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 1zm7_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.708 174.700 0.014 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 13 K N 1.584 121.992 120.400 0.014 0.000 2.237 13 K HA 0.385 4.652 4.320 -0.088 0.000 0.270 13 K C -0.118 176.535 176.600 0.089 0.000 1.015 13 K CA -0.858 55.459 56.287 0.051 0.000 0.949 13 K CB 0.814 33.355 32.500 0.068 0.000 0.976 13 K HN 0.632 nan 8.250 nan 0.000 0.472 14 Y N 1.354 121.660 120.300 0.010 0.000 2.702 14 Y HA -0.018 4.479 4.550 -0.087 0.000 0.336 14 Y C 1.018 176.953 175.900 0.058 0.000 1.235 14 Y CA 1.255 59.371 58.100 0.027 0.000 1.492 14 Y CB 0.235 38.711 38.460 0.027 0.000 1.308 14 Y HN 0.890 nan 8.280 nan 0.000 0.589 15 A N 3.087 125.460 122.820 -0.744 0.000 3.413 15 A HA -0.356 3.911 4.320 -0.088 0.000 0.268 15 A C 0.660 178.140 177.584 -0.173 0.000 1.128 15 A CA 1.105 52.854 52.037 -0.480 0.000 1.062 15 A CB -2.561 16.215 19.000 -0.373 0.000 1.121 15 A HN 0.844 nan 8.150 nan 0.000 0.895 16 E N -0.492 119.608 120.200 -0.166 0.000 2.465 16 E HA 0.357 4.654 4.350 -0.088 0.000 0.260 16 E C 1.445 177.902 176.600 -0.239 0.000 0.980 16 E CA 1.554 57.769 56.400 -0.308 0.000 0.927 16 E CB -0.173 29.392 29.700 -0.225 0.000 0.934 16 E HN 1.857 nan 8.360 nan 0.000 0.459 17 G N 3.138 111.774 108.800 -0.273 0.000 2.155 17 G HA2 -0.343 3.564 3.960 -0.088 0.000 0.257 17 G HA3 -0.343 3.564 3.960 -0.088 0.000 0.257 17 G C 0.771 175.622 174.900 -0.081 0.000 0.983 17 G CA 0.938 45.952 45.100 -0.142 0.000 0.676 17 G HN 0.762 nan 8.290 nan 0.000 0.528 18 T N -3.431 111.079 114.554 -0.073 0.000 3.054 18 T HA 0.467 4.764 4.350 -0.088 0.000 0.255 18 T C 0.577 175.275 174.700 -0.002 0.000 1.035 18 T CA 0.395 62.468 62.100 -0.045 0.000 0.941 18 T CB 0.621 69.440 68.868 -0.083 0.000 1.026 18 T HN 0.258 nan 8.240 nan 0.000 0.533 19 Q N 2.634 122.452 119.800 0.030 0.000 2.316 19 Q HA 0.501 4.788 4.340 -0.088 0.000 0.264 19 Q C -2.536 173.509 176.000 0.075 0.000 0.987 19 Q CA -2.203 53.640 55.803 0.066 0.000 0.852 19 Q CB 2.197 31.006 28.738 0.118 0.000 1.287 19 Q HN 0.296 nan 8.270 nan 0.000 0.448 20 P HA 0.184 nan 4.420 nan 0.000 0.279 20 P C -0.240 177.148 177.300 0.147 0.000 1.282 20 P CA -0.630 62.539 63.100 0.115 0.000 0.788 20 P CB 0.552 32.318 31.700 0.110 0.000 1.139 21 F N 0.645 120.620 119.950 0.041 0.000 2.579 21 F HA -0.013 4.461 4.527 -0.087 0.000 0.397 21 F C 0.157 175.983 175.800 0.044 0.000 1.027 21 F CA 1.401 59.427 58.000 0.043 0.000 1.217 21 F CB -0.051 38.968 39.000 0.032 0.000 0.986 21 F HN 0.092 nan 8.300 nan 0.000 0.551 22 T N 6.148 120.547 114.554 -0.258 0.000 2.824 22 T HA 0.551 4.848 4.350 -0.088 0.000 0.282 22 T C -0.890 173.728 174.700 -0.137 0.000 0.993 22 T CA -0.630 61.415 62.100 -0.091 0.000 0.967 22 T CB 1.525 70.377 68.868 -0.027 0.000 0.960 22 T HN 0.311 nan 8.240 nan 0.000 0.441 23 V N 4.770 124.692 119.914 0.013 0.000 2.459 23 V HA 0.531 4.598 4.120 -0.088 0.000 0.295 23 V C -0.417 175.714 176.094 0.061 0.000 1.029 23 V CA -0.878 61.449 62.300 0.045 0.000 0.874 23 V CB 1.505 33.387 31.823 0.099 0.000 0.985 23 V HN 0.703 nan 8.190 nan 0.000 0.438 24 L N 5.342 126.618 121.223 0.089 0.000 2.307 24 L HA 0.591 4.878 4.340 -0.088 0.000 0.284 24 L C -0.773 176.173 176.870 0.126 0.000 1.023 24 L CA -0.681 54.240 54.840 0.135 0.000 0.810 24 L CB 1.680 43.874 42.059 0.225 0.000 1.231 24 L HN 0.368 nan 8.230 nan 0.000 0.423 25 I N 2.914 123.565 120.570 0.135 0.000 2.315 25 I HA 0.414 4.531 4.170 -0.088 0.000 0.291 25 I C 0.188 176.414 176.117 0.182 0.000 1.006 25 I CA -0.249 61.132 61.300 0.135 0.000 1.265 25 I CB 1.107 39.200 38.000 0.156 0.000 1.387 25 I HN 0.610 nan 8.210 nan 0.000 0.475 26 E N 3.534 123.849 120.200 0.190 0.000 2.359 26 E HA 0.870 5.167 4.350 -0.088 0.000 0.266 26 E C -0.186 176.613 176.600 0.332 0.000 0.920 26 E CA -0.720 55.856 56.400 0.292 0.000 0.788 26 E CB 3.082 32.936 29.700 0.256 0.000 1.279 26 E HN 0.805 nan 8.360 nan 0.000 0.438 27 G N 1.140 110.169 108.800 0.381 0.000 2.350 27 G HA2 -0.013 3.894 3.960 -0.088 0.000 0.304 27 G HA3 -0.013 3.894 3.960 -0.088 0.000 0.304 27 G C -0.853 174.029 174.900 -0.031 0.000 1.421 27 G CA -0.971 44.279 45.100 0.251 0.000 0.934 27 G HN 0.322 nan 8.290 nan 0.000 0.632 28 N N -0.679 117.906 118.700 -0.192 0.000 2.297 28 N HA 0.208 4.895 4.740 -0.088 0.000 0.232 28 N C 1.073 176.648 175.510 0.108 0.000 1.311 28 N CA -0.300 52.648 53.050 -0.170 0.000 0.897 28 N CB 0.183 38.642 38.487 -0.046 0.000 1.137 28 N HN 0.491 nan 8.380 nan 0.000 0.449 29 I N 0.716 121.421 120.570 0.225 0.000 2.821 29 I HA -0.043 4.074 4.170 -0.088 0.000 0.294 29 I C 1.584 177.797 176.117 0.161 0.000 1.210 29 I CA 0.784 62.240 61.300 0.259 0.000 1.430 29 I CB -0.302 37.900 38.000 0.336 0.000 1.356 29 I HN 0.767 nan 8.210 nan 0.000 0.563 30 G N 4.032 112.912 108.800 0.134 0.000 2.143 30 G HA2 -0.311 3.596 3.960 -0.088 0.000 0.248 30 G HA3 -0.311 3.596 3.960 -0.088 0.000 0.248 30 G C 0.862 175.808 174.900 0.075 0.000 0.991 30 G CA 0.550 45.703 45.100 0.087 0.000 0.689 30 G HN 0.803 nan 8.290 nan 0.000 0.522 31 S N -0.903 114.847 115.700 0.084 0.000 2.527 31 S HA 0.418 4.835 4.470 -0.088 0.000 0.222 31 S C 1.982 176.620 174.600 0.063 0.000 0.985 31 S CA 1.201 59.438 58.200 0.061 0.000 0.921 31 S CB 0.345 63.579 63.200 0.056 0.000 0.772 31 S HN 2.333 nan 8.310 nan 0.000 0.529 32 G N 1.400 110.250 108.800 0.083 0.000 2.145 32 G HA2 -0.203 3.704 3.960 -0.088 0.000 0.176 32 G HA3 -0.203 3.704 3.960 -0.088 0.000 0.176 32 G C 0.527 175.509 174.900 0.136 0.000 1.013 32 G CA 0.160 45.319 45.100 0.098 0.000 0.689 32 G HN 0.482 nan 8.290 nan 0.000 0.506 33 K N -0.453 120.026 120.400 0.133 0.000 2.057 33 K HA -0.050 4.217 4.320 -0.088 0.000 0.207 33 K C 2.576 179.285 176.600 0.182 0.000 1.049 33 K CA 1.839 58.225 56.287 0.166 0.000 0.931 33 K CB -0.236 32.357 32.500 0.154 0.000 0.714 33 K HN 0.338 nan 8.250 nan 0.000 0.440 34 T N 0.791 115.414 114.554 0.114 0.000 2.737 34 T HA -0.119 4.178 4.350 -0.088 0.000 0.265 34 T C 1.962 176.694 174.700 0.053 0.000 1.038 34 T CA 1.769 63.912 62.100 0.071 0.000 1.144 34 T CB -0.435 68.451 68.868 0.029 0.000 0.866 34 T HN 0.257 nan 8.240 nan 0.000 0.434 35 T N 1.209 115.788 114.554 0.041 0.000 2.624 35 T HA -0.200 4.098 4.350 -0.088 0.000 0.268 35 T C 1.604 176.266 174.700 -0.064 0.000 1.041 35 T CA 1.764 63.846 62.100 -0.030 0.000 1.159 35 T CB -0.670 68.210 68.868 0.019 0.000 0.863 35 T HN 0.441 nan 8.240 nan 0.000 0.434 36 Y N 1.317 121.626 120.300 0.015 0.000 2.097 36 Y HA -0.131 4.366 4.550 -0.088 0.000 0.282 36 Y C 2.165 178.206 175.900 0.235 0.000 1.152 36 Y CA 1.238 59.429 58.100 0.151 0.000 1.136 36 Y CB -0.545 38.033 38.460 0.195 0.000 0.975 36 Y HN 0.116 nan 8.280 nan 0.000 0.498 37 L N 0.259 121.646 121.223 0.274 0.000 2.131 37 L HA -0.252 4.035 4.340 -0.088 0.000 0.210 37 L C 1.947 178.930 