769 103 G HN 0.382 nan 8.290 nan 0.000 0.547 104 Q N -0.280 119.310 119.800 -0.350 0.000 2.204 104 Q HA 0.219 4.559 4.340 0.000 0.000 0.198 104 Q C 2.671 178.553 176.000 -0.196 0.000 0.946 104 Q CA 0.438 56.056 55.803 -0.308 0.000 0.859 104 Q CB 0.122 28.571 28.738 -0.480 0.000 0.946 104 Q HN 0.570 nan 8.270 nan 0.000 0.474 105 I N 0.242 120.704 120.570 -0.179 0.000 2.429 105 I HA -0.135 4.035 4.170 0.000 0.000 0.247 105 I C 1.041 177.060 176.117 -0.164 0.000 1.099 105 I CA 0.922 62.154 61.300 -0.114 0.000 1.422 105 I CB -0.019 37.955 38.000 -0.043 0.000 1.112 105 I HN 0.136 nan 8.210 nan 0.000 0.430 106 N N -0.333 118.212 118.700 -0.259 0.000 2.432 106 N HA -0.070 4.670 4.740 0.000 0.000 0.174 106 N C 0.004 175.239 175.510 -0.457 0.000 1.037 106 N CA 0.146 52.990 53.050 -0.342 0.000 0.892 106 N CB 0.220 38.491 38.487 -0.359 0.000 1.049 106 N HN 0.048 nan 8.380 nan 0.000 0.442 107 D N 0.488 120.574 120.400 -0.523 0.000 2.704 107 D HA -0.129 4.511 4.640 0.000 0.000 0.232 107 D C 0.248 176.342 176.300 -0.344 0.000 1.183 107 D CA 0.811 54.584 54.000 -0.378 0.000 0.647 107 D CB -1.172 39.500 40.800 -0.214 0.000 1.013 107 D HN 0.385 nan 8.370 nan 0.000 0.415 108 G N 0.504 108.936 108.800 -0.612 0.000 2.588 108 G HA2 0.340 4.300 3.960 0.000 0.000 0.281 108 G HA3 0.340 4.300 3.960 0.000 0.000 0.281 108 G C 0.942 175.922 174.900 0.133 0.000 1.236 108 G CA -0.020 44.991 45.100 -0.149 0.000 0.969 108 G HN 0.376 nan 8.290 nan 0.000 0.504 109 N N -1.506 117.255 118.700 0.100 0.000 2.238 109 N HA 0.472 5.212 4.740 0.000 0.000 0.235 109 N C -0.195 174.849 175.510 -0.777 0.000 1.209 109 N CA 0.209 53.132 53.050 -0.212 0.000 0.879 109 N CB 0.992 39.485 38.487 0.009 0.000 1.136 109 N HN 0.728 nan 8.380 nan 0.000 0.517 110 A N 0.298 122.729 122.820 -0.647 0.000 2.605 110 A HA 0.690 5.010 4.320 0.000 0.000 0.294 110 A C -1.541 175.904 177.584 -0.231 0.000 1.062 110 A CA -0.991 50.708 52.037 -0.563 0.000 0.682 110 A CB 0.818 19.672 19.000 -0.242 0.000 1.278 110 A HN 0.350 nan 8.150 nan 0.000 0.410 111 I N -1.364 119.149 120.570 -0.095 0.000 2.769 111 I HA 0.884 5.054 4.170 0.000 0.000 0.298 111 I C -0.291 175.818 176.117 -0.012 0.000 1.128 111 I CA -0.599 60.653 61.300 -0.081 0.000 1.031 111 I CB 2.099 40.117 38.000 0.031 0.000 1.235 111 I HN 0.596 nan 8.210 nan 0.000 0.423 115 Y N -0.546 119.707 120.300 -0.078 0.000 2.481 115 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 115 Y C 1.894 177.563 175.900 -0.386 0.000 1.151 115 Y CA 0.290 58.156 58.100 -0.390 0.000 1.238 115 Y CB 0.806 39.021 38.460 -0.409 0.000 1.179 115 Y HN 0.239 nan 8.280 nan 0.000 0.524 116 S N -1.091 114.614 115.700 0.008 0.000 3.249 116 S HA 0.084 4.554 4.470 0.000 0.000 0.237 116 S C 0.504 175.179 174.600 0.125 0.000 1.007 116 S CA -0.466 57.774 58.200 0.067 0.000 0.811 116 S CB 0.315 63.531 63.200 0.026 0.000 0.832 116 S HN 0.079 nan 8.310 nan 0.000 0.573 117 K N 1.623 122.062 120.400 0.065 0.000 2.453 117 K HA 0.251 4.571 4.320 0.000 0.000 0.280 117 K C 0.930 177.586 176.600 0.093 0.000 1.045 117 K CA 0.995 57.315 56.287 0.054 0.000 1.059 117 K CB -0.125 32.380 32.500 0.007 0.000 0.901 117 K HN 0.492 nan 8.250 nan 0.000 0.475 118 G N 3.983 112.830 108.800 0.078 0.000 2.184 118 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 118 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 118 G C -0.067 174.887 174.900 0.089 0.000 0.975 118 G CA 0.089 45.225 45.100 0.060 0.000 0.642 118 G HN 0.627 nan 