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 1y9e_1_C DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.066 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 T N 0.463 114.960 114.554 -0.094 0.000 2.801 3 T HA 0.823 5.173 4.350 0.000 0.000 0.324 3 T C 0.671 175.357 174.700 -0.023 0.000 1.088 3 T CA -0.234 61.834 62.100 -0.053 0.000 0.975 3 T CB 0.258 69.106 68.868 -0.034 0.000 1.316 3 T HN 0.735 nan 8.240 nan 0.000 0.533 4 L N 0.223 121.452 121.223 0.009 0.000 2.370 4 L HA 0.966 5.306 4.340 0.000 0.000 0.266 4 L C -0.553 176.371 176.870 0.091 0.000 1.002 4 L CA -1.607 53.207 54.840 -0.043 0.000 0.818 4 L CB 0.725 42.738 42.059 -0.077 0.000 1.325 4 L HN 1.005 nan 8.230 nan 0.000 0.418 5 F N -1.369 118.600 119.950 0.033 0.000 2.741 5 F HA 0.714 5.242 4.527 0.000 0.000 0.313 5 F C -0.517 175.325 175.800 0.070 0.000 1.153 5 F CA -1.105 56.950 58.000 0.092 0.000 0.931 5 F CB 1.533 40.672 39.000 0.233 0.000 1.335 5 F HN 0.443 nan 8.300 nan 0.000 0.460 6 Q N 1.977 121.941 119.800 0.273 0.000 2.472 6 Q HA 0.553 4.894 4.340 0.000 0.000 0.227 6 Q C -0.102 176.053 176.000 0.259 0.000 1.156 6 Q CA -0.191 55.706 55.803 0.156 0.000 0.924 6 Q CB 1.034 29.848 28.738 0.126 0.000 1.354 6 Q HN 0.844 nan 8.270 nan 0.000 0.525 7 A N 2.769 125.704 122.820 0.191 0.000 2.271 7 A HA 0.546 4.866 4.320 0.000 0.000 0.288 7 A C -0.343 177.302 177.584 0.102 0.000 1.094 7 A CA -0.651 51.505 52.037 0.198 0.000 0.828 7 A CB 0.592 19.738 19.000 0.242 0.000 1.091 7 A HN 0.740 nan 8.150 nan 0.000 0.493 8 L N 0.581 121.860 121.223 0.094 0.000 2.276 8 L HA 0.514 4.854 4.340 0.000 0.000 0.286 8 L C -0.068 176.840 176.870 0.064 0.000 1.061 8 L CA -0.155 54.725 54.840 0.066 0.000 0.807 8 L CB 0.931 43.020 42.059 0.052 0.000 1.177 8 L HN 0.852 nan 8.230 nan 0.000 0.429 9 Q N 3.854 123.689 119.800 0.058 0.000 2.375 9 Q HA 0.751 5.091 4.340 0.000 0.000 0.271 9 Q C -1.481 174.553 176.000 0.058 0.000 1.074 9 Q CA -0.764 55.078 55.803 0.066 0.000 0.808 9 Q CB 2.183 30.961 28.738 0.066 0.000 1.327 9 Q HN 0.794 nan 8.270 nan 0.000 0.441 10 A N 2.070 124.947 122.820 0.095 0.000 2.304 10 A HA 0.750 5.070 4.320 0.000 0.000 0.323 10 A C -0.829 176.866 177.584 0.185 0.000 1.195 10 A CA 0.027 52.138 52.037 0.123 0.000 0.826 10 A CB 1.116 20.236 19.000 0.201 0.000 1.184 10 A HN 0.805 nan 8.150 nan 0.000 0.496 11 E N 0.779 121.009 120.200 0.050 0.000 2.199 11 E HA 0.654 5.004 4.350 0.000 0.000 0.269 11 E C -0.236 176.190 176.600 -0.289 0.000 0.899 11 E CA -0.502 55.879 56.400 -0.031 0.000 0.772 11 E CB 1.080 30.785 29.700 0.009 0.000 1.155 11 E HN 1.408 nan 8.360 nan 0.000 0.408 12 K N 2.771 122.886 120.400 -0.476 0.000 2.219 12 K HA 0.345 4.665 4.320 0.000 0.000 0.280 12 K C -0.074 176.415 176.600 -0.185 0.000 1.104 12 K CA -0.144 55.873 56.287 -0.449 0.000 0.925 12 K CB -0.969 31.218 32.500 -0.522 0.000 1.261 12 K HN 0.688 nan 8.250 nan 0.000 0.445 13 N N 1.524 120.148 118.700 -0.127 0.000 2.430 13 N HA 0.568 5.309 4.740 0.000 0.000 0.292 13 N C 0.789 176.261 175.510 -0.063 0.000 1.051 13 N CA -0.124 52.887 53.050 -0.064 0.000 0.917 13 N CB 1.697 40.166 38.487 -0.030 0.000 1.164 13 N HN 0.621 nan 8.380 nan 0.000 0.484 14 A N 3.020 125.813 122.820 -0.045 0.000 5.172 14 A HA -0.352 3.968 4.320 0.000 0.000 0.351 14 A C 0.153 177.702 177.584 -0.057 0.000 1.659 14 A CA 2.190 54.203 52.037 -0.039 0.000 0.696 14 A CB -1.584 17.399 19.000 -0.028 0.000 1.492 14 A HN 0.838 nan 8.150 nan 0.000 0.407 15 D N -0.792 119.574 120.400 -0.057 0.000 2.881 15 D HA 0.401 5.041 4.640 0.000 0.000 0.325 15 D C -0.686 175.578 176.300 -0.059 0.000 1.621 15 D CA 0.578 54.542 54.000 -0.060 0.000 0.785 15 D CB 0.346 41.126 40.800 -0.034 0.000 1.233 15 D HN 0.538 nan 8.370 