176.870 0.188 0.000 1.092 37 L CA 1.176 56.169 54.840 0.256 0.000 0.759 37 L CB -0.541 41.613 42.059 0.158 0.000 0.903 37 L HN 0.256 nan 8.230 nan 0.000 0.435 38 N N -0.610 118.092 118.700 0.004 0.000 2.272 38 N HA -0.196 4.491 4.740 -0.088 0.000 0.185 38 N C 1.533 176.975 175.510 -0.113 0.000 1.014 38 N CA 1.132 54.133 53.050 -0.082 0.000 0.870 38 N CB -0.356 38.027 38.487 -0.173 0.000 0.975 38 N HN 0.518 nan 8.380 nan 0.000 0.433 39 H N -1.885 117.142 119.070 -0.071 0.000 2.545 39 H HA 0.035 4.538 4.556 -0.088 0.000 0.282 39 H C 0.605 175.719 175.328 -0.357 0.000 1.020 39 H CA 0.476 56.371 56.048 -0.255 0.000 1.243 39 H CB -0.017 29.504 29.762 -0.402 0.000 1.377 39 H HN 0.196 nan 8.280 nan 0.000 0.581 40 F N -0.129 119.812 119.950 -0.015 0.000 2.727 40 F HA 0.107 4.581 4.527 -0.088 0.000 0.302 40 F C 1.710 177.466 175.800 -0.073 0.000 1.097 40 F CA -0.014 58.009 58.000 0.037 0.000 1.330 40 F CB 0.301 39.364 39.000 0.104 0.000 1.084 40 F HN 0.093 nan 8.300 nan 0.000 0.578 41 E N 1.366 121.573 120.200 0.011 0.000 2.086 41 E HA -0.275 4.022 4.350 -0.088 0.000 0.200 41 E C 2.153 178.680 176.600 -0.122 0.000 1.012 41 E CA 1.888 58.264 56.400 -0.039 0.000 0.812 41 E CB -0.137 29.527 29.700 -0.061 0.000 0.743 41 E HN 0.462 nan 8.360 nan 0.000 0.453 42 K N 0.092 120.298 120.400 -0.323 0.000 2.280 42 K HA -0.162 4.105 4.320 -0.088 0.000 0.202 42 K C 0.950 177.377 176.600 -0.289 0.000 1.047 42 K CA 1.349 57.413 56.287 -0.371 0.000 0.942 42 K CB -0.209 31.990 32.500 -0.501 0.000 0.739 42 K HN 0.340 nan 8.250 nan 0.000 0.457 43 Y N 0.967 121.303 120.300 0.059 0.000 2.493 43 Y HA 0.234 4.731 4.550 -0.088 0.000 0.275 43 Y C 1.739 177.683 175.900 0.073 0.000 1.183 43 Y CA -0.786 57.357 58.100 0.072 0.000 1.258 43 Y CB 0.293 38.818 38.460 0.109 0.000 1.108 43 Y HN -0.120 nan 8.280 nan 0.000 0.521 44 K N 1.221 121.699 120.400 0.131 0.000 2.189 44 K HA -0.250 4.017 4.320 -0.088 0.000 0.207 44 K C 0.673 177.326 176.600 0.088 0.000 1.046 44 K CA 1.587 57.929 56.287 0.092 0.000 0.928 44 K CB -0.236 32.289 32.500 0.043 0.000 0.720 44 K HN 0.551 nan 8.250 nan 0.000 0.458 45 N N 0.084 118.839 118.700 0.093 0.000 2.463 45 N HA -0.048 4.639 4.740 -0.088 0.000 0.181 45 N C 0.452 176.008 175.510 0.075 0.000 1.078 45 N CA 0.651 53.744 53.050 0.072 0.000 0.902 45 N CB 0.371 38.894 38.487 0.060 0.000 0.970 45 N HN 0.175 nan 8.380 nan 0.000 0.451 46 D N -0.382 120.079 120.400 0.101 0.000 2.474 46 D HA 0.194 4.782 4.640 -0.088 0.000 0.213 46 D C -0.084 176.266 176.300 0.083 0.000 1.120 46 D CA 0.248 54.296 54.000 0.080 0.000 0.836 46 D CB 1.570 42.411 40.800 0.068 0.000 1.019 46 D HN 0.194 nan 8.370 nan 0.000 0.507 47 I N 1.091 121.725 120.570 0.107 0.000 2.466 47 I HA 0.181 4.298 4.170 -0.088 0.000 0.289 47 I C -0.115 176.043 176.117 0.068 0.000 1.026 47 I CA -0.919 60.436 61.300 0.092 0.000 1.078 47 I CB 2.797 40.873 38.000 0.127 0.000 1.249 47 I HN -0.128 nan 8.210 nan 0.000 0.429 48 C N 8.054 127.382 119.300 0.047 0.000 2.619 48 C HA 0.387 4.794 4.460 -0.088 0.000 0.389 48 C C 0.147 175.145 174.990 0.014 0.000 1.314 48 C CA -0.296 58.740 59.018 0.030 0.000 1.678 48 C CB -1.389 26.367 27.740 0.027 0.000 2.398 48 C HN 0.588 nan 8.230 nan 0.000 0.582 49 L N 7.497 128.728 121.223 0.012 0.000 2.280 49 L HA 0.476 4.764 4.340 -0.088 0.000 0.287 49 L C -0.347 176.515 176.870 -0.014 0.000 1.023 49 L CA -0.232 54.606 54.840 -0.003 0.000 0.819 49 L CB 1.032 43.103 42.059 0.021 0.000 1.212 49 L HN 0.538 nan 8.230 nan 0.000 0.420 50 L N 4.157 125.363 121.223 -0.028 0.000 2.337 50 L HA 0.447 4.734 4.340 -0.088 0.000 0.269 50 L C 0.225 177.066 176.870 -0.050 0.000 1.018 50 L CA -0.303 54.511 54.840 -0.045 0.000 0.876 50 L CB 1.386 43.409 42.059 -0.060 0.000 1.236 50 L HN 0.599 nan 8.230 nan 0.000 0.436 51 T N -1.921 112.603 114.554 -0.050 0.000 2.942 51 T HA 0.469 4.766 4.350 -0.088 0.000 0.289 51 T C 0.215 174.860 174.700 -0.092 0.000 1.044 51 T CA -0.648 61.424 62.100 -0.046 0.000 1.023 51 T CB 2.002 70.858 68.868 -0.020 0.000 1.123 51 T HN 0.500 nan 8.240 nan 0.000 0.512 52 E N 1.292 121.434 120.200 -0.097 0.000 2.252 52 E HA -0.121 4.176 4.350 -0.088 0.000 0.218 52 E C -1.565 174.857 176.600 -0.295 0.000 1.253 52 E CA 0.641 56.948 56.400 -0.154 0.000 0.705 52 E CB -0.923 28.713 29.700 -0.107 0.000 1.172 52 E HN 0.601 nan 8.360 nan 0.000 0.369 53 P HA -0.164 nan 4.420 nan 0.000 0.225 53 P C 1.428 177.917 177.300 -1.351 0.000 1.148 53 P CA 0.982 63.656 63.100 -0.710 0.000 0.779 53 P CB 0.154 31.497 31.700 -0.594 0.000 0.780 54 V N 0.783 119.998 119.914 -1.165 0.000 2.568 54 V HA -0.207 3.860 4.120 -0.088 0.000 0.253 54 V C 2.340 178.193 176.094 -0.402 0.000 1.072 54 V CA 1.959 63.745 62.300 -0.856 0.000 1.084 54 V CB -0.887 30.800 31.823 -0.227 0.000 0.676 54 V HN 0.001 nan 8.190 nan 0.000 0.469 55 E N 0.187 120.192 120.200 -0.325 0.000 2.153 55 E HA -0.233 4.064 4.350 -0.088 0.000 0.194 55 E C 2.185 178.719 176.600 -0.109 0.000 0.988 55 E CA 1.347 57.654 56.400 -0.155 0.000 0.811 55 E CB -0.243 29.384 29.700 -0.122 0.000 0.746 55 E HN 0.651 nan 8.360 nan 0.000 0.466 56 K N -0.289 119.994 120.400 -0.196 0.000 2.057 56 K HA -0.124 4.143 4.320 -0.088 0.000 0.207 56 K C 1.967 178.725 176.600 0.262 0.000 1.049 56 K CA 1.210 57.503 56.287 0.009 0.000 0.931 56 K CB -0.120 32.374 32.500 -0.010 0.000 0.714 56 K HN 0.186 nan 8.250 nan 0.000 0.440 57 W N 1.089 122.506 121.300 0.193 0.000 2.519 57 W HA 0.018 4.630 4.660 -0.081 0.000 0.266 57 W C 1.411 178.038 176.519 0.179 0.000 1.253 57 W CA 0.364 57.862 57.345 0.255 0.000 1.274 57 W CB -0.502 29.131 29.460 0.287 0.000 1.114 57 W HN 0.064 nan 8.180 nan 0.000 0.596 58 R N 0.057 120.719 120.500 0.270 0.000 2.297 58 R HA -0.009 4.278 4.340 -0.088 0.000 0.197 58 R C 0.233 176.576 176.300 0.072 0.000 0.943 58 R CA 0.346 56.535 56.100 0.149 0.000 1.038 58 R CB -0.178 30.177 30.300 0.092 0.000 0.957 58 R HN -0.133 nan 8.270 nan 0.000 0.484 59 N N 0.148 118.891 118.700 0.071 0.000 2.732 59 N HA 0.050 4.737 4.740 -0.088 0.000 0.247 59 N C -1.854 173.664 175.510 0.013 0.000 1.305 59 N CA -0.227 52.836 53.050 0.022 0.000 0.762 59 N CB 1.350 39.845 38.487 0.013 0.000 1.361 59 N HN -0.241 nan 8.380 nan 0.000 0.545 60 V N 3.837 123.724 119.914 -0.045 0.000 2.294 60 V HA 0.361 4.428 4.120 -0.088 0.000 0.272 60 V C 0.251 176.300 176.094 -0.075 0.000 1.027 60 V CA -0.862 61.371 62.300 -0.111 0.000 0.823 60 V CB 0.568 32.176 31.823 -0.357 0.000 1.030 60 V HN 0.712 nan 8.190 nan 0.000 0.457 61 N N 4.283 122.965 118.700 -0.031 0.000 2.708 61 N HA -0.262 4.425 4.740 -0.088 0.000 0.251 61 N C 1.207 176.702 175.510 -0.025 0.000 1.017 61 N CA 1.188 54.226 53.050 -0.020 0.000 0.742 61 N CB -1.001 37.474 38.487 -0.019 0.000 0.943 61 N HN 1.400 nan 8.380 nan 0.000 0.539 62 G N -2.759 106.026 108.800 -0.025 0.000 2.195 62 G HA2 -0.307 3.600 3.960 -0.088 0.000 0.246 62 G HA3 -0.307 