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 2zcy_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.423 175.510 -0.145 0.000 1.280 2 N CA 0.000 52.779 53.050 -0.451 0.000 0.885 2 N CB 0.000 38.317 38.487 -0.284 0.000 1.341 5 R N 1.220 121.411 120.500 -0.515 0.000 2.227 5 R HA -0.335 4.005 4.340 0.000 0.000 0.259 5 R C 1.568 177.641 176.300 -0.378 0.000 1.139 5 R CA 2.717 58.395 56.100 -0.703 0.000 0.969 5 R CB -1.014 28.885 30.300 -0.668 0.000 0.903 5 R HN 0.601 nan 8.270 nan 0.000 0.452 6 N N 0.127 118.704 118.700 -0.206 0.000 2.334 6 N HA -0.163 4.577 4.740 0.000 0.000 0.187 6 N C 0.861 176.262 175.510 -0.181 0.000 1.016 6 N CA 1.815 54.780 53.050 -0.141 0.000 0.879 6 N CB -0.156 38.282 38.487 -0.082 0.000 0.965 6 N HN 0.422 nan 8.380 nan 0.000 0.438 7 N N -1.832 116.682 118.700 -0.310 0.000 2.353 7 N HA 0.013 4.754 4.740 0.000 0.000 0.185 7 N C -0.242 174.829 175.510 -0.733 0.000 1.098 7 N CA 0.185 52.909 53.050 -0.543 0.000 0.872 7 N CB 0.304 38.343 38.487 -0.747 0.000 0.970 7 N HN 0.356 nan 8.380 nan 0.000 0.467 8 Y N -0.831 119.418 120.300 -0.084 0.000 2.675 8 Y HA 0.164 4.714 4.550 0.000 0.000 0.248 8 Y C 0.116 176.071 175.900 0.093 0.000 1.161 8 Y CA -0.556 57.550 58.100 0.010 0.000 1.203 8 Y CB 0.362 38.845 38.460 0.039 0.000 1.262 8 Y HN 0.028 nan 8.280 nan 0.000 0.544 9 D N -1.505 118.966 120.400 0.119 0.000 2.538 9 D HA 0.164 4.804 4.640 0.000 0.000 0.231 9 D C 1.580 177.940 176.300 0.099 0.000 1.229 9 D CA 0.088 54.158 54.000 0.117 0.000 0.828 9 D CB -0.049 40.795 40.800 0.073 0.000 1.035 9 D HN 0.236 nan 8.370 nan 0.000 0.495 10 G N 0.341 109.175 108.800 0.058 0.000 2.813 10 G HA2 0.225 4.185 3.960 0.000 0.000 0.209 10 G HA3 0.225 4.185 3.960 0.000 0.000 0.209 10 G C -0.168 174.769 174.900 0.061 0.000 1.150 10 G CA 0.433 45.564 45.100 0.052 0.000 0.785 10 G HN 0.520 nan 8.290 nan 0.000 0.535 11 D N -3.840 116.592 120.400 0.054 0.000 2.764 11 D HA 0.179 4.819 4.640 0.000 0.000 0.293 11 D C 0.352 176.654 176.300 0.002 0.000 1.287 11 D CA -0.130 53.899 54.000 0.048 0.000 0.768 11 D CB -0.051 40.815 40.800 0.110 0.000 1.288 11 D HN -0.113 nan 8.370 nan 0.000 0.426 12 T N -1.924 112.619 114.554 -0.019 0.000 3.107 12 T HA 0.137 4.487 4.350 0.000 0.000 0.249 12 T C 1.118 175.741 174.700 -0.128 0.000 1.096 12 T CA -0.016 62.032 62.100 -0.087 0.000 1.012 12 T CB 0.078 68.895 68.868 -0.086 0.000 0.977 12 T HN 0.238 nan 8.240 nan 0.000 0.527 13 V N 1.978 121.854 119.914 -0.063 0.000 3.421 13 V HA 0.253 4.373 4.120 0.000 0.000 0.316 13 V C -0.053 175.968 176.094 -0.122 0.000 1.347 13 V CA 0.495 62.742 62.300 -0.088 0.000 1.183 13 V CB -0.504 31.322 31.823 0.005 0.000 1.092 13 V HN 0.478 nan 8.190 nan 0.000 0.433 14 T N 0.615 115.089 114.554 -0.134 0.000 2.848 14 T HA 0.496 4.846 4.350 0.000 0.000 0.285 14 T C -0.898 173.739 174.700 -0.105 0.000 0.995 14 T CA -0.190 61.878 62.100 -0.052 0.000 0.970 14 T CB 1.367 70.276 68.868 0.069 0.000 0.976 14 T HN 0.010 nan 8.240 nan 0.000 0.441 15 F N 2.567 122.517 119.950 -0.000 0.000 2.379 15 F HA 0.517 5.044 4.527 0.000 0.000 0.332 15 F C 1.262 176.972 175.800 -0.151 0.000 1.096 15 F CA -0.713 57.235 58.000 -0.086 0.000 1.105 15 F CB 1.292 40.239 39.000 -0.088 0.000 1.189 15 F HN 0.552 nan 8.300 nan 0.000 0.515 16 S N 2.866 118.544 115.700 -0.035 0.000 2.632 16 S HA 0.364 4.834 4.470 0.000 0.000 0.271 16 S C -2.107 172.295 174.600 -0.331 0.000 1.260 16 S CA -1.243 56.727 58.200 -0.384 0.000 1.010 16 S CB 1.313 64.363 63.200 -0.250 0.000 0.965 16 S HN 0.383 nan 8.310 nan 0.000 0.534 17 P HA 0.035 nan 4.420 nan 0.000 0.238 17 P C 0.571 177.838 177.300 -0.055 0.000 1.175 17 P CA 0.987 63.989 63.100 -0.163 0.000 0.757 17 P CB -0.601 31.086 31.700 -0.022 0.000 0.839 18 I N -5.062 115.516 120.570 0.014 0.000 4.471 18 I HA -0.313 3.857 4.170 0.000 0.000 0.057 18 I C 1.506 177.640 176.117 0.028 0.000 0.605 18 I CA 0.952 62.259 61.300 0.012 0.000 1.033 18 I CB -2.338 35.666 38.000 0.006 0.000 0.926 18 I HN 0.176 nan 8.210 nan 0.000 0.163 19 G N 2.599 111.318 108.800 -0.136 0.000 2.352 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 19 G C 0.236 175.121 174.900 -0.024 0.000 0.991 19 G CA 1.353 46.336 45.100 -0.196 0.000 0.796 19 G HN 0.639 nan 8.290 nan 0.000 0.511 20 R N -1.173 119.270 120.500 -0.094 0.000 2.573 20 R HA 0.725 5.065 4.340 0.000 0.000 0.272 20 R C 0.078 176.192 176.300 -0.309 0.000 1.009 20 R CA -0.869 55.074 56.100 -0.261 0.000 1.059 20 R CB 1.137 31.080 30.300 -0.596 0.000 1.112 20 R HN 0.140 nan 8.270 nan 0.000 0.517 21 L N 3.036 124.048 121.223 -0.352 0.000 2.408 21 L HA 0.271 4.611 4.340 0.000 0.000 0.257 21 L C 0.185 176.827 176.870 -0.380 0.000 1.053 21 L CA -0.379 54.260 54.840 -0.335 0.000 0.922 21 L CB 0.561 42.470 42.059 -0.250 0.000 1.261 21 L HN 0.649 nan 8.230 nan 0.000 0.458 22 F N 0.259 120.053 119.950 -0.260 0.000 2.095 22 F HA -0.229 4.299 4.527 0.000 0.000 0.298 22 F C 2.508 177.852 175.800 -0.761 0.000 1.104 22 F CA 1.279 58.952 58.000 -0.545 0.000 1.232 22 F CB -0.200 38.442 39.000 -0.597 0.000 0.987 22 F HN 0.521 nan 8.300 nan 0.000 0.475 23 Q N 0.203 119.829 119.800 -0.289 0.000 2.152 23 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 23 Q C 2.575 178.512 176.000 -0.104 0.000 0.985 23 Q CA 1.395 57.094 55.803 -0.173 0.000 0.863 23 Q CB -0.869 27.832 28.738 -0.061 0.000 0.904 23 Q HN 0.323 nan 8.270 nan 0.000 0.422 24 V N 0.765 120.605 119.914 -0.124 0.000 2.379 24 V HA -0.206 3.914 4.120 0.000 0.000 0.245 24 V C 2.091 178.160 176.094 -0.042 0.000 1.044 24 V CA 1.628 63.885 62.300 -0.072 0.000 1.036 24 V CB -0.420 31.349 31.823 -0.091 0.000 0.664 24 V HN 0.363 nan 8.190 nan 0.000 0.453 25 E N -0.711 119.440 120.200 -0.082 0.000 2.110 25 E HA -0.204 4.146 4.350 0.000 0.000 0.193 25 E C 2.234 178.931 176.600 0.162 0.000 0.988 25 E CA 1.457 57.864 56.400 0.012 0.000 0.804 25 E CB -0.167 29.544 29.700 0.017 0.000 0.745 25 E HN 0.640 nan 8.360 nan 0.000 0.458 26 Y N 0.376 120.734 120.300 0.096 0.000 2.200 26 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 26 Y C 2.346 178.272 175.900 0.044 0.000 1.137 26 Y CA 0.599 58.741 58.100 0.070 0.000 1.163 26 Y CB -1.140 37.357 38.460 0.061 0.000 0.988 26 Y HN 0.032 nan 8.280 nan 0.000 0.518 27 A N -0.028 122.904 122.820 0.187 0.000 1.877 27 A HA -0.171 4.149 4.320 0.000 0.000 0.216 27 A C 2.237 179.876 177.584 0.091 0.000 1.186 27 A CA 1.508 53.613 52.037 0.112 0.000 0.620 27 A CB -1.123 17.920 19.000 0.071 0.000 0.822 27 A HN 0.332 nan 8.150 nan 0.000 0.443 28 L N -0.187 121.080 121.223 0.074 0.000 2.189 28 L HA -0.181 4.159 4.340 0.000 0.000 0.214 28 L C 2.310 179.221 176.870 0.068 0.000 1.097 28 L CA 2.337 57.206 54.840 0.049 0.000 0.764 28 L CB -0.632 41.446 42.059 0.032 0.000 0.900 28 L HN 0.595 nan 8.230 nan 0.000 0.436 29 E N -0.623 119.639 120.200 0.102 0.000 2.107 29 E HA -0.119 4.231 4.350 0.000 0.000 0.191 29 E C 2.202 178.842 176.600 0.067 0.000 0.982 29 E CA 1.132 57.587 56.400 0.091 0.000 0.809 29 E CB -0.195 29.573 29.700 0.113 0.000 0.756 29 E HN 0.389 nan 8.360 nan 0.000 0.459 30 A N 0.601 123.463 122.820 0.070 0.000 2.032 30 A HA -0.176 4.144 4.320 0.000 0.000 0.221 30 A C 2.221 179.837 177.584 0.054 0.000 1.165 30 A CA 1.540 53.612 52.037 0.057 0.000 0.645 30 A CB -0.723 18.315 19.000 0.063 0.000 0.807 30 A HN 0.388 nan 8.150 nan 0.000 0.453 31 I N -1.212 119.392 120.570 0.056 0.000 2.193 31 I HA -0.211 3.959 4.170 0.000 0.000 0.240 31 I C 2.370 178.515 176.117 0.047 0.000 1.084 31 I CA 1.540 62.871 