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 2cv4_1_F DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.242 177.300 -0.097 0.000 1.155 2 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 2 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 3 G N -0.761 107.963 108.800 -0.126 0.000 2.659 3 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 3 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 3 G C -1.214 173.640 174.900 -0.076 0.000 1.369 3 G CA -0.580 44.462 45.100 -0.097 0.000 0.937 3 G HN 0.561 nan 8.290 nan 0.000 0.485 4 S N -0.660 115.018 115.700 -0.036 0.000 2.549 4 S HA 0.628 5.097 4.470 -0.000 0.000 0.279 4 S C -0.250 174.353 174.600 0.006 0.000 1.321 4 S CA -0.054 58.136 58.200 -0.017 0.000 1.054 4 S CB -0.037 63.158 63.200 -0.007 0.000 0.899 4 S HN 0.397 nan 8.310 nan 0.000 0.497 5 I N 4.761 125.341 120.570 0.017 0.000 3.004 5 I HA 0.434 4.604 4.170 -0.000 0.000 0.305 5 I C -2.373 173.791 176.117 0.079 0.000 1.312 5 I CA -1.809 59.533 61.300 0.070 0.000 0.992 5 I CB 1.953 39.998 38.000 0.075 0.000 1.282 5 I HN 0.471 nan 8.210 nan 0.000 0.449 6 P HA 0.525 nan 4.420 nan 0.000 0.274 6 P C -1.364 176.009 177.300 0.123 0.000 1.246 6 P CA -0.347 62.810 63.100 0.094 0.000 0.795 6 P CB 0.464 32.218 31.700 0.089 0.000 1.006 7 L N 0.791 122.063 121.223 0.081 0.000 2.354 7 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 7 L C 0.257 177.165 176.870 0.063 0.000 1.005 7 L CA -1.115 53.765 54.840 0.068 0.000 0.819 7 L CB 1.271 43.352 42.059 0.036 0.000 1.311 7 L HN 0.250 nan 8.230 nan 0.000 0.423 8 I N 2.125 122.726 120.570 0.052 0.000 2.826 8 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 8 I C 1.317 177.447 176.117 0.021 0.000 1.213 8 I CA 1.556 62.878 61.300 0.035 0.000 1.436 8 I CB 0.320 38.334 38.000 0.023 0.000 1.348 8 I HN 1.034 nan 8.210 nan 0.000 0.570 9 G N 4.554 113.361 108.800 0.012 0.000 2.254 9 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 9 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 9 G C 0.133 175.036 174.900 0.006 0.000 1.003 9 G CA -0.405 44.696 45.100 0.001 0.000 0.622 9 G HN 0.623 nan 8.290 nan 0.000 0.507 10 E N 0.561 120.772 120.200 0.019 0.000 2.314 10 E HA 0.516 4.866 4.350 -0.000 0.000 0.262 10 E C 0.403 177.022 176.600 0.032 0.000 1.093 10 E CA -0.816 55.596 56.400 0.020 0.000 0.908 10 E CB 1.103 30.814 29.700 0.019 0.000 1.091 10 E HN 0.222 nan 8.360 nan 0.000 0.425 11 R N 1.247 121.768 120.500 0.035 0.000 2.490 11 R HA 0.101 4.440 4.340 -0.000 0.000 0.280 11 R C -0.450 175.914 176.300 0.108 0.000 1.077 11 R CA -0.345 55.797 56.100 0.069 0.000 1.065 11 R CB 0.355 30.691 30.300 0.061 0.000 1.003 11 R HN 0.415 nan 8.270 nan 0.000 0.470 12 F N 5.946 125.905 119.950 0.016 0.000 2.608 12 F HA 0.085 4.612 4.527 -0.000 0.000 0.380 12 F C -1.672 174.142 175.800 0.024 0.000 1.083 12 F CA -1.285 56.730 58.000 0.025 0.000 1.266 12 F CB 0.452 39.505 39.000 0.087 0.000 1.076 12 F HN 0.441 nan 8.300 nan 0.000 0.574 13 P HA -0.013 nan 4.420 nan 0.000 0.266 13 P C -0.632 176.739 177.300 0.119 0.000 1.195 13 P CA 0.083 63.127 63.100 -0.093 0.000 0.768 13 P CB 0.470 32.031 31.700 -0.231 0.000 0.838 17 V N -1.337 118.552 119.914 -0.041 0.000 2.962 17 V HA 0.758 4.877 4.120 -0.000 0.000 0.313 17 V C -0.377 175.680 176.094 -0.062 0.000 1.099 17 V CA -0.616 61.659 62.300 -0.042 0.000 0.971 17 V CB 2.039 33.838 31.823 -0.039 0.000 1.028 17 V HN 0.599 nan 8.190 nan 0.000 0.430 18 T N 3.147 117.670 114.554 -0.052 0.000 2.767 18 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 18 T C 0.184 174.848 174.700 -0.060 0.000 0.973 18 T CA 0.212 62.274 62.100 -0.063 0.000 0.996 18 T CB 1.034 69.861 68.868 -0.067 0.000 0.927 18 T HN 1.308 nan 8.240 nan 0.000 0.456 19 T N -0.466 114.046 114.554 -0.070 0.000 2.888 19 T HA 0.402 4.751 4.350 -0.000 0.000 0.288 19 T C 0.709 175.386 174.700 -0.039 0.000 1.063 19 T CA -0.733 61.333 62.100 -0.056 0.000 1.010 19 T CB 1.394 70.189 68.868 -0.121 0.000 1.214 19 T HN 0.234 nan 8.240 nan 0.000 0.533 20 D N -0.323 120.068 120.400 -0.015 0.000 2.203 20 D HA -0.119 4.520 4.640 -0.000 0.000 0.199 20 D C 1.390 177.790 176.300 0.167 0.000 0.997 20 D CA 1.836 55.862 54.000 0.042 0.000 0.863 20 D CB -0.146 40.623 40.800 -0.051 0.000 0.928 20 D HN 0.760 nan 8.370 nan 0.000 0.458 21 H N -1.897 117.147 119.070 -0.044 0.000 2.652 21 H HA 0.467 5.023 4.556 -0.000 0.000 0.274 21 H C 0.925 176.212 175.328 -0.068 0.000 1.021 21 H CA -0.308 55.708 56.048 -0.053 0.000 1.187 21 H CB 0.958 30.689 29.762 -0.052 0.000 1.505 21 H HN 0.134 nan 8.280 nan 0.000 0.530 22 G N 0.500 109.319 108.800 0.031 0.000 2.354 22 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.582 22 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.582 22 G C -1.247 173.614 174.900 -0.066 0.000 1.316 22 G CA -0.853 44.234 45.100 -0.022 0.000 0.995 22 G HN 0.039 nan 8.290 nan 0.000 0.573 23 V N 0.624 120.497 119.914 -0.069 0.000 2.583 23 V HA 0.629 4.749 4.120 -0.000 0.000 0.287 23 V C 0.793 176.814 176.094 -0.120 0.000 1.051 23 V CA 0.163 62.414 62.300 -0.082 0.000 1.010 23 V CB 0.909 32.699 31.823 -0.055 0.000 0.988 23 V HN 0.642 nan 8.190 nan 0.000 0.478 24 I N 3.768 124.246 120.570 -0.154 0.000 2.865 24 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 24 I C -0.393 175.637 176.117 -0.144 0.000 1.140 24 I CA -0.830 60.333 61.300 -0.228 0.000 1.021 24 I CB 2.474 40.222 38.000 -0.420 0.000 1.233 24 I HN 0.474 nan 8.210 nan 0.000 0.427 25 K N 5.218 125.553 120.400 -0.107 0.000 2.244 25 K HA 0.700 5.020 4.320 -0.000 0.000 0.260 25 K C -1.690 174.864 176.600 -0.076 0.000 0.951 25 K CA -0.524 55.728 56.287 -0.058 0.000 0.826 25 K CB 1.365 33.851 32.500 -0.023 0.000 1.108 25 K HN 0.512 nan 8.250 nan 0.000 0.433 26 L N 5.709 126.901 121.223 -0.052 0.000 2.346 26 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 26 L C -1.650 175.266 176.870 0.077 0.000 1.007 26 L CA -1.970 52.810 54.840 -0.100 0.000 0.818 26 L CB 2.257 44.194 42.059 -0.204 0.000 1.284 26 L HN 0.595 nan 8.230 nan 0.000 0.424 27 P HA 0.035 nan 4.420 nan 0.000 0.255 27 P C 0.232 177.557 177.300 0.043 0.000 1.248 27 P CA 0.171 63.295 63.100 0.040 0.000 0.807 27 P CB 0.474 32.342 31.700 0.279 0.000 1.150 28 D N -0.034 120.380 120.400 0.023 0.000 2.204 28 D HA -0.267 4.372 4.640 -0.000 0.000 0.189 28 D C 1.959 178.214 176.300 -0.075 0.000 1.006 28 D CA 1.358 55.354 54.000 -0.006 0.000 0.855 28 D CB -1.322 39.473 40.800 -0.008 0.000 0.946 28 D HN 0.309 nan 8.370 nan 0.000 0.448 29 H N -1.040 117.880 119.070 -0.250 0.000 2.431 29 H HA -0.203 4.353 4.556 -0.000 0.000 0.297 29 H C 1.513 176.518 175.328 -0.540 0.000 1.115 29 H CA 1.639 57.421 56.048 -0.444 0.000 1.277 29 H CB -0.048 29.313 29.762 -0.668 0.000 1.372 29 H HN 0.345 nan 8.280 nan 0.000 0.516 30 Y N -1.282 118.944 120.300 -0.122 0.000 2.479 30 Y HA -0.007 4.543 4.550 -0.000 0.000 0.283 30 Y C 2.771 178.678 175.900 0.013 0.000 1.109 30 Y CA 0.441 58.514 58.100 -0.044 0.000 1.239 30 Y CB -0.152 38.345 38.460 0.061 0.000 1.108 30 Y HN -0.078 nan 8.280 nan 0.000 0.548 31 V N 0.262 120.276 119.914 0.167 0.000 2.233 31 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 31 V C 2.389 178.510 176.094 0.045 0.000 1.050 31 V CA 2.460 64.827 62.300 0.111 0.000 1.010 31 V CB -1.223 30.649 31.823 0.082 0.000 0.637 31 V HN 0.575 nan 8.190 nan 0.000 0.444 32 S N -0.036 115.653 115.700 -0.019 0.000 2.465 32 S HA -0.266 4.204 4.470 -0.000 0.000 0.241 32 S C 1.531 176.103 174.600 -0.048 0.000 1.000 32 S CA 1.533 59.706 58.200 -0.044 0.000 0.964 32 S CB -0.499 62.651 63.200 -0.083 0.000 0.763 32 S HN 0.788 nan 8.310 nan 0.000 0.512 33 Q N 0.540 120.312 119.800 -0.047 0.000 2.220 33 Q HA 0.375 4.715 4.340 -0.000 0.000 0.205 33 Q C 0.942 176.975 176.000 0.054 0.000 0.865 33 Q CA 0.054 55.845 55.803 -0.020 0.000 0.960 33 Q CB 0.311 29.024 28.738 -0.040 0.000 1.097 33 Q HN 0.687 nan 8.270 nan 0.000 0.493 34 G