3.600 3.960 -0.088 0.000 0.246 62 G C -0.025 174.850 174.900 -0.043 0.000 0.984 62 G CA 0.196 45.279 45.100 -0.028 0.000 0.633 62 G HN 0.429 nan 8.290 nan 0.000 0.525 63 V N 1.730 121.608 119.914 -0.060 0.000 2.407 63 V HA 0.466 4.533 4.120 -0.088 0.000 0.278 63 V C -0.039 175.999 176.094 -0.093 0.000 1.037 63 V CA -0.581 61.663 62.300 -0.092 0.000 0.900 63 V CB 1.787 33.546 31.823 -0.106 0.000 0.983 63 V HN 0.284 nan 8.190 nan 0.000 0.459 64 D N 4.559 124.895 120.400 -0.107 0.000 2.483 64 D HA 0.195 4.782 4.640 -0.088 0.000 0.220 64 D C 1.036 177.260 176.300 -0.127 0.000 1.173 64 D CA 0.070 54.025 54.000 -0.074 0.000 0.964 64 D CB 0.810 41.571 40.800 -0.064 0.000 1.046 64 D HN 0.475 nan 8.370 nan 0.000 0.517 65 L N 2.829 124.023 121.223 -0.048 0.000 2.083 65 L HA -0.183 4.104 4.340 -0.088 0.000 0.209 65 L C 2.211 179.066 176.870 -0.026 0.000 1.083 65 L CA 0.465 55.297 54.840 -0.013 0.000 0.752 65 L CB -0.210 41.978 42.059 0.216 0.000 0.899 65 L HN 0.382 nan 8.230 nan 0.000 0.433 66 L N 0.563 121.823 121.223 0.062 0.000 2.012 66 L HA -0.259 4.028 4.340 -0.088 0.000 0.210 66 L C 2.498 179.236 176.870 -0.220 0.000 1.073 66 L CA 2.138 56.866 54.840 -0.187 0.000 0.748 66 L CB -0.474 41.669 42.059 0.140 0.000 0.891 66 L HN 0.271 nan 8.230 nan 0.000 0.431 67 E N -0.454 119.692 120.200 -0.091 0.000 2.058 67 E HA -0.244 4.053 4.350 -0.088 0.000 0.194 67 E C 2.126 178.620 176.600 -0.176 0.000 0.997 67 E CA 1.997 58.354 56.400 -0.072 0.000 0.801 67 E CB -0.524 29.127 29.700 -0.081 0.000 0.746 67 E HN 0.562 nan 8.360 nan 0.000 0.450 68 L N 0.248 121.261 121.223 -0.350 0.000 2.083 68 L HA -0.167 4.120 4.340 -0.088 0.000 0.209 68 L C 2.778 179.443 176.870 -0.342 0.000 1.083 68 L CA 1.290 55.788 54.840 -0.570 0.000 0.752 68 L CB -0.542 40.716 42.059 -1.335 0.000 0.899 68 L HN 0.401 nan 8.230 nan 0.000 0.433 69 M N -0.748 118.667 119.600 -0.308 0.000 2.099 69 M HA -0.248 4.179 4.480 -0.088 0.000 0.262 69 M C 2.339 178.489 176.300 -0.250 0.000 1.067 69 M CA 2.047 57.185 55.300 -0.270 0.000 1.124 69 M CB -0.560 31.620 32.600 -0.700 0.000 1.353 69 M HN 0.175 nan 8.290 nan 0.000 0.410 70 Y N 0.435 120.614 120.300 -0.202 0.000 2.274 70 Y HA -0.208 4.291 4.550 -0.085 0.000 0.290 70 Y C 2.430 178.272 175.900 -0.097 0.000 1.145 70 Y CA 1.265 59.274 58.100 -0.152 0.000 1.203 70 Y CB -0.116 38.253 38.460 -0.151 0.000 0.984 70 Y HN 0.287 nan 8.280 nan 0.000 0.533 71 K N -0.892 119.541 120.400 0.056 0.000 2.167 71 K HA -0.108 4.159 4.320 -0.088 0.000 0.203 71 K C 0.081 176.714 176.600 0.056 0.000 1.052 71 K CA 1.225 57.531 56.287 0.031 0.000 0.956 71 K CB 0.230 32.722 32.500 -0.014 0.000 0.735 71 K HN -0.009 nan 8.250 nan 0.000 0.451 72 D N -0.729 119.725 120.400 0.090 0.000 2.735 72 D HA 0.135 4.722 4.640 -0.088 0.000 0.291 72 D C -2.305 174.106 176.300 0.186 0.000 1.205 72 D CA -1.967 52.129 54.000 0.161 0.000 0.777 72 D CB 1.001 41.958 40.800 0.263 0.000 1.234 72 D HN -0.188 nan 8.370 nan 0.000 0.520 73 P HA -0.118 nan 4.420 nan 0.000 0.218 73 P C 1.168 178.520 177.300 0.087 0.000 1.148 73 P CA 0.939 64.088 63.100 0.081 0.000 0.822 73 P CB 0.448 32.177 31.700 0.048 0.000 0.784 74 K N -0.353 120.089 120.400 0.070 0.000 2.283 74 K HA -0.104 4.163 4.320 -0.088 0.000 0.202 74 K C 2.136 178.737 176.600 0.002 0.000 1.048 74 K CA 0.980 57.291 56.287 0.039 0.000 0.948 74 K CB -0.056 32.463 32.500 0.032 0.000 0.742 74 K HN 0.118 nan 8.250 nan 0.000 0.458 75 K N -0.957 119.440 120.400 -0.006 0.000 2.313 75 K HA -0.019 4.248 4.320 -0.088 0.000 0.197 75 K C 0.946 177.357 176.600 -0.314 0.000 1.061 75 K CA 0.332 56.514 56.287 -0.176 0.000 0.980 75 K CB 0.285 32.667 32.500 -0.197 0.000 0.888 75 K HN 0.099 nan 8.250 nan 0.000 0.502 76 W N -0.003 121.296 121.300 -0.001 0.000 3.058 76 W HA 0.331 4.997 4.660 0.011 0.000 0.306 76 W C 1.787 178.323 176.519 0.029 0.000 1.188 76 W CA 0.143 57.490 57.345 0.002 0.000 1.651 76 W CB 0.534 29.978 29.460 -0.027 0.000 1.051 76 W HN 0.085 nan 8.180 nan 0.000 0.592 77 A N 0.514 123.448 122.820 0.189 0.000 1.908 77 A HA -0.238 4.029 4.320 -0.088 0.000 0.218 77 A C 2.000 179.691 177.584 0.179 0.000 1.181 77 A CA 1.713 53.853 52.037 0.173 0.000 0.627 77 A CB -0.648 18.427 19.000 0.125 0.000 0.818 77 A HN 0.248 nan 8.150 nan 0.000 0.445 78 M N -0.134 119.524 119.600 0.096 0.000 2.064 78 M HA -0.072 4.355 4.480 -0.088 0.000 0.260 78 M C -0.767 175.549 176.300 0.026 0.000 1.073 78 M CA 2.006 57.335 55.300 0.047 0.000 1.124 78 M CB -1.240 31.363 32.600 0.005 0.000 1.326 78 M HN 0.217 nan 8.290 nan 0.000 0.410 79 P HA -0.193 nan 4.420 nan 0.000 0.217 79 P C 1.626 178.995 177.300 0.114 0.000 1.150 79 P CA 1.390 64.516 63.100 0.044 0.000 0.832 79 P CB -0.589 31.137 31.700 0.045 0.000 0.787 80 F N 1.452 121.444 119.950 0.070 0.000 2.075 80 F HA -0.185 4.285 4.527 -0.096 0.000 0.297 80 F C 2.317 178.045 175.800 -0.118 0.000 1.113 80 F CA 1.729 59.730 58.000 0.002 0.000 1.218 80 F CB -0.805 38.185 39.000 -0.017 0.000 0.984 80 F HN -0.210 nan 8.300 nan 0.000 0.472 81 Q N -0.112 119.609 119.800 -0.131 0.000 2.167 81 Q HA -0.170 4.117 4.340 -0.088 0.000 0.202 81 Q C 2.562 178.368 176.000 -0.324 0.000 0.970 81 Q CA 1.452 57.091 55.803 -0.273 0.000 0.855 81 Q CB -0.962 27.764 28.738 -0.020 0.000 0.911 81 Q HN 0.489 nan 8.270 nan 0.000 0.438 82 S N -0.240 115.314 115.700 -0.242 0.000 2.368 82 S HA -0.185 4.233 4.470 -0.088 0.000 0.225 82 S C 1.862 176.276 174.600 -0.311 0.000 1.030 82 S CA 0.938 58.954 58.200 -0.306 0.000 0.999 82 S CB -0.250 62.797 63.200 -0.254 0.000 0.844 82 S HN 0.453 nan 8.310 nan 0.000 0.459 83 Y N 1.932 121.999 120.300 -0.388 0.000 2.200 83 Y HA -0.036 4.461 4.550 -0.089 0.000 0.290 83 Y C 2.251 177.865 175.900 -0.478 0.000 1.137 83 Y CA 1.349 59.232 58.100 -0.362 0.000 1.163 83 Y CB -0.652 37.644 38.460 -0.273 0.000 0.988 83 Y HN 0.114 nan 8.280 nan 0.000 0.518 84 V N -0.479 118.929 119.914 -0.845 0.000 2.282 84 V HA -0.388 3.679 4.120 -0.088 0.000 0.249 84 V C 2.287 178.070 176.094 -0.518 0.000 1.057 84 V CA 2.532 64.217 62.300 -1.025 0.000 1.032 84 V CB -1.208 29.812 31.823 -1.338 0.000 0.645 84 V HN 0.457 nan 8.190 nan 0.000 0.447 85 T N 0.372 114.677 114.554 -0.415 0.000 2.684 85 T HA -0.227 4.071 4.350 -0.088 0.000 0.267 85 T C 1.876 176.416 174.700 -0.265 0.000 1.036 85 T CA 2.026 63.969 62.100 -0.261 0.000 1.148 85 T CB -0.391 68.296 68.868 -0.302 0.000 0.863 85 T HN 0.334 nan 8.240 nan 0.000 0.436 86 L N 1.674 122.681 121.223 -0.361 0.000 2.017 86 L HA -0.123 4.164 4.340 -0.088 0.000 0.208 86 L C 2.736 179.437 176.870 -0.282 0.000 1.073 86 L CA 2.469 57.113 54.840 -0.325 0.000 0.745 86 L CB -1.349 40.495 42.059 -0.358 0.000 0.894 86 L HN 0.451 nan 8.230 nan 0.000 0.432 87 T N -3.635 110.694 114.554 -0.374 0.000 2.788 87 T HA -0.190 4.107 4.350 -0.088 0.000 0.268 87 T C 1.898 176.533 174.700 -0.108 0.000 1.044 87 T CA 1.453 63.417 62.100 -0.226 0.000 