61.300 0.053 0.000 1.365 31 I CB -0.307 37.721 38.000 0.046 0.000 1.064 31 I HN 0.133 nan 8.210 nan 0.000 0.410 32 K N 0.618 121.045 120.400 0.045 0.000 2.160 32 K HA -0.250 4.070 4.320 0.000 0.000 0.206 32 K C 2.070 178.692 176.600 0.038 0.000 1.047 32 K CA 1.212 57.524 56.287 0.041 0.000 0.930 32 K CB -0.208 32.317 32.500 0.043 0.000 0.720 32 K HN 0.308 nan 8.250 nan 0.000 0.450 33 Q N -0.164 119.658 119.800 0.037 0.000 2.435 33 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 33 Q C 0.468 176.487 176.000 0.032 0.000 0.956 33 Q CA 0.222 56.043 55.803 0.031 0.000 0.917 33 Q CB 0.238 28.992 28.738 0.026 0.000 0.997 33 Q HN 0.287 nan 8.270 nan 0.000 0.497 34 G N 0.102 108.925 108.800 0.038 0.000 2.504 34 G HA2 0.203 4.163 3.960 0.000 0.000 0.288 34 G HA3 0.203 4.163 3.960 0.000 0.000 0.288 34 G C -0.930 173.995 174.900 0.042 0.000 1.182 34 G CA -0.456 44.668 45.100 0.041 0.000 0.894 34 G HN 0.174 nan 8.290 nan 0.000 0.521 35 S N -0.763 114.964 115.700 0.044 0.000 2.549 35 S HA 0.090 4.560 4.470 0.000 0.000 0.283 35 S C 0.623 175.252 174.600 0.049 0.000 1.320 35 S CA -0.564 57.664 58.200 0.047 0.000 1.058 35 S CB 0.721 63.954 63.200 0.055 0.000 0.882 35 S HN 0.822 nan 8.310 nan 0.000 0.498 36 V N 5.054 124.995 119.914 0.046 0.000 2.788 36 V HA 0.411 4.531 4.120 0.000 0.000 0.307 36 V C 0.458 176.580 176.094 0.047 0.000 1.069 36 V CA 1.063 63.390 62.300 0.045 0.000 1.173 36 V CB 1.094 32.940 31.823 0.039 0.000 0.925 36 V HN 1.052 nan 8.190 nan 0.000 0.492 37 T N 4.824 119.408 114.554 0.050 0.000 2.956 37 T HA 0.633 4.983 4.350 0.000 0.000 0.312 37 T C -1.244 173.489 174.700 0.055 0.000 1.151 37 T CA -0.393 61.738 62.100 0.052 0.000 1.024 37 T CB 1.463 70.366 68.868 0.059 0.000 1.140 37 T HN 0.637 nan 8.240 nan 0.000 0.473 38 V N 2.273 122.219 119.914 0.053 0.000 2.960 38 V HA 0.978 5.098 4.120 0.000 0.000 0.315 38 V C 0.610 176.744 176.094 0.066 0.000 1.087 38 V CA -0.616 61.722 62.300 0.063 0.000 0.982 38 V CB 2.111 33.972 31.823 0.062 0.000 1.039 38 V HN 1.150 nan 8.190 nan 0.000 0.437 39 G N 2.290 111.136 108.800 0.078 0.000 2.701 39 G HA2 0.791 4.751 3.960 0.000 0.000 0.300 39 G HA3 0.791 4.751 3.960 0.000 0.000 0.300 39 G C -1.492 173.464 174.900 0.093 0.000 1.410 39 G CA -0.520 44.630 45.100 0.083 0.000 1.014 39 G HN 1.108 nan 8.290 nan 0.000 0.509 40 L N -0.187 121.093 121.223 0.096 0.000 2.671 40 L HA 1.005 5.345 4.340 0.000 0.000 0.259 40 L C -1.147 175.790 176.870 0.113 0.000 1.021 40 L CA -1.493 53.412 54.840 0.108 0.000 0.871 40 L CB 2.540 44.660 42.059 0.101 0.000 1.472 40 L HN 0.855 nan 8.230 nan 0.000 0.410 41 R N 0.377 120.955 120.500 0.131 0.000 2.643 41 R HA 0.735 5.075 4.340 0.000 0.000 0.269 41 R C -0.997 175.386 176.300 0.139 0.000 1.037 41 R CA -0.084 56.097 56.100 0.135 0.000 0.894 41 R CB 1.791 32.172 30.300 0.134 0.000 1.238 41 R HN 0.950 nan 8.270 nan 0.000 0.459 42 S N 0.905 116.684 115.700 0.132 0.000 2.397 42 S HA 0.306 4.776 4.470 0.000 0.000 0.261 42 S C 0.248 174.924 174.600 0.126 0.000 1.151 42 S CA -0.767 57.502 58.200 0.115 0.000 1.022 42 S CB 0.433 63.698 63.200 0.107 0.000 1.187 42 S HN 0.724 nan 8.310 nan 0.000 0.473 43 N N 0.768 119.539 118.700 0.118 0.000 2.282 43 N HA 0.098 4.838 4.740 0.000 0.000 0.185 43 N C 1.213 176.813 175.510 0.150 0.000 1.099 43 N CA 1.180 54.297 53.050 0.112 0.000 0.878 43 N CB 0.241 38.779 38.487 0.087 0.000 0.993 43 N HN 0.846 nan 8.380 nan 0.000 0.481 44 T N -2.841 111.808 114.554 0.158 0.000 3.000 44 T HA 0.188 4.538 4.350 0.000 0.000 0.248 44 T C 0.317 174.887 174.700 -0.216 0.000 1.034 44 T CA 0.377 62.509 62.100 0.054 0.000 1.060 44 T CB 0.313 69.281 68.868 0.166 0.000 0.983 44 T HN 0.026 nan 8.240 nan 0.000 0.482 45 H N 0.374 119.453 119.070 0.016 0.000 2.977 45 H HA 0.828 5.384 4.556 0.000 0.000 0.350 45 H C -1.019 174.351 175.328 0.069 0.000 1.238 45 H CA -0.766 55.289 56.048 0.011 0.000 1.124 45 H CB 1.737 31.490 29.762 -0.015 0.000 1.866 45 H HN 0.400 nan 8.280 nan 0.000 0.550 46 A N 1.089 124.034 122.820 0.209 0.000 2.393 46 A HA 0.708 5.028 4.320 0.000 0.000 0.306 46 A C -1.304 176.357 177.584 0.128 0.000 1.050 46 A CA -0.601 51.534 52.037 0.163 0.000 0.724 46 A CB 1.115 20.219 19.000 0.175 0.000 1.248 46 A HN 0.376 nan 8.150 nan 0.000 0.424 47 V N 2.644 122.614 119.914 0.094 0.000 2.735 47 V HA 0.556 4.676 4.120 0.000 0.000 0.310 47 V C -0.630 175.492 176.094 0.046 0.000 1.061 47 V CA -0.436 61.890 62.300 0.045 0.000 0.913 47 V CB 1.877 33.708 31.823 0.013 0.000 1.005 47 V HN 0.806 nan 8.190 nan 0.000 0.428 48 L N 4.055 125.288 121.223 0.017 0.000 2.362 48 L HA 0.773 5.113 4.340 0.000 0.000 0.275 48 L C -1.129 175.739 176.870 -0.003 0.000 0.998 48 L CA -0.750 54.110 54.840 0.032 0.000 0.820 48 L CB 2.188 44.286 42.059 0.066 0.000 1.270 48 L HN 0.369 nan 8.230 nan 0.000 0.415 49 V N 2.040 121.960 119.914 0.010 0.000 2.577 49 V HA 0.848 4.968 4.120 0.000 0.000 0.303 49 V C -0.370 175.734 176.094 0.016 0.000 1.042 49 V CA -0.513 61.783 62.300 -0.006 0.000 0.872 49 V CB 1.674 33.486 31.823 -0.018 0.000 0.998 49 V HN 0.835 nan 8.190 nan 0.000 0.423 50 A N 4.082 126.913 122.820 0.018 0.000 2.475 50 A HA 0.891 5.211 4.320 0.000 0.000 0.301 50 A C -1.409 176.196 177.584 0.034 0.000 1.059 50 A CA -0.662 51.396 52.037 0.034 0.000 0.710 50 A CB 1.762 20.790 19.000 0.046 0.000 1.288 50 A HN 0.900 nan 8.150 nan 0.000 0.408 51 L N 1.720 122.970 121.223 0.044 0.000 2.260 51 L HA 0.436 4.777 4.340 0.000 0.000 0.289 51 L C 0.003 176.925 176.870 0.086 0.000 1.057 51 L CA 0.133 55.005 54.840 0.055 0.000 0.811 51 L CB 0.358 42.448 42.059 0.052 0.000 1.184 51 L HN 0.638 nan 8.230 nan 0.000 0.429 52 K N 5.128 125.599 120.400 0.117 0.000 2.174 52 K HA 0.418 4.738 4.320 0.000 0.000 0.275 52 K C -0.447 176.333 176.600 0.300 0.000 1.015 52 K CA -0.596 55.807 56.287 0.193 0.000 0.933 52 K CB 1.320 33.950 32.500 0.217 0.000 1.025 52 K HN 0.555 nan 8.250 nan 0.000 0.463 53 R N 2.132 122.745 120.500 0.190 0.000 2.711 53 R HA 0.204 4.544 4.340 0.000 0.000 0.284 53 R C -0.774 175.432 176.300 -0.157 0.000 0.968 53 R CA -0.657 55.482 56.100 0.064 0.000 0.924 53 R CB 0.901 31.218 30.300 0.029 0.000 1.162 53 R HN 0.836 nan 8.270 nan 0.000 0.465 54 N N 2.209 120.658 118.700 -0.419 0.000 2.545 54 N HA 0.367 5.108 4.740 0.000 0.000 0.289 54 N C -0.440 174.902 175.510 -0.281 0.000 1.279 54 N CA -0.556 52.153 53.050 -0.568 0.000 0.824 54 N CB 1.592 39.345 38.487 -1.223 0.000 1.395 54 N HN 0.500 nan 8.380 nan 0.000 0.526 55 A N 0.066 122.758 122.820 -0.214 0.000 1.896 55 A HA 0.208 4.528 4.320 0.000 0.000 0.213 55 A C 0.171 177.693 177.584 -0.103 0.000 1.306 55 A CA 1.102 53.067 52.037 -0.120 0.000 0.626 55 A CB -0.667 18.284 19.000 -0.083 0.000 0.994 55 A HN 0.727 nan 8.150 nan 0.000 0.475 56 D N -2.311 118.031 120.400 -0.097 0.000 2.570 56 D HA 0.498 5.138 4.640 0.000 0.000 0.266 56 D C 0.342 176.597 176.300 -0.076 0.000 1.182 56 D CA -0.265 53.696 54.000 -0.064 0.000 1.088 56 D CB 0.450 41.226 40.800 -0.040 0.000 1.186 56 D HN 0.122 nan 8.370 nan 0.000 0.618 57 E N -0.910 119.271 120.200 -0.033 0.000 2.526 57 E HA 0.225 4.575 4.350 0.000 0.000 0.208 57 E C 0.659 177.266 176.600 0.011 0.000 0.997 57 E CA 0.172 56.571 56.400 -0.003 0.000 0.961 57 E CB 0.332 30.044 29.700 0.020 0.000 1.030 57 E HN 0.133 nan 8.360 nan 0.000 0.483 58 L N -0.072 121.148 121.223 -0.006 0.000 2.585 58 L HA 0.239 4.579 4.340 0.000 0.000 0.226 58 L C 1.028 177.896 176.870 -0.003 0.000 1.113 58 L CA 0.146 54.988 54.840 0.003 0.000 0.876 