N 2.056 110.901 108.800 0.075 0.000 2.305 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 34 G C -0.218 174.795 174.900 0.188 0.000 1.036 34 G CA 0.412 45.582 45.100 0.118 0.000 0.887 34 G HN 0.098 nan 8.290 nan 0.000 0.505 35 K N -1.363 119.178 120.400 0.236 0.000 2.328 35 K HA 0.519 4.839 4.320 -0.000 0.000 0.246 35 K C -0.310 176.546 176.600 0.427 0.000 0.955 35 K CA -0.942 55.536 56.287 0.319 0.000 0.817 35 K CB 1.465 34.142 32.500 0.295 0.000 1.208 35 K HN 0.094 nan 8.250 nan 0.000 0.432 36 W N 1.919 123.273 121.300 0.090 0.000 2.253 36 W HA 0.364 5.024 4.660 -0.000 0.000 0.348 36 W C 0.226 176.747 176.519 0.004 0.000 1.229 36 W CA -0.183 57.175 57.345 0.023 0.000 1.335 36 W CB 0.202 29.647 29.460 -0.026 0.000 1.165 36 W HN 0.448 nan 8.180 nan 0.000 0.631 37 F N -0.733 119.197 119.950 -0.032 0.000 2.581 37 F HA 0.708 5.234 4.527 -0.000 0.000 0.311 37 F C -1.493 174.177 175.800 -0.216 0.000 1.113 37 F CA -1.743 56.058 58.000 -0.331 0.000 0.935 37 F CB 0.399 38.855 39.000 -0.908 0.000 1.232 37 F HN -0.055 nan 8.300 nan 0.000 0.445 38 V N 4.771 124.597 119.914 -0.148 0.000 2.350 38 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 38 V C -0.325 175.709 176.094 -0.099 0.000 1.028 38 V CA -0.611 61.607 62.300 -0.137 0.000 0.860 38 V CB 1.338 33.047 31.823 -0.191 0.000 0.990 38 V HN 0.886 nan 8.190 nan 0.000 0.453 39 L N 7.590 128.822 121.223 0.015 0.000 2.265 39 L HA 0.664 5.003 4.340 -0.000 0.000 0.289 39 L C -0.872 176.045 176.870 0.079 0.000 1.033 39 L CA -0.423 54.410 54.840 -0.011 0.000 0.814 39 L CB 0.563 42.706 42.059 0.139 0.000 1.203 39 L HN 0.689 nan 8.230 nan 0.000 0.423 40 F N 2.466 122.331 119.950 -0.143 0.000 2.520 40 F HA 0.773 5.299 4.527 -0.000 0.000 0.322 40 F C -0.077 175.723 175.800 0.001 0.000 1.103 40 F CA -0.786 57.152 58.000 -0.103 0.000 0.926 40 F CB 1.265 40.127 39.000 -0.230 0.000 1.154 40 F HN 0.384 nan 8.300 nan 0.000 0.453 41 S N 0.983 116.766 115.700 0.138 0.000 2.681 41 S HA 0.778 5.248 4.470 -0.000 0.000 0.299 41 S C -1.409 173.174 174.600 -0.029 0.000 1.113 41 S CA -0.643 57.645 58.200 0.146 0.000 1.013 41 S CB 1.343 64.644 63.200 0.168 0.000 1.076 41 S HN 0.805 nan 8.310 nan 0.000 0.534 42 H N 0.061 119.291 119.070 0.266 0.000 2.930 42 H HA 0.431 4.987 4.556 -0.000 0.000 0.371 42 H C -2.112 173.337 175.328 0.201 0.000 1.169 42 H CA -1.468 54.745 56.048 0.275 0.000 1.157 42 H CB 1.853 31.843 29.762 0.380 0.000 1.789 42 H HN 0.388 nan 8.280 nan 0.000 0.547 43 P HA 0.062 nan 4.420 nan 0.000 0.217 43 P C -0.300 177.161 177.300 0.268 0.000 1.151 43 P CA 0.986 64.227 63.100 0.235 0.000 0.828 43 P CB 0.868 32.638 31.700 0.115 0.000 0.788 44 A N -0.843 122.040 122.820 0.106 0.000 2.605 44 A HA 0.450 4.770 4.320 -0.000 0.000 0.294 44 A C -1.426 175.927 177.584 -0.384 0.000 1.062 44 A CA -0.676 51.349 52.037 -0.020 0.000 0.682 44 A CB 0.544 19.522 19.000 -0.037 0.000 1.278 44 A HN -0.196 nan 8.150 nan 0.000 0.410 45 D N -0.055 120.018 120.400 -0.544 0.000 2.357 45 D HA 0.521 5.160 4.640 -0.000 0.000 0.242 45 D C 0.181 175.753 176.300 -1.214 0.000 1.153 45 D CA 0.540 53.648 54.000 -1.487 0.000 0.918 45 D CB -0.058 40.207 40.800 -0.892 0.000 1.181 45 D HN 0.563 nan 8.370 nan 0.000 0.435 46 F N -1.430 117.353 119.950 -1.946 0.000 3.071 46 F HA -0.241 4.285 4.527 -0.000 0.000 0.295 46 F C 0.366 175.817 175.800 -0.582 0.000 0.919 46 F CA 0.449 57.860 58.000 -0.981 0.000 1.050 46 F CB -1.985 36.641 39.000 -0.622 0.000 1.040 46 F HN 0.230 nan 8.300 nan 0.000 0.692 47 T N -2.782 111.534 114.554 -0.395 0.000 2.876 47 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 47 T C -1.301 173.381 174.700 -0.030 0.000 1.014 47 T CA -1.652 60.348 62.100 -0.167 0.000 0.986 47 T CB 2.754 71.530 68.868 -0.153 0.000 1.021 47 T HN -0.184 nan 8.240 nan 0.000 0.458 48 P HA -0.010 nan 4.420 nan 0.000 0.215 48 P C 0.982 178.360 177.300 0.130 0.000 1.157 48 P CA 0.381 63.523 63.100 0.070 0.000 0.863 48 P CB -0.149 31.579 31.700 0.048 0.000 0.787 52 T N 1.309 116.005 114.554 0.237 0.000 2.821 52 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 52 T C 1.562 176.378 174.700 0.193 0.000 1.046 52 T CA 1.648 63.859 62.100 0.184 0.000 1.139 52 T CB -0.263 68.687 68.868 0.136 0.000 0.871 52 T HN 0.435 nan 8.240 nan 0.000 0.454 53 E N 0.294 120.658 120.200 0.273 0.000 2.051 53 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 53 E C 1.837 178.671 176.600 0.391 0.000 0.991 53 E CA 1.059 57.608 56.400 0.249 0.000 0.799 53 E CB -0.303 29.637 29.700 0.401 0.000 0.748 53 E HN 0.478 nan 8.360 nan 0.000 0.449 54 F N 0.474 120.587 119.950 0.273 0.000 2.171 54 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 54 F C 2.279 178.227 175.800 0.247 0.000 1.090 54 F CA 0.804 58.986 58.000 0.305 0.000 1.293 54 F CB -0.478 38.512 39.000 -0.016 0.000 1.013 54 F HN -0.113 nan 8.300 nan 0.000 0.486 55 V N -1.374 118.728 119.914 0.315 0.000 2.358 55 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 55 V C 2.516 178.712 176.094 0.169 0.000 1.047 55 V CA 1.959 64.376 62.300 0.195 0.000 1.035 55 V CB -0.817 31.091 31.823 0.141 0.000 0.658 55 V HN 0.411 nan 8.190 nan 0.000 0.452 56 S N -0.487 115.280 115.700 0.113 0.000 2.359 56 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 56 S C 1.901 176.518 174.600 0.028 0.000 1.035 56 S CA 1.797 59.996 58.200 -0.002 0.000 1.018 56 S CB -0.410 62.697 63.200 -0.154 0.000 0.876 56 S HN 0.475 nan 8.310 nan 0.000 0.448 57 F N 1.903 121.870 119.950 0.028 0.000 2.134 57 F HA 0.088 4.614 4.527 -0.000 0.000 0.299 57 F C 2.665 178.624 175.800 0.266 0.000 1.097 57 F CA 0.904 58.917 58.000 0.022 0.000 1.264 57 F CB -1.036 37.775 39.000 -0.316 0.000 1.001 57 F HN 0.294 nan 8.300 nan 0.000 0.479 58 A N -0.103 123.042 122.820 0.541 0.000 1.933 58 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 58 A C 2.334 180.111 177.584 0.323 0.000 1.175 58 A CA 1.275 53.570 52.037 0.430 0.000 0.628 58 A CB -0.534 18.592 19.000 0.210 0.000 0.814 58 A HN 0.207 nan 8.150 nan 0.000 0.444 59 R N -0.653 119.985 120.500 0.231 0.000 2.189 59 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 59 R C 1.446 177.854 176.300 0.180 0.000 1.092 59 R CA 0.981 57.181 56.100 0.165 0.000 0.989 59 R CB -0.179 30.181 30.300 0.099 0.000 0.876 59 R HN 0.495 nan 8.270 nan 0.000 0.457 60 R N -0.967 119.676 120.500 0.239 0.000 2.362 60 R HA 0.041 4.380 4.340 -0.000 0.000 0.227 60 R C 1.291 177.812 176.300 0.368 0.000 0.905 60 R CA -0.184 56.036 56.100 0.201 0.000 1.067 60 R CB 0.067 30.440 30.300 0.123 0.000 1.078 60 R HN 0.191 nan 8.270 nan 0.000 0.516 61 Y N 2.363 122.857 120.300 0.323 0.000 2.069 61 Y HA -0.336 4.214 4.550 -0.000 0.000 0.278 61 Y C 1.783 177.831 175.900 0.248 0.000 1.175 61 Y CA 2.050 60.346 58.100 0.327 0.000 1.134 61 Y CB 0.188 38.812 38.460 0.273 0.000 0.965 61 Y HN 0.081 nan 8.280 nan 0.000 0.498 62 E N -0.367 119.930 120.200 0.161 0.000 2.077 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 62 E C 1.819 178.414 176.600 -0.009 0.000 0.989 62 E CA 1.262 57.694 56.400 0.054 0.000 0.800 62 E CB -0.191 29.573 29.700 0.107 0.000 0.746 62 E HN 0.549 nan 8.360 nan 0.000 0.452 63 D N 0.161 120.552 120.400 -0.014 0.000 2.117 63 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 63 D C 1.728 177.919 176.300 -0.183 0.000 0.987 63 D CA 0.953 54.892 54.000 -0.102 0.000 0.829 63 D CB -0.250 40.431 40.800 -0.198 0.000 0.961 63 D HN 0.096 nan 8.370 nan 0.000 0.460 64 F N 1.304 121.165 119.950 -0.148 0.000 2.134 64 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 64 F C 2.650 178.336 175.800 -0.191 0.000 1.097 64 F CA 0.902 58.797 58.000 -0.176 0.000 1.264 64 F CB -0.325 38.570 39.000 -0.175 0.000 1.001 64 F HN -0.108 nan 8.300 nan 0.000 0.479 65 Q N -0.033 119.723 119.800 -0.074 0.000 2.124 65 Q HA -0.175 4.164 4.340 -0.000 0.000 0.202 65 Q C 2.408 178.380 176.000 -0.048 0.000 0.977 65 Q CA 1.030 56.763 55.803 -0.116 0.000 0.850 65 Q