8.290 nan 0.000 0.536 119 F N 2.597 122.564 119.950 0.027 0.000 2.515 119 F HA 0.554 5.081 4.527 0.000 0.000 0.353 119 F C 1.100 176.940 175.800 0.066 0.000 1.213 119 F CA 0.743 58.780 58.000 0.062 0.000 1.194 119 F CB 0.177 39.234 39.000 0.095 0.000 1.488 119 F HN 0.270 nan 8.300 nan 0.000 0.619 120 G N 2.619 111.380 108.800 -0.066 0.000 3.291 120 G HA2 0.117 4.077 3.960 0.000 0.000 0.173 120 G HA3 0.117 4.077 3.960 0.000 0.000 0.173 120 G C -1.286 173.648 174.900 0.057 0.000 1.099 120 G CA -0.650 44.462 45.100 0.020 0.000 0.794 120 G HN 0.205 nan 8.290 nan 0.000 0.651 121 W N 1.011 122.260 121.300 -0.085 0.000 2.385 121 W HA 0.362 5.022 4.660 0.000 0.000 0.336 121 W C 1.253 177.695 176.519 -0.129 0.000 1.351 121 W CA 0.869 58.163 57.345 -0.085 0.000 1.295 121 W CB -0.578 28.851 29.460 -0.052 0.000 1.239 121 W HN 1.353 nan 8.180 nan 0.000 0.565 122 A N 2.119 124.980 122.820 0.068 0.000 2.979 122 A HA -0.232 4.088 4.320 0.000 0.000 0.260 122 A C 1.787 179.295 177.584 -0.127 0.000 1.282 122 A CA 1.692 53.707 52.037 -0.036 0.000 0.971 122 A CB -1.924 17.074 19.000 -0.004 0.000 1.124 122 A HN 1.292 nan 8.150 nan 0.000 0.826 123 A N 0.231 122.883 122.820 -0.279 0.000 2.024 123 A HA -0.085 4.235 4.320 0.000 0.000 0.220 123 A C 1.860 179.221 177.584 -0.372 0.000 1.164 123 A CA 2.003 53.709 52.037 -0.551 0.000 0.643 123 A CB -0.423 17.740 19.000 -1.395 0.000 0.806 123 A HN 1.221 nan 8.150 nan 0.000 0.451 124 E N 0.572 120.651 120.200 -0.201 0.000 2.285 124 E HA -0.095 4.255 4.350 0.000 0.000 0.194 124 E C 1.760 178.354 176.600 -0.009 0.000 0.997 124 E CA 0.905 57.311 56.400 0.010 0.000 0.845 124 E CB -0.579 29.171 29.700 0.083 0.000 0.782 124 E HN 0.643 nan 8.360 nan 0.000 0.491 125 L N 0.738 121.930 121.223 -0.052 0.000 2.131 125 L HA -0.040 4.300 4.340 0.000 0.000 0.206 125 L C 2.526 179.355 176.870 -0.067 0.000 1.087 125 L CA 1.284 56.098 54.840 -0.043 0.000 0.767 125 L CB -0.591 41.442 42.059 -0.043 0.000 0.917 125 L HN 0.167 nan 8.230 nan 0.000 0.441 126 N N 0.672 119.318 118.700 -0.090 0.000 2.188 126 N HA -0.159 4.581 4.740 0.000 0.000 0.184 126 N C 1.900 177.320 175.510 -0.150 0.000 1.018 126 N CA 1.124 54.114 53.050 -0.100 0.000 0.858 126 N CB -0.080 38.350 38.487 -0.096 0.000 0.989 126 N HN 0.181 nan 8.380 nan 0.000 0.426 127 L N 0.225 121.356 121.223 -0.153 0.000 2.012 127 L HA -0.229 4.111 4.340 0.000 0.000 0.210 127 L C 2.492 178.975 176.870 -0.645 0.000 1.073 127 L CA 1.436 56.062 54.840 -0.357 0.000 0.748 127 L CB -0.669 41.324 42.059 -0.110 0.000 0.891 127 L HN 0.388 nan 8.230 nan 0.000 0.431 128 Q N -0.183 119.471 119.800 -0.242 0.000 2.061 128 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 128 Q C 1.884 177.844 176.000 -0.067 0.000 0.984 128 Q CA 1.713 57.480 55.803 -0.060 0.000 0.846 128 Q CB -0.220 28.545 28.738 0.045 0.000 0.902 128 Q HN 0.505 nan 8.270 nan 0.000 0.421 129 D N 0.032 120.379 120.400 -0.089 0.000 2.149 129 D HA -0.132 4.508 4.640 0.000 0.000 0.198 129 D C 1.961 178.219 176.300 -0.070 0.000 0.990 129 D CA 0.922 54.889 54.000 -0.057 0.000 0.839 129 D CB -0.139 40.626 40.800 -0.058 0.000 0.948 129 D HN 0.056 nan 8.370 nan 0.000 0.460 130 V N 0.583 120.401 119.914 -0.159 0.000 2.379 130 V HA -0.235 3.885 4.120 0.000 0.000 0.245 130 V C 2.073 178.109 176.094 -0.098 0.000 1.044 130 V CA 1.232 63.444 62.300 -0.146 0.000 1.036 130 V CB -0.607 31.093 31.823 -0.205 0.000 0.664 130 V HN 0.135 nan 8.190 nan 0.000 0.453 131 Y N 0.789 121.073 