58 L CB -0.086 41.973 42.059 -0.001 0.000 1.072 58 L HN -0.007 nan 8.230 nan 0.000 0.468 59 S N -1.541 114.142 115.700 -0.029 0.000 2.719 59 S HA 0.676 5.146 4.470 0.000 0.000 0.285 59 S C 0.431 175.013 174.600 -0.031 0.000 1.137 59 S CA -0.086 58.089 58.200 -0.042 0.000 1.012 59 S CB 1.402 64.552 63.200 -0.084 0.000 1.134 59 S HN 0.202 nan 8.310 nan 0.000 0.544 64 Q N 4.388 124.245 119.800 0.095 0.000 2.263 64 Q HA 0.135 4.475 4.340 0.000 0.000 0.289 64 Q C -0.090 175.967 176.000 0.094 0.000 1.061 64 Q CA -0.118 55.729 55.803 0.073 0.000 0.927 64 Q CB 0.606 29.369 28.738 0.041 0.000 1.154 64 Q HN 0.547 nan 8.270 nan 0.000 0.378 65 K N 3.455 123.902 120.400 0.078 0.000 2.436 65 K HA 0.037 4.357 4.320 0.000 0.000 0.275 65 K C -0.246 176.395 176.600 0.068 0.000 0.999 65 K CA -0.136 56.195 56.287 0.073 0.000 0.980 65 K CB 0.855 33.391 32.500 0.061 0.000 0.919 65 K HN 0.484 nan 8.250 nan 0.000 0.484 66 K N 2.157 122.598 120.400 0.068 0.000 2.412 66 K HA 0.255 4.575 4.320 0.000 0.000 0.202 66 K C 0.240 176.882 176.600 0.070 0.000 1.102 66 K CA 0.080 56.407 56.287 0.067 0.000 1.027 66 K CB 0.508 33.048 32.500 0.068 0.000 0.931 66 K HN 0.616 nan 8.250 nan 0.000 0.557 67 I N 2.086 122.701 120.570 0.075 0.000 2.441 67 I HA 0.392 4.562 4.170 0.000 0.000 0.295 67 I C -0.448 175.737 176.117 0.112 0.000 0.994 67 I CA -0.865 60.498 61.300 0.106 0.000 1.144 67 I CB 1.645 39.710 38.000 0.107 0.000 1.314 67 I HN -0.204 nan 8.210 nan 0.000 0.445 68 I N 5.513 126.150 120.570 0.112 0.000 2.582 68 I HA 0.341 4.511 4.170 0.000 0.000 0.292 68 I C -0.347 175.754 176.117 -0.028 0.000 1.066 68 I CA -0.822 60.509 61.300 0.052 0.000 1.053 68 I CB 2.242 40.239 38.000 -0.005 0.000 1.241 68 I HN 0.498 nan 8.210 nan 0.000 0.421 69 K N 4.270 124.648 120.400 -0.035 0.000 2.201 69 K HA 0.366 4.686 4.320 0.000 0.000 0.278 69 K C -0.108 176.315 176.600 -0.295 0.000 1.027 69 K CA -0.430 55.680 56.287 -0.295 0.000 0.909 69 K CB 1.385 33.896 32.500 0.018 0.000 1.062 69 K HN 0.815 nan 8.250 nan 0.000 0.465 70 C N 2.680 121.714 119.300 -0.442 0.000 2.935 70 C HA 0.299 4.759 4.460 0.000 0.000 0.308 70 C C 0.232 175.073 174.990 -0.249 0.000 1.263 70 C CA -0.171 58.667 59.018 -0.301 0.000 1.738 70 C CB -0.367 27.179 27.740 -0.323 0.000 2.237 70 C HN 0.912 nan 8.230 nan 0.000 0.600 71 D N -1.295 118.930 120.400 -0.291 0.000 2.769 71 D HA 0.089 4.729 4.640 0.000 0.000 0.309 71 D C -0.020 176.215 176.300 -0.108 0.000 1.315 71 D CA -0.297 53.608 54.000 -0.159 0.000 0.780 71 D CB 0.607 41.310 40.800 -0.162 0.000 1.312 71 D HN -0.217 nan 8.370 nan 0.000 0.437 72 E N -0.533 119.699 120.200 0.054 0.000 2.268 72 E HA -0.136 4.214 4.350 0.000 0.000 0.195 72 E C 0.989 177.703 176.600 0.189 0.000 0.995 72 E CA 1.170 57.645 56.400 0.124 0.000 0.836 72 E CB -0.318 29.463 29.700 0.135 0.000 0.763 72 E HN 0.579 nan 8.360 nan 0.000 0.491 73 H N -2.713 116.384 119.070 0.045 0.000 2.784 73 H HA 0.509 5.065 4.556 0.000 0.000 0.273 73 H C 0.523 175.881 175.328 0.051 0.000 1.112 73 H CA -0.339 55.764 56.048 0.092 0.000 1.162 73 H CB 0.454 30.270 29.762 0.089 0.000 1.586 73 H HN -0.113 nan 8.280 nan 0.000 0.548 74 M N 0.891 120.191 119.600 -0.500 0.000 2.470 74 M HA 0.582 5.062 4.480 0.000 0.000 0.285 74 M C -1.534 174.243 176.300 -0.872 0.000 1.213 74 M CA -0.500 54.474 55.300 -0.543 0.000 0.901 74 M CB 2.519 34.735 32.600 -0.641 0.000 1.718 74 M HN 0.455 nan 8.290 nan 0.000 0.469 75 G N 3.020 111.322 108.800 -0.829 0.000 2.559 75 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 75 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 75 G C -2.243 172.484 174.900 -0.290 0.000 1.424 75 G CA -0.783 43.648 45.100 -1.115 0.000 0.786 75 G HN 1.013 nan 8.290 nan 0.000 0.485 76 L N -1.814 119.345 121.223 -0.106 0.000 2.502 76 L HA 0.991 5.331 4.340 0.000 0.000 0.253 76 L C -0.657 176.268 176.870 0.092 0.000 1.070 76 L CA -0.917 53.937 54.840 0.023 0.000 0.871 76 L CB 1.822 43.854 42.059 -0.045 0.000 1.487 76 L HN 1.008 nan 8.230 nan 0.000 0.408 77 S N 1.041 116.791 115.700 0.083 0.000 2.548 77 S HA 0.805 5.275 4.470 0.000 0.000 0.286 77 S C -0.747 173.897 174.600 0.074 0.000 1.098 77 S CA -0.732 57.518 58.200 0.084 0.000 0.930 77 S CB 1.863 65.114 63.200 0.086 0.000 1.070 77 S HN 0.900 nan 8.310 nan 0.000 0.480 78 L N -0.379 120.886 121.223 0.071 0.000 2.313 78 L HA 1.087 5.427 4.340 0.000 0.000 0.268 78 L C -0.453 176.463 176.870 0.076 0.000 1.010 78 L CA -1.142 53.744 54.840 0.077 0.000 0.814 78 L CB 1.379 43.479 42.059 0.068 0.000 1.304 78 L HN 1.035 nan 8.230 nan 0.000 0.441 79 A N 0.436 123.306 122.820 0.082 0.000 2.497 79 A HA 0.861 5.181 4.320 0.000 0.000 0.280 79 A C -0.014 177.616 177.584 0.076 0.000 1.065 79 A CA 0.282 52.362 52.037 0.073 0.000 0.781 79 A CB 0.374 19.414 19.000 0.068 0.000 1.289 79 A HN 1.948 nan 8.150 nan 0.000 0.415 80 G N 0.446 109.287 108.800 0.068 0.000 2.255 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.216 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.216 80 G C -0.726 174.215 174.900 0.068 0.000 1.307 80 G CA -0.556 44.586 45.100 0.070 0.000 1.162 80 G HN 1.169 nan 8.290 nan 0.000 0.494 81 L N 1.887 123.157 121.223 0.077 0.000 2.638 81 L HA 0.342 4.683 4.340 0.000 0.000 0.273 81 L C 2.225 179.139 176.870 0.074 0.000 1.147 81 L CA 0.369 55.252 54.840 0.071 0.000 0.941 81 L CB 0.638 42.745 42.059 0.080 0.000 1.251 81 L HN 0.955 nan 8.230 nan 0.000 0.479 82 A N 6.244 129.099 122.820 0.057 0.000 1.892 82 A HA -0.124 4.196 4.320 0.000 0.000 0.218 82 A C -0.244 177.373 177.584 0.056 0.000 1.188 82 A CA 1.508 53.577 52.037 0.053 0.000 0.631 82 A CB -1.314 17.711 19.000 0.042 0.000 0.822 82 A HN 0.628 nan 8.150 nan 0.000 0.447 83 P HA -0.143 nan 4.420 nan 0.000 0.214 83 P C 0.541 177.890 177.300 0.081 0.000 1.163 83 P CA 1.564 64.698 63.100 0.055 0.000 0.889 83 P CB -0.159 31.568 31.700 0.045 0.000 0.790 84 D N -0.809 119.660 120.400 0.115 0.000 2.158 84 D HA -0.162 4.478 4.640 0.000 0.000 0.197 84 D C 1.950 178.329 176.300 0.133 0.000 0.995 84 D CA 1.631 55.749 54.000 0.197 0.000 0.846 84 D CB -0.888 40.080 40.800 0.280 0.000 0.941 84 D HN 0.090 nan 8.370 nan 0.000 0.456 85 A N 0.524 123.397 122.820 0.088 0.000 1.972 85 A HA -0.181 4.139 4.320 0.000 0.000 0.219 85 A C 2.160 179.752 177.584 0.014 0.000 1.169 85 A CA 1.544 53.604 52.037 0.039 0.000 0.635 85 A CB -0.445 18.584 19.000 0.047 0.000 0.810 85 A HN 0.164 nan 8.150 nan 0.000 0.446 86 R N -0.394 120.126 120.500 0.034 0.000 2.066 86 R HA -0.068 4.272 4.340 0.000 0.000 0.232 86 R C 1.914 178.230 176.300 0.027 0.000 1.131 86 R CA 1.689 57.804 56.100 0.025 0.000 0.955 86 R CB -0.442 29.878 30.300 0.033 0.000 0.851 86 R HN 0.259 nan 8.270 nan 0.000 0.432 87 V N 1.673 121.620 119.914 0.054 0.000 2.233 87 V HA -0.287 3.833 4.120 0.000 0.000 0.247 87 V C 2.457 178.570 176.094 0.031 0.000 1.050 87 V CA 1.988 64.332 62.300 0.072 0.000 1.010 87 V CB -0.476 31.441 31.823 0.155 0.000 0.637 87 V HN 0.352 nan 8.190 nan 0.000 0.444 88 L N 0.769 121.963 121.223 -0.049 0.000 2.046 88 L HA -0.179 4.161 4.340 0.000 0.000 0.208 88 L C 2.731 179.550 176.870 -0.086 0.000 1.077 88 L CA 1.979 56.721 54.840 -0.163 0.000 0.747 88 L CB -0.809 41.026 42.059 -0.374 0.000 0.896 88 L HN 0.584 nan 8.230 nan 0.000 0.432 89 S N -0.976 114.674 115.700 -0.082 0.000 2.402 89 S HA -0.188 4.282 4.470 0.000 0.000 0.229 89 S C 1.775 176.335 174.600 -0.067 0.000 1.021 89 S CA 1.162 59.307 58.200 -0.091 0.000 0.974 89 S CB -0.539 62.615 63.200 -0.077 0.000 0.800 89 