CB -0.488 28.117 28.738 -0.221 0.000 0.901 65 Q HN 0.327 nan 8.270 nan 0.000 0.429 66 R N 0.534 121.010 120.500 -0.040 0.000 2.193 66 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 66 R C 1.890 178.167 176.300 -0.039 0.000 1.110 66 R CA 0.595 56.681 56.100 -0.023 0.000 0.988 66 R CB -0.086 30.208 30.300 -0.010 0.000 0.871 66 R HN 0.274 nan 8.270 nan 0.000 0.458 67 L N -0.719 120.468 121.223 -0.061 0.000 2.592 67 L HA 0.161 4.500 4.340 -0.000 0.000 0.227 67 L C 1.035 177.813 176.870 -0.152 0.000 1.127 67 L CA 0.479 55.251 54.840 -0.113 0.000 0.884 67 L CB 0.262 42.230 42.059 -0.151 0.000 1.065 67 L HN 0.329 nan 8.230 nan 0.000 0.457 68 G N 0.429 109.186 108.800 -0.072 0.000 2.137 68 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 68 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 68 G C -0.048 174.863 174.900 0.019 0.000 1.002 68 G CA -0.002 45.081 45.100 -0.029 0.000 0.702 68 G HN 0.115 nan 8.290 nan 0.000 0.515 69 V N 0.588 120.514 119.914 0.019 0.000 2.459 69 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 69 V C -0.362 175.748 176.094 0.026 0.000 1.029 69 V CA -1.054 61.292 62.300 0.078 0.000 0.874 69 V CB 1.922 33.831 31.823 0.143 0.000 0.985 69 V HN 0.220 nan 8.190 nan 0.000 0.438 70 D N 3.299 123.696 120.400 -0.005 0.000 2.228 70 D HA 0.645 5.285 4.640 -0.000 0.000 0.247 70 D C -0.614 175.543 176.300 -0.238 0.000 0.995 70 D CA -0.224 53.735 54.000 -0.069 0.000 0.903 70 D CB 2.437 43.248 40.800 0.019 0.000 1.205 70 D HN 0.310 nan 8.370 nan 0.000 0.459 71 L N 1.851 122.935 121.223 -0.231 0.000 2.334 71 L HA 0.634 4.973 4.340 -0.000 0.000 0.276 71 L C -0.193 176.439 176.870 -0.397 0.000 1.014 71 L CA -0.804 53.755 54.840 -0.467 0.000 0.815 71 L CB 2.081 43.668 42.059 -0.787 0.000 1.268 71 L HN 0.215 nan 8.230 nan 0.000 0.428 72 I N 0.980 121.197 120.570 -0.588 0.000 2.649 72 I HA 0.584 4.753 4.170 -0.000 0.000 0.289 72 I C -0.262 175.300 176.117 -0.926 0.000 1.222 72 I CA -0.166 60.835 61.300 -0.499 0.000 1.046 72 I CB 1.898 39.714 38.000 -0.306 0.000 1.272 72 I HN 0.634 nan 8.210 nan 0.000 0.425 73 G N 6.336 114.633 108.800 -0.839 0.000 2.531 73 G HA2 0.717 4.677 3.960 -0.000 0.000 0.313 73 G HA3 0.717 4.677 3.960 -0.000 0.000 0.313 73 G C -1.667 173.034 174.900 -0.331 0.000 1.238 73 G CA -0.709 43.804 45.100 -0.978 0.000 0.994 73 G HN 0.683 nan 8.290 nan 0.000 0.493 74 L N -0.369 120.810 121.223 -0.073 0.000 2.513 74 L HA 0.696 5.036 4.340 -0.000 0.000 0.261 74 L C -0.770 176.234 176.870 0.222 0.000 0.945 74 L CA -0.540 54.343 54.840 0.072 0.000 0.848 74 L CB 2.116 44.210 42.059 0.058 0.000 1.334 74 L HN 0.759 nan 8.230 nan 0.000 0.407 75 S N 2.102 117.942 115.700 0.233 0.000 2.550 75 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 75 S C 0.358 175.103 174.600 0.241 0.000 1.145 75 S CA -0.471 57.894 58.200 0.275 0.000 0.852 75 S CB 1.926 65.307 63.200 0.302 0.000 1.119 75 S HN 0.445 nan 8.310 nan 0.000 0.465 76 V N 2.120 122.141 119.914 0.179 0.000 3.141 76 V HA 0.044 4.164 4.120 -0.000 0.000 0.265 76 V C 0.955 177.089 176.094 0.067 0.000 1.126 76 V CA 1.015 63.369 62.300 0.090 0.000 1.141 76 V CB -0.832 31.003 31.823 0.020 0.000 0.743 76 V HN 0.706 nan 8.190 nan 0.000 0.492 77 D N 0.833 121.310 120.400 0.129 0.000 2.358 77 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 77 D C 0.665 176.867 176.300 -0.163 0.000 1.163 77 D CA 0.354 54.383 54.000 0.047 0.000 0.945 77 D CB 1.380 42.254 40.800 0.124 0.000 1.152 77 D HN 0.413 nan 8.370 nan 0.000 0.451 78 S N -0.818 114.779 115.700 -0.171 0.000 2.624 78 S HA 0.080 4.550 4.470 -0.000 0.000 0.263 78 S C 1.578 175.842 174.600 -0.560 0.000 1.287 78 S CA -0.465 57.586 58.200 -0.249 0.000 0.990 78 S CB 1.038 64.242 63.200 0.006 0.000 0.950 78 S HN 0.329 nan 8.310 nan 0.000 0.561 79 V N -1.335 118.230 119.914 -0.582 0.000 2.515 79 V HA -0.040 4.079 4.120 -0.000 0.000 0.250 79 V C 1.897 177.774 176.094 -0.361 0.000 1.058 79 V CA 1.307 63.281 62.300 -0.544 0.000 1.064 79 V CB -1.642 29.858 31.823 -0.538 0.000 0.675 79 V HN 0.770 nan 8.190 nan 0.000 0.461 80 F N 1.859 121.783 119.950 -0.043 0.000 2.134 80 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 80 F C 2.830 178.684 175.800 0.089 0.000 1.097 80 F CA 1.775 59.793 58.000 0.030 0.000 1.264 80 F CB -1.342 37.672 39.000 0.024 0.000 1.001 80 F HN 0.089 nan 8.300 nan 0.000 0.479 81 S N -1.029 114.816 115.700 0.241 0.000 2.368 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 81 S C 1.815 176.605 174.600 0.317 0.000 1.030 81 S CA 1.375 59.755 58.200 0.300 0.000 0.999 81 S CB -0.528 62.813 63.200 0.235 0.000 0.844 81 S HN 0.363 nan 8.310 nan 0.000 0.459 82 H N 1.458 120.610 119.070 0.138 0.000 2.319 82 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 82 H C 2.036 177.430 175.328 0.110 0.000 1.097 82 H CA 1.246 57.369 56.048 0.126 0.000 1.285 82 H CB -0.713 29.085 29.762 0.060 0.000 1.368 82 H HN 0.389 nan 8.280 nan 0.000 0.495 83 I N 0.096 120.809 120.570 0.238 0.000 2.315 83 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 83 I C 2.238 178.477 176.117 0.204 0.000 1.117 83 I CA 0.860 62.266 61.300 0.176 0.000 1.404 83 I CB -0.125 37.967 38.000 0.153 0.000 1.071 83 I HN 0.054 nan 8.210 nan 0.000 0.419 84 K N 0.178 120.752 120.400 0.290 0.000 2.057 84 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 84 K C 1.797 178.654 176.600 0.429 0.000 1.050 84 K CA 1.279 57.800 56.287 0.389 0.000 0.935 84 K CB -0.662 32.136 32.500 0.497 0.000 0.715 84 K HN 0.383 nan 8.250 nan 0.000 0.439 85 W N 2.640 123.874 121.300 -0.110 0.000 2.355 85 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 85 W C 1.852 178.263 176.519 -0.180 0.000 1.206 85 W CA 1.377 58.337 57.345 -0.642 0.000 1.284 85 W CB -0.392 28.484 29.460 -0.972 0.000 1.145 85 W HN 0.011 nan 8.180 nan 0.000 0.502 86 K N -0.102 120.242 120.400 -0.093 0.000 2.103 86 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 86 K C 2.092 178.675 176.600 -0.027 0.000 1.048 86 K CA 1.877 58.047 56.287 -0.194 0.000 0.930 86 K CB -0.436 31.987 32.500 -0.129 0.000 0.716 86 K HN 0.303 nan 8.250 nan 0.000 0.444 87 E N -0.255 120.006 120.200 0.102 0.000 2.106 87 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 87 E C 1.819 178.534 176.600 0.192 0.000 0.984 87 E CA 1.015 57.491 56.400 0.126 0.000 0.806 87 E CB -0.161 29.637 29.700 0.163 0.000 0.750 87 E HN 0.434 nan 8.360 nan 0.000 0.458 88 W N 1.127 122.518 121.300 0.150 0.000 2.381 88 W HA -0.103 4.557 4.660 -0.000 0.000 0.301 88 W C 1.832 178.469 176.519 0.198 0.000 1.205 88 W CA 1.441 58.960 57.345 0.290 0.000 1.285 88 W CB -0.067 29.661 29.460 0.447 0.000 1.133 88 W HN 0.030 nan 8.180 nan 0.000 0.521 89 I N 0.431 121.250 120.570 0.414 0.000 2.226 89 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 89 I C 2.424 178.526 176.117 -0.025 0.000 1.100 89 I CA 1.946 63.371 61.300 0.208 0.000 1.374 89 I CB -0.708 37.276 38.000 -0.027 0.000 1.057 89 I HN 0.095 nan 8.210 nan 0.000 0.413 90 E N 1.081 121.250 120.200 -0.051 0.000 2.077 90 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 90 E C 2.364 178.870 176.600 -0.157 0.000 0.989 90 E CA 1.177 57.521 56.400 -0.092 0.000 0.800 90 E CB 0.062 29.718 29.700 -0.074 0.000 0.746 90 E HN 0.282 nan 8.360 nan 0.000 0.452 91 R N -0.787 119.575 120.500 -0.230 0.000 2.062 91 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 91 R C 2.149 178.091 176.300 -0.597 0.000 1.128 91 R CA 1.503 57.362 56.100 -0.401 0.000 0.960 91 R CB -0.026 29.989 30.300 -0.474 0.000 0.855 91 R HN 0.328 nan 8.270 nan 0.000 0.432 92 H N -1.011 117.718 119.070 -0.568 0.000 2.562 92 H HA 0.114 4.670 4.556 -0.000 0.000 0.267 92 H C 1.567 176.666 175.328 -0.383 0.000 0.959 92 H CA 0.920 56.589 56.048 -0.631 0.000 1.204 92 H CB 0.686 29.656 29.762 -1.321 0.000 1.430 92 H HN 0.269 nan 8.280 nan 0.000 0.545 93 I N -0.912 119.544 120.570 -0.189 0.000 4.187 93 I HA 0.120 4.289 4.170 -0.000 0.000 0.326 93 I C 