nan 0.000 0.447 16 D N -0.987 119.370 120.400 -0.071 0.000 2.497 16 D HA 0.182 4.822 4.640 0.000 0.000 0.256 16 D C -0.097 176.158 176.300 -0.076 0.000 1.273 16 D CA -0.529 53.438 54.000 -0.055 0.000 0.812 16 D CB 0.764 41.545 40.800 -0.032 0.000 1.190 16 D HN -0.093 nan 8.370 nan 0.000 0.524 17 V N 0.904 120.742 119.914 -0.126 0.000 3.419 17 V HA -0.249 3.871 4.120 0.000 0.000 0.488 17 V C 1.430 177.455 176.094 -0.115 0.000 0.682 17 V CA 0.545 62.748 62.300 -0.162 0.000 2.031 17 V CB -1.032 30.718 31.823 -0.120 0.000 2.473 17 V HN 0.298 nan 8.190 nan 0.000 0.503 18 S N 2.892 118.522 115.700 -0.117 0.000 2.374 18 S HA 0.089 4.560 4.470 0.000 0.000 0.207 18 S C 0.984 175.385 174.600 -0.332 0.000 1.042 18 S CA 1.164 59.294 58.200 -0.116 0.000 1.034 18 S CB 0.005 63.198 63.200 -0.012 0.000 1.018 18 S HN 1.925 nan 8.310 nan 0.000 0.419 19 V N 3.469 123.223 119.914 -0.267 0.000 5.673 19 V HA -0.149 3.971 4.120 0.000 0.000 0.301 19 V C -1.323 174.393 176.094 -0.631 0.000 0.635 19 V CA 0.388 62.494 62.300 -0.324 0.000 1.074 19 V CB -1.399 30.282 31.823 -0.236 0.000 1.240 19 V HN 0.576 nan 8.190 nan 0.000 0.467 20 H N 2.074 121.154 119.070 0.017 0.000 2.759 20 H HA 0.340 4.896 4.556 0.000 0.000 0.354 20 H C 0.157 175.493 175.328 0.013 0.000 1.074 20 H CA -0.538 55.516 56.048 0.010 0.000 1.226 20 H CB 2.262 32.025 29.762 0.002 0.000 1.648 20 H HN 0.169 nan 8.280 nan 0.000 0.529 21 V N 4.411 124.410 119.914 0.141 0.000 1.995 21 V HA -0.122 3.999 4.120 0.000 0.000 0.247 21 V C 1.332 177.461 176.094 0.058 0.000 1.793 21 V CA 0.792 63.142 62.300 0.083 0.000 1.703 21 V CB -1.589 30.273 31.823 0.065 0.000 1.537 21 V HN 0.542 nan 8.190 nan 0.000 0.487 22 K N 0.715 121.145 120.400 0.051 0.000 2.351 22 K HA 0.085 4.405 4.320 0.000 0.000 0.255 22 K C 0.316 176.894 176.600 -0.037 0.000 1.108 22 K CA 0.548 56.839 56.287 0.006 0.000 0.813 22 K CB 0.047 32.547 32.500 -0.001 0.000 1.073 22 K HN 0.411 nan 8.250 nan 0.000 0.511 23 T N 0.756 115.254 114.554 -0.094 0.000 3.578 23 T HA 0.396 4.746 4.350 0.000 0.000 0.343 23 T C -1.231 173.325 174.700 -0.241 0.000 1.126 23 T CA -0.702 61.296 62.100 -0.170 0.000 1.092 23 T CB 0.697 69.501 68.868 -0.106 0.000 1.160 23 T HN 0.282 nan 8.240 nan 0.000 0.469 24 I N 1.087 121.376 120.570 -0.468 0.000 2.994 24 I HA 0.604 4.774 4.170 0.000 0.000 0.306 24 I C -0.097 175.674 176.117 -0.577 0.000 1.195 24 I CA -0.965 60.036 61.300 -0.498 0.000 1.001 24 I CB 2.011 39.703 38.000 -0.514 0.000 1.244 24 I HN 0.532 nan 8.210 nan 0.000 0.437 25 S N 1.065 116.594 115.700 -0.285 0.000 2.433 25 S HA 0.311 4.781 4.470 0.000 0.000 0.310 25 S C 1.111 175.723 174.600 0.020 0.000 1.097 25 S CA -0.211 57.913 58.200 -0.127 0.000 1.103 25 S CB 0.795 63.950 63.200 -0.075 0.000 0.992 25 S HN 0.714 nan 8.310 nan 0.000 0.469 26 T N 3.831 118.477 114.554 0.152 0.000 2.634 26 T HA -0.225 4.125 4.350 0.000 0.000 0.256 26 T C 1.388 176.113 174.700 0.042 0.000 1.131 26 T CA 2.066 64.225 62.100 0.099 0.000 1.149 26 T CB -0.495 68.344 68.868 -0.048 0.000 0.849 26 T HN 0.609 nan 8.240 nan 0.000 0.457 27 E N 0.708 120.912 120.200 0.006 0.000 2.401 27 E HA -0.074 4.276 4.350 0.000 0.000 0.199 27 E C 1.728 178.334 176.600 0.011 0.000 1.023 27 E CA 0.587 56.988 56.400 0.001 0.000 0.859 27 E CB -0.328 29.366 29.700 -0.011 0.000 0.780 27 E HN 0.549 nan 8.360 nan 0.000 0.523 28 D N -0.747 119.666 120.400 0.021 0.000 2.301 28 D HA 0.035 4.675 4.640 0.000 0.000 0.206 28 D C 0.779 177.107 176.300 0.047 0.000 0.979 28 D CA -0.061 53.952 54.000 0.020 0.000 0.874 28 D CB 0.334 41.133 40.800 -0.002 0.000 0.968 28 D HN 0.164 nan 8.370 nan 0.000 0.510 29 L N 2.425 123.700 121.223 0.088 0.000 2.516 29 L HA 0.023 4.363 4.340 0.000 0.000 0.288 