S HN 0.432 nan 8.310 nan 0.000 0.484 90 N N 0.214 118.901 118.700 -0.021 0.000 2.188 90 N HA -0.115 4.625 4.740 0.000 0.000 0.184 90 N C 1.624 177.132 175.510 -0.004 0.000 1.018 90 N CA 1.419 54.463 53.050 -0.010 0.000 0.858 90 N CB -0.282 38.217 38.487 0.019 0.000 0.989 90 N HN 0.671 nan 8.380 nan 0.000 0.426 91 Y N 1.083 121.331 120.300 -0.087 0.000 2.242 91 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 91 Y C 2.183 178.021 175.900 -0.103 0.000 1.137 91 Y CA 0.874 58.920 58.100 -0.091 0.000 1.181 91 Y CB -0.192 38.198 38.460 -0.116 0.000 0.989 91 Y HN -0.015 nan 8.280 nan 0.000 0.527 92 L N 0.825 121.915 121.223 -0.221 0.000 2.217 92 L HA -0.059 4.281 4.340 0.000 0.000 0.211 92 L C 2.243 178.957 176.870 -0.259 0.000 1.107 92 L CA 1.442 56.104 54.840 -0.296 0.000 0.783 92 L CB -0.629 41.310 42.059 -0.200 0.000 0.919 92 L HN 0.130 nan 8.230 nan 0.000 0.442 93 R N -1.234 119.152 120.500 -0.190 0.000 2.092 93 R HA -0.120 4.220 4.340 0.000 0.000 0.231 93 R C 2.183 178.407 176.300 -0.127 0.000 1.119 93 R CA 1.499 57.513 56.100 -0.142 0.000 0.970 93 R CB -0.221 30.021 30.300 -0.097 0.000 0.864 93 R HN 0.520 nan 8.270 nan 0.000 0.440 94 Q N 0.012 119.718 119.800 -0.157 0.000 2.050 94 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 94 Q C 2.138 178.062 176.000 -0.126 0.000 0.980 94 Q CA 1.004 56.734 55.803 -0.121 0.000 0.840 94 Q CB 0.021 28.681 28.738 -0.130 0.000 0.898 94 Q HN 0.249 nan 8.270 nan 0.000 0.424 95 Q N 0.057 119.681 119.800 -0.293 0.000 2.124 95 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 95 Q C 2.221 178.196 176.000 -0.042 0.000 0.977 95 Q CA 1.057 56.728 55.803 -0.219 0.000 0.850 95 Q CB -0.619 27.877 28.738 -0.404 0.000 0.901 95 Q HN 0.433 nan 8.270 nan 0.000 0.429 96 C N 0.770 120.026 119.300 -0.073 0.000 2.446 96 C HA -0.077 4.383 4.460 0.000 0.000 0.277 96 C C 2.554 177.571 174.990 0.046 0.000 1.275 96 C CA 0.523 59.541 59.018 0.002 0.000 1.727 96 C CB -1.211 26.504 27.740 -0.041 0.000 2.010 96 C HN 0.610 nan 8.230 nan 0.000 0.486 97 N N -0.888 117.827 118.700 0.024 0.000 2.120 97 N HA -0.198 4.542 4.740 0.000 0.000 0.188 97 N C 1.780 177.330 175.510 0.067 0.000 1.024 97 N CA 1.411 54.482 53.050 0.035 0.000 0.852 97 N CB -0.248 38.251 38.487 0.019 0.000 1.003 97 N HN 0.670 nan 8.380 nan 0.000 0.424 98 Y N 1.328 121.616 120.300 -0.019 0.000 2.181 98 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 98 Y C 2.846 178.789 175.900 0.071 0.000 1.146 98 Y CA 1.753 59.858 58.100 0.009 0.000 1.164 98 Y CB -0.682 37.780 38.460 0.002 0.000 0.982 98 Y HN -0.035 nan 8.280 nan 0.000 0.515 99 S N -1.003 114.816 115.700 0.198 0.000 2.400 99 S HA -0.195 4.275 4.470 0.000 0.000 0.232 99 S C 2.144 176.796 174.600 0.088 0.000 1.025 99 S CA 1.738 60.047 58.200 0.182 0.000 0.993 99 S CB -0.528 62.757 63.200 0.143 0.000 0.808 99 S HN 0.590 nan 8.310 nan 0.000 0.478 100 S N 1.296 117.012 115.700 0.026 0.000 2.348 100 S HA 0.147 4.617 4.470 0.000 0.000 0.219 100 S C 1.809 176.370 174.600 -0.065 0.000 1.033 100 S CA 1.047 59.244 58.200 -0.005 0.000 0.974 100 S CB -0.503 62.698 63.200 0.002 0.000 0.868 100 S HN 0.443 nan 8.310 nan 0.000 0.459 101 L N 1.190 122.347 121.223 -0.109 0.000 1.989 101 L HA -0.121 4.219 4.340 0.000 0.000 0.211 101 L C 2.350 179.063 176.870 -0.262 0.000 1.071 101 L CA 1.138 55.883 54.840 -0.159 0.000 0.749 101 L CB -0.700 41.270 42.059 -0.149 0.000 0.890 101 L HN 0.201 nan 8.230 nan 0.000 0.431 102 V N -1.535 118.112 119.914 -0.446 0.000 2.407 102 V HA -0.172 3.948 4.120 0.000 0.000 0.245 102 V C 1.640 177.309 176.094 -0.709 0.000 1.041 102 V CA 1.623 63.518 62.300 -0.674 0.000 1.040 102 V CB -0.304 30.855 31.823 -1.106 0.000 0.671 102 V HN 0.273 nan 8.190 nan 0.000 0.455 103 F N -0.816 119.019 119.950 -0.191 0.000 2.682 103 F HA 0.348 4.875 4.527 0.000 0.000 0.308 103 F C 1.154 176.904 175.800 -0.085 0.000 1.093 103 F CA 0.108 58.042 58.000 -0.110 0.000 1.244 103 F CB -0.408 38.544 39.000 -0.081 0.000 1.052 103 F HN 0.162 nan 8.300 nan 0.000 0.573 104 N N 1.787 120.511 118.700 0.039 0.000 2.725 104 N HA -0.255 4.485 4.740 0.000 0.000 0.251 104 N C -0.072 175.457 175.510 0.032 0.000 1.031 104 N CA 0.056 53.114 53.050 0.012 0.000 0.720 104 N CB -0.349 38.136 38.487 -0.003 0.000 0.930 104 N HN 0.378 nan 8.380 nan 0.000 0.543 105 R N 1.104 121.633 120.500 0.048 0.000 2.621 105 R HA 0.295 4.635 4.340 0.000 0.000 0.284 105 R C -1.012 175.273 176.300 -0.024 0.000 0.998 105 R CA -0.729 55.378 56.100 0.011 0.000 0.895 105 R CB 1.048 31.366 30.300 0.030 0.000 1.195 105 R HN 0.071 nan 8.270 nan 0.000 0.450 106 K N 3.240 123.578 120.400 -0.103 0.000 2.322 106 K HA 0.095 4.415 4.320 0.000 0.000 0.283 106 K C -0.260 176.292 176.600 -0.080 0.000 1.042 106 K CA -0.481 55.684 56.287 -0.204 0.000 0.958 106 K CB 0.716 32.886 32.500 -0.550 0.000 0.984 106 K HN 0.311 nan 8.250 nan 0.000 0.473 107 L N 3.608 124.877 121.223 0.077 0.000 2.534 107 L HA 0.042 4.382 4.340 0.000 0.000 0.271 107 L C -0.162 176.777 176.870 0.114 0.000 1.178 107 L CA 0.554 55.447 54.840 0.088 0.000 0.907 107 L CB -0.059 42.051 42.059 0.085 0.000 1.164 107 L HN 0.722 nan 8.230 nan 0.000 0.482 108 A N 4.793 127.616 122.820 0.005 0.000 2.498 108 A HA 0.258 4.578 4.320 0.000 0.000 0.239 108 A C 1.308 178.842 177.584 -0.083 0.000 1.068 108 A CA 0.070 52.080 52.037 -0.046 0.000 0.766 108 A CB 0.304 19.249 19.000 -0.092 0.000 1.003 108 A HN 0.787 nan 8.150 nan 0.000 0.497 109 V N 2.016 121.841 119.914 -0.148 0.000 2.407 109 V HA -0.246 3.874 4.120 0.000 0.000 0.248 109 V C 2.444 178.386 176.094 -0.253 0.000 1.055 109 V CA 2.528 64.715 62.300 -0.187 0.000 1.049 109 V CB -1.050 30.658 31.823 -0.192 0.000 0.662 109 V HN 1.116 nan 8.190 nan 0.000 0.455 110 E N 0.591 120.589 120.200 -0.337 0.000 2.118 110 E HA -0.292 4.058 4.350 0.000 0.000 0.195 110 E C 2.277 178.650 176.600 -0.378 0.000 0.992 110 E CA 1.700 57.888 56.400 -0.353 0.000 0.804 110 E CB -0.136 29.400 29.700 -0.273 0.000 0.741 110 E HN 0.510 nan 8.360 nan 0.000 0.458 111 R N 0.157 120.561 120.500 -0.159 0.000 2.062 111 R HA 0.014 4.354 4.340 0.000 0.000 0.229 111 R C 2.220 178.491 176.300 -0.048 0.000 1.128 111 R CA 1.493 57.587 56.100 -0.011 0.000 0.960 111 R CB -0.598 29.706 30.300 0.006 0.000 0.855 111 R HN 0.228 nan 8.270 nan 0.000 0.432 112 A N 0.053 122.818 122.820 -0.092 0.000 1.917 112 A HA -0.125 4.195 4.320 0.000 0.000 0.219 112 A C 2.365 179.894 177.584 -0.091 0.000 1.182 112 A CA 1.922 53.903 52.037 -0.093 0.000 0.633 112 A CB -1.548 17.378 19.000 -0.124 0.000 0.819 112 A HN 0.584 nan 8.150 nan 0.000 0.448 113 G N -1.314 107.393 108.800 -0.155 0.000 2.421 113 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 113 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 113 G C 1.466 176.323 174.900 -0.071 0.000 1.171 113 G CA 1.117 46.131 45.100 -0.143 0.000 0.775 113 G HN 0.668 nan 8.290 nan 0.000 0.543 114 H N 0.464 119.535 119.070 0.001 0.000 2.387 114 H HA 0.024 4.581 4.556 0.000 0.000 0.299 114 H C 2.736 178.082 175.328 0.030 0.000 1.099 114 H CA 1.011 57.067 56.048 0.013 0.000 1.315 114 H CB -0.402 29.357 29.762 -0.005 0.000 1.380 114 H HN 0.278 nan 8.280 nan 0.000 0.513 115 L N 0.059 121.373 121.223 0.151 0.000 2.017 115 L HA -0.167 4.173 4.340 0.000 0.000 0.208 115 L C 2.720 179.676 176.870 0.143 0.000 1.073 115 L CA 0.788 55.723 54.840 0.157 0.000 0.745 115 L CB -0.529 41.624 42.059 0.156 0.000 0.894 115 L HN 0.145 nan 8.230 nan 0.000 0.432 116 L N -0.705 120.563 121.223 0.075 0.000 2.012 