1.163 177.246 176.117 -0.056 0.000 1.302 93 I CA 0.417 61.680 61.300 -0.062 0.000 1.196 93 I CB 0.905 38.920 38.000 0.026 0.000 1.095 93 I HN 0.206 nan 8.210 nan 0.000 0.411 94 G N 2.400 111.144 108.800 -0.093 0.000 2.198 94 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 94 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 94 G C -0.137 174.734 174.900 -0.048 0.000 1.042 94 G CA 0.085 45.140 45.100 -0.075 0.000 0.791 94 G HN 0.191 nan 8.290 nan 0.000 0.502 95 V N 0.160 120.047 119.914 -0.045 0.000 2.638 95 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 95 V C 0.488 176.546 176.094 -0.060 0.000 1.052 95 V CA -0.965 61.315 62.300 -0.033 0.000 0.885 95 V CB 1.890 33.713 31.823 0.000 0.000 0.999 95 V HN 0.508 nan 8.190 nan 0.000 0.424 96 R N 4.498 124.954 120.500 -0.074 0.000 2.254 96 R HA 0.480 4.820 4.340 -0.000 0.000 0.318 96 R C -0.863 175.337 176.300 -0.166 0.000 1.031 96 R CA -0.719 55.315 56.100 -0.110 0.000 0.905 96 R CB 0.824 31.063 30.300 -0.102 0.000 1.050 96 R HN 0.511 nan 8.270 nan 0.000 0.456 97 I N 8.345 128.775 120.570 -0.232 0.000 2.505 97 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 97 I C -1.269 174.566 176.117 -0.471 0.000 1.104 97 I CA -2.637 58.412 61.300 -0.419 0.000 1.387 97 I CB 1.240 38.934 38.000 -0.509 0.000 1.404 97 I HN 0.659 nan 8.210 nan 0.000 0.528 98 P HA 0.040 nan 4.420 nan 0.000 0.251 98 P C -0.142 177.026 177.300 -0.219 0.000 1.223 98 P CA 0.372 63.220 63.100 -0.420 0.000 0.796 98 P CB 0.112 31.396 31.700 -0.694 0.000 1.068 99 F N 0.472 120.378 119.950 -0.073 0.000 2.483 99 F HA 0.785 5.312 4.527 -0.000 0.000 0.329 99 F C -2.574 173.082 175.800 -0.240 0.000 1.064 99 F CA -3.768 54.211 58.000 -0.035 0.000 0.986 99 F CB -0.329 38.649 39.000 -0.036 0.000 1.218 99 F HN -0.325 nan 8.300 nan 0.000 0.484 100 P HA 0.303 nan 4.420 nan 0.000 0.274 100 P C -0.809 176.349 177.300 -0.236 0.000 1.237 100 P CA -0.026 62.648 63.100 -0.709 0.000 0.793 100 P CB 1.708 33.002 31.700 -0.677 0.000 0.977 101 I N 1.938 122.384 120.570 -0.207 0.000 2.478 101 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 101 I C 0.635 176.752 176.117 -0.000 0.000 1.042 101 I CA -1.076 60.152 61.300 -0.120 0.000 1.067 101 I CB 1.738 39.597 38.000 -0.234 0.000 1.233 101 I HN 0.163 nan 8.210 nan 0.000 0.431 102 I N 4.930 125.493 120.570 -0.012 0.000 2.618 102 I HA 0.153 4.322 4.170 -0.000 0.000 0.284 102 I C 0.786 177.038 176.117 0.225 0.000 1.146 102 I CA 0.186 61.516 61.300 0.050 0.000 1.425 102 I CB 0.887 38.892 38.000 0.009 0.000 1.383 102 I HN 0.651 nan 8.210 nan 0.000 0.562 103 A N 5.053 127.954 122.820 0.135 0.000 2.258 103 A HA 0.353 4.673 4.320 -0.000 0.000 0.316 103 A C -0.392 177.205 177.584 0.021 0.000 1.279 103 A CA -0.396 51.677 52.037 0.061 0.000 0.876 103 A CB 0.441 19.304 19.000 -0.229 0.000 1.170 103 A HN 0.692 nan 8.150 nan 0.000 0.520 104 D N 3.542 123.976 120.400 0.057 0.000 2.795 104 D HA 0.364 5.004 4.640 -0.000 0.000 0.335 104 D C -1.894 174.416 176.300 0.017 0.000 1.262 104 D CA -1.762 52.259 54.000 0.035 0.000 0.885 104 D CB 0.823 41.660 40.800 0.062 0.000 1.047 104 D HN 0.184 nan 8.370 nan 0.000 0.500 105 P HA -0.143 nan 4.420 nan 0.000 0.217 105 P C -0.104 177.189 177.300 -0.012 0.000 1.148 105 P CA 1.100 64.192 63.100 -0.014 0.000 0.834 105 P CB 0.242 31.932 31.700 -0.016 0.000 0.783 106 Q N -1.302 118.494 119.800 -0.006 0.000 2.333 106 Q HA 0.319 4.658 4.340 -0.000 0.000 0.268 106 Q C 1.051 177.052 176.000 0.003 0.000 1.007 106 Q CA -0.294 55.506 55.803 -0.006 0.000 0.810 106 Q CB 1.357 30.093 28.738 -0.003 0.000 1.264 106 Q HN 0.043 nan 8.270 nan 0.000 0.452 107 G N 2.446 111.248 108.800 0.003 0.000 2.944 107 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.200 107 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.200 107 G C 1.047 175.960 174.900 0.022 0.000 1.188 107 G CA 1.039 46.151 45.100 0.019 0.000 0.897 107 G HN 0.612 nan 8.290 nan 0.000 0.514 108 T N 0.345 114.907 114.554 0.014 0.000 2.620 108 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 108 T C 2.501 177.210 174.700 0.015 0.000 1.044 108 T CA 1.680 63.787 62.100 0.012 0.000 1.161 108 T CB -0.213 68.659 68.868 0.007 0.000 0.862 108 T HN 0.200 nan 8.240 nan 0.000 0.438 109 V N 1.378 121.305 119.914 0.022 0.000 2.407 109 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 109 V C 2.875 178.991 176.094 0.036 0.000 1.041 109 V CA 1.305 63.620 62.300 0.025 0.000 1.040 109 V CB -1.301 30.543 31.823 0.036 0.000 0.671 109 V HN 0.540 nan 8.190 nan 0.000 0.455 110 A N 0.495 123.349 122.820 0.056 0.000 1.865 110 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 110 A C 2.401 180.033 177.584 0.080 0.000 1.191 110 A CA 2.143 54.230 52.037 0.083 0.000 0.623 110 A CB -0.558 18.492 19.000 0.084 0.000 0.826 110 A HN 0.490 nan 8.150 nan 0.000 0.444 111 R N -1.388 119.145 120.500 0.055 0.000 2.083 111 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 111 R C 2.421 178.742 176.300 0.034 0.000 1.137 111 R CA 1.584 57.713 56.100 0.048 0.000 0.951 111 R CB -0.327 29.992 30.300 0.031 0.000 0.851 111 R HN 0.427 nan 8.270 nan 0.000 0.434 112 R N 1.271 121.778 120.500 0.011 0.000 2.159 112 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 112 R C 1.430 177.704 176.300 -0.044 0.000 1.131 112 R CA 1.356 57.443 56.100 -0.021 0.000 0.982 112 R CB -0.260 30.018 30.300 -0.037 0.000 0.868 112 R HN 0.241 nan 8.270 nan 0.000 0.453 113 L N -0.982 120.234 121.223 -0.011 0.000 2.667 113 L HA 0.333 4.673 4.340 -0.000 0.000 0.232 113 L C 0.792 177.776 176.870 0.190 0.000 1.138 113 L CA 0.183 55.028 54.840 0.007 0.000 0.921 113 L CB 0.252 42.271 42.059 -0.067 0.000 1.180 113 L HN 0.440 nan 8.230 nan 0.000 0.487 114 G N 1.013 109.897 108.800 0.140 0.000 2.305 114 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 114 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 114 G C 0.591 175.658 174.900 0.278 0.000 1.036 114 G CA 0.286 45.487 45.100 0.167 0.000 0.887 114 G HN 0.394 nan 8.290 nan 0.000 0.505 115 L N -1.315 120.064 121.223 0.260 0.000 2.592 115 L HA 0.309 4.648 4.340 -0.000 0.000 0.227 115 L C 1.098 178.072 176.870 0.174 0.000 1.127 115 L CA -0.246 54.748 54.840 0.257 0.000 0.884 115 L CB 0.247 42.458 42.059 0.253 0.000 1.065 115 L HN 0.217 nan 8.230 nan 0.000 0.457 116 L N 0.502 121.846 121.223 0.201 0.000 2.389 116 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 116 L C 0.580 177.596 176.870 0.243 0.000 1.167 116 L CA 0.184 55.123 54.840 0.166 0.000 1.045 116 L CB -0.539 41.585 42.059 0.108 0.000 1.351 116 L HN 0.122 nan 8.230 nan 0.000 0.419 117 H N 0.947 120.044 119.070 0.044 0.000 2.294 117 H HA 0.325 4.880 4.556 -0.000 0.000 0.318 117 H C 0.704 176.044 175.328 0.020 0.000 1.644 117 H CA -0.285 55.770 56.048 0.012 0.000 1.466 117 H CB 0.854 30.615 29.762 -0.001 0.000 1.735 117 H HN 0.495 nan 8.280 nan 0.000 0.676 118 A N 0.014 122.928 122.820 0.157 0.000 2.275 118 A HA -0.024 4.295 4.320 -0.000 0.000 0.212 118 A C 1.717 179.350 177.584 0.082 0.000 1.201 118 A CA 0.216 52.301 52.037 0.080 0.000 0.843 118 A CB -0.180 18.839 19.000 0.032 0.000 0.873 118 A HN 0.738 nan 8.150 nan 0.000 0.492 119 E N -0.010 120.256 120.200 0.109 0.000 2.478 119 E HA 0.054 4.404 4.350 -0.000 0.000 0.198 119 E C -0.850 175.795 176.600 0.076 0.000 1.046 119 E CA 0.421 56.872 56.400 0.084 0.000 0.870 119 E CB 0.079 29.832 29.700 0.089 0.000 0.818 119 E HN 0.370 nan 8.360 nan 0.000 0.527 120 S N -1.100 114.652 115.700 0.087 0.000 2.679 120 S HA 0.250 4.719 4.470 -0.000 0.000 0.326 120 S C -0.926 173.734 174.600 0.100 0.000 0.851 120 S CA -0.442 57.812 58.200 0.090 0.000 0.787 120 S CB 0.992 64.253 63.200 0.100 0.000 1.027 120 S HN 0.322 nan 8.310 nan 0.000 0.496 121 A N 2.127 124.995 122.820 0.080 0.000 2.448 121 A HA 0.644 4.964 4.320 -0.000 0.000 0.239 121 A C 1.435 179.061 177.584 0.070 0.000 1.080 121 A CA 0.993 53.068 52.037 0.063 0.000 0.779 121 