29 L C -1.985 174.910 176.870 0.042 0.000 1.246 29 L CA -0.869 54.027 54.840 0.093 0.000 0.844 29 L CB -0.186 41.941 42.059 0.113 0.000 1.106 29 L HN -0.141 nan 8.230 nan 0.000 0.509 30 P HA 0.169 nan 4.420 nan 0.000 0.287 30 P C -0.574 176.716 177.300 -0.016 0.000 1.294 30 P CA -0.337 62.765 63.100 0.003 0.000 0.776 30 P CB 0.627 32.326 31.700 -0.000 0.000 0.889 31 K N 1.944 122.335 120.400 -0.016 0.000 2.480 31 K HA 0.185 4.505 4.320 0.000 0.000 0.241 31 K C 0.305 176.881 176.600 -0.038 0.000 1.261 31 K CA 0.373 56.646 56.287 -0.023 0.000 1.193 31 K CB -1.463 31.027 32.500 -0.016 0.000 1.598 31 K HN 0.745 nan 8.250 nan 0.000 0.278 32 D N -2.506 117.859 120.400 -0.060 0.000 2.107 32 D HA 0.059 4.699 4.640 0.000 0.000 0.458 32 D C 0.988 177.215 176.300 -0.122 0.000 0.958 32 D CA 0.504 54.455 54.000 -0.081 0.000 0.966 32 D CB -0.186 40.565 40.800 -0.082 0.000 1.526 32 D HN 0.452 nan 8.370 nan 0.000 0.505 33 G N 0.314 109.032 108.800 -0.136 0.000 2.529 33 G HA2 0.412 4.372 3.960 0.000 0.000 0.277 33 G HA3 0.412 4.372 3.960 0.000 0.000 0.277 33 G C -0.423 174.394 174.900 -0.138 0.000 1.383 33 G CA -0.254 44.744 45.100 -0.169 0.000 1.050 33 G HN 0.148 nan 8.290 nan 0.000 0.526 34 V N 0.508 120.320 119.914 -0.170 0.000 2.384 34 V HA 0.281 4.401 4.120 0.000 0.000 0.287 34 V C 0.237 176.256 176.094 -0.124 0.000 1.020 34 V CA -0.533 61.672 62.300 -0.158 0.000 0.850 34 V CB 1.358 33.008 31.823 -0.289 0.000 0.987 34 V HN 0.522 nan 8.190 nan 0.000 0.436 35 L N 6.344 127.528 121.223 -0.066 0.000 2.367 35 L HA 0.501 4.841 4.340 0.000 0.000 0.275 35 L C -0.653 176.197 176.870 -0.033 0.000 1.129 35 L CA 0.056 54.882 54.840 -0.024 0.000 0.839 35 L CB 0.996 43.071 42.059 0.025 0.000 1.133 35 L HN 0.547 nan 8.230 nan 0.000 0.453 36 I N 4.068 124.603 120.570 -0.058 0.000 2.569 36 I HA 0.245 4.415 4.170 0.000 0.000 0.296 36 I C -0.474 175.517 176.117 -0.209 0.000 1.028 36 I CA -0.751 60.480 61.300 -0.114 0.000 1.082 36 I CB 2.086 40.001 38.000 -0.141 0.000 1.264 36 I HN 0.386 nan 8.210 nan 0.000 0.429 37 K N 5.853 126.087 120.400 -0.277 0.000 2.300 37 K HA 0.381 4.701 4.320 0.000 0.000 0.264 37 K C -1.151 175.230 176.600 -0.364 0.000 1.083 37 K CA -0.405 55.551 56.287 -0.552 0.000 0.958 37 K CB 0.529 32.745 32.500 -0.473 0.000 1.318 37 K HN 0.369 nan 8.250 nan 0.000 0.448 38 V N 4.638 124.336 119.914 -0.361 0.000 2.539 38 V HA -0.051 4.069 4.120 0.000 0.000 0.300 38 V C 1.490 177.475 176.094 -0.183 0.000 1.019 38 V CA 0.798 62.972 62.300 -0.209 0.000 1.160 38 V CB 0.006 31.722 31.823 -0.178 0.000 0.901 38 V HN 0.949 nan 8.190 nan 0.000 0.481 39 A N 4.189 126.964 122.820 -0.074 0.000 2.021 39 A HA 0.239 4.559 4.320 0.000 0.000 0.216 39 A C 0.541 178.025 177.584 -0.165 0.000 1.163 39 A CA 0.989 52.995 52.037 -0.051 0.000 0.676 39 A CB 0.041 19.129 19.000 0.148 0.000 0.818 39 A HN 0.749 nan 8.150 nan 0.000 0.453 40 Y N -3.516 116.746 120.300 -0.064 0.000 2.750 40 Y HA 0.542 5.092 4.550 0.001 0.000 0.335 40 Y C 0.155 176.042 175.900 -0.022 0.000 1.252 40 Y CA 0.094 58.172 58.100 -0.036 0.000 1.064 40 Y CB 1.167 39.613 38.460 -0.023 0.000 1.321 40 Y HN 0.135 nan 8.280 nan 0.000 0.451 41 S N -0.611 115.251 115.700 0.270 0.000 2.715 41 S HA 0.810 5.281 4.470 0.000 0.000 0.284 41 S C -1.515 173.163 174.600 0.131 0.000 1.216 41 S CA -0.022 58.264 58.200 0.143 0.000 0.970 41 S CB 1.225 64.472 63.200 0.077 0.000 1.273 41 S HN 1.681 nan 8.310 nan 0.000 0.509 42 G N 0.287 109.143 108.800 0.093 0.000 2.443 42 G HA2 0.525 4.485 3.960 0.000 0.000 0.303 42 G HA3 0.525 4.485 3.960 0.000 0.000 0.303 42 G C -0.575 174.364 174.900 0.066 0.000 1.613 42 G CA -0.021 45.129 45.100 0.083 0.000 0.879 42 G HN 1.730 nan 8.290 nan 0.000 0.632 43 I N -0.318 120.284 120.570 0.052 0.000 6.296 43 I HA -0.245 3.925 4.170 0.000 0.000 0.126 43 I C -0.360 175.795 176.117 0.063 0.000 1.823 43 I CA 0.209 61.539 61.300 0.049 0.000 2.040 43 I CB -1.726 36.296 38.000 0.038 0.000 3.466 43 I HN 0.488 nan 8.210 nan 0.000 0.170 44 N N 0.592 119.332 118.700 0.066 0.000 2.272 44 N HA 0.274 5.014 4.740 0.000 0.000 0.305 44 N C 0.681 176.261 175.510 0.116 0.000 1.103 44 N CA -0.744 52.366 53.050 0.100 0.000 0.791 44 N CB 1.561 40.106 38.487 0.097 0.000 1.356 44 N HN 0.218 nan 8.380 nan 0.000 0.486 45 Y N 1.970 122.281 120.300 0.018 0.000 2.062 45 Y HA -0.334 4.216 4.550 0.001 0.000 0.276 45 Y C 2.448 178.354 175.900 0.010 0.000 1.189 45 Y CA 2.056 60.163 58.100 0.013 0.000 1.130 45 Y CB 0.162 38.628 38.460 0.009 0.000 0.959 45 Y HN 0.558 nan 8.280 nan 0.000 0.499 46 K N -0.038 120.533 120.400 0.285 0.000 2.173 46 K HA -0.250 4.071 4.320 0.000 0.000 0.207 46 K C 1.544 178.194 176.600 0.083 0.000 1.046 46 K CA 1.883 58.269 56.287 0.165 0.000 0.929 46 K CB -0.239 32.316 32.500 0.093 0.000 0.720 46 K HN 0.485 nan 8.250 nan 0.000 0.453 47 D N -0.717 119.716 120.400 0.055 0.000 2.103 47 D HA -0.090 4.550 4.640 0.000 0.000 0.199 47 D C 1.834 178.126 176.300 -0.012 0.000 0.978 47 D CA 1.212 55.225 54.000 0.022 0.000 0.829 47 D CB -0.374 40.440 40.800 0.024 0.000 0.981 47 D HN 0.365 nan 8.370 nan 0.000 0.464 48 G N 1.924 110.685 108.800 -0.066 0.000 2.599 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 48 G C 1.731 176.579 174.900 -0.087 0.000 1.193 48 G CA 0.867 45.886 45.100 -0.136 0.000 0.778 48 G HN 0.286 nan 8.290 nan 0.000 0.589 49 L N 0.610 121.808 121.223 -0.041 0.000 2.362 49 L HA 0.100 4.440 4.340 0.000 0.000 0.219 49 L C 3.179 180.071 176.870 0.038 0.000 1.134 49 L CA 0.710 55.561 54.840 0.019 0.000 0.807 49 L CB -0.475 41.637 42.059 0.088 0.000 0.927 49 L HN 0.305 nan 8.230 nan 0.000 0.447 50 A N 0.602 123.442 122.820 0.034 0.000 2.119 50 A HA 0.048 4.368 4.320 0.000 0.000 0.217 50 A C 2.302 179.930 177.584 0.073 0.000 1.153 50 A CA 1.313 53.379 52.037 0.048 0.000 0.692 50 A CB -0.628 18.390 19.000 0.030 0.000 0.799 50 A HN 0.427 nan 8.150 nan 0.000 0.458 51 G N -1.079 107.742 108.800 0.035 0.000 2.719 51 G HA2 0.362 4.322 3.960 0.000 0.000 0.211 51 G HA3 0.362 4.322 3.960 0.000 0.000 0.211 51 G C 0.834 175.738 174.900 0.006 0.000 1.140 51 G CA 0.793 45.904 45.100 0.019 0.000 0.790 51 G HN 0.806 nan 8.290 nan 0.000 0.529 52 K N 0.711 121.116 120.400 0.008 0.000 2.144 52 K HA 0.772 5.092 4.320 0.000 0.000 0.270 52 K C 0.668 177.278 176.600 0.017 0.000 1.005 52 K CA -0.200 56.086 56.287 -0.002 0.000 0.932 52 K CB 0.319 32.814 32.500 -0.008 0.000 1.021 52 K HN 1.293 nan 8.250 nan 0.000 0.462 53 A N 1.101 123.920 122.820 -0.003 0.000 2.049 53 A HA 0.273 4.593 4.320 0.000 0.000 0.332 53 A C 1.443 179.042 177.584 0.025 0.000 0.818 53 A CA 0.983 53.019 52.037 -0.000 0.000 1.464 53 A CB -1.667 17.332 19.000 -0.002 0.000 0.635 53 A HN 2.547 nan 8.150 nan 0.000 0.250 54 G N 2.692 111.518 108.800 0.043 0.000 2.088 54 G HA2 0.080 4.040 3.960 0.000 0.000 0.236 54 G HA3 0.080 4.040 3.960 0.000 0.000 0.236 54 G C 0.947 175.885 174.900 0.064 0.000 0.582 54 G CA 0.608 45.753 45.100 0.074 0.000 1.030 54 G HN 2.111 nan 8.290 nan 0.000 0.395 55 G N 0.876 109.719 108.800 0.071 0.000 3.314 55 G HA2 0.288 4.248 3.960 0.000 0.000 0.238 55 G HA3 0.288 4.248 3.960 0.000 0.000 0.238 55 G C 0.765 175.703 174.900 0.064 0.000 1.184 55 G CA 0.198 45.335 45.100 0.063 0.000 0.806 55 G HN 0.844 nan 8.290 nan 0.000 0.536 56 N N -1.494 117.243 118.700 0.063 0.000 2.747 56 N HA -0.160 4.580 4.740 0.000 0.000 0.249 56 N C 0.861 176.397 175.510 0.043 0.000 1.107 56 N CA 0.872 53.952 53.050 0.051 0.000 