1.139 87 T CB -0.421 68.376 68.868 -0.119 0.000 0.867 87 T HN 0.226 nan 8.240 nan 0.000 0.454 88 M N 0.554 120.101 119.600 -0.088 0.000 2.086 88 M HA 0.123 4.550 4.480 -0.088 0.000 0.261 88 M C 2.322 178.594 176.300 -0.047 0.000 1.067 88 M CA 0.947 56.191 55.300 -0.094 0.000 1.116 88 M CB -1.482 31.093 32.600 -0.042 0.000 1.348 88 M HN 0.259 nan 8.290 nan 0.000 0.407 89 L N 0.758 121.990 121.223 0.016 0.000 2.043 89 L HA -0.228 4.059 4.340 -0.088 0.000 0.212 89 L C 2.474 179.379 176.870 0.058 0.000 1.075 89 L CA 1.942 56.822 54.840 0.068 0.000 0.752 89 L CB -1.107 40.953 42.059 0.002 0.000 0.891 89 L HN 0.427 nan 8.230 nan 0.000 0.432 90 Q N -1.890 117.906 119.800 -0.007 0.000 2.124 90 Q HA -0.166 4.121 4.340 -0.088 0.000 0.202 90 Q C 2.287 178.287 176.000 -0.000 0.000 0.977 90 Q CA 1.737 57.544 55.803 0.007 0.000 0.850 90 Q CB -0.147 28.572 28.738 -0.031 0.000 0.901 90 Q HN 0.442 nan 8.270 nan 0.000 0.429 91 S N -0.319 115.345 115.700 -0.060 0.000 2.357 91 S HA -0.121 4.296 4.470 -0.088 0.000 0.221 91 S C 1.687 176.237 174.600 -0.083 0.000 1.031 91 S CA 0.690 58.830 58.200 -0.101 0.000 0.982 91 S CB -0.236 62.854 63.200 -0.182 0.000 0.853 91 S HN 0.430 nan 8.310 nan 0.000 0.458 92 H N 1.316 120.373 119.070 -0.021 0.000 2.390 92 H HA -0.073 4.430 4.556 -0.089 0.000 0.298 92 H C 2.414 177.736 175.328 -0.010 0.000 1.106 92 H CA 1.899 57.930 56.048 -0.029 0.000 1.297 92 H CB -0.667 29.055 29.762 -0.067 0.000 1.375 92 H HN 0.560 nan 8.280 nan 0.000 0.509 93 T N -2.002 112.633 114.554 0.136 0.000 3.086 93 T HA 0.466 4.763 4.350 -0.088 0.000 0.250 93 T C 0.945 175.679 174.700 0.056 0.000 1.074 93 T CA 0.177 62.331 62.100 0.090 0.000 0.988 93 T CB -0.052 68.924 68.868 0.180 0.000 0.988 93 T HN 0.352 nan 8.240 nan 0.000 0.530 94 A N 3.219 126.069 122.820 0.051 0.000 2.540 94 A HA 0.492 4.759 4.320 -0.088 0.000 0.239 94 A C -2.334 175.264 177.584 0.022 0.000 1.061 94 A CA -1.051 51.008 52.037 0.036 0.000 0.758 94 A CB -0.262 18.749 19.000 0.018 0.000 0.991 94 A HN 0.319 nan 8.150 nan 0.000 0.502 95 P HA 0.431 nan 4.420 nan 0.000 0.275 95 P C -0.225 177.085 177.300 0.016 0.000 1.228 95 P CA 0.047 63.153 63.100 0.010 0.000 0.786 95 P CB 1.236 32.944 31.700 0.012 0.000 0.927 96 T N 1.230 115.794 114.554 0.016 0.000 2.942 96 T HA 0.258 4.555 4.350 -0.088 0.000 0.327 96 T C 0.445 175.158 174.700 0.022 0.000 1.360 96 T CA -0.577 61.536 62.100 0.021 0.000 1.055 96 T CB 0.598 69.481 68.868 0.026 0.000 1.261 96 T HN 0.151 nan 8.240 nan 0.000 0.485 97 N N 1.534 120.248 118.700 0.023 0.000 2.424 97 N HA 0.112 4.799 4.740 -0.088 0.000 0.178 97 N C 0.197 175.724 175.510 0.029 0.000 1.060 97 N CA 0.253 53.316 53.050 0.023 0.000 0.901 97 N CB 0.157 38.656 38.487 0.020 0.000 0.979 97 N HN 0.458 nan 8.380 nan 0.000 0.451 98 K N 1.003 121.423 120.400 0.034 0.000 2.336 98 K HA 0.040 4.307 4.320 -0.088 0.000 0.262 98 K C 1.058 177.686 176.600 0.047 0.000 0.992 98 K CA 0.435 56.747 56.287 0.040 0.000 0.927 98 K CB 0.757 33.284 32.500 0.045 0.000 0.956 98 K HN -0.059 nan 8.250 nan 0.000 0.495 99 K N 0.714 121.143 120.400 0.048 0.000 2.367 99 K HA 0.124 4.391 4.320 -0.088 0.000 0.194 99 K C -0.479 176.171 176.600 0.084 0.000 1.027 99 K CA 0.004 56.325 56.287 0.055 0.000 1.075 99 K CB 0.263 32.783 32.500 0.033 0.000 0.845 99 K HN 0.203 nan 8.250 nan 0.000 0.529 100 L N 0.555 121.828 121.223 0.084 0.000 2.455 100 L HA 0.359 4.646 4.340 -0.088 0.000 0.264 100 L C -1.749 175.175 176.870 0.089 0.000 0.968 100 L CA -0.540 54.370 54.840 0.117 0.000 0.827 100 L CB 1.832 43.946 42.059 0.091 0.000 1.317 100 L HN -0.241 nan 8.230 nan 0.000 0.407 101 K N 5.519 125.977 120.400 0.098 0.000 2.345 101 K HA 0.682 4.949 4.320 -0.088 0.000 0.255 101 K C -1.650 174.967 176.600 0.028 0.000 0.934 101 K CA -0.542 55.775 56.287 0.051 0.000 0.801 101 K CB 1.246 33.776 32.500 0.050 0.000 1.137 101 K HN 0.697 nan 8.250 nan 0.000 0.424 102 I N 4.780 125.336 120.570 -0.023 0.000 2.436 102 I HA 0.373 4.490 4.170 -0.088 0.000 0.289 102 I C -0.511 175.582 176.117 -0.040 0.000 1.010 102 I CA -0.776 60.487 61.300 -0.061 0.000 1.098 102 I CB 1.977 39.846 38.000 -0.219 0.000 1.266 102 I HN 0.510 nan 8.210 nan 0.000 0.434 103 M N 4.852 124.446 119.600 -0.009 0.000 2.321 103 M HA 0.314 4.741 4.480 -0.088 0.000 0.315 103 M C -0.400 175.917 176.300 0.028 0.000 1.052 103 M CA -0.573 54.718 55.300 -0.014 0.000 0.936 103 M CB 2.524 35.097 32.600 -0.046 0.000 1.639 103 M HN 0.509 nan 8.290 nan 0.000 0.433 104 E N 4.562 124.776 120.200 0.023 0.000 2.257 104 E HA 0.195 4.492 4.350 -0.088 0.000 0.278 104 E C -0.455 176.193 176.600 0.081 0.000 1.049 104 E CA -0.001 56.438 56.400 0.066 0.000 0.876 104 E CB 0.537 30.262 29.700 0.042 0.000 1.035 104 E HN 0.481 nan 8.360 nan 0.000 0.419 105 R N 1.142 121.739 120.500 0.161 0.000 3.917 105 R HA -0.167 4.120 4.340 -0.088 0.000 0.464 105 R C -1.032 175.374 176.300 0.177 0.000 0.241 105 R CA 0.988 57.220 56.100 0.220 0.000 1.459 105 R CB -1.786 28.656 30.300 0.237 0.000 1.084 105 R HN 0.917 nan 8.270 nan 0.000 0.525 106 S N -1.781 114.045 115.700 0.209 0.000 2.611 106 S HA 0.426 4.843 4.470 -0.088 0.000 0.268 106 S C 0.702 175.360 174.600 0.096 0.000 1.156 106 S CA -0.375 57.967 58.200 0.236 0.000 0.817 106 S CB 1.367 64.846 63.200 0.465 0.000 1.122 106 S HN 0.730 nan 8.310 nan 0.000 0.466 107 I N 0.372 120.961 120.570 0.031 0.000 2.423 107 I HA -0.105 4.012 4.170 -0.088 0.000 0.254 107 I C 1.481 177.260 176.117 -0.562 0.000 1.151 107 I CA 1.471 62.593 61.300 -0.296 0.000 1.421 107 I CB -0.235 37.532 38.000 -0.388 0.000 1.079 107 I HN 0.704 nan 8.210 nan 0.000 0.431 108 F N 0.662 120.445 119.950 -0.278 0.000 2.113 108 F HA -0.227 4.248 4.527 -0.087 0.000 0.297 108 F C 2.870 178.116 175.800 -0.923 0.000 1.103 108 F CA 1.391 58.976 58.000 -0.693 0.000 1.248 108 F CB -0.849 37.964 39.000 -0.312 0.000 0.999 108 F HN 0.149 nan 8.300 nan 0.000 0.475 109 S N 0.485 115.991 115.700 -0.322 0.000 2.402 109 S HA -0.085 4.332 4.470 -0.088 0.000 0.229 109 S C 2.189 176.778 174.600 -0.018 0.000 1.021 109 S CA 0.580 58.654 58.200 -0.210 0.000 0.974 109 S CB -0.943 62.441 63.200 0.308 0.000 0.800 109 S HN 0.291 nan 8.310 nan 0.000 0.484 110 A N 2.705 125.496 122.820 -0.049 0.000 1.883 110 A HA -0.135 4.132 4.320 -0.088 0.000 0.217 110 A C 2.330 179.844 177.584 -0.118 0.000 1.186 110 A CA 1.748 53.771 52.037 -0.024 0.000 0.624 110 A CB -0.742 18.184 19.000 -0.124 0.000 0.822 110 A HN 0.561 nan 8.150 nan 0.000 0.444 111 R N -1.747 118.451 120.500 -0.504 0.000 2.055 111 R HA -0.091 4.196 4.340 -0.088 0.000 0.228 111 R C 2.011 178.045 176.300 -0.443 0.000 1.143 111 R CA 1.741 57.386 56.100 -0.757 0.000 0.945 111 R CB -0.418 28.929 30.300 -1.589 0.000 0.841 111 R HN 0.648 nan 8.270 nan 0.000 0.429 112 Y N -0.885 119.149 120.300 -0.443 0.000 2.457 112 Y HA -0.110 4.388 4.550 -0.088 0.000 0.292 112 Y C 2.293 177.999 