A CB -0.501 18.525 19.000 0.044 0.000 1.026 121 A HN 2.401 nan 8.150 nan 0.000 0.499 122 T N -1.597 112.973 114.554 0.027 0.000 6.387 122 T HA -0.235 4.115 4.350 -0.000 0.000 0.290 122 T C 0.014 174.621 174.700 -0.154 0.000 1.901 122 T CA 1.931 63.993 62.100 -0.063 0.000 3.035 122 T CB -2.465 66.333 68.868 -0.116 0.000 1.917 122 T HN 1.491 nan 8.240 nan 0.000 1.121 123 H N 0.385 119.483 119.070 0.047 0.000 3.224 123 H HA 0.367 4.923 4.556 -0.000 0.000 0.331 123 H C -0.080 175.283 175.328 0.058 0.000 1.002 123 H CA -0.096 55.982 56.048 0.051 0.000 1.473 123 H CB 1.798 31.584 29.762 0.040 0.000 1.830 123 H HN 0.317 nan 8.280 nan 0.000 0.485 124 T N 2.929 117.590 114.554 0.179 0.000 2.923 124 T HA 0.041 4.390 4.350 -0.000 0.000 0.304 124 T C 1.250 176.012 174.700 0.103 0.000 1.044 124 T CA 0.021 62.202 62.100 0.134 0.000 1.141 124 T CB 0.407 69.363 68.868 0.146 0.000 1.023 124 T HN 0.174 nan 8.240 nan 0.000 0.533 125 V N 3.458 123.388 119.914 0.026 0.000 3.566 125 V HA 0.079 4.199 4.120 -0.000 0.000 0.301 125 V C 1.310 177.421 176.094 0.028 0.000 1.105 125 V CA -0.139 62.132 62.300 -0.048 0.000 1.142 125 V CB 0.215 31.813 31.823 -0.374 0.000 1.107 125 V HN 0.746 nan 8.190 nan 0.000 0.481 126 R N 0.973 121.494 120.500 0.035 0.000 4.680 126 R HA 0.303 4.643 4.340 -0.000 0.000 0.222 126 R C 0.337 176.648 176.300 0.018 0.000 1.803 126 R CA -0.038 56.081 56.100 0.030 0.000 1.560 126 R CB -0.673 29.672 30.300 0.074 0.000 1.412 126 R HN 0.913 nan 8.270 nan 0.000 0.815 127 G N 0.477 109.286 108.800 0.016 0.000 2.444 127 G HA2 0.419 4.379 3.960 -0.000 0.000 0.268 127 G HA3 0.419 4.379 3.960 -0.000 0.000 0.268 127 G C -0.983 173.834 174.900 -0.137 0.000 1.203 127 G CA -0.362 44.640 45.100 -0.163 0.000 0.835 127 G HN 0.210 nan 8.290 nan 0.000 0.543 128 V N 1.876 121.560 119.914 -0.383 0.000 2.569 128 V HA 0.419 4.538 4.120 -0.000 0.000 0.301 128 V C -1.190 174.728 176.094 -0.293 0.000 1.044 128 V CA -0.631 61.578 62.300 -0.151 0.000 0.874 128 V CB 1.296 33.051 31.823 -0.114 0.000 1.002 128 V HN 0.586 nan 8.190 nan 0.000 0.424 129 F N 4.772 124.696 119.950 -0.043 0.000 2.458 129 F HA 0.631 5.158 4.527 -0.000 0.000 0.336 129 F C 0.222 175.954 175.800 -0.112 0.000 1.114 129 F CA -0.831 57.148 58.000 -0.035 0.000 0.987 129 F CB 1.615 40.675 39.000 0.100 0.000 1.130 129 F HN 0.230 nan 8.300 nan 0.000 0.458 130 I N 4.559 125.151 120.570 0.037 0.000 2.328 130 I HA 0.374 4.543 4.170 -0.000 0.000 0.287 130 I C -0.897 175.123 176.117 -0.162 0.000 1.012 130 I CA -0.729 60.556 61.300 -0.026 0.000 1.195 130 I CB 1.173 39.224 38.000 0.085 0.000 1.350 130 I HN 0.210 nan 8.210 nan 0.000 0.464 131 V N 5.390 125.025 119.914 -0.465 0.000 2.483 131 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 131 V C -0.128 175.516 176.094 -0.750 0.000 1.035 131 V CA -0.710 61.200 62.300 -0.650 0.000 0.896 131 V CB 1.888 32.991 31.823 -1.200 0.000 0.986 131 V HN 0.764 nan 8.190 nan 0.000 0.447 132 D N 3.940 123.767 120.400 -0.955 0.000 2.478 132 D HA 0.387 5.027 4.640 -0.000 0.000 0.269 132 D C 1.050 176.869 176.300 -0.801 0.000 1.232 132 D CA -0.144 52.848 54.000 -1.680 0.000 1.059 132 D CB 1.107 40.849 40.800 -1.763 0.000 1.104 132 D HN 0.512 nan 8.370 nan 0.000 0.566 133 A N -0.761 121.677 122.820 -0.636 0.000 2.248 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.210 133 A C 1.503 179.054 177.584 -0.056 0.000 1.174 133 A CA 0.808 52.794 52.037 -0.085 0.000 0.750 133 A CB -0.840 18.256 19.000 0.160 0.000 0.780 133 A HN 0.597 nan 8.150 nan 0.000 0.478 134 R N -2.084 118.336 120.500 -0.134 0.000 2.546 134 R HA 0.415 4.755 4.340 -0.000 0.000 0.320 134 R C 0.903 177.182 176.300 -0.036 0.000 1.021 134 R CA 0.437 56.505 56.100 -0.055 0.000 1.088 134 R CB -0.532 29.739 30.300 -0.049 0.000 1.278 134 R HN 0.585 nan 8.270 nan 0.000 0.557 135 G N 0.860 109.631 108.800 -0.048 0.000 2.147 135 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 135 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 135 G C -0.084 174.819 174.900 0.004 0.000 1.005 135 G CA 0.186 45.305 45.100 0.033 0.000 0.713 135 G HN 0.189 nan 8.290 nan 0.000 0.515 136 V N 1.577 121.421 119.914 -0.116 0.000 2.407 136 V HA 0.460 4.580 4.120 -0.000 0.000 0.278 136 V C 1.125 177.140 176.094 -0.131 0.000 1.037 136 V CA -0.792 61.450 62.300 -0.096 0.000 0.900 136 V CB 1.571 33.325 31.823 -0.116 0.000 0.983 136 V HN 0.316 nan 8.190 nan 0.000 0.459 137 I N 6.306 126.867 120.570 -0.014 0.000 2.505 137 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 137 I C 1.272 177.372 176.117 -0.028 0.000 1.104 137 I CA 0.071 61.388 61.300 0.027 0.000 1.387 137 I CB 0.374 38.468 38.000 0.157 0.000 1.404 137 I HN 0.602 nan 8.210 nan 0.000 0.528 138 R N 3.546 124.007 120.500 -0.064 0.000 2.307 138 R HA 0.316 4.656 4.340 -0.000 0.000 0.200 138 R C 0.048 176.349 176.300 0.002 0.000 0.893 138 R CA 0.311 56.383 56.100 -0.047 0.000 1.042 138 R CB 0.668 30.917 30.300 -0.085 0.000 1.059 138 R HN 0.611 nan 8.270 nan 0.000 0.530 142 Y N 1.723 122.108 120.300 0.143 0.000 2.681 142 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 142 Y C -0.407 175.602 175.900 0.181 0.000 1.029 142 Y CA -0.456 57.718 58.100 0.123 0.000 1.279 142 Y CB 0.984 39.505 38.460 0.101 0.000 1.096 142 Y HN 0.311 nan 8.280 nan 0.000 0.580 143 Y N 4.411 124.747 120.300 0.060 0.000 2.300 143 Y HA 0.323 4.873 4.550 -0.000 0.000 0.328 143 Y C -1.602 174.334 175.900 0.059 0.000 1.270 143 Y CA -2.040 56.089 58.100 0.048 0.000 1.352 143 Y CB 0.811 39.279 38.460 0.013 0.000 1.286 143 Y HN 0.322 nan 8.280 nan 0.000 0.536 147 L N 2.260 123.549 121.223 0.110 0.000 2.372 147 L HA 0.732 5.072 4.340 -0.000 0.000 0.274 147 L C 0.125 177.105 176.870 0.183 0.000 0.988 147 L CA 0.168 55.091 54.840 0.138 0.000 0.833 147 L CB 1.247 43.389 42.059 0.138 0.000 1.236 147 L HN 0.210 nan 8.230 nan 0.000 0.410 148 G N 4.792 113.670 108.800 0.130 0.000 2.491 148 G HA2 0.254 4.213 3.960 -0.000 0.000 0.242 148 G HA3 0.254 4.213 3.960 -0.000 0.000 0.242 148 G C 0.184 175.093 174.900 0.015 0.000 1.266 148 G CA -0.425 44.721 45.100 0.075 0.000 0.844 148 G HN 0.724 nan 8.290 nan 0.000 0.571 149 R N -0.079 120.295 120.500 -0.210 0.000 2.774 149 R HA 0.216 4.556 4.340 -0.000 0.000 0.269 149 R C 0.043 176.164 176.300 -0.299 0.000 1.068 149 R CA -0.410 55.365 56.100 -0.542 0.000 1.180 149 R CB 0.623 30.520 30.300 -0.671 0.000 1.077 149 R HN 0.345 nan 8.270 nan 0.000 0.513 150 L N 3.153 124.218 121.223 -0.264 0.000 2.313 150 L HA 0.148 4.488 4.340 -0.000 0.000 0.273 150 L C 0.635 177.360 176.870 -0.241 0.000 1.028 150 L CA -0.283 54.467 54.840 -0.150 0.000 0.871 150 L CB 1.381 43.430 42.059 -0.016 0.000 1.242 150 L HN 0.580 nan 8.230 nan 0.000 0.434 151 V N 3.028 122.732 119.914 -0.350 0.000 2.594 151 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 151 V C 1.769 177.691 176.094 -0.286 0.000 1.069 151 V CA 1.400 63.436 62.300 -0.440 0.000 1.082 151 V CB -0.453 30.949 31.823 -0.702 0.000 0.680 151 V HN 0.709 nan 8.190 nan 0.000 0.469 152 D N 0.067 120.328 120.400 -0.232 0.000 2.264 152 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 152 D C 2.178 178.379 176.300 -0.165 0.000 0.966 152 D CA 1.285 55.151 54.000 -0.224 0.000 0.864 152 D CB 0.101 40.832 40.800 -0.115 0.000 0.933 152 D HN 0.588 nan 8.370 nan 0.000 0.499 153 E N 1.029 121.169 120.200 -0.100 0.000 2.107 153 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 153 E C 2.102 178.683 176.600 -0.031 0.000 0.982 153 E CA 0.561 56.943 56.400 -0.031 0.000 0.809 153 E CB -0.297 29.409 29.700 0.010 0.000 0.756 153 E HN 0.245 nan 8.360 nan 0.000 0.459 154 I N 0.359 120.898 120.570 -0.052 0.000 2.361 154 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 154 I C 2.217 178.326 176.117 -0.012 0.000 1.133 154 I CA 0.873 62.192 61.300 0.032 0.000 1.413 154 I CB -0.303 37.780 38.000 0.138 0.000 1.073 154 I HN 0.190 nan 8.210 nan 0.000 0.424 155 L N 0.234 