120.300 -0.027 0.000 2.224 131 Y HA -0.124 4.426 4.550 0.000 0.000 0.289 131 Y C 2.622 178.486 175.900 -0.061 0.000 1.146 131 Y CA 0.808 58.863 58.100 -0.075 0.000 1.182 131 Y CB -0.888 37.709 38.460 0.229 0.000 0.983 131 Y HN 0.170 nan 8.280 nan 0.000 0.524 132 R N 0.121 120.720 120.500 0.164 0.000 2.105 132 R HA -0.146 4.194 4.340 0.000 0.000 0.239 132 R C 2.012 178.355 176.300 0.072 0.000 1.135 132 R CA 1.205 57.380 56.100 0.125 0.000 0.967 132 R CB -0.102 30.253 30.300 0.091 0.000 0.861 132 R HN 0.180 nan 8.270 nan 0.000 0.442 133 K N 0.531 120.948 120.400 0.028 0.000 2.217 133 K HA -0.026 4.294 4.320 0.000 0.000 0.202 133 K C 2.036 178.630 176.600 -0.011 0.000 1.051 133 K CA 0.898 57.219 56.287 0.056 0.000 0.952 133 K CB -0.011 32.545 32.500 0.093 0.000 0.736 133 K HN 0.241 nan 8.250 nan 0.000 0.453 134 L N -0.918 120.184 121.223 -0.202 0.000 2.202 134 L HA 0.027 4.367 4.340 0.000 0.000 0.205 134 L C 1.154 177.779 176.870 -0.408 0.000 1.083 134 L CA 0.639 55.209 54.840 -0.451 0.000 0.790 134 L CB -0.019 41.450 42.059 -0.983 0.000 0.942 134 L HN -0.027 nan 8.230 nan 0.000 0.452 135 F N -1.505 118.442 119.950 -0.005 0.000 2.661 135 F HA 0.264 4.791 4.527 0.000 0.000 0.306 135 F C 0.213 176.118 175.800 0.174 0.000 1.094 135 F CA -0.877 57.114 58.000 -0.015 0.000 1.254 135 F CB 0.027 38.994 39.000 -0.055 0.000 1.040 135 F HN -0.122 nan 8.300 nan 0.000 0.562 136 D N -0.050 120.491 120.400 0.235 0.000 2.629 136 D HA 0.525 5.165 4.640 0.000 0.000 0.250 136 D C 0.133 176.513 176.300 0.134 0.000 1.126 136 D CA 0.443 54.555 54.000 0.186 0.000 0.852 136 D CB 1.585 42.475 40.800 0.151 0.000 1.335 136 D HN 0.316 nan 8.370 nan 0.000 0.518 137 G N 2.649 111.521 108.800 0.121 0.000 2.603 137 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 137 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 137 G C -0.760 174.191 174.900 0.085 0.000 1.286 137 G CA -0.897 44.261 45.100 0.098 0.000 0.871 137 G HN 0.508 nan 8.290 nan 0.000 0.568 138 E N 0.634 120.875 120.200 0.068 0.000 2.354 138 E HA 0.425 4.775 4.350 0.000 0.000 0.269 138 E C 0.653 177.267 176.600 0.024 0.000 1.036 138 E CA -0.428 56.000 56.400 0.048 0.000 0.876 138 E CB 0.742 30.466 29.700 0.040 0.000 1.009 138 E HN 0.424 nan 8.360 nan 0.000 0.416 139 R N 0.529 121.033 120.500 0.006 0.000 2.691 139 R HA 0.386 4.726 4.340 0.000 0.000 0.259 139 R C 0.747 177.016 176.300 -0.052 0.000 1.048 139 R CA -0.350 55.729 56.100 -0.036 0.000 1.086 139 R CB 0.719 31.003 30.300 -0.027 0.000 1.166 139 R HN 0.877 nan 8.270 nan 0.000 0.526 140 G N 0.583 109.326 108.800 -0.096 0.000 2.203 140 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 140 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 140 G C 0.555 175.416 174.900 -0.066 0.000 1.012 140 G CA 0.555 45.597 45.100 -0.096 0.000 0.749 140 G HN 0.494 nan 8.290 nan 0.000 0.512 141 L N 0.100 121.290 121.223 -0.054 0.000 2.554 141 L HA 0.382 4.722 4.340 0.000 0.000 0.226 141 L C 1.715 178.577 176.870 -0.013 0.000 1.137 141 L CA 0.544 55.372 54.840 -0.020 0.000 0.863 141 L CB -0.470 41.596 42.059 0.010 0.000 0.985 141 L HN 1.061 nan 8.230 nan 0.000 0.451 142 G N -0.050 108.730 108.800 -0.032 0.000 2.728 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.686 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.686 142 G C -1.301 173.647 174.900 0.081 0.000 1.337 142 G CA -0.555 44.544 45.100 -0.003 0.000 0.861 142 G HN 0.108 nan 8.290 nan 0.000 0.597 143 Y N 2.472 