175.900 -0.323 0.000 1.125 112 Y CA 0.132 57.974 58.100 -0.430 0.000 1.254 112 Y CB 0.274 38.284 38.460 -0.750 0.000 1.012 112 Y HN 0.207 nan 8.280 nan 0.000 0.555 113 C N -1.798 117.383 119.300 -0.198 0.000 2.508 113 C HA 0.099 4.506 4.460 -0.088 0.000 0.303 113 C C 2.255 177.085 174.990 -0.265 0.000 1.496 113 C CA -0.228 58.616 59.018 -0.291 0.000 2.041 113 C CB -1.084 26.325 27.740 -0.552 0.000 2.011 113 C HN 0.356 nan 8.230 nan 0.000 0.655 114 F N 1.597 121.534 119.950 -0.021 0.000 2.098 114 F HA -0.073 4.399 4.527 -0.092 0.000 0.294 114 F C 2.463 178.311 175.800 0.080 0.000 1.107 114 F CA 1.388 59.421 58.000 0.054 0.000 1.234 114 F CB -1.117 37.935 39.000 0.086 0.000 1.002 114 F HN -0.064 nan 8.300 nan 0.000 0.472 115 V N 0.101 120.158 119.914 0.238 0.000 2.343 115 V HA -0.288 3.779 4.120 -0.088 0.000 0.247 115 V C 2.374 178.598 176.094 0.218 0.000 1.051 115 V CA 2.213 64.657 62.300 0.240 0.000 1.036 115 V CB -0.572 31.407 31.823 0.259 0.000 0.654 115 V HN 0.264 nan 8.190 nan 0.000 0.451 116 E N 1.005 121.293 120.200 0.146 0.000 2.077 116 E HA -0.235 4.062 4.350 -0.088 0.000 0.193 116 E C 1.948 178.560 176.600 0.019 0.000 0.989 116 E CA 1.881 58.330 56.400 0.081 0.000 0.800 116 E CB -0.500 29.232 29.700 0.054 0.000 0.746 116 E HN 0.594 nan 8.360 nan 0.000 0.452 117 N N -0.685 118.022 118.700 0.011 0.000 2.166 117 N HA -0.088 4.599 4.740 -0.088 0.000 0.186 117 N C 1.673 177.239 175.510 0.092 0.000 1.019 117 N CA 1.525 54.581 53.050 0.010 0.000 0.856 117 N CB -0.090 38.348 38.487 -0.082 0.000 0.993 117 N HN 0.232 nan 8.380 nan 0.000 0.426 118 M N -0.416 119.272 119.600 0.148 0.000 2.229 118 M HA -0.069 4.358 4.480 -0.088 0.000 0.264 118 M C 2.214 178.574 176.300 0.101 0.000 1.063 118 M CA 0.924 56.326 55.300 0.170 0.000 1.114 118 M CB -0.091 32.635 32.600 0.210 0.000 1.387 118 M HN 0.145 nan 8.290 nan 0.000 0.420 119 R N 0.663 121.194 120.500 0.051 0.000 2.073 119 R HA -0.140 4.147 4.340 -0.088 0.000 0.234 119 R C 2.138 178.396 176.300 -0.070 0.000 1.134 119 R CA 1.678 57.732 56.100 -0.076 0.000 0.952 119 R CB -0.093 29.986 30.300 -0.368 0.000 0.850 119 R HN 0.302 nan 8.270 nan 0.000 0.433 120 R N 0.394 120.865 120.500 -0.050 0.000 2.096 120 R HA -0.115 4.172 4.340 -0.088 0.000 0.235 120 R C 1.865 178.173 176.300 0.014 0.000 1.127 120 R CA 1.824 57.907 56.100 -0.028 0.000 0.968 120 R CB -0.431 29.859 30.300 -0.016 0.000 0.861 120 R HN 0.626 nan 8.270 nan 0.000 0.440 121 N N -0.809 117.923 118.700 0.053 0.000 2.398 121 N HA 0.002 4.689 4.740 -0.088 0.000 0.188 121 N C 0.777 176.325 175.510 0.062 0.000 1.122 121 N CA 0.509 53.605 53.050 0.076 0.000 0.866 121 N CB 0.769 39.337 38.487 0.135 0.000 0.970 121 N HN 0.204 nan 8.380 nan 0.000 0.462 122 G N 0.173 109.000 108.800 0.045 0.000 2.176 122 G HA2 -0.319 3.588 3.960 -0.088 0.000 0.253 122 G HA3 -0.319 3.588 3.960 -0.088 0.000 0.253 122 G C 0.868 175.799 174.900 0.053 0.000 0.979 122 G CA 0.407 45.530 45.100 0.039 0.000 0.641 122 G HN 0.390 nan 8.290 nan 0.000 0.530 123 S N -0.530 115.214 115.700 0.073 0.000 2.383 123 S HA 0.173 4.590 4.470 -0.088 0.000 0.227 123 S C 1.121 175.767 174.600 0.078 0.000 1.026 123 S CA 0.684 58.931 58.200 0.079 0.000 0.981 123 S CB 0.018 63.280 63.200 0.103 0.000 0.818 123 S HN 0.488 nan 8.310 nan 0.000 0.472 124 L N 2.750 124.027 121.223 0.089 0.000 2.265 124 L HA 0.306 4.593 4.340 -0.088 0.000 0.289 124 L C 0.164 177.082 176.870 0.081 0.000 1.033 124 L CA -0.621 54.279 54.840 0.100 0.000 0.814 124 L CB 0.898 43.051 42.059 0.157 0.000 1.203 124 L HN 0.109 nan 8.230 nan 0.000 0.423 125 E N 2.427 122.668 120.200 0.067 0.000 2.422 125 E HA -0.081 4.216 4.350 -0.088 0.000 0.260 125 E C 0.565 177.221 176.600 0.093 0.000 1.108 125 E CA -0.080 56.355 56.400 0.058 0.000 0.943 125 E CB 0.873 30.597 29.700 0.040 0.000 0.961 125 E HN 0.567 nan 8.360 nan 0.000 0.443 126 Q N 1.603 121.451 119.800 0.080 0.000 2.077 126 Q HA -0.188 4.099 4.340 -0.088 0.000 0.206 126 Q C 1.837 177.931 176.000 0.157 0.000 0.989 126 Q CA 2.138 58.015 55.803 0.124 0.000 0.853 126 Q CB -0.442 28.345 28.738 0.081 0.000 0.907 126 Q HN 0.771 nan 8.270 nan 0.000 0.418 127 G N 0.274 109.129 108.800 0.093 0.000 2.432 127 G HA2 -0.236 3.672 3.960 -0.088 0.000 0.219 127 G HA3 -0.236 3.672 3.960 -0.088 0.000 0.219 127 G C 1.321 176.262 174.900 0.069 0.000 1.135 127 G CA 0.841 45.982 45.100 0.068 0.000 0.767 127 G HN 0.298 nan 8.290 nan 0.000 0.550 128 M N -1.171 118.481 119.600 0.087 0.000 2.193 128 M HA 0.084 4.511 4.480 -0.088 0.000 0.265 128 M C 2.319 178.691 176.300 0.119 0.000 1.071 128 M CA 0.962 56.310 55.300 0.081 0.000 1.140 128 M CB -0.289 32.357 32.600 0.077 0.000 1.369 128 M HN 0.300 nan 8.290 nan 0.000 0.423 129 Y N 1.783 122.111 120.300 0.047 0.000 2.145 129 Y HA -0.259 4.234 4.550 -0.096 0.000 0.286 129 Y C 2.078 178.020 175.900 0.070 0.000 1.145 129 Y CA 1.746 59.885 58.100 0.066 0.000 1.148 129 Y CB -0.434 38.063 38.460 0.063 0.000 0.981 129 Y HN 0.258 nan 8.280 nan 0.000 0.507 130 N N -0.482 118.214 118.700 -0.006 0.000 2.120 130 N HA -0.158 4.529 4.740 -0.088 0.000 0.188 130 N C 1.767 177.214 175.510 -0.105 0.000 1.024 130 N CA 1.975 54.963 53.050 -0.103 0.000 0.852 130 N CB -0.808 37.689 38.487 0.017 0.000 1.003 130 N HN 0.403 nan 8.380 nan 0.000 0.424 131 T N 2.388 116.921 114.554 -0.035 0.000 2.684 131 T HA -0.036 4.261 4.350 -0.088 0.000 0.267 131 T C 2.216 176.939 174.700 0.039 0.000 1.036 131 T CA 0.780 62.883 62.100 0.005 0.000 1.148 131 T CB -0.335 68.562 68.868 0.048 0.000 0.863 131 T HN 0.133 nan 8.240 nan 0.000 0.436 132 L N 0.753 121.960 121.223 -0.026 0.000 2.042 132 L HA -0.111 4.176 4.340 -0.088 0.000 0.210 132 L C 2.945 179.728 176.870 -0.145 0.000 1.076 132 L CA 1.235 56.004 54.840 -0.118 0.000 0.749 132 L CB -0.550 41.464 42.059 -0.075 0.000 0.893 132 L HN 0.164 nan 8.230 nan 0.000 0.432 133 E N -0.061 120.054 120.200 -0.142 0.000 2.077 133 E HA -0.188 4.109 4.350 -0.088 0.000 0.193 133 E C 2.177 178.777 176.600 -0.001 0.000 0.989 133 E CA 0.919 57.284 56.400 -0.058 0.000 0.800 133 E CB -0.089 29.422 29.700 -0.316 0.000 0.746 133 E HN 0.422 nan 8.360 nan 0.000 0.452 134 E N -0.261 119.901 120.200 -0.064 0.000 2.110 134 E HA -0.171 4.127 4.350 -0.088 0.000 0.193 134 E C 1.928 178.477 176.600 -0.085 0.000 0.988 134 E CA 0.574 56.924 56.400 -0.084 0.000 0.804 134 E CB -0.422 29.186 29.700 -0.154 0.000 0.745 134 E HN 0.390 nan 8.360 nan 0.000 0.458 135 W N 0.323 121.534 121.300 -0.147 0.000 2.355 135 W HA -0.184 4.419 4.660 -0.095 0.000 0.309 135 W C 2.210 178.663 176.519 -0.111 0.000 1.206 135 W CA 1.142 58.389 57.345 -0.163 0.000 1.284 135 W CB -0.707 28.552 29.460 -0.335 0.000 1.145 135 W HN 0.170 nan 8.180 nan 0.000 0.502 136 Y N 0.292 120.705 120.300 0.189 0.000 2.165 136 Y HA -0.284 4.213 4.550 -0.087 0.000 0.286 136 Y C 2.307 178.240 175.900 0.055 0.000 1.155 136 Y CA 1.523 59.660 58.100 