0.707 56 N CB -1.219 37.294 38.487 0.043 0.000 1.054 56 N HN 0.481 nan 8.380 nan 0.000 0.555 57 I N -1.768 118.828 120.570 0.043 0.000 3.518 57 I HA 0.111 4.281 4.170 0.000 0.000 0.260 57 I C 0.167 176.277 176.117 -0.010 0.000 1.148 57 I CA 0.259 61.573 61.300 0.023 0.000 1.440 57 I CB 0.416 38.435 38.000 0.031 0.000 1.485 57 I HN -0.115 nan 8.210 nan 0.000 0.456 58 V N 2.709 122.604 119.914 -0.033 0.000 2.385 58 V HA 0.158 4.278 4.120 0.000 0.000 0.269 58 V C 0.524 176.485 176.094 -0.222 0.000 1.043 58 V CA -0.207 61.988 62.300 -0.175 0.000 0.906 58 V CB 0.895 32.529 31.823 -0.314 0.000 0.995 58 V HN 0.385 nan 8.190 nan 0.000 0.467 59 R N 2.501 122.888 120.500 -0.187 0.000 2.250 59 R HA 0.341 4.682 4.340 0.000 0.000 0.194 59 R C 0.511 176.745 176.300 -0.110 0.000 0.927 59 R CA -0.105 55.940 56.100 -0.092 0.000 1.052 59 R CB 0.055 30.350 30.300 -0.008 0.000 1.055 59 R HN 0.484 nan 8.270 nan 0.000 0.537 60 E N 0.220 120.306 120.200 -0.190 0.000 2.314 60 E HA 0.205 4.555 4.350 0.000 0.000 0.262 60 E C -0.503 175.938 176.600 -0.266 0.000 1.093 60 E CA -0.360 55.972 56.400 -0.113 0.000 0.908 60 E CB 0.654 30.320 29.700 -0.056 0.000 1.091 60 E HN 0.223 nan 8.360 nan 0.000 0.425 61 Y N -0.242 120.073 120.300 0.025 0.000 2.738 61 Y HA 0.177 4.727 4.550 0.000 0.000 0.249 61 Y C -1.830 174.082 175.900 0.020 0.000 1.157 61 Y CA -0.885 57.228 58.100 0.022 0.000 1.189 61 Y CB 1.398 39.869 38.460 0.018 0.000 1.262 61 Y HN 0.265 nan 8.280 nan 0.000 0.554 62 P HA 0.413 nan 4.420 nan 0.000 0.305 62 P C -1.249 176.117 177.300 0.110 0.000 1.387 62 P CA -0.412 62.792 63.100 0.174 0.000 0.903 62 P CB 2.624 34.386 31.700 0.103 0.000 0.979 63 L N 4.075 125.369 121.223 0.118 0.000 2.410 63 L HA 0.489 4.829 4.340 0.000 0.000 0.270 63 L C -0.486 176.424 176.870 0.065 0.000 0.983 63 L CA -0.850 54.019 54.840 0.049 0.000 0.822 63 L CB 1.846 43.875 42.059 -0.050 0.000 1.285 63 L HN 0.290 nan 8.230 nan 0.000 0.409 64 I N 5.253 125.862 120.570 0.064 0.000 2.352 64 I HA 0.253 4.423 4.170 0.000 0.000 0.290 64 I C -0.057 176.096 176.117 0.059 0.000 1.036 64 I CA -0.484 60.861 61.300 0.074 0.000 1.336 64 I CB 0.701 38.763 38.000 0.103 0.000 1.407 64 I HN 0.411 nan 8.210 nan 0.000 0.497 65 L N 5.611 126.866 121.223 0.053 0.000 2.466 65 L HA 0.564 4.904 4.340 0.000 0.000 0.257 65 L C 1.008 177.904 176.870 0.043 0.000 1.189 65 L CA 0.067 54.931 54.840 0.041 0.000 0.813 65 L CB 0.635 42.715 42.059 0.034 0.000 1.118 65 L HN 0.901 nan 8.230 nan 0.000 0.471 66 G N 0.065 108.887 108.800 0.037 0.000 3.019 66 G HA2 0.215 4.175 3.960 0.000 0.000 0.125 66 G HA3 0.215 4.175 3.960 0.000 0.000 0.125 66 G C 0.466 175.386 174.900 0.034 0.000 1.193 66 G CA 0.372 45.496 45.100 0.039 0.000 1.432 66 G HN 0.868 nan 8.290 nan 0.000 0.687 67 I N -1.852 118.735 120.570 0.027 0.000 4.172 67 I HA -0.239 3.931 4.170 0.000 0.000 0.099 67 I C -0.936 175.195 176.117 0.022 0.000 0.511 67 I CA 2.320 63.624 61.300 0.008 0.000 1.179 67 I CB -1.304 36.690 38.000 -0.010 0.000 1.046 67 I HN 0.327 nan 8.210 nan 0.000 0.184 68 D N 2.308 122.735 120.400 0.044 0.000 2.375 68 D HA 0.867 5.507 4.640 0.000 0.000 0.247 68 D C -0.214 176.119 176.300 0.055 0.000 1.061 68 D CA 0.579 54.617 54.000 0.064 0.000 0.834 68 D CB 1.867 42.721 40.800 0.090 0.000 1.247 68 D HN 0.729 nan 8.370 nan 0.000 0.489 69 A N 0.711 123.556 122.820 0.043 0.000 2.604 69 A HA 0.871 5.191 4.320 0.000 0.000 0.295 69 A C -1.720 175.862 177.584 -0.004 0.000 1.067 69 A CA -0.614 51.438 52.037 0.025 0.000 0.683 69 A CB 1.773 20.774 19.000 0.002 0.000 1.281 69 A HN 0.583 nan 8.150 nan 0.000 0.407 70 A N 0.088 122.910 122.820 0.003 0.000 2.459 70 A HA 0.959 5.280 4.320 0.000 0.000 0.296 70 A C 0.009 177.584 177.584 -0.016 