122.756 120.300 -0.027 0.000 2.390 143 Y HA 0.566 5.116 4.550 0.000 0.000 0.324 143 Y C -2.377 173.544 175.900 0.034 0.000 1.151 143 Y CA -1.806 56.318 58.100 0.039 0.000 1.053 143 Y CB 1.915 40.444 38.460 0.114 0.000 1.277 143 Y HN 0.650 nan 8.280 nan 0.000 0.432 144 P HA 0.246 nan 4.420 nan 0.000 0.269 144 P C 0.490 177.609 177.300 -0.301 0.000 1.209 144 P CA -0.282 62.405 63.100 -0.689 0.000 0.776 144 P CB 0.937 32.393 31.700 -0.406 0.000 0.876 145 R N 2.117 122.450 120.500 -0.278 0.000 2.159 145 R HA -0.139 4.201 4.340 0.000 0.000 0.237 145 R C 1.703 177.953 176.300 -0.084 0.000 1.131 145 R CA 1.270 57.303 56.100 -0.112 0.000 0.982 145 R CB -0.498 29.761 30.300 -0.069 0.000 0.868 145 R HN 0.669 nan 8.270 nan 0.000 0.453 146 E N 0.549 120.689 120.200 -0.100 0.000 2.409 146 E HA -0.164 4.186 4.350 0.000 0.000 0.198 146 E C 0.951 177.520 176.600 -0.052 0.000 1.024 146 E CA 0.873 57.234 56.400 -0.065 0.000 0.861 146 E CB -0.128 29.535 29.700 -0.061 0.000 0.788 146 E HN 0.263 nan 8.360 nan 0.000 0.521 147 R N 0.065 120.530 120.500 -0.058 0.000 2.393 147 R HA 0.320 4.660 4.340 0.000 0.000 0.244 147 R C 1.958 178.240 176.300 -0.030 0.000 0.920 147 R CA 0.455 56.533 56.100 -0.037 0.000 1.076 147 R CB 0.320 30.603 30.300 -0.028 0.000 1.119 147 R HN 0.186 nan 8.270 nan 0.000 0.524 148 A N 1.567 124.367 122.820 -0.033 0.000 1.883 148 A HA -0.199 4.121 4.320 0.000 0.000 0.217 148 A C 1.901 179.469 177.584 -0.027 0.000 1.186 148 A CA 1.335 53.356 52.037 -0.027 0.000 0.624 148 A CB -0.113 18.873 19.000 -0.023 0.000 0.822 148 A HN 0.122 nan 8.150 nan 0.000 0.444 149 E N -0.035 120.150 120.200 -0.025 0.000 2.072 149 E HA -0.034 4.316 4.350 0.000 0.000 0.191 149 E C 1.102 177.687 176.600 -0.026 0.000 0.985 149 E CA 0.208 56.593 56.400 -0.024 0.000 0.801 149 E CB -0.372 29.316 29.700 -0.020 0.000 0.750 149 E HN 0.679 nan 8.360 nan 0.000 0.452 153 K N 0.808 121.181 120.400 -0.046 0.000 2.062 153 K HA 0.070 4.390 4.320 0.000 0.000 0.205 153 K C 1.403 177.976 176.600 -0.046 0.000 1.051 153 K CA 1.451 57.714 56.287 -0.040 0.000 0.941 153 K CB -0.088 32.395 32.500 -0.029 0.000 0.719 153 K HN 0.127 nan 8.250 nan 0.000 0.440 154 N N 1.070 119.742 118.700 -0.047 0.000 2.223 154 N HA -0.105 4.635 4.740 0.000 0.000 0.185 154 N C 1.618 177.084 175.510 -0.074 0.000 1.016 154 N CA 1.006 54.027 53.050 -0.047 0.000 0.863 154 N CB -0.029 38.436 38.487 -0.037 0.000 0.983 154 N HN 0.183 nan 8.380 nan 0.000 0.429 155 R N -0.038 120.401 120.500 -0.103 0.000 2.096 155 R HA -0.027 4.314 4.340 0.000 0.000 0.235 155 R C 2.234 178.434 176.300 -0.167 0.000 1.127 155 R CA 1.236 57.235 56.100 -0.169 0.000 0.968 155 R CB -0.546 29.640 30.300 -0.190 0.000 0.861 155 R HN 0.215 nan 8.270 nan 0.000 0.440 156 G N 1.169 109.903 108.800 -0.110 0.000 2.422 156 G HA2 -0.216 3.745 3.960 0.000 0.000 0.218 156 G HA3 -0.216 3.745 3.960 0.000 0.000 0.218 156 G C 1.439 176.305 174.900 -0.057 0.000 1.146 156 G CA 0.529 45.580 45.100 -0.082 0.000 0.769 156 G HN 0.173 nan 8.290 nan 0.000 0.547 157 I N -0.023 120.519 120.570 -0.047 0.000 2.353 157 I HA -0.034 4.136 4.170 0.000 0.000 0.248 157 I C 2.479 178.589 176.117 -0.012 0.000 1.119 157 I CA 0.260 61.546 61.300 -0.023 0.000 1.417 157 I CB -0.094 37.895 38.000 -0.018 0.000 1.078 157 I HN 0.161 nan 8.210 nan 0.000 0.421 158 L N 1.142 122.345 121.223 -0.033 0.000 2.046 158 L HA -0.153 4.187 4.340 0.000 0.000 0.208 158 L C 2.571 179.464 176.870 0.039 0.000 1.077 158 L CA 