121.294 121.223 -0.271 0.000 2.072 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 155 L C 2.823 179.565 176.870 -0.214 0.000 1.079 155 L CA 1.106 55.592 54.840 -0.590 0.000 0.752 155 L CB -0.465 40.746 42.059 -1.414 0.000 0.906 155 L HN 0.170 nan 8.230 nan 0.000 0.436 156 R N 0.518 121.010 120.500 -0.014 0.000 2.081 156 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 156 R C 2.307 178.705 176.300 0.162 0.000 1.131 156 R CA 1.546 57.782 56.100 0.227 0.000 0.960 156 R CB -0.258 30.157 30.300 0.192 0.000 0.856 156 R HN 0.279 nan 8.270 nan 0.000 0.436 157 I N 0.156 120.781 120.570 0.092 0.000 2.099 157 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 157 I C 2.305 178.465 176.117 0.072 0.000 1.066 157 I CA 1.350 62.704 61.300 0.090 0.000 1.324 157 I CB -0.282 37.769 38.000 0.086 0.000 1.037 157 I HN 0.043 nan 8.210 nan 0.000 0.401 158 V N 0.881 120.819 119.914 0.039 0.000 2.332 158 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 158 V C 2.487 178.485 176.094 -0.161 0.000 1.055 158 V CA 2.034 64.288 62.300 -0.078 0.000 1.038 158 V CB -0.714 31.039 31.823 -0.116 0.000 0.651 158 V HN 0.378 nan 8.190 nan 0.000 0.450 159 K N 1.285 121.668 120.400 -0.029 0.000 2.002 159 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 159 K C 2.080 178.670 176.600 -0.018 0.000 1.048 159 K CA 1.962 58.263 56.287 0.023 0.000 0.930 159 K CB -0.821 31.817 32.500 0.229 0.000 0.714 159 K HN 0.362 nan 8.250 nan 0.000 0.438 160 A N 0.278 123.105 122.820 0.012 0.000 1.933 160 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 160 A C 2.063 179.549 177.584 -0.162 0.000 1.175 160 A CA 1.372 53.298 52.037 -0.184 0.000 0.628 160 A CB -0.630 18.303 19.000 -0.111 0.000 0.814 160 A HN 0.306 nan 8.150 nan 0.000 0.444 161 L N -0.037 121.160 121.223 -0.043 0.000 2.046 161 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 161 L C 2.348 179.246 176.870 0.046 0.000 1.077 161 L CA 1.880 56.752 54.840 0.052 0.000 0.747 161 L CB -0.557 41.642 42.059 0.233 0.000 0.896 161 L HN 0.346 nan 8.230 nan 0.000 0.432 162 K N -1.069 119.284 120.400 -0.078 0.000 2.103 162 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 162 K C 2.113 178.679 176.600 -0.057 0.000 1.052 162 K CA 0.904 57.140 56.287 -0.086 0.000 0.945 162 K CB -0.181 32.163 32.500 -0.259 0.000 0.722 162 K HN 0.273 nan 8.250 nan 0.000 0.443 163 L N 0.217 121.375 121.223 -0.108 0.000 2.083 163 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 163 L C 2.464 179.262 176.870 -0.119 0.000 1.083 163 L CA 1.272 56.036 54.840 -0.126 0.000 0.752 163 L CB -0.736 41.183 42.059 -0.233 0.000 0.899 163 L HN 0.337 nan 8.230 nan 0.000 0.433 164 G N -0.375 108.346 108.800 -0.132 0.000 2.480 164 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 164 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 164 G C 1.087 175.969 174.900 -0.029 0.000 1.200 164 G CA 0.983 46.025 45.100 -0.097 0.000 0.782 164 G HN 0.285 nan 8.290 nan 0.000 0.554 165 D N 0.399 120.810 120.400 0.018 0.000 2.158 165 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 165 D C 2.968 179.292 176.300 0.040 0.000 0.995 165 D CA 1.729 55.763 54.000 0.055 0.000 0.846 165 D CB -0.189 40.689 40.800 0.130 0.000 0.941 165 D HN 0.478 nan 8.370 nan 0.000 0.456 166 S N -0.833 114.881 115.700 0.023 0.000 2.456 166 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 166 S C 1.843 176.451 174.600 0.013 0.000 1.035 166 S CA 0.016 58.229 58.200 0.022 0.000 0.940 166 S CB -0.171 63.039 63.200 0.017 0.000 0.799 166 S HN 0.196 nan 8.310 nan 0.000 0.508 167 L N 0.725 121.946 121.223 -0.003 0.000 2.592 167 L HA 0.340 4.680 4.340 -0.000 0.000 0.227 167 L C 0.070 176.943 176.870 0.005 0.000 1.127 167 L CA -0.151 54.691 54.840 0.002 0.000 0.884 167 L CB -0.420 41.631 42.059 -0.013 0.000 1.065 167 L HN 0.184 nan 8.230 nan 0.000 0.457 168 K N 1.828 122.229 120.400 0.003 0.000 3.419 168 K HA -0.165 4.155 4.320 -0.000 0.000 0.272 168 K C -0.409 176.186 176.600 -0.010 0.000 0.973 168 K CA 0.560 56.850 56.287 0.005 0.000 0.749 168 K CB -0.964 31.549 32.500 0.022 0.000 1.403 168 K HN 0.319 nan 8.250 nan 0.000 0.456 169 R N -0.707 119.771 120.500 -0.036 0.000 2.855 169 R HA 0.711 5.050 4.340 -0.000 0.000 0.266 169 R C -0.571 175.681 176.300 -0.080 0.000 1.034 169 R CA -0.557 55.508 56.100 -0.058 0.000 0.944 169 R CB 1.948 32.204 30.300 -0.074 0.000 1.219 169 R HN 0.231 nan 8.270 nan 0.000 0.474 170 A N 0.844 123.613 122.820 -0.086 0.000 2.320 170 A HA 0.664 4.984 4.320 -0.000 0.000 0.334 170 A C -0.605 176.895 177.584 -0.140 0.000 1.147 170 A CA -0.628 51.352 52.037 -0.095 0.000 0.820 170 A CB 1.354 20.309 19.000 -0.075 0.000 1.218 170 A HN 0.302 nan 8.150 nan 0.000 0.482 171 V N 3.266 123.090 119.914 -0.150 0.000 2.370 171 V HA 0.407 4.526 4.120 -0.000 0.000 0.283 171 V C -1.941 174.110 176.094 -0.072 0.000 1.023 171 V CA -1.297 60.886 62.300 -0.195 0.000 0.857 171 V CB 0.958 32.630 31.823 -0.252 0.000 0.985 171 V HN 0.909 nan 8.190 nan 0.000 0.443 172 P HA 0.226 nan 4.420 nan 0.000 0.271 172 P C -0.174 177.176 177.300 0.084 0.000 1.233 172 P CA -0.216 62.900 63.100 0.027 0.000 0.789 172 P CB 0.715 32.445 31.700 0.049 0.000 0.951 173 A N 1.680 124.525 122.820 0.042 0.000 2.546 173 A HA 0.063 4.383 4.320 -0.000 0.000 0.243 173 A C 0.739 178.365 177.584 0.071 0.000 1.063 173 A CA 0.458 52.524 52.037 0.048 0.000 0.757 173 A CB -0.865 18.148 19.000 0.022 0.000 0.991 173 A HN 0.724 nan 8.150 nan 0.000 0.503 174 D N -0.625 119.822 120.400 0.078 0.000 3.076 174 D HA -0.176 4.464 4.640 -0.000 0.000 0.218 174 D C -0.242 176.099 176.300 0.068 0.000 1.156 174 D CA 1.509 55.541 54.000 0.054 0.000 0.921 174 D CB -1.890 38.915 40.800 0.009 0.000 1.113 174 D HN 0.805 nan 8.370 nan 0.000 0.418 175 W N 2.923 124.205 121.300 -0.029 0.000 2.193 175 W HA 0.208 4.868 4.660 -0.000 0.000 0.338 175 W C -1.516 174.986 176.519 -0.027 0.000 1.310 175 W CA -0.777 56.549 57.345 -0.032 0.000 1.243 175 W CB 0.547 29.991 29.460 -0.027 0.000 1.165 175 W HN -0.117 nan 8.180 nan 0.000 0.566 176 P HA 0.067 nan 4.420 nan 0.000 0.254 176 P C -0.523 176.386 177.300 -0.652 0.000 1.494 176 P CA 0.379 62.507 63.100 -1.620 0.000 0.961 176 P CB 0.273 30.805 31.700 -1.947 0.000 1.493 177 N N 0.903 119.386 118.700 -0.361 0.000 2.535 177 N HA 0.073 4.813 4.740 -0.000 0.000 0.294 177 N C -0.020 175.416 175.510 -0.124 0.000 1.408 177 N CA -0.268 52.656 53.050 -0.211 0.000 0.927 177 N CB -0.259 38.128 38.487 -0.168 0.000 1.276 177 N HN 0.168 nan 8.380 nan 0.000 0.505 178 N N 0.683 119.324 118.700 -0.098 0.000 2.492 178 N HA -0.014 4.726 4.740 -0.000 0.000 0.260 178 N C 1.052 176.518 175.510 -0.073 0.000 1.215 178 N CA 0.260 53.280 53.050 -0.051 0.000 0.923 178 N CB 0.978 39.455 38.487 -0.016 0.000 1.092 178 N HN 0.114 nan 8.380 nan 0.000 0.448 179 E N 1.802 121.969 120.200 -0.055 0.000 2.150 179 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 179 E C 1.059 177.613 176.600 -0.078 0.000 0.985 179 E CA 0.996 57.362 56.400 -0.057 0.000 0.814 179 E CB 0.073 29.751 29.700 -0.036 0.000 0.752 179 E HN 0.657 nan 8.360 nan 0.000 0.466 180 I N 0.316 120.830 120.570 -0.093 0.000 2.556 180 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 180 I C 2.166 178.104 176.117 -0.299 0.000 1.105 180 I CA 0.716 61.927 61.300 -0.147 0.000 1.436 180 I CB 0.106 38.046 38.000 -0.099 0.000 1.139 180 I HN 0.107 nan 8.210 nan 0.000 0.438 181 I N -2.415 117.929 120.570 -0.378 0.000 4.154 181 I HA 0.545 4.715 4.170 -0.000 0.000 0.334 181 I C 1.243 177.139 176.117 -0.368 0.000 1.371 181 I CA 0.182 61.058 61.300 -0.708 0.000 1.110 181 I CB 0.287 37.513 38.000 -1.290 0.000 1.085 181 I HN 0.259 nan 8.210 nan 0.000 0.398 182 G N 3.832 112.521 108.800 -0.185 0.000 2.595 182 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.297 182 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.297 182 G C 0.634 175.487 174.900 -0.078 0.000 1.181 182 G CA 0.688 