0.000 1.039 70 A CA 0.274 52.290 52.037 -0.036 0.000 0.698 70 A CB 1.240 20.210 19.000 -0.050 0.000 1.261 70 A HN 2.654 nan 8.150 nan 0.000 0.405 71 G N -0.158 108.609 108.800 -0.055 0.000 2.450 71 G HA2 0.600 4.560 3.960 0.000 0.000 0.273 71 G HA3 0.600 4.560 3.960 0.000 0.000 0.273 71 G C -1.042 173.815 174.900 -0.071 0.000 1.221 71 G CA 0.168 45.232 45.100 -0.060 0.000 0.900 71 G HN 1.002 nan 8.290 nan 0.000 0.483 72 T N 0.654 115.157 114.554 -0.084 0.000 2.824 72 T HA 0.551 4.901 4.350 0.000 0.000 0.282 72 T C -0.001 174.664 174.700 -0.059 0.000 0.993 72 T CA -0.316 61.749 62.100 -0.057 0.000 0.967 72 T CB 1.866 70.708 68.868 -0.043 0.000 0.960 72 T HN 0.572 nan 8.240 nan 0.000 0.441 73 V N 3.538 123.432 119.914 -0.034 0.000 2.599 73 V HA 0.119 4.240 4.120 0.000 0.000 0.300 73 V C 0.173 176.267 176.094 -0.000 0.000 1.034 73 V CA -0.009 62.276 62.300 -0.024 0.000 1.115 73 V CB 0.633 32.465 31.823 0.014 0.000 0.934 73 V HN 0.709 nan 8.190 nan 0.000 0.485 74 V N 4.708 124.628 119.914 0.010 0.000 2.327 74 V HA 0.545 4.666 4.120 0.000 0.000 0.272 74 V C -0.043 176.067 176.094 0.027 0.000 1.019 74 V CA 0.064 62.385 62.300 0.035 0.000 0.814 74 V CB 0.641 32.520 31.823 0.093 0.000 1.040 74 V HN 1.126 nan 8.190 nan 0.000 0.440 75 S N 2.737 118.448 115.700 0.019 0.000 3.225 75 S HA -0.094 4.376 4.470 0.000 0.000 0.812 75 S C -0.414 174.188 174.600 0.004 0.000 0.610 75 S CA 0.455 58.662 58.200 0.011 0.000 1.518 75 S CB -0.547 62.657 63.200 0.008 0.000 1.023 75 S HN 1.746 nan 8.310 nan 0.000 0.891 76 S N 4.184 119.892 115.700 0.013 0.000 2.614 76 S HA 0.596 5.066 4.470 0.000 0.000 0.288 76 S C 0.622 175.230 174.600 0.014 0.000 1.137 76 S CA -0.596 57.612 58.200 0.014 0.000 0.992 76 S CB 1.034 64.272 63.200 0.064 0.000 1.026 76 S HN 0.665 nan 8.310 nan 0.000 0.486 77 N N 2.911 121.609 118.700 -0.003 0.000 2.515 77 N HA 0.001 4.741 4.740 0.000 0.000 0.191 77 N C -0.551 174.968 175.510 0.015 0.000 1.182 77 N CA 0.179 53.230 53.050 0.000 0.000 0.879 77 N CB -0.008 38.472 38.487 -0.013 0.000 0.984 77 N HN 0.670 nan 8.380 nan 0.000 0.453 78 D N 1.255 121.682 120.400 0.045 0.000 2.373 78 D HA 0.179 4.819 4.640 0.000 0.000 0.227 78 D C -1.625 174.722 176.300 0.079 0.000 1.091 78 D CA -2.112 51.934 54.000 0.077 0.000 0.840 78 D CB 1.985 42.884 40.800 0.164 0.000 1.060 78 D HN -0.118 nan 8.370 nan 0.000 0.502 79 P HA -0.173 nan 4.420 nan 0.000 0.219 79 P C 0.857 178.130 177.300 -0.045 0.000 1.149 79 P CA 1.235 64.331 63.100 -0.006 0.000 0.835 79 P CB 0.254 31.944 31.700 -0.018 0.000 0.778 80 R N -2.703 117.756 120.500 -0.069 0.000 2.276 80 R HA 0.138 4.478 4.340 0.000 0.000 0.196 80 R C 0.120 175.991 176.300 -0.715 0.000 0.961 80 R CA 0.313 56.209 56.100 -0.339 0.000 1.024 80 R CB -0.068 29.977 30.300 -0.425 0.000 0.940 80 R HN 0.225 nan 8.270 nan 0.000 0.480 81 F N -0.199 119.730 119.950 -0.036 0.000 2.551 81 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 81 F C -0.013 175.769 175.800 -0.030 0.000 1.089 81 F CA -1.610 56.369 58.000 -0.035 0.000 0.915 81 F CB 1.476 40.450 39.000 -0.043 0.000 1.186 81 F HN -0.209 nan 8.300 nan 0.000 0.456 82 A N 1.356 124.257 122.820 0.134 0.000 2.340 82 A HA 0.595 4.915 4.320 0.000 0.000 0.331 82 A C -0.507 177.118 177.584 0.068 0.000 1.140 82 A CA -0.881 51.198 52.037 0.070 0.000 0.801 82 A CB 0.526 19.541 19.000 0.025 0.000 1.234 82 A HN 0.779 nan 8.150 nan 0.000 0.469 83 E N 0.626 120.852 120.200 0.044 0.000 2.585 83 E HA 0.309 4.660 4.350 0.000 0.000 0.252 83 E C 0.974 177.590 176.600 0.026 0.000 0.981 83 E CA 0.940 57.359 56.400 0.032 0.000 0.943 83 E CB 0.129 29.843 29.700 0.022 0.000 0.923 83 E HN 1.361 nan 8.360 nan 0.000 0.486 84 G N 3.418 112.231 108.800 0.022 0.000 2.307 