1.784 56.621 54.840 -0.005 0.000 0.747 158 L CB -0.650 41.375 42.059 -0.057 0.000 0.896 158 L HN 0.074 nan 8.230 nan 0.000 0.432 159 R N -0.323 120.152 120.500 -0.042 0.000 2.096 159 R HA -0.144 4.196 4.340 0.000 0.000 0.235 159 R C 2.120 178.478 176.300 0.097 0.000 1.127 159 R CA 1.706 57.845 56.100 0.065 0.000 0.968 159 R CB -0.382 29.900 30.300 -0.031 0.000 0.861 159 R HN 0.565 nan 8.270 nan 0.000 0.440 160 E N 0.652 120.877 120.200 0.042 0.000 2.106 160 E HA -0.195 4.155 4.350 0.000 0.000 0.192 160 E C 2.002 178.630 176.600 0.047 0.000 0.984 160 E CA 0.855 57.279 56.400 0.039 0.000 0.806 160 E CB -0.121 29.590 29.700 0.018 0.000 0.750 160 E HN 0.122 nan 8.360 nan 0.000 0.458 161 L N 1.823 123.077 121.223 0.052 0.000 2.017 161 L HA -0.193 4.147 4.340 0.000 0.000 0.208 161 L C 2.249 179.157 176.870 0.064 0.000 1.073 161 L CA 1.943 56.814 54.840 0.051 0.000 0.745 161 L CB -0.252 41.838 42.059 0.052 0.000 0.894 161 L HN -0.124 nan 8.230 nan 0.000 0.432 162 K N -0.953 119.511 120.400 0.107 0.000 2.211 162 K HA -0.164 4.156 4.320 0.000 0.000 0.203 162 K C 1.620 178.253 176.600 0.056 0.000 1.050 162 K CA 1.373 57.715 56.287 0.092 0.000 0.945 162 K CB -0.077 32.514 32.500 0.151 0.000 0.732 162 K HN 0.382 nan 8.250 nan 0.000 0.451 163 D N 0.181 120.623 120.400 0.070 0.000 2.219 163 D HA -0.106 4.534 4.640 0.000 0.000 0.205 163 D C 1.545 177.859 176.300 0.023 0.000 0.970 163 D CA 1.113 55.139 54.000 0.043 0.000 0.851 163 D CB 0.060 40.887 40.800 0.046 0.000 0.943 163 D HN 0.340 nan 8.370 nan 0.000 0.488 164 A N -0.122 122.713 122.820 0.025 0.000 1.975 164 A HA -0.036 4.284 4.320 0.000 0.000 0.215 164 A C 2.266 179.854 177.584 0.008 0.000 1.170 164 A CA 1.349 53.395 52.037 0.015 0.000 0.656 164 A CB -0.207 18.802 19.000 0.016 0.000 0.821 164 A HN 0.184 nan 8.150 nan 0.000 0.449 165 S N -1.708 113.998 115.700 0.010 0.000 2.406 165 S HA 0.009 4.479 4.470 0.000 0.000 0.224 165 S C 0.623 175.217 174.600 -0.011 0.000 1.030 165 S CA 0.542 58.742 58.200 0.001 0.000 0.958 165 S CB -0.352 62.850 63.200 0.004 0.000 0.811 165 S HN 0.555 nan 8.310 nan 0.000 0.489 166 C N 2.843 122.134 119.300 -0.015 0.000 2.376 166 C HA 0.618 5.078 4.460 0.000 0.000 0.335 166 C C 0.481 175.455 174.990 -0.027 0.000 1.229 166 C CA -1.142 57.857 59.018 -0.030 0.000 1.867 166 C CB 0.721 28.431 27.740 -0.051 0.000 2.319 166 C HN 0.517 nan 8.230 nan 0.000 0.515 167 R N 1.960 122.441 120.500 -0.033 0.000 2.615 167 R HA 0.224 4.564 4.340 0.000 0.000 0.270 167 R C 0.599 176.877 176.300 -0.037 0.000 1.081 167 R CA -0.178 55.902 56.100 -0.033 0.000 1.154 167 R CB 0.513 30.790 30.300 -0.037 0.000 1.063 167 R HN 0.825 nan 8.270 nan 0.000 0.519 171 T N -0.302 114.180 114.554 -0.119 0.000 2.788 171 T HA -0.096 4.254 4.350 0.000 0.000 0.268 171 T C 1.732 176.359 174.700 -0.122 0.000 1.044 171 T CA 1.974 64.002 62.100 -0.120 0.000 1.139 171 T CB -0.207 68.615 68.868 -0.077 0.000 0.867 171 T HN 0.166 nan 8.240 nan 0.000 0.454 172 V N 1.602 121.456 119.914 -0.101 0.000 2.343 172 V HA -0.116 4.004 4.120 0.000 0.000 0.247 172 V C 2.477 178.511 176.094 -0.100 0.000 1.051 172 V CA 1.426 63.674 62.300 -0.086 0.000 1.036 172 V CB -0.675 31.105 31.823 -0.070 0.000 0.654 172 V HN 0.458 nan 8.190 nan 0.000 0.451 173 L N -0.463 120.682 121.223 -0.130 0.000 2.127 173 L HA -0.202 4.138 4.340 0.000 0.000 0.211 173 L C 2.433 179.194 176.870 -0.181 0.000 1.089 173 L CA 1.659 56.425 54.840 -0.124 0.000 0.757 173 L CB -0.557 41.425 