0.061 0.000 1.164 136 Y CB -0.530 37.905 38.460 -0.043 0.000 0.978 136 Y HN -0.111 nan 8.280 nan 0.000 0.513 137 K N -0.670 119.847 120.400 0.195 0.000 2.057 137 K HA -0.185 4.082 4.320 -0.088 0.000 0.206 137 K C 1.866 178.535 176.600 0.114 0.000 1.050 137 K CA 1.562 57.922 56.287 0.122 0.000 0.935 137 K CB -0.428 32.120 32.500 0.079 0.000 0.715 137 K HN 0.205 nan 8.250 nan 0.000 0.439 138 F N 1.826 121.761 119.950 -0.026 0.000 2.171 138 F HA -0.128 4.347 4.527 -0.087 0.000 0.300 138 F C 1.797 177.614 175.800 0.029 0.000 1.090 138 F CA 1.137 59.105 58.000 -0.052 0.000 1.293 138 F CB -0.095 38.789 39.000 -0.193 0.000 1.013 138 F HN -0.110 nan 8.300 nan 0.000 0.486 139 I N 0.274 120.889 120.570 0.075 0.000 2.226 139 I HA -0.285 3.832 4.170 -0.088 0.000 0.245 139 I C 2.267 178.339 176.117 -0.075 0.000 1.100 139 I CA 1.588 62.889 61.300 0.001 0.000 1.374 139 I CB -0.534 37.546 38.000 0.134 0.000 1.057 139 I HN 0.154 nan 8.210 nan 0.000 0.413 140 E N 0.594 120.785 120.200 -0.014 0.000 2.097 140 E HA -0.278 4.019 4.350 -0.088 0.000 0.196 140 E C 1.978 178.544 176.600 -0.057 0.000 1.000 140 E CA 1.529 57.925 56.400 -0.007 0.000 0.804 140 E CB -0.087 29.637 29.700 0.041 0.000 0.740 140 E HN 0.556 nan 8.360 nan 0.000 0.454 141 E N -0.381 119.740 120.200 -0.132 0.000 2.285 141 E HA -0.069 4.228 4.350 -0.088 0.000 0.194 141 E C 1.881 178.348 176.600 -0.221 0.000 0.997 141 E CA 1.118 57.424 56.400 -0.157 0.000 0.845 141 E CB 0.269 29.875 29.700 -0.157 0.000 0.782 141 E HN 0.176 nan 8.360 nan 0.000 0.491 142 S N -0.547 114.949 115.700 -0.340 0.000 2.593 142 S HA 0.184 4.601 4.470 -0.088 0.000 0.235 142 S C 0.548 175.090 174.600 -0.097 0.000 1.059 142 S CA -0.450 57.559 58.200 -0.318 0.000 0.953 142 S CB 0.646 63.409 63.200 -0.729 0.000 0.897 142 S HN -0.059 nan 8.310 nan 0.000 0.507 143 I N 2.903 123.441 120.570 -0.054 0.000 2.465 143 I HA 0.398 4.516 4.170 -0.088 0.000 0.291 143 I C -0.631 175.523 176.117 0.063 0.000 1.014 143 I CA -0.543 60.801 61.300 0.073 0.000 1.093 143 I CB 1.320 39.369 38.000 0.080 0.000 1.267 143 I HN 0.273 nan 8.210 nan 0.000 0.431 144 H N 5.710 124.783 119.070 0.006 0.000 2.690 144 H HA 0.442 4.945 4.556 -0.088 0.000 0.314 144 H C -1.138 174.168 175.328 -0.036 0.000 1.069 144 H CA -0.029 56.005 56.048 -0.023 0.000 1.436 144 H CB 1.000 30.739 29.762 -0.038 0.000 1.462 144 H HN 0.279 nan 8.280 nan 0.000 0.511 145 V N 6.397 125.950 119.914 -0.602 0.000 2.284 145 V HA 0.103 4.170 4.120 -0.088 0.000 0.274 145 V C -0.126 175.624 176.094 -0.574 0.000 1.023 145 V CA -0.885 61.099 62.300 -0.527 0.000 0.808 145 V CB 0.761 32.282 31.823 -0.503 0.000 1.035 145 V HN 0.760 nan 8.190 nan 0.000 0.445 146 Q N 3.562 123.073 119.800 -0.481 0.000 2.271 146 Q HA 0.541 4.828 4.340 -0.088 0.000 0.273 146 Q C -0.131 175.826 176.000 -0.071 0.000 1.051 146 Q CA 0.408 56.086 55.803 -0.209 0.000 0.901 146 Q CB 1.021 29.759 28.738 0.001 0.000 1.174 146 Q HN 0.918 nan 8.270 nan 0.000 0.385 147 A N 4.828 127.605 122.820 -0.071 0.000 2.530 147 A HA 0.358 4.625 4.320 -0.088 0.000 0.279 147 A C -0.600 176.893 177.584 -0.151 0.000 1.109 147 A CA -0.666 51.346 52.037 -0.041 0.000 0.763 147 A CB 0.892 19.939 19.000 0.077 0.000 1.257 147 A HN 0.856 nan 8.150 nan 0.000 0.424 148 D N 0.893 121.108 120.400 -0.309 0.000 2.394 148 D HA 0.163 4.750 4.640 -0.088 0.000 0.226 148 D C -0.125 176.000 176.300 -0.290 0.000 0.990 148 D CA 0.812 54.527 54.000 -0.475 0.000 0.902 148 D CB 0.647 40.672 40.800 -1.291 0.000 1.038 148 D HN 0.415 nan 8.370 nan 0.000 0.499 149 L N 0.802 121.899 121.223 -0.210 0.000 2.445 149 L HA 0.441 4.728 4.340 -0.088 0.000 0.262 149 L C -1.736 175.130 176.870 -0.007 0.000 0.974 149 L CA -0.581 54.238 54.840 -0.035 0.000 0.822 149 L CB 2.552 44.676 42.059 0.109 0.000 1.339 149 L HN -0.221 nan 8.230 nan 0.000 0.409 150 I N 5.301 125.861 120.570 -0.017 0.000 2.378 150 I HA 0.436 4.553 4.170 -0.088 0.000 0.291 150 I C -0.593 175.525 176.117 0.001 0.000 0.992 150 I CA -0.464 60.826 61.300 -0.016 0.000 1.154 150 I CB 1.705 39.633 38.000 -0.120 0.000 1.315 150 I HN 0.465 nan 8.210 nan 0.000 0.448 151 I N 6.518 127.109 120.570 0.035 0.000 2.312 151 I HA 0.149 4.266 4.170 -0.088 0.000 0.290 151 I C -0.882 175.265 176.117 0.050 0.000 1.008 151 I CA -0.655 60.658 61.300 0.023 0.000 1.226 151 I CB 0.774 38.774 38.000 0.001 0.000 1.371 151 I HN 0.447 nan 8.210 nan 0.000 0.468 152 Y N 7.991 128.220 120.300 -0.119 0.000 2.454 152 Y HA 0.411 4.908 4.550 -0.088 0.000 0.345 152 Y C -0.501 175.336 175.900 -0.105 0.000 0.970 152 Y CA -1.472 56.562 58.100 -0.110 0.000 1.204 152 Y CB 0.644 39.017 38.460 -0.144 0.000 1.122 152 Y HN 0.375 nan 8.280 nan 0.000 0.514 153 L N 7.986 129.191 121.223 -0.030 0.000 2.401 153 L HA 0.337 4.624 4.340 -0.088 0.000 0.283 153 L C 0.565 177.219 176.870 -0.361 0.000 1.151 153 L CA -0.105 54.615 54.840 -0.200 0.000 0.942 153 L CB 0.000 41.996 42.059 -0.105 0.000 1.283 153 L HN 0.493 nan 8.230 nan 0.000 0.442 154 R N 2.746 122.858 120.500 -0.648 0.000 2.298 154 R HA 0.352 4.639 4.340 -0.088 0.000 0.310 154 R C -0.170 175.985 176.300 -0.241 0.000 1.068 154 R CA -0.045 55.631 56.100 -0.706 0.000 0.957 154 R CB 0.796 30.627 30.300 -0.782 0.000 1.003 154 R HN 0.660 nan 8.270 nan 0.000 0.454 155 T N 0.077 114.580 114.554 -0.085 0.000 2.865 155 T HA 0.398 4.695 4.350 -0.088 0.000 0.294 155 T C -0.262 174.402 174.700 -0.060 0.000 1.119 155 T CA -0.960 61.115 62.100 -0.041 0.000 1.007 155 T CB 1.565 70.424 68.868 -0.015 0.000 1.225 155 T HN 0.517 nan 8.240 nan 0.000 0.515 156 S N 0.402 116.037 115.700 -0.109 0.000 2.586 156 S HA 0.429 4.846 4.470 -0.088 0.000 0.274 156 S C -1.945 172.550 174.600 -0.175 0.000 1.281 156 S CA -1.214 56.853 58.200 -0.221 0.000 1.035 156 S CB 0.824 63.947 63.200 -0.130 0.000 0.962 156 S HN 0.507 nan 8.310 nan 0.000 0.512 157 P HA -0.105 nan 4.420 nan 0.000 0.217 157 P C 0.861 178.174 177.300 0.021 0.000 1.148 157 P CA 1.251 64.307 63.100 -0.074 0.000 0.828 157 P CB 0.013 31.668 31.700 -0.076 0.000 0.783 158 E N -0.836 119.357 120.200 -0.011 0.000 2.072 158 E HA -0.102 4.195 4.350 -0.088 0.000 0.191 158 E C 2.008 178.658 176.600 0.082 0.000 0.985 158 E CA 0.877 57.297 56.400 0.033 0.000 0.801 158 E CB -1.086 28.609 29.700 -0.009 0.000 0.750 158 E HN 0.031 nan 8.360 nan 0.000 0.452 159 V N 1.146 121.083 119.914 0.039 0.000 2.307 159 V HA -0.258 3.809 4.120 -0.088 0.000 0.245 159 V C 2.259 178.393 176.094 0.066 0.000 1.045 159 V CA 1.765 64.092 62.300 0.045 0.000 1.024 159 V CB -0.839 30.992 31.823 0.014 0.000 0.651 159 V HN 0.364 nan 8.190 nan 0.000 0.449 160 A N -0.815 122.045 122.820 0.067 0.000 1.908 160 A HA -0.313 3.954 4.320 -0.088 0.000 0.218 160 A C 2.168 179.815 177.584 0.105 0.000 1.181 160 A CA 2.297 54.383 52.037 0.082 0.000 0.627 160 A CB -0.884 18.170 19.000 0.089 0.000 0.818 160 A HN 0.652 nan 8.150 nan 0.000 0.445 161 Y N 