84 G HA2 -0.212 3.749 3.960 0.000 0.000 0.210 84 G HA3 -0.212 3.749 3.960 0.000 0.000 0.210 84 G C -0.092 174.819 174.900 0.018 0.000 1.005 84 G CA -0.318 44.791 45.100 0.015 0.000 0.634 84 G HN 0.567 nan 8.290 nan 0.000 0.496 85 D N 2.107 122.530 120.400 0.038 0.000 2.533 85 D HA 0.345 4.986 4.640 0.000 0.000 0.236 85 D C 0.680 176.996 176.300 0.027 0.000 1.137 85 D CA 0.695 54.726 54.000 0.051 0.000 0.867 85 D CB 0.575 41.447 40.800 0.121 0.000 1.170 85 D HN 0.559 nan 8.370 nan 0.000 0.474 86 E N 0.653 120.859 120.200 0.010 0.000 2.259 86 E HA 0.375 4.725 4.350 0.000 0.000 0.281 86 E C -0.040 176.544 176.600 -0.026 0.000 1.027 86 E CA -0.652 55.739 56.400 -0.015 0.000 0.838 86 E CB 1.252 30.936 29.700 -0.026 0.000 1.066 86 E HN 0.268 nan 8.360 nan 0.000 0.401 87 V N 0.354 120.233 119.914 -0.059 0.000 3.141 87 V HA 0.638 4.758 4.120 0.000 0.000 0.312 87 V C -0.489 175.511 176.094 -0.157 0.000 1.157 87 V CA -1.035 61.213 62.300 -0.088 0.000 1.041 87 V CB 1.614 33.384 31.823 -0.088 0.000 1.071 87 V HN 0.525 nan 8.190 nan 0.000 0.441 88 I N 1.557 121.996 120.570 -0.218 0.000 2.433 88 I HA 0.810 4.980 4.170 0.000 0.000 0.292 88 I C 0.051 176.079 176.117 -0.149 0.000 1.001 88 I CA -0.694 60.443 61.300 -0.271 0.000 1.119 88 I CB 1.880 39.507 38.000 -0.623 0.000 1.289 88 I HN 1.008 nan 8.210 nan 0.000 0.438 89 A N 4.259 127.034 122.820 -0.074 0.000 2.343 89 A HA 0.904 5.224 4.320 0.000 0.000 0.308 89 A C -0.610 177.001 177.584 0.045 0.000 1.092 89 A CA -0.363 51.675 52.037 0.002 0.000 0.751 89 A CB 1.441 20.440 19.000 -0.003 0.000 1.203 89 A HN 0.617 nan 8.150 nan 0.000 0.452 90 T N 1.141 115.744 114.554 0.081 0.000 3.047 90 T HA 0.670 5.020 4.350 0.000 0.000 0.340 90 T C -0.328 174.356 174.700 -0.027 0.000 1.421 90 T CA 0.537 62.649 62.100 0.021 0.000 1.090 90 T CB 1.224 70.102 68.868 0.016 0.000 1.292 90 T HN 1.874 nan 8.240 nan 0.000 0.480 91 S N 0.500 116.109 115.700 -0.152 0.000 3.872 91 S HA -0.049 4.421 4.470 0.000 0.000 0.637 91 S C -0.280 174.000 174.600 -0.534 0.000 1.919 91 S CA 0.163 58.122 58.200 -0.402 0.000 2.119 91 S CB -1.433 61.384 63.200 -0.639 0.000 0.330 91 S HN 1.341 nan 8.310 nan 0.000 1.761 92 Y N 0.122 119.860 120.300 -0.937 0.000 2.918 92 Y HA -0.299 4.251 4.550 -0.000 0.000 0.464 92 Y C 1.663 177.053 175.900 -0.851 0.000 1.212 92 Y CA 1.214 58.514 58.100 -1.334 0.000 2.442 92 Y CB -1.083 36.053 38.460 -2.207 0.000 1.248 92 Y HN 0.837 nan 8.280 nan 0.000 0.636 93 E N 0.655 120.528 120.200 -0.545 0.000 2.516 93 E HA 0.081 4.431 4.350 0.000 0.000 0.199 93 E C -0.371 176.246 176.600 0.028 0.000 1.069 93 E CA 0.317 56.665 56.400 -0.087 0.000 0.876 93 E CB -0.240 29.550 29.700 0.150 0.000 0.843 93 E HN 0.197 nan 8.360 nan 0.000 0.530 94 L N 1.136 122.375 121.223 0.026 0.000 2.584 94 L HA 0.043 4.383 4.340 0.000 0.000 0.272 94 L C 1.385 178.274 176.870 0.032 0.000 1.195 94 L CA 0.603 55.501 54.840 0.097 0.000 0.920 94 L CB -0.052 42.074 42.059 0.112 0.000 1.173 94 L HN 0.328 nan 8.230 nan 0.000 0.489 95 G N 2.403 111.231 108.800 0.045 0.000 2.153 95 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 95 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 95 G C 0.394 175.292 174.900 -0.003 0.000 0.994 95 G CA 0.641 45.753 45.100 0.021 0.000 0.698 95 G HN 0.759 nan 8.290 nan 0.000 0.521 96 V N -3.184 116.726 119.914 -0.006 0.000 3.415 96 V HA 0.458 4.578 4.120 0.000 0.000 0.204 96 V C 1.751 177.827 176.094 -0.029 0.000 1.365 96 V CA 1.878 64.162 62.300 -0.026 0.000 1.310 96 V CB 0.276 32.081 31.823 -0.029 0.000 1.231 96 V HN 0.795 nan 8.190 nan 0.000 0.538 97 S N 1.880 117.587 115.700 0.012 0.000 2.568 97 S HA 0.523 4.993 4.470 0.000 0.000 0.232 97 S C 0.407 175.035 174.600 0.046 0.000 