116 L HA -0.323 4.017 4.340 0.000 0.000 0.210 116 L C 2.993 179.897 176.870 0.057 0.000 1.073 116 L CA 1.511 56.312 54.840 -0.064 0.000 0.748 116 L CB -0.741 41.147 42.059 -0.286 0.000 0.891 116 L HN 0.537 nan 8.230 nan 0.000 0.431 117 C N 0.751 120.148 119.300 0.162 0.000 2.393 117 C HA -0.243 4.217 4.460 0.000 0.000 0.276 117 C C 2.466 177.530 174.990 0.124 0.000 1.215 117 C CA 1.673 60.810 59.018 0.199 0.000 1.743 117 C CB -0.831 27.008 27.740 0.165 0.000 2.044 117 C HN 0.556 nan 8.230 nan 0.000 0.464 118 D N 0.077 120.528 120.400 0.086 0.000 2.178 118 D HA -0.125 4.515 4.640 0.000 0.000 0.201 118 D C 2.212 178.517 176.300 0.009 0.000 0.980 118 D CA 1.225 55.253 54.000 0.047 0.000 0.842 118 D CB -0.535 40.291 40.800 0.043 0.000 0.948 118 D HN 0.690 nan 8.370 nan 0.000 0.472 119 K N 0.575 120.946 120.400 -0.048 0.000 2.062 119 K HA -0.022 4.298 4.320 0.000 0.000 0.205 119 K C 1.994 178.592 176.600 -0.004 0.000 1.051 119 K CA 0.982 57.176 56.287 -0.154 0.000 0.941 119 K CB 0.071 32.278 32.500 -0.489 0.000 0.719 119 K HN 0.007 nan 8.250 nan 0.000 0.440 120 A N 1.263 124.121 122.820 0.063 0.000 1.873 120 A HA -0.203 4.117 4.320 0.000 0.000 0.215 120 A C 2.123 179.813 177.584 0.178 0.000 1.186 120 A CA 1.358 53.534 52.037 0.232 0.000 0.616 120 A CB -0.724 18.473 19.000 0.329 0.000 0.823 120 A HN 0.415 nan 8.150 nan 0.000 0.442 121 Q N 0.371 120.232 119.800 0.103 0.000 2.197 121 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 121 Q C 1.770 177.794 176.000 0.039 0.000 0.984 121 Q CA 2.114 57.952 55.803 0.057 0.000 0.869 121 Q CB -0.245 28.519 28.738 0.043 0.000 0.906 121 Q HN 0.737 nan 8.270 nan 0.000 0.426 122 K N -0.014 120.411 120.400 0.042 0.000 2.280 122 K HA -0.089 4.231 4.320 0.000 0.000 0.202 122 K C 0.995 177.601 176.600 0.009 0.000 1.047 122 K CA 1.219 57.517 56.287 0.020 0.000 0.942 122 K CB -0.090 32.416 32.500 0.010 0.000 0.739 122 K HN 0.363 nan 8.250 nan 0.000 0.457 123 N N 0.370 119.086 118.700 0.027 0.000 2.327 123 N HA -0.008 4.732 4.740 0.000 0.000 0.231 123 N C 0.244 175.734 175.510 -0.034 0.000 1.130 123 N CA 0.278 53.312 53.050 -0.026 0.000 0.845 123 N CB 0.702 39.141 38.487 -0.081 0.000 1.073 123 N HN 0.165 nan 8.380 nan 0.000 0.496 124 T N -3.984 110.554 114.554 -0.027 0.000 3.130 124 T HA 0.087 4.437 4.350 0.000 0.000 0.288 124 T C 0.963 175.613 174.700 -0.084 0.000 0.936 124 T CA -0.253 61.813 62.100 -0.057 0.000 0.897 124 T CB 0.454 69.293 68.868 -0.048 0.000 1.178 124 T HN 0.029 nan 8.240 nan 0.000 0.543 125 Q N 0.386 120.154 119.800 -0.054 0.000 2.126 125 Q HA 0.410 4.750 4.340 0.000 0.000 0.233 125 Q C -0.661 175.325 176.000 -0.023 0.000 0.788 125 Q CA -0.097 55.671 55.803 -0.057 0.000 0.968 125 Q CB 1.156 29.874 28.738 -0.033 0.000 1.163 125 Q HN 0.375 nan 8.270 nan 0.000 0.471 126 S N 0.692 116.388 115.700 -0.007 0.000 2.478 126 S HA 0.267 4.737 4.470 0.000 0.000 0.312 126 S C -1.107 173.531 174.600 0.064 0.000 1.094 126 S CA -0.587 57.630 58.200 0.027 0.000 1.081 126 S CB 0.770 63.976 63.200 0.011 0.000 1.007 126 S HN 0.295 nan 8.310 nan 0.000 0.475 127 Y N 2.642 122.915 120.300 -0.045 0.000 2.788 127 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 127 Y C 1.395 177.271 175.900 -0.041 0.000 1.258 127 Y CA 1.707 59.781 58.100 -0.043 0.000 1.503 127 Y CB -0.086 38.354 38.460 -0.033 0.000 1.325 127 Y HN 0.963 nan 8.280 nan 0.000 0.614 128 G N 2.601 111.058 108.800 -0.571 0.000 2.383 128 G HA2 -0.236 3.724 3.960 0.000 0.000 0.229 128 G HA3 -0.236 3.724 3.960 0.000 0.000 0.229 128 G C 0.579 175.320 174.900 -0.266 0.000 1.089 128 G CA 0.070 44.846 45.100 -0.540 0.000 0.640 128 G HN 1.327 nan 8.290 nan 0.000 0.510 129 G N 0.301 108.997 108.800 -0.172 0.000 2.537 129 G HA2 0.669 4.629 3.960 0.000 0.000 0.273 129 G HA3 0.669 4.629 3.960 0.000 0.000 0.273 129 G C 0.084 174.902 174.900 -0.137 0.000 1.189 129 G CA 0.235 45.247 45.100 -0.147 0.000 0.881 129 G HN 1.131 nan 8.290 nan 0.000 0.535 130 R N 0.678 121.080 120.500 -0.164 0.000 2.807 130 R HA 0.632 4.972 4.340 0.000 0.000 0.276 130 R C -2.999 173.192 176.300 -0.182 0.000 0.979 130 R CA -1.696 54.321 56.100 -0.139 0.000 0.928 130 R CB 1.654 31.881 30.300 -0.123 0.000 1.191 130 R HN 0.236 nan 8.270 nan 0.000 0.471 131 P HA 0.061 nan 4.420 nan 0.000 0.273 131 P C -1.166 176.079 177.300 -0.093 0.000 1.250 131 P CA -0.253 62.811 63.100 -0.060 0.000 0.793 131 P CB 0.230 31.931 31.700 0.002 0.000 1.011 132 Y N -0.685 119.642 120.300 0.045 0.000 2.309 132 Y HA 0.409 4.959 4.550 0.000 0.000 0.327 132 Y C 1.752 177.692 175.900 0.066 0.000 1.172 132 Y CA 0.363 58.506 58.100 0.071 0.000 1.280 132 Y CB 0.254 38.798 38.460 0.140 0.000 1.234 132 Y HN 0.381 nan 8.280 nan 0.000 0.512 133 G N 2.005 110.920 108.800 0.191 0.000 4.178 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.287 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.287 133 G C -1.268 173.717 174.900 0.143 0.000 1.293 133 G CA -0.110 45.069 45.100 0.133 0.000 1.393 133 G HN 0.479 nan 8.290 nan 0.000 0.623 134 V N -0.312 119.714 119.914 0.187 0.000 3.048 134 V HA 0.855 4.975 4.120 0.000 0.000 0.303 134 V C -0.046 176.166 176.094 0.197 0.000 1.214 134 V CA -0.279 62.125 62.300 0.172 0.000 0.984 134 V CB 2.216 34.146 31.823 0.178 0.000 1.054 134 V HN 0.439 nan 8.190 nan 0.000 0.430 135 G N 4.567 113.458 108.800 0.151 0.000 2.410 135 G HA2 0.747 4.707 3.960 0.000 0.000 0.330 135 G HA3 0.747 4.707 3.960 0.000 0.000 0.330 135 G C -1.500 173.531 174.900 0.219 0.000 1.142 135 G CA -0.655 44.536 45.100 0.152 0.000 0.902 135 G HN 0.794 nan 8.290 nan 0.000 0.491 136 L N 0.825 122.232 121.223 0.306 0.000 2.422 136 L HA 0.501 4.841 4.340 0.000 0.000 0.264 136 L C -0.657 176.312 176.870 0.165 0.000 0.984 136 L CA -0.732 54.236 54.840 0.213 0.000 0.819 136 L CB 2.485 44.640 42.059 0.160 0.000 1.330 136 L HN 0.212 nan 8.230 nan 0.000 0.410 137 L N 4.162 125.448 121.223 0.105 0.000 2.319 137 L HA 0.581 4.921 4.340 0.000 0.000 0.281 137 L C -0.843 176.069 176.870 0.070 0.000 1.005 137 L CA -0.435 54.459 54.840 0.090 0.000 0.828 137 L CB 1.903 44.014 42.059 0.087 0.000 1.227 137 L HN 0.468 nan 8.230 nan 0.000 0.415 138 I N 4.964 125.566 120.570 0.054 0.000 2.404 138 I HA 0.480 4.650 4.170 0.000 0.000 0.293 138 I C -0.070 176.081 176.117 0.057 0.000 0.992 138 I CA -0.428 60.885 61.300 0.022 0.000 1.149 138 I CB 1.842 39.822 38.000 -0.033 0.000 1.315 138 I HN 0.455 nan 8.210 nan 0.000 0.446 139 I N 2.081 122.702 120.570 0.086 0.000 2.689 139 I HA 1.062 5.232 4.170 0.000 0.000 0.299 139 I C -0.236 175.961 176.117 0.135 0.000 1.059 139 I CA -0.464 60.922 61.300 0.142 0.000 1.055 139 I CB 2.288 40.406 38.000 0.198 0.000 1.243 139 I HN 0.641 nan 8.210 nan 0.000 0.425 140 G N 2.807 111.716 108.800 0.182 0.000 2.547 140 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 140 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 140 G C -2.703 172.384 174.900 0.312 0.000 1.471 140 G CA -0.575 44.640 45.100 0.193 0.000 0.798 140 G HN 0.674 nan 8.290 nan 0.000 0.504 141 Y N 1.959 122.378 120.300 0.197 0.000 2.326 141 Y HA 0.538 5.088 4.550 0.000 0.000 0.331 141 Y C -0.406 175.617 175.900 0.205 0.000 0.962 141 Y CA -0.707 57.489 58.100 0.161 0.000 1.167 141 Y CB 1.458 39.963 38.460 0.074 0.000 1.148 141 Y HN 0.866 nan 8.280 nan 0.000 0.463 142 D N 2.159 122.470 120.400 -0.148 0.000 2.808 142 D HA 0.265 4.905 4.640 0.000 0.000 0.249 142 D C 0.367 176.521 176.300 -0.244 0.000 1.151 142 D CA -0.529 53.406 54.000 -0.108 0.000 1.089 142 D CB 