0.451 120.770 120.300 0.031 0.000 2.165 161 Y HA -0.231 4.265 4.550 -0.089 0.000 0.286 161 Y C 2.383 178.300 175.900 0.027 0.000 1.155 161 Y CA 2.386 60.508 58.100 0.035 0.000 1.164 161 Y CB -0.158 38.319 38.460 0.028 0.000 0.978 161 Y HN 0.434 nan 8.280 nan 0.000 0.513 162 E N 0.256 120.530 120.200 0.123 0.000 2.072 162 E HA -0.157 4.140 4.350 -0.088 0.000 0.191 162 E C 2.202 178.785 176.600 -0.027 0.000 0.985 162 E CA 1.462 57.893 56.400 0.051 0.000 0.801 162 E CB -0.162 29.591 29.700 0.087 0.000 0.750 162 E HN 0.422 nan 8.360 nan 0.000 0.452 163 R N -0.087 120.408 120.500 -0.008 0.000 2.096 163 R HA -0.059 4.228 4.340 -0.088 0.000 0.235 163 R C 2.509 178.783 176.300 -0.044 0.000 1.127 163 R CA 1.499 57.593 56.100 -0.011 0.000 0.968 163 R CB -0.461 29.850 30.300 0.018 0.000 0.861 163 R HN 0.290 nan 8.270 nan 0.000 0.440 164 I N 0.327 120.848 120.570 -0.083 0.000 2.226 164 I HA -0.260 3.857 4.170 -0.088 0.000 0.245 164 I C 2.560 178.575 176.117 -0.169 0.000 1.100 164 I CA 1.142 62.373 61.300 -0.115 0.000 1.374 164 I CB -0.171 37.742 38.000 -0.145 0.000 1.057 164 I HN 0.004 nan 8.210 nan 0.000 0.413 165 R N 0.850 121.192 120.500 -0.264 0.000 2.083 165 R HA -0.186 4.102 4.340 -0.088 0.000 0.237 165 R C 2.288 178.525 176.300 -0.104 0.000 1.137 165 R CA 1.678 57.648 56.100 -0.216 0.000 0.951 165 R CB -0.426 29.735 30.300 -0.231 0.000 0.851 165 R HN 0.424 nan 8.270 nan 0.000 0.434 166 Q N -0.831 118.925 119.800 -0.072 0.000 2.119 166 Q HA -0.161 4.126 4.340 -0.088 0.000 0.201 166 Q C 2.163 178.143 176.000 -0.032 0.000 0.972 166 Q CA 1.550 57.330 55.803 -0.037 0.000 0.847 166 Q CB -0.176 28.550 28.738 -0.020 0.000 0.903 166 Q HN 0.279 nan 8.270 nan 0.000 0.433 167 R N 0.610 121.089 120.500 -0.035 0.000 2.092 167 R HA -0.052 4.235 4.340 -0.088 0.000 0.231 167 R C 0.652 176.935 176.300 -0.030 0.000 1.119 167 R CA 1.039 57.125 56.100 -0.024 0.000 0.970 167 R CB -0.135 30.156 30.300 -0.014 0.000 0.864 167 R HN 0.162 nan 8.270 nan 0.000 0.440 168 A N 1.142 123.934 122.820 -0.047 0.000 2.739 168 A HA -0.211 4.056 4.320 -0.088 0.000 0.296 168 A C -0.434 177.128 177.584 -0.037 0.000 1.488 168 A CA 0.963 52.970 52.037 -0.049 0.000 0.746 168 A CB -1.882 17.094 19.000 -0.040 0.000 1.047 168 A HN 0.530 nan 8.150 nan 0.000 0.477 169 R N 0.448 120.930 120.500 -0.030 0.000 2.484 169 R HA 0.187 4.474 4.340 -0.088 0.000 0.293 169 R C 1.872 178.154 176.300 -0.030 0.000 1.023 169 R CA 0.480 56.571 56.100 -0.014 0.000 1.037 169 R CB 0.365 30.672 30.300 0.012 0.000 0.951 169 R HN 0.960 nan 8.270 nan 0.000 0.418 170 S N 2.564 118.250 115.700 -0.023 0.000 2.383 170 S HA -0.211 4.206 4.470 -0.088 0.000 0.229 170 S C 1.233 175.808 174.600 -0.042 0.000 1.030 170 S CA 1.280 59.460 58.200 -0.033 0.000 1.002 170 S CB -0.057 63.128 63.200 -0.024 0.000 0.829 170 S HN 0.624 nan 8.310 nan 0.000 0.467 171 E N 1.676 121.867 120.200 -0.014 0.000 2.153 171 E HA -0.063 4.234 4.350 -0.088 0.000 0.194 171 E C 1.700 178.222 176.600 -0.131 0.000 0.988 171 E CA 1.297 57.703 56.400 0.011 0.000 0.811 171 E CB -0.236 29.537 29.700 0.121 0.000 0.746 171 E HN 0.745 nan 8.360 nan 0.000 0.466 172 E N -0.072 120.032 120.200 -0.160 0.000 2.437 172 E HA 0.024 4.321 4.350 -0.088 0.000 0.189 172 E C 1.128 177.567 176.600 -0.268 0.000 1.054 172 E CA 0.284 56.495 56.400 -0.314 0.000 0.874 172 E CB 0.291 29.911 29.700 -0.134 0.000 1.011 172 E HN 0.210 nan 8.360 nan 0.000 0.474 173 S N -0.833 114.748 115.700 -0.198 0.000 2.481 173 S HA -0.090 4.327 4.470 -0.088 0.000 0.231 173 S C 1.648 176.174 174.600 -0.123 0.000 0.996 173 S CA 0.258 58.377 58.200 -0.135 0.000 0.942 173 S CB -0.071 63.077 63.200 -0.087 0.000 0.768 173 S HN 0.297 nan 8.310 nan 0.000 0.520 174 C N 1.570 120.762 119.300 -0.179 0.000 2.974 174 C HA 0.464 4.871 4.460 -0.088 0.000 0.282 174 C C 0.670 175.580 174.990 -0.133 0.000 1.292 174 C CA -0.762 58.181 59.018 -0.126 0.000 1.710 174 C CB -0.977 26.695 27.740 -0.115 0.000 2.036 174 C HN 0.390 nan 8.230 nan 0.000 0.629 175 V N 5.036 124.834 119.914 -0.193 0.000 2.425 175 V HA 0.132 4.199 4.120 -0.088 0.000 0.276 175 V C -1.644 174.526 176.094 0.126 0.000 1.017 175 V CA -0.277 61.953 62.300 -0.116 0.000 1.062 175 V CB -0.055 31.692 31.823 -0.125 0.000 0.997 175 V HN 0.371 nan 8.190 nan 0.000 0.476 176 P HA 0.160 nan 4.420 nan 0.000 0.276 176 P C 0.690 178.139 177.300 0.249 0.000 1.244 176 P CA -0.625 62.587 63.100 0.187 0.000 0.801 176 P CB 1.210 32.974 31.700 0.107 0.000 1.006 177 L N 2.257 123.539 121.223 0.099 0.000 2.079 177 L HA -0.160 4.127 4.340 -0.088 0.000 0.210 177 L C 2.312 179.237 176.870 0.092 0.000 1.081 177 L CA 1.973 56.834 54.840 0.034 0.000 0.752 177 L CB -1.002 40.905 42.059 -0.253 0.000 0.896 177 L HN 0.369 nan 8.230 nan 0.000 0.433 178 K N -1.669 118.783 120.400 0.087 0.000 2.074 178 K HA -0.297 3.970 4.320 -0.088 0.000 0.209 178 K C 2.231 178.938 176.600 0.178 0.000 1.048 178 K CA 2.102 58.454 56.287 0.108 0.000 0.926 178 K CB -0.483 32.075 32.500 0.096 0.000 0.713 178 K HN 0.433 nan 8.250 nan 0.000 0.444 179 Y N 1.331 121.687 120.300 0.094 0.000 2.165 179 Y HA -0.199 4.298 4.550 -0.089 0.000 0.286 179 Y C 1.742 177.721 175.900 0.131 0.000 1.155 179 Y CA 1.530 59.702 58.100 0.120 0.000 1.164 179 Y CB -0.171 38.382 38.460 0.154 0.000 0.978 179 Y HN 0.018 nan 8.280 nan 0.000 0.513 180 L N -0.432 120.911 121.223 0.200 0.000 2.141 180 L HA -0.235 4.052 4.340 -0.088 0.000 0.209 180 L C 2.433 179.358 176.870 0.091 0.000 1.094 180 L CA 1.355 56.269 54.840 0.123 0.000 0.763 180 L CB -0.602 41.577 42.059 0.201 0.000 0.908 180 L HN 0.258 nan 8.230 nan 0.000 0.437 181 Q N 0.045 119.899 119.800 0.090 0.000 2.050 181 Q HA -0.235 4.052 4.340 -0.088 0.000 0.202 181 Q C 2.112 178.176 176.000 0.106 0.000 0.980 181 Q CA 1.631 57.491 55.803 0.094 0.000 0.840 181 Q CB -0.106 28.671 28.738 0.065 0.000 0.898 181 Q HN 0.517 nan 8.270 nan 0.000 0.424 182 E N 0.653 120.882 120.200 0.048 0.000 2.038 182 E HA -0.197 4.100 4.350 -0.088 0.000 0.195 182 E C 2.029 178.611 176.600 -0.030 0.000 1.000 182 E CA 1.086 57.489 56.400 0.006 0.000 0.803 182 E CB -0.123 29.564 29.700 -0.023 0.000 0.750 182 E HN 0.277 nan 8.360 nan 0.000 0.448 183 L N 0.041 121.198 121.223 -0.111 0.000 2.083 183 L HA -0.222 4.066 4.340 -0.088 0.000 0.209 183 L C 2.602 179.566 176.870 0.157 0.000 1.083 183 L CA 1.430 56.212 54.840 -0.096 0.000 0.752 183 L CB -0.503 41.414 42.059 -0.237 0.000 0.899 183 L HN 0.259 nan 8.230 nan 0.000 0.433 184 H N 0.220 119.326 119.070 0.059 0.000 2.319 184 H HA -0.187 4.316 4.556 -0.089 0.000 0.299 184 H C 2.181 177.600 175.328 0.151 0.000 1.092 184 H CA 1.804 57.917 56.048 0.108 0.000 1.302 184 H CB 0.182 29.986 29.762 0.070 0.000 1.373 184 H HN 0.147 nan 8.280 nan 0.000 0.497 185 E N 0.374 120.613 120.200 0.064 0.000 2.110 185 E HA -0.121 4.176 4.350 -0.088 0.000 0.193 185 E C 2.575 179.177 176.600 0.004 0.000 