42.059 -0.128 0.000 0.899 173 L HN 0.320 nan 8.230 nan 0.000 0.434 174 K N -0.898 119.298 120.400 -0.339 0.000 2.418 174 K HA -0.022 4.298 4.320 0.000 0.000 0.195 174 K C 1.721 178.264 176.600 -0.093 0.000 1.035 174 K CA 1.353 57.457 56.287 -0.305 0.000 1.003 174 K CB 0.146 32.417 32.500 -0.381 0.000 0.793 174 K HN 0.440 nan 8.250 nan 0.000 0.494 175 T N -3.026 111.479 114.554 -0.082 0.000 2.959 175 T HA 0.132 4.482 4.350 0.000 0.000 0.254 175 T C 0.753 175.434 174.700 -0.032 0.000 1.003 175 T CA -0.397 61.675 62.100 -0.046 0.000 0.950 175 T CB 0.083 68.920 68.868 -0.053 0.000 1.090 175 T HN -0.078 nan 8.240 nan 0.000 0.503 176 V N 2.599 122.493 119.914 -0.033 0.000 3.376 176 V HA 0.208 4.328 4.120 0.000 0.000 0.303 176 V C 0.210 176.294 176.094 -0.017 0.000 1.100 176 V CA -0.519 61.764 62.300 -0.029 0.000 1.126 176 V CB 0.897 32.697 31.823 -0.037 0.000 1.085 176 V HN 0.545 nan 8.190 nan 0.000 0.480 177 D N 2.987 123.371 120.400 -0.026 0.000 2.472 177 D HA -0.029 4.611 4.640 0.000 0.000 0.248 177 D C 0.784 177.072 176.300 -0.020 0.000 1.174 177 D CA 0.189 54.175 54.000 -0.024 0.000 0.883 177 D CB 1.297 42.075 40.800 -0.036 0.000 1.149 177 D HN 0.608 nan 8.370 nan 0.000 0.488 178 Q N 2.956 122.751 119.800 -0.008 0.000 2.172 178 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 178 Q C 1.022 177.005 176.000 -0.029 0.000 0.964 178 Q CA 0.903 56.705 55.803 -0.002 0.000 0.855 178 Q CB 0.177 28.923 28.738 0.014 0.000 0.918 178 Q HN 0.629 nan 8.270 nan 0.000 0.444 179 D N 0.555 120.934 120.400 -0.035 0.000 2.224 179 D HA -0.097 4.543 4.640 0.000 0.000 0.205 179 D C 1.970 178.234 176.300 -0.059 0.000 0.965 179 D CA 0.361 54.334 54.000 -0.046 0.000 0.852 179 D CB 0.092 40.867 40.800 -0.040 0.000 0.947 179 D HN 0.128 nan 8.370 nan 0.000 0.494 180 L N 0.671 121.858 121.223 -0.060 0.000 2.109 180 L HA -0.060 4.280 4.340 0.000 0.000 0.207 180 L C 2.004 178.821 176.870 -0.088 0.000 1.086 180 L CA 1.042 55.837 54.840 -0.075 0.000 0.760 180 L CB -0.429 41.585 42.059 -0.074 0.000 0.910 180 L HN -0.055 nan 8.230 nan 0.000 0.437 181 L N -0.228 120.948 121.223 -0.077 0.000 2.056 181 L HA -0.146 4.194 4.340 0.000 0.000 0.207 181 L C 2.635 179.422 176.870 -0.138 0.000 1.078 181 L CA 1.703 56.486 54.840 -0.094 0.000 0.749 181 L CB -0.714 41.321 42.059 -0.041 0.000 0.901 181 L HN 0.232 nan 8.230 nan 0.000 0.433 182 R N -0.553 119.878 120.500 -0.114 0.000 2.096 182 R HA -0.088 4.252 4.340 0.000 0.000 0.235 182 R C 2.226 178.439 176.300 -0.145 0.000 1.127 182 R CA 1.239 57.259 56.100 -0.133 0.000 0.968 182 R CB -0.587 29.657 30.300 -0.093 0.000 0.861 182 R HN 0.536 nan 8.270 nan 0.000 0.440 183 A N 1.129 123.878 122.820 -0.118 0.000 1.930 183 A HA -0.049 4.271 4.320 0.000 0.000 0.217 183 A C 2.333 179.838 177.584 -0.133 0.000 1.175 183 A CA 1.470 53.444 52.037 -0.106 0.000 0.627 183 A CB -0.524 18.425 19.000 -0.084 0.000 0.815 183 A HN 0.376 nan 8.150 nan 0.000 0.443 184 A N 0.302 123.025 122.820 -0.160 0.000 2.019 184 A HA -0.002 4.318 4.320 0.000 0.000 0.219 184 A C 1.827 179.250 177.584 -0.269 0.000 1.164 184 A CA 1.424 53.353 52.037 -0.179 0.000 0.644 184 A CB -0.660 18.234 19.000 -0.177 0.000 0.805 184 A HN 1.050 nan 8.150 nan 0.000 0.449 185 I N -5.086 115.236 120.570 -0.413 0.000 3.974 185 I HA 0.530 4.700 4.170 0.000 0.000 0.334 185 I C 1.399 177.216 176.117 -0.499 0.000 1.437 185 I CA 0.489 61.286 61.300 -0.837 0.000 1.113 185 I CB 0.294 37.425 38.000 -1.448 0.000 1.063 185 