45.721 45.100 -0.110 0.000 0.963 182 G HN 0.724 nan 8.290 nan 0.000 0.541 183 E N 1.680 121.872 120.200 -0.014 0.000 2.476 183 E HA 0.427 4.777 4.350 -0.000 0.000 0.196 183 E C 1.247 178.114 176.600 0.445 0.000 1.029 183 E CA 0.262 56.712 56.400 0.083 0.000 0.896 183 E CB 0.214 29.912 29.700 -0.004 0.000 1.012 183 E HN 0.918 nan 8.360 nan 0.000 0.475 184 G N 1.569 110.530 108.800 0.269 0.000 2.554 184 G HA2 0.303 4.262 3.960 -0.000 0.000 0.238 184 G HA3 0.303 4.262 3.960 -0.000 0.000 0.238 184 G C -0.377 174.699 174.900 0.292 0.000 1.259 184 G CA -0.318 44.989 45.100 0.344 0.000 0.843 184 G HN 0.126 nan 8.290 nan 0.000 0.582 185 L N 0.727 122.093 121.223 0.238 0.000 2.346 185 L HA 0.456 4.796 4.340 -0.000 0.000 0.274 185 L C 0.041 176.979 176.870 0.113 0.000 1.007 185 L CA -0.837 54.036 54.840 0.056 0.000 0.818 185 L CB 2.083 44.111 42.059 -0.052 0.000 1.284 185 L HN 0.344 nan 8.230 nan 0.000 0.424 186 I N 2.197 122.785 120.570 0.030 0.000 2.428 186 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 186 I C -0.061 176.040 176.117 -0.028 0.000 1.019 186 I CA -0.586 60.739 61.300 0.042 0.000 1.351 186 I CB 1.700 39.670 38.000 -0.049 0.000 1.412 186 I HN 0.206 nan 8.210 nan 0.000 0.513 187 V N 8.049 127.920 119.914 -0.073 0.000 2.555 187 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 187 V C -2.046 174.020 176.094 -0.046 0.000 1.044 187 V CA -1.494 60.725 62.300 -0.135 0.000 1.026 187 V CB 0.474 32.081 31.823 -0.360 0.000 0.981 187 V HN 0.609 nan 8.190 nan 0.000 0.480 188 P HA 0.167 nan 4.420 nan 0.000 0.264 188 P C -2.477 174.863 177.300 0.066 0.000 1.193 188 P CA -0.777 62.334 63.100 0.019 0.000 0.763 188 P CB -0.236 31.478 31.700 0.023 0.000 0.810 189 P HA 0.108 nan 4.420 nan 0.000 0.267 189 P C -2.387 175.047 177.300 0.222 0.000 1.200 189 P CA -0.866 62.349 63.100 0.193 0.000 0.772 189 P CB -0.925 30.887 31.700 0.186 0.000 0.855 190 P HA 0.111 nan 4.420 nan 0.000 0.271 190 P C 0.476 177.924 177.300 0.247 0.000 1.216 190 P CA 0.025 63.285 63.100 0.266 0.000 0.776 190 P CB 0.210 32.096 31.700 0.311 0.000 0.881 191 T N -2.801 111.836 114.554 0.139 0.000 3.129 191 T HA 0.237 4.587 4.350 -0.000 0.000 0.267 191 T C 0.273 175.006 174.700 0.054 0.000 1.018 191 T CA -0.168 61.997 62.100 0.107 0.000 0.903 191 T CB -0.615 68.299 68.868 0.076 0.000 1.067 191 T HN 0.521 nan 8.240 nan 0.000 0.549 192 T N -2.121 112.446 114.554 0.021 0.000 2.916 192 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 192 T C 0.551 175.190 174.700 -0.102 0.000 1.119 192 T CA -0.778 61.304 62.100 -0.029 0.000 1.008 192 T CB 2.446 71.305 68.868 -0.014 0.000 1.129 192 T HN -0.039 nan 8.240 nan 0.000 0.480 193 E N 0.810 120.931 120.200 -0.132 0.000 2.086 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.205 193 E C 1.218 177.720 176.600 -0.162 0.000 1.027 193 E CA 2.094 58.377 56.400 -0.195 0.000 0.830 193 E CB -0.032 29.587 29.700 -0.135 0.000 0.751 193 E HN 0.677 nan 8.360 nan 0.000 0.456 194 D N 0.064 120.409 120.400 -0.091 0.000 2.123 194 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 194 D C 2.028 178.301 176.300 -0.045 0.000 0.992 194 D CA 1.070 55.035 54.000 -0.060 0.000 0.833 194 D CB -0.240 40.541 40.800 -0.033 0.000 0.954 194 D HN 0.283 nan 8.370 nan 0.000 0.455 195 Q N 0.167 119.949 119.800 -0.030 0.000 2.124 195 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 195 Q C 2.182 178.194 176.000 0.019 0.000 0.977 195 Q CA 1.304 57.116 55.803 0.015 0.000 0.850 195 Q CB -0.099 28.667 28.738 0.046 0.000 0.901 195 Q HN 0.213 nan 8.270 nan 0.000 0.429 196 A N 0.977 123.751 122.820 -0.077 0.000 2.015 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 196 A C 1.950 179.480 177.584 -0.090 0.000 1.163 196 A CA 1.092 53.047 52.037 -0.138 0.000 0.646 196 A CB -0.235 18.303 19.000 -0.770 0.000 0.806 196 A HN 0.185 nan 8.150 nan 0.000 0.448 197 R N -0.846 119.593 120.500 -0.102 0.000 2.075 197 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 197 R C 2.503 178.804 176.300 0.002 0.000 1.114 197 R CA 0.983 57.051 56.100 -0.054 0.000 0.972 197 R CB -0.349 29.913 30.300 -0.062 0.000 0.869 197 R HN 0.478 nan 8.270 nan 0.000 0.437 198 A N 1.349 124.175 122.820 0.010 0.000 1.933 198 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 198 A C 1.506 179.125 177.584 0.058 0.000 1.175 198 A CA 0.763 52.816 52.037 0.027 0.000 0.628 198 A CB -0.318 18.699 19.000 0.028 0.000 0.814 198 A HN 0.173 nan 8.150 nan 0.000 0.444 202 S N 0.901 116.594 115.700 -0.012 0.000 6.084 202 S HA 0.441 4.910 4.470 -0.000 0.000 0.113 202 S C 0.532 175.095 174.600 -0.062 0.000 1.162 202 S CA 0.066 58.241 58.200 -0.041 0.000 1.406 202 S CB 0.933 64.103 63.200 -0.051 0.000 1.969 202 S HN 0.885 nan 8.310 nan 0.000 0.555 203 G N 1.665 110.414 108.800 -0.085 0.000 2.330 203 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.125 203 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.125 203 G C 0.244 175.036 174.900 -0.180 0.000 1.060 203 G CA 0.183 45.226 45.100 -0.094 0.000 0.743 203 G HN 0.232 nan 8.290 nan 0.000 0.480 204 Q N -0.934 118.699 119.800 -0.279 0.000 2.119 204 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 204 Q C 0.200 175.715 176.000 -0.809 0.000 0.972 204 Q CA 1.537 56.919 55.803 -0.703 0.000 0.847 204 Q CB 0.042 28.223 28.738 -0.927 0.000 0.903 204 Q HN 0.967 nan 8.270 nan 0.000 0.433 205 Y N -2.057 118.170 120.300 -0.122 0.000 2.452 205 Y HA 0.287 4.837 4.550 -0.000 0.000 0.323 205 Y C -0.540 175.155 175.900 -0.343 0.000 1.244 205 Y CA -1.617 56.350 58.100 -0.221 0.000 1.158 205 Y CB 0.178 38.515 38.460 -0.204 0.000 1.332 205 Y HN -0.209 nan 8.280 nan 0.000 0.456 206 R N 0.939 121.222 120.500 -0.361 0.000 2.652 206 R HA -0.011 4.329 4.340 -0.000 0.000 0.266 206 R C -0.815 175.212 176.300 -0.455 0.000 0.866 206 R CA 0.694 56.450 56.100 -0.574 0.000 1.107 206 R CB -0.665 28.854 30.300 -1.302 0.000 0.884 206 R HN 0.784 nan 8.270 nan 0.000 0.421 207 c N 3.359 121.842 118.600 -0.195 0.000 2.783 207 c HA 0.337 4.906 4.570 -0.000 0.000 0.312 207 c C 1.834 175.827 174.090 -0.161 0.000 1.182 207 c CA -0.796 55.471 56.329 -0.104 0.000 1.432 207 c CB 1.874 44.357 42.510 -0.045 0.000 1.933 207 c HN 0.835 nan 8.230 nan 0.000 0.473 208 L N 0.893 121.922 121.223 -0.323 0.000 2.463 208 L HA 0.247 4.587 4.340 -0.000 0.000 0.219 208 L C 0.354 176.976 176.870 -0.414 0.000 1.088 208 L CA 1.253 55.830 54.840 -0.438 0.000 0.849 208 L CB 0.029 41.598 42.059 -0.818 0.000 1.012 208 L HN 0.719 nan 8.230 nan 0.000 0.468 209 D N -2.383 117.727 120.400 -0.483 0.000 2.725 209 D HA 0.024 4.664 4.640 -0.000 0.000 0.292 209 D C -0.050 176.003 176.300 -0.412 0.000 1.288 209 D CA -0.571 53.111 54.000 -0.531 0.000 0.784 209 D CB 0.417 40.603 40.800 -1.023 0.000 1.308 209 D HN 0.034 nan 8.370 nan 0.000 0.429 210 W N 1.042 122.279 121.300 -0.105 0.000 2.465 210 W HA 0.010 4.670 4.660 -0.000 0.000 0.268 210 W C 0.967 177.563 176.519 0.128 0.000 1.242 210 W CA 0.320 57.689 57.345 0.040 0.000 1.248 210 W CB -0.708 28.820 29.460 0.112 0.000 1.118 210 W HN 0.503 nan 8.180 nan 0.000 0.587 211 W N -1.459 119.525 121.300 -0.526 0.000 3.316 211 W HA 0.341 5.001 4.660 -0.000 0.000 0.327 211 W C -0.846 175.624 176.519 -0.081 0.000 1.232 211 W CA -0.708 56.402 57.345 -0.392 0.000 1.805 211 W CB -1.166 27.753 29.460 -0.901 0.000 1.090 211 W HN -0.208 nan 8.180 nan 0.000 0.654 212 F N 2.647 122.313 119.950 -0.473 0.000 2.931 212 F HA 0.473 5.000 4.527 -0.000 0.000 0.375 212 F C -1.205 174.520 175.800 -0.124 0.000 1.243 212 F CA -1.626 56.161 58.000 -0.355 0.000 1.206 212 F CB -0.175 38.322 39.000 -0.839 0.000 1.643 212 F HN -0.235 nan 8.300 nan 0.000 0.593 213 c N 4.668 123.461 118.600 0.321 0.000 2.561 213 c HA 0.818 5.388 4.570 -0.000 0.000 0.319 213 c C -0.811 173.398 174.090 0.198 0.000 1.198 213 c CA -0.615 55.809 56.329 0.158 0.000 1.665 213 c CB 1.397 43.880 42.510 -0.045 0.000 2.258 213 c HN 0.810 nan 8.230 