0.988 185 E CA 0.894 57.301 56.400 0.012 0.000 0.804 185 E CB -0.277 29.467 29.700 0.072 0.000 0.745 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 L N -0.176 121.057 121.223 0.018 0.000 2.093 186 L HA -0.180 4.107 4.340 -0.088 0.000 0.208 186 L C 2.349 179.225 176.870 0.011 0.000 1.085 186 L CA 1.135 55.971 54.840 -0.006 0.000 0.755 186 L CB -0.392 41.622 42.059 -0.075 0.000 0.904 186 L HN 0.159 nan 8.230 nan 0.000 0.435 187 H N -0.505 118.551 119.070 -0.023 0.000 2.353 187 H HA -0.127 4.376 4.556 -0.089 0.000 0.300 187 H C 2.289 177.477 175.328 -0.234 0.000 1.090 187 H CA 1.298 57.314 56.048 -0.053 0.000 1.327 187 H CB 0.108 29.837 29.762 -0.055 0.000 1.383 187 H HN 0.209 nan 8.280 nan 0.000 0.508 188 E N 0.647 120.794 120.200 -0.089 0.000 2.038 188 E HA -0.173 4.125 4.350 -0.088 0.000 0.195 188 E C 1.761 178.305 176.600 -0.093 0.000 1.000 188 E CA 1.250 57.569 56.400 -0.135 0.000 0.803 188 E CB -0.247 29.369 29.700 -0.140 0.000 0.750 188 E HN 0.546 nan 8.360 nan 0.000 0.448 189 D N -0.077 120.352 120.400 0.048 0.000 2.116 189 D HA -0.181 4.406 4.640 -0.088 0.000 0.193 189 D C 1.626 177.971 176.300 0.074 0.000 0.998 189 D CA 1.007 55.075 54.000 0.113 0.000 0.836 189 D CB -0.433 40.411 40.800 0.073 0.000 0.951 189 D HN 0.293 nan 8.370 nan 0.000 0.449 190 W N 0.979 122.172 121.300 -0.179 0.000 2.441 190 W HA 0.066 4.675 4.660 -0.084 0.000 0.302 190 W C 1.775 178.154 176.519 -0.234 0.000 1.191 190 W CA 0.806 58.013 57.345 -0.230 0.000 1.327 190 W CB -0.577 28.748 29.460 -0.225 0.000 1.128 190 W HN -0.089 nan 8.180 nan 0.000 0.522 191 L N -0.198 120.704 121.223 -0.536 0.000 2.477 191 L HA 0.091 4.378 4.340 -0.088 0.000 0.220 191 L C 2.006 178.626 176.870 -0.418 0.000 1.106 191 L CA 0.398 54.769 54.840 -0.780 0.000 0.851 191 L CB -0.138 41.228 42.059 -1.154 0.000 0.994 191 L HN -0.026 nan 8.230 nan 0.000 0.462 192 I N -1.753 118.616 120.570 -0.334 0.000 3.345 192 I HA -0.036 4.081 4.170 -0.088 0.000 0.258 192 I C 1.980 177.928 176.117 -0.282 0.000 1.134 192 I CA 0.128 61.240 61.300 -0.314 0.000 1.457 192 I CB 0.068 37.819 38.000 -0.416 0.000 1.425 192 I HN 0.147 nan 8.210 nan 0.000 0.461 193 H N 1.020 120.057 119.070 -0.055 0.000 2.547 193 H HA 0.099 4.602 4.556 -0.089 0.000 0.266 193 H C 0.276 175.575 175.328 -0.049 0.000 0.988 193 H CA 0.262 56.286 56.048 -0.041 0.000 1.147 193 H CB -0.071 29.674 29.762 -0.028 0.000 1.365 193 H HN 0.252 nan 8.280 nan 0.000 0.589 194 Q N 0.482 120.283 119.800 0.002 0.000 2.435 194 Q HA -0.204 4.083 4.340 -0.088 0.000 0.312 194 Q C 1.015 177.010 176.000 -0.009 0.000 1.333 194 Q CA 0.109 55.898 55.803 -0.023 0.000 0.883 194 Q CB -0.539 28.175 28.738 -0.040 0.000 1.170 194 Q HN 0.269 nan 8.270 nan 0.000 0.443 195 R N -0.298 120.205 120.500 0.005 0.000 2.276 195 R HA 0.074 4.361 4.340 -0.088 0.000 0.203 195 R C 0.222 176.461 176.300 -0.102 0.000 1.017 195 R CA 0.705 56.788 56.100 -0.027 0.000 1.010 195 R CB 0.364 30.661 30.300 -0.006 0.000 0.900 195 R HN 0.146 nan 8.270 nan 0.000 0.469 196 R N 0.501 120.908 120.500 -0.156 0.000 2.589 196 R HA 0.297 4.584 4.340 -0.088 0.000 0.293 196 R C -2.232 173.914 176.300 -0.257 0.000 0.963 196 R CA -2.503 53.370 56.100 -0.379 0.000 0.905 196 R CB 0.689 30.405 30.300 -0.972 0.000 1.144 196 R HN -0.217 nan 8.270 nan 0.000 0.459 197 P HA 0.026 nan 4.420 nan 0.000 0.262 197 P C -0.410 176.850 177.300 -0.068 0.000 1.647 197 P CA 0.397 63.440 63.100 -0.096 0.000 0.865 197 P CB 0.152 31.828 31.700 -0.039 0.000 1.834 198 Q N 0.599 120.353 119.800 -0.077 0.000 2.357 198 Q HA 0.351 4.638 4.340 -0.088 0.000 0.266 198 Q C -0.615 175.342 176.000 -0.071 0.000 1.021 198 Q CA -0.146 55.620 55.803 -0.062 0.000 0.784 198 Q CB 1.239 30.021 28.738 0.073 0.000 1.243 198 Q HN -0.059 nan 8.270 nan 0.000 0.465 199 S N 2.452 118.092 115.700 -0.100 0.000 2.204 199 S HA 0.193 4.610 4.470 -0.088 0.000 0.178 199 S C 0.221 174.769 174.600 -0.087 0.000 1.493 199 S CA -0.593 57.556 58.200 -0.085 0.000 1.266 199 S CB -0.312 62.853 63.200 -0.058 0.000 1.232 199 S HN 0.754 nan 8.310 nan 0.000 0.406 200 C N 0.589 119.822 119.300 -0.112 0.000 2.464 200 C HA 0.657 5.064 4.460 -0.088 0.000 0.398 200 C C 0.114 175.053 174.990 -0.085 0.000 1.451 200 C CA -1.029 57.934 59.018 -0.093 0.000 1.986 200 C CB 0.306 27.981 27.740 -0.109 0.000 2.004 200 C HN 0.333 nan 8.230 nan 0.000 0.530 201 K N 0.876 121.241 120.400 -0.057 0.000 2.270 201 K HA 0.524 4.791 4.320 -0.088 0.000 0.276 201 K C -0.840 175.725 176.600 -0.058 0.000 1.023 201 K CA -0.019 56.245 56.287 -0.039 0.000 0.955 201 K CB 1.230 33.736 32.500 0.010 0.000 0.975 201 K HN 0.614 nan 8.250 nan 0.000 0.471 202 V N 4.146 124.020 119.914 -0.067 0.000 2.444 202 V HA 0.237 4.304 4.120 -0.088 0.000 0.294 202 V C -0.635 175.442 176.094 -0.028 0.000 1.022 202 V CA -1.030 61.221 62.300 -0.081 0.000 0.850 202 V CB 1.555 33.283 31.823 -0.158 0.000 0.992 202 V HN 0.525 nan 8.190 nan 0.000 0.426 203 L N 6.961 128.184 121.223 0.000 0.000 2.272 203 L HA 0.645 4.932 4.340 -0.088 0.000 0.289 203 L C -0.388 176.491 176.870 0.014 0.000 1.032 203 L CA 0.119 54.968 54.840 0.016 0.000 0.810 203 L CB 1.599 43.683 42.059 0.041 0.000 1.205 203 L HN 0.447 nan 8.230 nan 0.000 0.422 204 V N 6.492 126.406 119.914 0.000 0.000 2.383 204 V HA 0.404 4.471 4.120 -0.088 0.000 0.275 204 V C -0.173 175.871 176.094 -0.083 0.000 1.036 204 V CA -0.543 61.735 62.300 -0.035 0.000 0.889 204 V CB 1.171 32.976 31.823 -0.029 0.000 0.985 204 V HN 0.494 nan 8.190 nan 0.000 0.459 205 L N 3.769 124.907 121.223 -0.142 0.000 2.329 205 L HA 0.515 4.803 4.340 -0.088 0.000 0.279 205 L C 0.091 176.864 176.870 -0.162 0.000 1.014 205 L CA -0.333 54.433 54.840 -0.124 0.000 0.814 205 L CB 1.547 43.530 42.059 -0.128 0.000 1.257 205 L HN 0.582 nan 8.230 nan 0.000 0.424 206 D N 2.463 122.803 120.400 -0.101 0.000 2.344 206 D HA 0.267 4.854 4.640 -0.088 0.000 0.253 206 D C 0.313 176.573 176.300 -0.067 0.000 1.255 206 D CA 0.114 54.060 54.000 -0.090 0.000 0.894 206 D CB 1.260 42.029 40.800 -0.051 0.000 1.067 206 D HN 0.615 nan 8.370 nan 0.000 0.492 207 A N 3.635 126.403 122.820 -0.087 0.000 2.423 207 A HA 0.069 4.336 4.320 -0.088 0.000 0.246 207 A C 1.282 178.855 177.584 -0.019 0.000 1.278 207 A CA -0.279 51.731 52.037 -0.046 0.000 0.903 207 A CB 0.272 19.234 19.000 -0.065 0.000 0.997 207 A HN 0.350 nan 8.150 nan 0.000 0.510 208 D N 0.022 120.406 120.400 -0.026 0.000 2.378 208 D HA 0.187 4.774 4.640 -0.088 0.000 0.227 208 D C 0.663 176.965 176.300 0.003 0.000 1.012 208 D CA 0.465 54.458 54.000 -0.012 0.000 0.905 208 D CB -0.169 40.619 40.800 -0.020 0.000 0.895 208 D HN 0.436 nan 8.370 nan 0.000 0.532 209 L N 0.000 121.228 121.223 0.009 0.000 2.949 209 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 209 L CA 0.000 54.853 54.840 0.021 0.000 0.813 209 L CB 0.000 42.075 42.059 0.027 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502