I HN 0.059 nan 8.210 nan 0.000 0.400 186 A N 1.401 124.089 122.820 -0.220 0.000 2.206 186 A HA 0.352 4.672 4.320 0.000 0.000 0.211 186 A C 1.547 179.145 177.584 0.023 0.000 1.158 186 A CA 0.490 52.476 52.037 -0.084 0.000 0.761 186 A CB -0.997 17.965 19.000 -0.063 0.000 0.801 186 A HN 0.557 nan 8.150 nan 0.000 0.473 187 G N -0.430 108.415 108.800 0.076 0.000 2.391 187 G HA2 0.141 4.101 3.960 0.000 0.000 0.234 187 G HA3 0.141 4.101 3.960 0.000 0.000 0.234 187 G C 0.620 175.648 174.900 0.213 0.000 1.284 187 G CA 0.400 45.605 45.100 0.175 0.000 0.873 187 G HN 0.575 nan 8.290 nan 0.000 0.549 188 E N 1.002 121.323 120.200 0.201 0.000 2.147 188 E HA -0.200 4.150 4.350 0.000 0.000 0.199 188 E C 1.278 177.966 176.600 0.145 0.000 1.005 188 E CA 1.302 57.790 56.400 0.147 0.000 0.810 188 E CB 0.061 29.823 29.700 0.104 0.000 0.736 188 E HN 0.379 nan 8.360 nan 0.000 0.460 189 K N -0.373 120.136 120.400 0.181 0.000 2.414 189 K HA 0.040 4.360 4.320 0.000 0.000 0.204 189 K C 1.081 177.763 176.600 0.136 0.000 1.026 189 K CA -0.236 56.121 56.287 0.117 0.000 1.108 189 K CB 0.021 32.543 32.500 0.037 0.000 0.855 189 K HN 0.154 nan 8.250 nan 0.000 0.517 190 F N 2.674 122.691 119.950 0.111 0.000 2.065 190 F HA -0.325 4.202 4.527 0.000 0.000 0.298 190 F C 2.103 178.021 175.800 0.196 0.000 1.112 190 F CA 2.127 60.222 58.000 0.158 0.000 1.212 190 F CB -0.197 38.885 39.000 0.137 0.000 0.975 190 F HN 0.095 nan 8.300 nan 0.000 0.476 191 A N -0.238 122.767 122.820 0.308 0.000 1.908 191 A HA -0.281 4.039 4.320 0.000 0.000 0.218 191 A C 2.229 179.946 177.584 0.223 0.000 1.181 191 A CA 1.900 54.171 52.037 0.390 0.000 0.627 191 A CB -1.164 18.125 19.000 0.481 0.000 0.818 191 A HN 0.637 nan 8.150 nan 0.000 0.445 192 E N -0.367 119.905 120.200 0.120 0.000 2.110 192 E HA -0.153 4.197 4.350 0.000 0.000 0.193 192 E C 1.820 178.432 176.600 0.020 0.000 0.988 192 E CA 1.195 57.635 56.400 0.067 0.000 0.804 192 E CB -0.160 29.565 29.700 0.042 0.000 0.745 192 E HN 0.653 nan 8.360 nan 0.000 0.458 193 L N -0.552 120.631 121.223 -0.066 0.000 2.202 193 L HA 0.028 4.368 4.340 0.000 0.000 0.205 193 L C 2.179 178.972 176.870 -0.128 0.000 1.083 193 L CA 0.262 55.043 54.840 -0.099 0.000 0.790 193 L CB -0.250 41.520 42.059 -0.482 0.000 0.942 193 L HN 0.176 nan 8.230 nan 0.000 0.452 194 F N -0.019 119.686 119.950 -0.409 0.000 2.104 194 F HA -0.132 4.395 4.527 0.000 0.000 0.288 194 F C 2.359 177.924 175.800 -0.391 0.000 1.107 194 F CA 1.273 58.941 58.000 -0.552 0.000 1.208 194 F CB -0.459 37.745 39.000 -1.326 0.000 1.033 194 F HN -0.128 nan 8.300 nan 0.000 0.478 195 Y N 0.629 120.777 120.300 -0.253 0.000 2.224 195 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 195 Y C -0.599 175.151 175.900 -0.250 0.000 1.146 195 Y CA 1.226 59.161 58.100 -0.274 0.000 1.182 195 Y CB -2.435 36.022 38.460 -0.005 0.000 0.983 195 Y HN 0.162 nan 8.280 nan 0.000 0.524 196 P HA -0.058 nan 4.420 nan 0.000 0.230 196 P C 0.555 177.787 177.300 -0.114 0.000 1.158 196 P CA 1.363 64.439 63.100 -0.041 0.000 0.769 196 P CB 0.205 31.907 31.700 0.004 0.000 0.807 197 N N -2.181 116.370 118.700 -0.250 0.000 2.227 197 N HA 0.012 4.752 4.740 0.000 0.000 0.196 197 N C 0.118 175.421 175.510 -0.345 0.000 1.142 197 N CA -0.056 52.824 53.050 -0.283 0.000 0.887 197 N CB -0.140 38.114 38.487 -0.388 0.000 1.022 197 N HN 0.108 nan 8.380 nan 0.000 0.500 198 C N 2.429 121.417 119.300 -0.519 0.000 2.648 198 C HA 0.137 4.597 4.460 0.000 0.000 0.419 198 C C 1.507 