0.645 41.447 40.800 0.004 0.000 1.295 142 D HN 0.294 nan 8.370 nan 0.000 0.631 143 K N -0.800 119.518 120.400 -0.136 0.000 2.442 143 K HA 0.002 4.322 4.320 0.000 0.000 0.198 143 K C 0.992 177.530 176.600 -0.103 0.000 1.042 143 K CA 1.121 57.338 56.287 -0.116 0.000 0.958 143 K CB -0.118 32.337 32.500 -0.075 0.000 0.766 143 K HN 0.471 nan 8.250 nan 0.000 0.474 144 S N -1.106 114.558 115.700 -0.060 0.000 2.593 144 S HA 0.329 4.799 4.470 0.000 0.000 0.236 144 S C 0.727 175.254 174.600 -0.122 0.000 0.991 144 S CA -0.055 58.139 58.200 -0.009 0.000 0.963 144 S CB 0.849 64.112 63.200 0.104 0.000 0.865 144 S HN 0.397 nan 8.310 nan 0.000 0.488 145 G N 1.284 109.849 108.800 -0.391 0.000 2.418 145 G HA2 0.284 4.244 3.960 0.000 0.000 0.206 145 G HA3 0.284 4.244 3.960 0.000 0.000 0.206 145 G C -0.260 174.192 174.900 -0.747 0.000 1.202 145 G CA -0.440 44.255 45.100 -0.677 0.000 1.061 145 G HN 1.284 nan 8.290 nan 0.000 0.563 146 A N 0.369 122.990 122.820 -0.331 0.000 2.310 146 A HA 0.811 5.131 4.320 0.000 0.000 0.299 146 A C -0.096 177.202 177.584 -0.478 0.000 1.147 146 A CA -0.077 51.913 52.037 -0.078 0.000 0.818 146 A CB 0.522 19.622 19.000 0.167 0.000 1.096 146 A HN 1.030 nan 8.150 nan 0.000 0.495 147 H N 0.525 119.644 119.070 0.081 0.000 2.980 147 H HA 0.622 5.178 4.556 0.000 0.000 0.367 147 H C -1.749 173.606 175.328 0.044 0.000 1.206 147 H CA -0.613 55.453 56.048 0.030 0.000 1.126 147 H CB 1.866 31.620 29.762 -0.013 0.000 1.838 147 H HN 0.577 nan 8.280 nan 0.000 0.552 148 L N 2.303 123.614 121.223 0.148 0.000 2.470 148 L HA 0.440 4.780 4.340 0.000 0.000 0.268 148 L C -1.973 174.932 176.870 0.059 0.000 0.964 148 L CA -0.521 54.377 54.840 0.097 0.000 0.839 148 L CB 1.515 43.627 42.059 0.087 0.000 1.276 148 L HN 0.337 nan 8.230 nan 0.000 0.403 149 L N 3.628 124.882 121.223 0.050 0.000 2.354 149 L HA 0.622 4.962 4.340 0.000 0.000 0.269 149 L C -0.492 176.414 176.870 0.060 0.000 1.005 149 L CA -0.241 54.618 54.840 0.033 0.000 0.819 149 L CB 2.001 44.064 42.059 0.007 0.000 1.311 149 L HN 0.696 nan 8.230 nan 0.000 0.423 150 E N 2.089 122.326 120.200 0.062 0.000 2.155 150 E HA 0.305 4.655 4.350 0.000 0.000 0.264 150 E C -1.824 174.843 176.600 0.111 0.000 0.886 150 E CA -0.564 55.884 56.400 0.080 0.000 0.752 150 E CB 1.209 30.936 29.700 0.046 0.000 1.133 150 E HN 0.400 nan 8.360 nan 0.000 0.414 151 F N 4.361 124.306 119.950 -0.009 0.000 2.427 151 F HA 0.387 4.914 4.527 0.000 0.000 0.346 151 F C -0.811 174.987 175.800 -0.003 0.000 1.120 151 F CA -0.474 57.517 58.000 -0.016 0.000 1.033 151 F CB 1.152 40.132 39.000 -0.033 0.000 1.126 151 F HN 0.309 nan 8.300 nan 0.000 0.462 152 Q N 7.014 126.290 119.800 -0.874 0.000 2.342 152 Q HA 0.322 4.662 4.340 0.000 0.000 0.267 152 Q C -2.116 173.264 176.000 -1.033 0.000 1.038 152 Q CA -2.275 53.096 55.803 -0.721 0.000 0.832 152 Q CB 1.813 30.360 28.738 -0.317 0.000 1.323 152 Q HN 0.428 nan 8.270 nan 0.000 0.448 153 P HA -0.160 nan 4.420 nan 0.000 0.224 153 P C 0.982 178.201 177.300 -0.135 0.000 1.142 153 P CA 1.310 64.265 63.100 -0.240 0.000 0.778 153 P CB 0.328 32.016 31.700 -0.020 0.000 0.764 154 S N -2.441 113.145 115.700 -0.189 0.000 2.489 154 S HA 0.180 4.650 4.470 0.000 0.000 0.228 154 S C 1.774 176.323 174.600 -0.084 0.000 0.995 154 S CA 0.781 58.919 58.200 -0.103 0.000 0.934 154 S CB -0.932 62.210 63.200 -0.097 0.000 0.771 154 S HN 0.277 nan 8.310 nan 0.000 0.522 155 G N 1.252 109.958 108.800 -0.157 0.000 2.218 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 155 G C -0.242 174.636 174.900 -0.037 0.000 0.994 155 G CA -0.255 44.823 45.100 -0.036 0.000 0.637 155 G HN 0.474 nan 8.290 nan 0.000 0.505 156 N N 1.044 119.681 118.700 -0.105 0.000 2.416 156 N HA 0.384 5.124 4.740 0.000 0.000 0.265 156 N C -0.177 175.302 175.510 -0.052 0.000 1.195 156 N CA 0.464 53.479 53.050 -0.058 0.000 0.943 156 N CB 1.710 40.158 38.487 -0.065 0.000 1.115 156 N HN 0.197 nan 8.380 nan 0.000 0.481 157 V N 2.488 122.419 119.914 0.029 0.000 2.495 157 V HA 0.435 4.555 4.120 0.000 0.000 0.298 157 V C 0.234 176.341 176.094 0.021 0.000 1.031 157 V CA -0.455 61.883 62.300 0.063 0.000 0.871 157 V CB 1.954 33.848 31.823 0.118 0.000 0.988 157 V HN 0.549 nan 8.190 nan 0.000 0.432 158 T N 3.726 118.288 114.554 0.013 0.000 2.893 158 T HA 0.411 4.761 4.350 0.000 0.000 0.293 158 T C -0.682 174.009 174.700 -0.015 0.000 1.027 158 T CA -0.549 61.547 62.100 -0.005 0.000 0.988 158 T CB 2.074 70.940 68.868 -0.003 0.000 1.043 158 T HN 0.761 nan 8.240 nan 0.000 0.461 159 E N 2.658 122.835 120.200 -0.037 0.000 2.200 159 E HA 0.606 4.956 4.350 0.000 0.000 0.283 159 E C -1.064 175.486 176.600 -0.083 0.000 1.015 159 E CA -0.466 55.904 56.400 -0.050 0.000 0.819 159 E CB 0.511 30.176 29.700 -0.058 0.000 1.081 159 E HN 0.440 nan 8.360 nan 0.000 0.397 160 L N 2.958 124.133 121.223 -0.079 0.000 2.301 160 L HA 0.345 4.685 4.340 0.000 0.000 0.249 160 L C -0.125 176.667 176.870 -0.130 0.000 1.069 160 L CA -0.944 53.832 54.840 -0.107 0.000 0.865 160 L CB 0.650 42.710 42.059 0.002 0.000 1.467 160 L HN 0.588 nan 8.230 nan 0.000 0.419 161 Y N -0.082 120.240 120.300 0.037 0.000 2.397 161 Y HA 0.414 4.964 4.550 0.000 0.000 0.292 161 Y C 1.137 177.060 175.900 0.038 0.000 1.115 161 Y CA 0.471 58.590 58.100 0.032 0.000 1.208 161 Y CB 0.533 39.004 38.460 0.018 0.000 1.046 161 Y HN 0.592 nan 8.280 nan 0.000 0.552 162 G N -1.881 107.033 108.800 0.190 0.000 2.547 162 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 162 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 162 G C -1.322 173.641 174.900 0.104 0.000 1.471 162 G CA -0.091 45.088 45.100 0.132 0.000 0.798 162 G HN -0.085 nan 8.290 nan 0.000 0.504 163 T N -1.835 112.775 114.554 0.093 0.000 2.652 163 T HA 0.793 5.143 4.350 0.000 0.000 0.303 163 T C -1.634 173.114 174.700 0.079 0.000 1.738 163 T CA 0.720 62.868 62.100 0.080 0.000 0.969 163 T CB 1.009 69.917 68.868 0.067 0.000 1.778 163 T HN 2.372 nan 8.240 nan 0.000 0.494 164 A N 1.227 124.089 122.820 0.070 0.000 2.594 164 A HA 0.895 5.215 4.320 0.000 0.000 0.295 164 A C -1.327 176.291 177.584 0.057 0.000 1.071 164 A CA -0.687 51.390 52.037 0.066 0.000 0.685 164 A CB 1.105 20.146 19.000 0.069 0.000 1.285 164 A HN 1.355 nan 8.150 nan 0.000 0.405 165 I N -1.531 119.072 120.570 0.056 0.000 2.894 165 I HA 0.954 5.124 4.170 0.000 0.000 0.302 165 I C 0.165 176.312 176.117 0.050 0.000 1.188 165 I CA -0.341 60.989 61.300 0.050 0.000 1.014 165 I CB 2.143 40.174 38.000 0.052 0.000 1.242 165 I HN 2.030 nan 8.210 nan 0.000 0.430 166 G N 2.338 111.166 108.800 0.046 0.000 2.434 166 G HA2 0.398 4.358 3.960 0.000 0.000 0.671 166 G HA3 0.398 4.358 3.960 0.000 0.000 0.671 166 G C -0.589 174.335 174.900 0.040 0.000 1.280 166 G CA -0.426 44.701 45.100 0.045 0.000 0.975 166 G HN 1.528 nan 8.290 nan 0.000 0.510 167 A N -0.203 122.639 122.820 0.038 0.000 2.546 167 A HA 0.600 4.920 4.320 0.000 0.000 0.243 167 A C 1.543 179.147 177.584 0.033 0.000 1.063 167 A CA 1.591 53.649 52.037 0.034 0.000 0.757 167 A CB -0.366 18.652 19.000 0.031 0.000 0.991 167 A HN 2.024 nan 8.150 nan 0.000 0.503 168 R N 0.667 121.186 120.500 0.031 0.000 4.000 168 R HA -0.248 4.092 4.340 0.000 0.000 0.362 168 R C 1.546 177.867 176.300 0.034 0.000 1.183 168 R CA 1.145 57.263 56.100 0.030 0.000 1.011 168 R CB -2.612 27.704 30.300 0.026 0.000 1.501 168 R HN 1.131 nan 8.270 nan 0.000 0.553 169 S N 0.149 115.872 115.700 0.038 0.000 2.400 169 S HA -0.290 4.180 4.470 0.000 0.000 0.232 169 S C 1.769 176.398 174.600 0.049 0.000 1.025 169 S CA 