nan 0.000 0.493 214 W N 1.577 122.838 121.300 -0.066 0.000 3.025 214 W HA 0.712 5.372 4.660 -0.000 0.000 0.343 214 W C -1.610 174.898 176.519 -0.017 0.000 1.246 214 W CA -0.815 56.492 57.345 -0.063 0.000 1.178 214 W CB 0.747 30.250 29.460 0.071 0.000 1.463 214 W HN 0.710 nan 8.180 nan 0.000 0.578 215 D N -0.811 119.713 120.400 0.207 0.000 2.664 215 D HA 0.419 5.059 4.640 -0.000 0.000 0.292 215 D C -0.758 175.724 176.300 0.302 0.000 1.214 215 D CA -0.558 53.518 54.000 0.127 0.000 0.932 215 D CB 1.269 42.159 40.800 0.150 0.000 1.420 215 D HN 0.261 nan 8.370 nan 0.000 0.471 216 T N -1.992 112.696 114.554 0.222 0.000 3.378 216 T HA 0.421 4.771 4.350 -0.000 0.000 0.359 216 T C -1.743 173.050 174.700 0.156 0.000 1.815 216 T CA -0.979 61.260 62.100 0.231 0.000 1.509 216 T CB 0.723 69.727 68.868 0.227 0.000 1.049 216 T HN 0.291 nan 8.240 nan 0.000 0.705 217 P HA 0.253 nan 4.420 nan 0.000 0.235 217 P C 0.621 177.973 177.300 0.088 0.000 1.177 217 P CA -0.087 63.071 63.100 0.097 0.000 0.785 217 P CB 0.054 31.801 31.700 0.079 0.000 0.885 218 A N 1.341 124.231 122.820 0.117 0.000 2.462 218 A HA 0.366 4.685 4.320 -0.000 0.000 0.243 218 A C 0.843 178.492 177.584 0.108 0.000 1.076 218 A CA -0.084 52.027 52.037 0.123 0.000 0.773 218 A CB -0.141 18.996 19.000 0.229 0.000 1.010 218 A HN 0.346 nan 8.150 nan 0.000 0.493 219 S N 1.768 117.515 115.700 0.078 0.000 2.585 219 S HA 0.150 4.620 4.470 -0.000 0.000 0.273 219 S C 1.173 175.804 174.600 0.051 0.000 1.339 219 S CA 0.259 58.492 58.200 0.054 0.000 1.028 219 S CB 0.663 63.884 63.200 0.034 0.000 0.906 219 S HN 0.869 nan 8.310 nan 0.000 0.528 220 R N 0.916 121.434 120.500 0.030 0.000 2.127 220 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 220 R C 0.836 177.130 176.300 -0.009 0.000 1.134 220 R CA 2.090 58.196 56.100 0.010 0.000 0.975 220 R CB -0.488 29.813 30.300 0.002 0.000 0.865 220 R HN 0.772 nan 8.270 nan 0.000 0.447 221 D N 0.383 120.779 120.400 -0.006 0.000 2.183 221 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 221 D C 1.164 177.447 176.300 -0.029 0.000 0.969 221 D CA 0.917 54.903 54.000 -0.024 0.000 0.842 221 D CB -0.175 40.614 40.800 -0.018 0.000 0.957 221 D HN 0.312 nan 8.370 nan 0.000 0.484 222 D N 0.408 120.814 120.400 0.010 0.000 2.117 222 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 222 D C 2.315 178.639 176.300 0.040 0.000 0.982 222 D CA 0.416 54.438 54.000 0.036 0.000 0.828 222 D CB 0.052 40.907 40.800 0.091 0.000 0.967 222 D HN 0.055 nan 8.370 nan 0.000 0.464 223 V N 1.416 121.353 119.914 0.038 0.000 2.295 223 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 223 V C 2.483 178.454 176.094 -0.205 0.000 1.049 223 V CA 1.408 63.658 62.300 -0.083 0.000 1.024 223 V CB -0.335 31.448 31.823 -0.066 0.000 0.648 223 V HN 0.066 nan 8.190 nan 0.000 0.447 224 E N 0.410 120.521 120.200 -0.148 0.000 2.118 224 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 224 E C 2.222 178.679 176.600 -0.238 0.000 0.992 224 E CA 1.689 57.988 56.400 -0.167 0.000 0.804 224 E CB -0.176 29.457 29.700 -0.111 0.000 0.741 224 E HN 0.732 nan 8.360 nan 0.000 0.458 225 E N -0.638 119.408 120.200 -0.257 0.000 2.107 225 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 225 E C 1.866 177.966 176.600 -0.834 0.000 0.982 225 E CA 0.872 57.020 56.400 -0.420 0.000 0.809 225 E CB -0.075 29.449 29.700 -0.294 0.000 0.756 225 E HN 0.238 nan 8.360 nan 0.000 0.459 226 A N 1.175 123.647 122.820 -0.580 0.000 1.930 226 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 226 A C 2.168 179.472 177.584 -0.467 0.000 1.175 226 A CA 1.349 53.062 52.037 -0.542 0.000 0.627 226 A CB -0.420 18.447 19.000 -0.223 0.000 0.815 226 A HN 0.157 nan 8.150 nan 0.000 0.443 227 R N 0.073 120.329 120.500 -0.406 0.000 2.115 227 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 227 R C 2.387 178.552 176.300 -0.224 0.000 1.111 227 R CA 1.417 57.341 56.100 -0.294 0.000 0.976 227 R CB -0.177 29.962 30.300 -0.268 0.000 0.870 227 R HN 0.712 nan 8.270 nan 0.000 0.445 228 R N -1.256 119.082 120.500 -0.269 0.000 2.148 228 R HA -0.102 4.238 4.340 -0.000 0.000 0.223 228 R C 1.425 177.700 176.300 -0.042 0.000 1.088 228 R CA 1.087 57.095 56.100 -0.154 0.000 0.985 228 R CB -0.628 29.587 30.300 -0.142 0.000 0.880 228 R HN 0.187 nan 8.270 nan 0.000 0.451 229 Y N 1.447 121.687 120.300 -0.100 0.000 2.128 229 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 229 Y C 2.163 178.007 175.900 -0.093 0.000 1.154 229 Y CA 0.409 58.444 58.100 -0.108 0.000 1.149 229 Y CB -0.724 37.662 38.460 -0.124 0.000 0.976 229 Y HN -0.031 nan 8.280 nan 0.000 0.505 230 L N -0.030 121.238 121.223 0.076 0.000 2.046 230 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 230 L C 2.432 179.294 176.870 -0.013 0.000 1.077 230 L CA 1.509 56.355 54.840 0.009 0.000 0.747 230 L CB -0.993 41.044 42.059 -0.037 0.000 0.896 230 L HN 0.126 nan 8.230 nan 0.000 0.432 231 R N -1.024 119.458 120.500 -0.030 0.000 2.096 231 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 231 R C 2.341 178.632 176.300 -0.015 0.000 1.127 231 R CA 1.367 57.448 56.100 -0.032 0.000 0.968 231 R CB -0.301 29.973 30.300 -0.044 0.000 0.861 231 R HN 0.304 nan 8.270 nan 0.000 0.440 232 R N 0.553 121.053 120.500 -0.000 0.000 2.092 232 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 232 R C 2.054 178.350 176.300 -0.008 0.000 1.119 232 R CA 1.363 57.464 56.100 0.001 0.000 0.970 232 R CB -0.142 30.167 30.300 0.015 0.000 0.864 232 R HN 0.186 nan 8.270 nan 0.000 0.440 233 A N 0.446 123.260 122.820 -0.009 0.000 1.969 233 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 233 A C 2.194 179.770 177.584 -0.014 0.000 1.169 233 A CA 1.447 53.473 52.037 -0.019 0.000 0.635 233 A CB -0.453 18.535 19.000 -0.020 0.000 0.810 233 A HN 0.512 nan 8.150 nan 0.000 0.445 234 A N -0.593 122.220 122.820 -0.013 0.000 2.072 234 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 234 A C 1.060 178.637 177.584 -0.011 0.000 1.156 234 A CA 0.579 52.609 52.037 -0.013 0.000 0.701 234 A CB -0.213 18.777 19.000 -0.017 0.000 0.816 234 A HN 0.616 nan 8.150 nan 0.000 0.458 235 E N 0.755 120.949 120.200 -0.010 0.000 2.366 235 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 235 E C -0.134 176.464 176.600 -0.004 0.000 1.051 235 E CA -0.563 55.832 56.400 -0.008 0.000 0.884 235 E CB 0.466 30.162 29.700 -0.008 0.000 1.006 235 E HN 0.267 nan 8.360 nan 0.000 0.417 236 K N 4.821 125.220 120.400 -0.002 0.000 2.322 236 K HA 0.224 4.543 4.320 -0.000 0.000 0.283 236 K C -2.114 174.487 176.600 0.003 0.000 1.042 236 K CA -1.710 54.578 56.287 0.001 0.000 0.958 236 K CB 0.648 33.149 32.500 0.002 0.000 0.984 236 K HN 0.374 nan 8.250 nan 0.000 0.473 237 P HA 0.052 nan 4.420 nan 0.000 0.271 237 P C -0.837 176.468 177.300 0.008 0.000 1.216 237 P CA -0.149 62.956 63.100 0.008 0.000 0.771 237 P CB 1.425 33.132 31.700 0.012 0.000 0.864 238 A N 2.748 125.572 122.820 0.007 0.000 2.462 238 A HA 0.111 4.430 4.320 -0.000 0.000 0.261 238 A C 1.490 179.080 177.584 0.009 0.000 1.323 238 A CA 0.243 52.284 52.037 0.007 0.000 0.913 238 A CB -0.575 18.428 19.000 0.005 0.000 1.028 238 A HN 0.615 nan 8.150 nan 0.000 0.511 239 K N -1.071 119.336 120.400 0.012 0.000 2.678 239 K HA 0.577 4.896 4.320 -0.000 0.000 0.240 239 K C -0.433 176.177 176.600 0.017 0.000 1.508 239 K CA 0.167 56.462 56.287 0.013 0.000 0.824 239 K CB 0.267 32.775 32.500 0.013 0.000 1.893 239 K HN 0.279 nan 8.250 nan 0.000 0.366 240 L N -0.545 120.690 121.223 0.021 0.000 1.391 240 L HA -0.257 4.083 4.340 -0.000 0.000 0.353 240 L C -1.015 175.872 176.870 0.029 0.000 1.002 240 L CA 0.042 54.898 54.840 0.028 0.000 1.220 240 L CB -1.112 40.963 42.059 0.027 0.000 0.457 240 L HN 0.436 nan 8.230 nan 0.000 0.212 241 L N 0.000 121.245 121.223 0.036 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.862 54.840 0.037 0.000 0.813 241 L CB 0.000 42.083 42.059 0.039 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502