176.361 174.990 -0.227 0.000 1.352 198 C CA 0.115 58.825 59.018 -0.512 0.000 1.816 198 C CB -0.389 26.843 27.740 -0.847 0.000 2.598 198 C HN 0.323 nan 8.230 nan 0.000 0.598 199 K N 2.243 122.557 120.400 -0.143 0.000 2.353 199 K HA 0.121 4.441 4.320 0.000 0.000 0.195 199 K C 0.005 176.589 176.600 -0.026 0.000 1.031 199 K CA 0.072 56.319 56.287 -0.067 0.000 1.079 199 K CB 0.212 32.683 32.500 -0.047 0.000 0.857 199 K HN 0.661 nan 8.250 nan 0.000 0.535 200 D N 1.394 121.787 120.400 -0.012 0.000 2.454 200 D HA 0.047 4.687 4.640 0.000 0.000 0.225 200 D C -0.069 176.269 176.300 0.065 0.000 1.081 200 D CA -0.146 53.873 54.000 0.032 0.000 0.864 200 D CB 1.092 41.922 40.800 0.050 0.000 1.040 200 D HN -0.082 nan 8.370 nan 0.000 0.517 201 D N 2.716 123.152 120.400 0.060 0.000 2.178 201 D HA -0.114 4.526 4.640 0.000 0.000 0.201 201 D C 1.784 178.154 176.300 0.117 0.000 0.980 201 D CA 0.846 54.897 54.000 0.085 0.000 0.842 201 D CB 0.166 41.001 40.800 0.059 0.000 0.948 201 D HN 0.560 nan 8.370 nan 0.000 0.472 202 A N 0.643 123.523 122.820 0.101 0.000 1.902 202 A HA -0.123 4.197 4.320 0.000 0.000 0.217 202 A C 2.349 180.033 177.584 0.166 0.000 1.181 202 A CA 0.795 52.900 52.037 0.112 0.000 0.623 202 A CB -0.591 18.452 19.000 0.071 0.000 0.818 202 A HN 0.181 nan 8.150 nan 0.000 0.443 203 I N -0.444 120.229 120.570 0.172 0.000 2.202 203 I HA -0.241 3.929 4.170 0.000 0.000 0.242 203 I C 2.988 179.314 176.117 0.348 0.000 1.091 203 I CA 0.976 62.418 61.300 0.237 0.000 1.368 203 I CB -0.330 37.801 38.000 0.219 0.000 1.058 203 I HN 0.359 nan 8.210 nan 0.000 0.410 204 A N 1.023 124.061 122.820 0.364 0.000 1.902 204 A HA -0.216 4.104 4.320 0.000 0.000 0.217 204 A C 2.025 179.869 177.584 0.433 0.000 1.181 204 A CA 1.966 54.329 52.037 0.544 0.000 0.623 204 A CB -0.661 18.620 19.000 0.468 0.000 0.818 204 A HN 0.403 nan 8.150 nan 0.000 0.443 205 N N -1.605 117.256 118.700 0.268 0.000 2.244 205 N HA -0.132 4.608 4.740 0.000 0.000 0.183 205 N C 1.495 177.107 175.510 0.169 0.000 1.016 205 N CA 1.445 54.601 53.050 0.177 0.000 0.866 205 N CB -0.581 37.981 38.487 0.125 0.000 0.980 205 N HN 0.664 nan 8.380 nan 0.000 0.430 206 Y N 1.628 122.000 120.300 0.120 0.000 2.145 206 Y HA -0.038 4.512 4.550 0.000 0.000 0.286 206 Y C 2.053 178.011 175.900 0.096 0.000 1.145 206 Y CA 1.315 59.467 58.100 0.086 0.000 1.148 206 Y CB -0.357 38.142 38.460 0.065 0.000 0.981 206 Y HN -0.046 nan 8.280 nan 0.000 0.507 207 L N -0.385 120.920 121.223 0.137 0.000 2.141 207 L HA -0.188 4.152 4.340 0.000 0.000 0.209 207 L C 2.478 179.380 176.870 0.053 0.000 1.094 207 L CA 1.307 56.186 54.840 0.065 0.000 0.763 207 L CB -0.512 41.665 42.059 0.197 0.000 0.908 207 L HN 0.108 nan 8.230 nan 0.000 0.437 208 R N -0.009 120.568 120.500 0.128 0.000 2.120 208 R HA -0.122 4.218 4.340 0.000 0.000 0.234 208 R C 2.537 178.806 176.300 -0.052 0.000 1.123 208 R CA 1.497 57.620 56.100 0.038 0.000 0.975 208 R CB -0.313 29.979 30.300 -0.012 0.000 0.866 208 R HN 0.428 nan 8.270 nan 0.000 0.446 209 S N 0.188 115.816 115.700 -0.120 0.000 2.522 209 S HA 0.031 4.501 4.470 0.000 0.000 0.227 209 S C 0.999 175.476 174.600 -0.205 0.000 0.986 209 S CA 0.056 58.160 58.200 -0.159 0.000 0.929 209 S CB -0.184 62.899 63.200 -0.195 0.000 0.769 209 S HN 0.072 nan 8.310 nan 0.000 0.529 210 L N 0.000 121.078 121.223 -0.241 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.718 54.840 -0.204 0.000 0.813 210 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502