1.352 59.579 58.200 0.044 0.000 0.993 169 S CB -0.066 63.162 63.200 0.046 0.000 0.808 169 S HN 0.419 nan 8.310 nan 0.000 0.478 170 Q N 2.217 122.044 119.800 0.045 0.000 2.248 170 Q HA 0.000 4.340 4.340 0.000 0.000 0.208 170 Q C 1.904 177.938 176.000 0.056 0.000 0.984 170 Q CA 1.821 57.653 55.803 0.048 0.000 0.875 170 Q CB -1.356 27.407 28.738 0.041 0.000 0.910 170 Q HN 0.651 nan 8.270 nan 0.000 0.433 171 G N -0.085 108.746 108.800 0.052 0.000 2.511 171 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 171 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 171 G C 1.471 176.423 174.900 0.086 0.000 1.218 171 G CA 1.337 46.471 45.100 0.056 0.000 0.788 171 G HN 0.556 nan 8.290 nan 0.000 0.560 172 A N 0.554 123.422 122.820 0.080 0.000 1.908 172 A HA -0.081 4.239 4.320 0.000 0.000 0.218 172 A C 2.245 179.933 177.584 0.173 0.000 1.181 172 A CA 2.302 54.414 52.037 0.125 0.000 0.627 172 A CB -0.510 18.542 19.000 0.086 0.000 0.818 172 A HN 0.419 nan 8.150 nan 0.000 0.445 173 K N -1.092 119.376 120.400 0.114 0.000 2.103 173 K HA -0.146 4.174 4.320 0.000 0.000 0.207 173 K C 1.983 178.636 176.600 0.089 0.000 1.048 173 K CA 1.850 58.195 56.287 0.096 0.000 0.930 173 K CB -0.251 32.291 32.500 0.071 0.000 0.716 173 K HN 0.495 nan 8.250 nan 0.000 0.444 174 T N -0.167 114.444 114.554 0.095 0.000 2.812 174 T HA -0.155 4.195 4.350 0.000 0.000 0.264 174 T C 1.349 176.099 174.700 0.083 0.000 1.042 174 T CA 1.274 63.420 62.100 0.076 0.000 1.140 174 T CB -0.411 68.503 68.868 0.075 0.000 0.870 174 T HN 0.362 nan 8.240 nan 0.000 0.445 175 Y N 2.057 122.369 120.300 0.020 0.000 2.081 175 Y HA -0.156 4.394 4.550 0.000 0.000 0.280 175 Y C 1.960 177.871 175.900 0.017 0.000 1.163 175 Y CA 1.285 59.395 58.100 0.017 0.000 1.135 175 Y CB -0.658 37.813 38.460 0.017 0.000 0.970 175 Y HN 0.120 nan 8.280 nan 0.000 0.498 176 L N 0.183 121.358 121.223 -0.081 0.000 2.046 176 L HA -0.220 4.120 4.340 0.000 0.000 0.208 176 L C 2.524 179.309 176.870 -0.142 0.000 1.077 176 L CA 1.955 56.701 54.840 -0.158 0.000 0.747 176 L CB -0.675 41.410 42.059 0.043 0.000 0.896 176 L HN 0.284 nan 8.230 nan 0.000 0.432 177 E N -0.296 119.870 120.200 -0.056 0.000 2.333 177 E HA -0.225 4.125 4.350 0.000 0.000 0.198 177 E C 2.300 178.854 176.600 -0.077 0.000 1.007 177 E CA 0.598 56.977 56.400 -0.036 0.000 0.845 177 E CB 0.200 29.902 29.700 0.004 0.000 0.766 177 E HN 0.193 nan 8.360 nan 0.000 0.507 178 R N -0.707 119.712 120.500 -0.136 0.000 2.123 178 R HA 0.048 4.388 4.340 0.000 0.000 0.209 178 R C 1.730 177.906 176.300 -0.207 0.000 1.078 178 R CA 1.268 57.282 56.100 -0.143 0.000 1.028 178 R CB -0.176 30.053 30.300 -0.119 0.000 0.939 178 R HN 0.102 nan 8.270 nan 0.000 0.463 179 T N 2.219 116.558 114.554 -0.359 0.000 3.023 179 T HA -0.014 4.336 4.350 0.000 0.000 0.266 179 T C 1.099 175.668 174.700 -0.220 0.000 1.093 179 T CA -0.142 61.745 62.100 -0.355 0.000 1.129 179 T CB -0.222 68.270 68.868 -0.627 0.000 0.899 179 T HN 0.019 nan 8.240 nan 0.000 0.491 184 G N 1.916 110.782 108.800 0.111 0.000 2.176 184 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 184 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 184 G C 0.086 174.980 174.900 -0.009 0.000 1.024 184 G CA 0.500 45.649 45.100 0.082 0.000 0.755 184 G HN 0.673 nan 8.290 nan 0.000 0.507 185 N N -0.263 118.377 118.700 -0.101 0.000 2.751 185 N HA 0.291 5.031 4.740 0.000 0.000 0.238 185 N C -1.024 174.361 175.510 -0.208 0.000 1.351 185 N CA -0.977 52.003 53.050 -0.118 0.000 0.751 185 N CB 1.246 39.702 38.487 -0.052 0.000 1.342 185 N HN 0.018 nan 8.380 nan 0.000 0.540 186 P HA -0.163 nan 4.420 nan 0.000 0.214 186 P C 0.437 177.674 177.300 -0.106 0.000 1.163 186 P CA 1.274 64.171 63.100 -0.338 0.000 0.883 186 P CB 0.322 31.838 31.700 -0.307 0.000 0.788 187 D N -0.304 120.086 120.400 -0.017 0.000 2.228 187 D HA -0.165 4.475 4.640 0.000 0.000 0.203 187 D C 1.932 178.294 176.300 0.103 0.000 0.988 187 D CA 1.004 55.077 54.000 0.123 0.000 0.864 187 D CB -0.140 40.706 40.800 0.078 0.000 0.928 187 D HN 0.267 nan 8.370 nan 0.000 0.469 188 E N 0.525 120.737 120.200 0.019 0.000 2.076 188 E HA -0.002 4.348 4.350 0.000 0.000 0.190 188 E C 2.383 178.993 176.600 0.017 0.000 0.979 188 E CA -0.076 56.337 56.400 0.022 0.000 0.807 188 E CB -0.231 29.469 29.700 0.001 0.000 0.761 188 E HN 0.318 nan 8.360 nan 0.000 0.454 189 L N 0.710 121.923 121.223 -0.017 0.000 2.056 189 L HA -0.127 4.213 4.340 0.000 0.000 0.207 189 L C 2.365 179.227 176.870 -0.013 0.000 1.078 189 L CA 0.897 55.732 54.840 -0.009 0.000 0.749 189 L CB -0.220 41.824 42.059 -0.026 0.000 0.901 189 L HN 0.127 nan 8.230 nan 0.000 0.433 190 I N -0.335 120.201 120.570 -0.057 0.000 2.226 190 I HA -0.345 3.825 4.170 0.000 0.000 0.245 190 I C 2.476 178.535 176.117 -0.097 0.000 1.100 190 I CA 1.329 62.534 61.300 -0.159 0.000 1.374 190 I CB -0.304 37.441 38.000 -0.425 0.000 1.057 190 I HN 0.239 nan 8.210 nan 0.000 0.413 191 K N 0.908 121.327 120.400 0.032 0.000 2.057 191 K HA -0.139 4.181 4.320 0.000 0.000 0.207 191 K C 2.255 178.889 176.600 0.057 0.000 1.049 191 K CA 1.490 57.831 56.287 0.090 0.000 0.931 191 K CB -0.226 32.346 32.500 0.121 0.000 0.714 191 K HN 0.302 nan 8.250 nan 0.000 0.440 192 A N 0.909 123.771 122.820 0.070 0.000 1.972 192 A HA -0.088 4.232 4.320 0.000 0.000 0.219 192 A C 2.302 179.966 177.584 0.134 0.000 1.169 192 A CA 1.877 53.991 52.037 0.129 0.000 0.635 192 A CB -0.898 18.172 19.000 0.117 0.000 0.810 192 A HN 0.446 nan 8.150 nan 0.000 0.446 193 G N -0.726 108.109 108.800 0.059 0.000 2.394 193 G HA2 -0.030 3.930 3.960 0.000 0.000 0.215 193 G HA3 -0.030 3.930 3.960 0.000 0.000 0.215 193 G C 1.437 176.336 174.900 -0.000 0.000 1.165 193 G CA 1.113 46.237 45.100 0.040 0.000 0.784 193 G HN 0.309 nan 8.290 nan 0.000 0.535 194 V N 0.756 120.653 119.914 -0.028 0.000 2.515 194 V HA -0.115 4.005 4.120 0.000 0.000 0.250 194 V C 2.502 178.548 176.094 -0.080 0.000 1.058 194 V CA 2.071 64.346 62.300 -0.042 0.000 1.064 194 V CB -0.185 31.629 31.823 -0.016 0.000 0.675 194 V HN 0.593 nan 8.190 nan 0.000 0.461 195 E N 0.481 120.617 120.200 -0.106 0.000 2.152 195 E HA -0.154 4.196 4.350 0.000 0.000 0.192 195 E C 2.179 178.441 176.600 -0.563 0.000 0.983 195 E CA 1.134 57.374 56.400 -0.266 0.000 0.818 195 E CB -0.158 29.417 29.700 -0.208 0.000 0.758 195 E HN 0.567 nan 8.360 nan 0.000 0.467 196 A N 1.348 123.939 122.820 -0.382 0.000 1.855 196 A HA -0.123 4.197 4.320 0.000 0.000 0.215 196 A C 2.240 179.741 177.584 -0.138 0.000 1.191 196 A CA 1.153 53.028 52.037 -0.270 0.000 0.613 196 A CB -0.658 18.482 19.000 0.234 0.000 0.829 196 A HN 0.461 nan 8.150 nan 0.000 0.442 197 I N 0.819 121.348 120.570 -0.068 0.000 2.286 197 I HA -0.242 3.928 4.170 0.000 0.000 0.248 197 I C 2.479 178.563 176.117 -0.055 0.000 1.115 197 I CA 1.771 63.051 61.300 -0.033 0.000 1.392 197 I CB -0.045 37.947 38.000 -0.013 0.000 1.065 197 I HN 0.457 nan 8.210 nan 0.000 0.418 198 S N -0.340 115.303 115.700 -0.096 0.000 2.469 198 S HA -0.228 4.242 4.470 0.000 0.000 0.238 198 S C 1.733 176.283 174.600 -0.083 0.000 0.998 198 S CA 0.757 58.907 58.200 -0.083 0.000 0.957 198 S CB -0.383 62.759 63.200 -0.097 0.000 0.764 198 S HN 0.468 nan 8.310 nan 0.000 0.514 199 Q N 1.109 120.841 119.800 -0.112 0.000 2.515 199 Q HA 0.260 4.600 4.340 0.000 0.000 0.212 199 Q C 1.150 177.139 176.000 -0.017 0.000 0.970 199 Q CA 0.514 56.275 55.803 -0.070 0.000 0.941 199 Q CB -0.172 28.523 28.738 -0.071 0.000 0.998 199 Q HN 0.571 nan 8.270 nan 0.000 0.518 200 S N -1.022 114.671 115.700 -0.012 0.000 2.629 200 S HA 0.291 4.761 4.470 0.000 0.000 0.236 200 S C 0.159 174.764 174.600 0.008 0.000 1.010 200 S CA -0.291 57.913 58.200 0.008 0.000 0.981 200 S CB 0.497 63.708 63.200 0.019 0.000 0.919 200 S HN 0.206 nan 8.310 nan 0.000 0.514 201 L N 0.995 122.217 121.223 -0.001 0.000 2.475 201 L HA 0.487 4.827 4.340 0.000 0.000 0.253 201 L C 1.334 178.209 176.870 0.007 0.000 1.198 201 L CA -0.089 54.753 54.840 0.004 0.000 0.814 201 L CB 0.563 42.620 42.059 -0.004 0.000 1.134 201 L HN 0.156 nan 8.230 nan 0.000 0.478 202 R N -0.683 119.823 120.500 0.011 0.000 4.762 202 R HA -0.072 4.268 4.340 0.000 0.000 0.049 202 R C 1.105 177.413 176.300 0.013 0.000 0.758 202 R CA 0.442 56.549 56.100 0.012 0.000 1.873 202 R CB -0.702 29.606 30.300 0.014 0.000 1.352 202 R HN 0.747 nan 8.270 nan 0.000 0.427 203 D N 0.790 121.201 120.400 0.017 0.000 2.137 203 D HA -0.180 4.460 4.640 0.000 0.000 0.193 203 D C 0.422 176.734 176.300 0.020 0.000 0.993 203 D CA 2.177 56.189 54.000 0.020 0.000 0.846 203 D CB 0.122 40.937 40.800 0.025 0.000 0.990 203 D HN 0.448 nan 8.370 nan 0.000 0.448 211 S N 3.877 119.577 115.700 -0.000 0.000 2.619 211 S HA 0.903 5.373 4.470 0.000 0.000 0.280 211 S C -1.347 173.251 174.600 -0.002 0.000 1.150 211 S CA -0.422 57.785 58.200 0.011 0.000 0.978 211 S CB 0.809 64.023 63.200 0.024 0.000 1.041 211 S HN 0.560 nan 8.310 nan 0.000 0.485 212 I N 3.023 123.592 120.570 -0.001 0.000 2.686 212 I HA 0.779 4.949 4.170 0.000 0.000 0.295 212 I C -0.297 175.770 176.117 -0.083 0.000 1.114 212 I CA -0.890 60.389 61.300 -0.034 0.000 1.038 212 I CB 2.211 40.167 38.000 -0.072 0.000 1.238 212 I HN 0.735 nan 8.210 nan 0.000 0.420 213 A N 6.052 128.774 122.820 -0.163 0.000 2.498 213 A HA 0.935 5.255 4.320 0.000 0.000 0.298 213 A C -1.412 175.962 177.584 -0.350 0.000 1.075 213 A CA -0.564 51.228 52.037 -0.408 0.000 0.714 213 A CB 2.171 20.871 19.000 -0.500 0.000 1.299 213 A HN 0.743 nan 8.150 nan 0.000 0.407 214 I N 0.851 121.130 120.570 -0.486 0.000 2.827 214 I HA 0.733 4.903 4.170 0.000 0.000 0.298 214 I C -1.879 174.126 176.117 -0.187 0.000 1.235 214 I CA -0.867 60.307 61.300 -0.210 0.000 1.021 214 I CB 2.092 40.080 38.000 -0.019 0.000 1.259 214 I HN 0.689 nan 8.210 nan 0.000 0.427 215 V N 6.061 125.990 119.914 0.026 0.000 2.888 215 V HA 1.030 5.150 4.120 0.000 0.000 0.309 215 V C -0.503 175.606 176.094 0.026 0.000 1.114 215 V CA 0.475 62.837 62.300 0.104 0.000 0.940 215 V CB 1.826 33.829 31.823 0.301 0.000 1.021 215 V HN 1.069 nan 8.190 nan 0.000 0.426 216 G N 3.460 112.157 108.800 -0.172 0.000 2.488 216 G HA2 0.314 4.274 3.960 0.000 0.000 0.301 216 G HA3 0.314 4.274 3.960 0.000 0.000 0.301 216 G C -0.105 174.164 174.900 -1.051 0.000 1.339 216 G CA 0.080 44.742 45.100 -0.730 0.000 0.803 216 G HN 0.879 nan 8.290 nan 0.000 0.482 217 K N -0.931 118.484 120.400 -1.642 0.000 2.008 217 K HA -0.228 4.092 4.320 0.000 0.000 0.231 217 K C 0.449 176.794 176.600 -0.425 0.000 1.031 217 K CA 2.570 58.192 56.287 -1.108 0.000 0.995 217 K CB -0.068 32.087 32.500 -0.574 0.000 0.747 217 K HN 0.381 nan 8.250 nan 0.000 0.447 218 D N -0.361 119.872 120.400 -0.277 0.000 2.772 218 D HA 0.130 4.770 4.640 0.000 0.000 0.272 218 D C -1.046 175.215 176.300 -0.066 0.000 1.314 218 D CA 0.163 54.100 54.000 -0.104 0.000 0.835 218 D CB 1.211 41.983 40.800 -0.047 0.000 1.080 218 D HN 0.068 nan 8.370 nan 0.000 0.482 219 T N 2.597 117.088 114.554 -0.105 0.000 2.934 219 T HA 0.297 4.647 4.350 0.000 0.000 0.328 219 T C -2.627 172.084 174.700 0.018 0.000 1.068 219 T CA -1.370 60.717 62.100 -0.023 0.000 1.018 219 T CB 2.373 71.246 68.868 0.008 0.000 1.009 219 T HN -0.049 nan 8.240 nan 0.000 0.471 220 P HA 0.122 nan 4.420 nan 0.000 0.271 220 P C 0.035 177.401 177.300 0.110 0.000 1.216 220 P CA -0.586 62.574 63.100 0.099 0.000 0.771 220 P CB 0.477 32.227 31.700 0.083 0.000 0.864 221 F N 4.347 124.297 119.950 -0.000 0.000 2.512 221 F HA 0.017 4.544 4.527 0.000 0.000 0.406 221 F C 0.223 175.973 175.800 -0.083 0.000 0.990 221 F CA 1.174 59.154 58.000 -0.035 0.000 1.137 221 F CB -0.096 38.883 39.000 -0.035 0.000 0.960 221 F HN 0.337 nan 8.300 nan 0.000 0.533 222 T N 4.983 119.200 114.554 -0.562 0.000 2.912 222 T HA 0.690 5.040 4.350 0.000 0.000 0.299 222 T C -0.671 173.510 174.700 -0.864 0.000 1.052 222 T CA -0.934 60.841 62.100 -0.541 0.000 0.996 222 T CB 1.567 70.177 68.868 -0.430 0.000 1.070 222 T HN 0.384 nan 8.240 nan 0.000 0.465 223 I N 2.331 122.533 120.570 -0.613 0.000 2.437 223 I HA 0.513 4.683 4.170 0.000 0.000 0.298 223 I C -0.990 174.831 176.117 -0.494 0.000 0.984 223 I CA -0.736 60.264 61.300 -0.501 0.000 1.214 223 I CB 1.008 38.898 38.000 -0.183 0.000 1.365 223 I HN 0.604 nan 8.210 nan 0.000 0.469 224 Y N 3.528 123.778 120.300 -0.084 0.000 2.350 224 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 224 Y C -0.402 175.480 175.900 -0.030 0.000 0.961 224 Y CA -1.068 57.006 58.100 -0.043 0.000 1.100 224 Y CB 1.405 39.843 38.460 -0.038 0.000 1.179 224 Y HN 0.468 nan 8.280 nan 0.000 0.454 225 D N 0.754 121.243 120.400 0.148 0.000 2.596 225 D HA 0.510 5.150 4.640 0.000 0.000 0.234 225 D C 0.416 176.748 176.300 0.053 0.000 1.181 225 D CA 0.297 54.340 54.000 0.072 0.000 0.856 225 D CB 2.607 43.433 40.800 0.043 0.000 1.498 225 D HN 0.731 nan 8.370 nan 0.000 0.446 226 G N 1.782 110.590 108.800 0.012 0.000 2.566 226 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 226 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 226 G C 0.913 175.818 174.900 0.007 0.000 1.225 226 G CA 0.958 46.055 45.100 -0.004 0.000 0.966 226 G HN 0.534 nan 8.290 nan 0.000 0.560 227 E N 0.302 120.503 120.200 0.003 0.000 2.233 227 E HA 0.025 4.375 4.350 0.000 0.000 0.199 227 E C 2.718 179.318 176.600 -0.001 0.000 1.004 227 E CA 2.641 59.038 56.400 -0.005 0.000 0.819 227 E CB -0.952 28.744 29.700 -0.007 0.000 0.738 227 E HN 1.388 nan 8.360 nan 0.000 0.478 228 A N 0.934 123.770 122.820 0.027 0.000 2.024 228 A HA -0.123 4.197 4.320 0.000 0.000 0.220 228 A C 2.290 179.888 177.584 0.022 0.000 1.164 228 A CA 1.807 53.861 52.037 0.028 0.000 0.643 228 A CB -0.582 18.500 19.000 0.138 0.000 0.806 228 A HN 0.355 nan 8.150 nan 0.000 0.451 229 V N -4.320 115.640 119.914 0.078 0.000 3.621 229 V HA 0.526 4.646 4.120 0.000 0.000 0.285 229 V C 1.993 178.171 176.094 0.140 0.000 1.346 229 V CA 0.690 63.094 62.300 0.173 0.000 1.104 229 V CB -0.698 31.193 31.823 0.114 0.000 0.913 229 V HN 0.437 nan 8.190 nan 0.000 0.432 230 A N 2.738 125.574 122.820 0.027 0.000 1.917 230 A HA -0.216 4.104 4.320 0.000 0.000 0.219 230 A C 2.145 179.685 177.584 -0.074 0.000 1.182 230 A CA 2.285 54.309 52.037 -0.020 0.000 0.633 230 A CB -0.603 18.372 19.000 -0.042 0.000 0.819 230 A HN 0.721 nan 8.150 nan 0.000 0.448 231 K N -1.069 119.220 120.400 -0.184 0.000 2.585 231 K HA -0.120 4.200 4.320 0.000 0.000 0.194 231 K C 0.283 176.567 176.600 -0.527 0.000 1.037 231 K CA 1.263 57.327 56.287 -0.370 0.000 0.964 231 K CB -0.469 31.725 32.500 -0.509 0.000 0.787 231 K HN 0.654 nan 8.250 nan 0.000 0.488 232 Y N 0.273 120.529 120.300 -0.073 0.000 2.453 232 Y HA 0.373 4.923 4.550 0.000 0.000 0.247 232 Y C 1.078 176.949 175.900 -0.049 0.000 1.124 232 Y CA -0.761 57.302 58.100 -0.061 0.000 1.243 232 Y CB 0.569 38.991 38.460 -0.062 0.000 1.213 232 Y HN -0.127 nan 8.280 nan 0.000 0.523 233 I N 0.000 120.605 120.570 0.058 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.315 61.300 0.025 0.000 1.566 233 I CB 0.000 38.005 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494