0.975 97 S CA 0.052 58.261 58.200 0.015 0.000 0.949 97 S CB -0.168 63.059 63.200 0.046 0.000 0.829 97 S HN 0.950 nan 8.310 nan 0.000 0.479 98 R N 0.479 121.019 120.500 0.066 0.000 2.712 98 R HA 0.286 4.626 4.340 0.000 0.000 0.272 98 R C -2.262 174.090 176.300 0.087 0.000 1.032 98 R CA -0.656 55.497 56.100 0.088 0.000 0.874 98 R CB 0.450 30.838 30.300 0.146 0.000 1.256 98 R HN -0.031 nan 8.270 nan 0.000 0.468 99 D N 0.424 120.870 120.400 0.078 0.000 2.400 99 D HA 0.241 4.881 4.640 0.000 0.000 0.238 99 D C 0.079 176.428 176.300 0.082 0.000 1.157 99 D CA 0.837 54.882 54.000 0.075 0.000 0.889 99 D CB 1.410 42.260 40.800 0.084 0.000 1.199 99 D HN 0.628 nan 8.370 nan 0.000 0.436 100 G N -0.668 108.177 108.800 0.075 0.000 3.108 100 G HA2 0.549 4.509 3.960 0.000 0.000 0.268 100 G HA3 0.549 4.509 3.960 0.000 0.000 0.268 100 G C 0.340 175.274 174.900 0.056 0.000 1.361 100 G CA -0.394 44.746 45.100 0.067 0.000 1.047 100 G HN 0.436 nan 8.290 nan 0.000 0.540 101 G N -1.411 107.416 108.800 0.046 0.000 2.393 101 G HA2 0.359 4.319 3.960 0.000 0.000 0.268 101 G HA3 0.359 4.319 3.960 0.000 0.000 0.268 101 G C 0.506 175.424 174.900 0.030 0.000 1.472 101 G CA -0.224 44.895 45.100 0.030 0.000 1.059 101 G HN 1.279 nan 8.290 nan 0.000 0.555 102 L N -0.787 120.451 121.223 0.024 0.000 3.823 102 L HA -0.149 4.191 4.340 0.000 0.000 0.525 102 L C 0.186 177.087 176.870 0.051 0.000 1.247 102 L CA 0.651 55.509 54.840 0.031 0.000 0.776 102 L CB -1.619 40.464 42.059 0.040 0.000 1.443 102 L HN 0.921 nan 8.230 nan 0.000 0.831 103 S N 0.146 115.871 115.700 0.043 0.000 2.232 103 S HA 0.131 4.602 4.470 0.000 0.000 0.288 103 S C -0.212 174.379 174.600 -0.015 0.000 0.681 103 S CA -0.380 57.890 58.200 0.117 0.000 0.814 103 S CB 0.378 63.682 63.200 0.173 0.000 1.227 103 S HN 0.476 nan 8.310 nan 0.000 0.439 104 E N 3.677 123.845 120.200 -0.053 0.000 2.467 104 E HA 0.231 4.581 4.350 0.000 0.000 0.264 104 E C -0.741 175.460 176.600 -0.666 0.000 1.020 104 E CA 0.128 56.324 56.400 -0.342 0.000 0.945 104 E CB -0.107 29.435 29.700 -0.264 0.000 0.942 104 E HN 0.828 nan 8.360 nan 0.000 0.449 105 Y N -1.370 118.605 120.300 -0.542 0.000 2.576 105 Y HA -0.109 4.441 4.550 0.000 0.000 0.031 105 Y C -0.184 175.482 175.900 -0.391 0.000 1.769 105 Y CA 0.684 58.363 58.100 -0.701 0.000 1.368 105 Y CB -1.349 36.370 38.460 -1.235 0.000 2.017 105 Y HN 0.952 nan 8.280 nan 0.000 0.265 106 A N 2.163 124.927 122.820 -0.093 0.000 2.566 106 A HA 0.758 5.078 4.320 0.000 0.000 0.297 106 A C -0.623 176.942 177.584 -0.031 0.000 1.059 106 A CA -0.153 51.867 52.037 -0.027 0.000 0.691 106 A CB 1.983 20.959 19.000 -0.040 0.000 1.282 106 A HN 1.259 nan 8.150 nan 0.000 0.401 107 S N 1.850 117.538 115.700 -0.021 0.000 2.269 107 S HA 0.460 4.930 4.470 0.000 0.000 0.194 107 S C -0.343 174.192 174.600 -0.109 0.000 1.547 107 S CA -0.103 58.062 58.200 -0.058 0.000 1.186 107 S CB -0.162 63.018 63.200 -0.033 0.000 1.069 107 S HN 2.021 nan 8.310 nan 0.000 0.473 108 V N 4.584 124.409 119.914 -0.148 0.000 2.607 108 V HA 0.685 4.806 4.120 0.000 0.000 0.289 108 V C -2.637 173.218 176.094 -0.398 0.000 1.053 108 V CA -2.093 60.077 62.300 -0.217 0.000 0.996 108 V CB 0.909 32.673 31.823 -0.098 0.000 0.995 108 V HN 0.542 nan 8.190 nan 0.000 0.476 109 P HA 0.232 nan 4.420 nan 0.000 0.271 109 P C 0.971 177.935 177.300 -0.561 0.000 1.218 109 P CA 0.498 63.183 63.100 -0.691 0.000 0.780 109 P CB 0.837 31.865 31.700 -1.120 0.000 0.901 110 G N 2.153 110.728 108.800 -0.376 0.000 2.503 110 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 110 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 110 G C 0.718 175.577 174.900 -0.069 0.000 1.131 110 G CA 0.984 45.954 45.100 -0.217 0.000 0.756 110 G HN 0.480 nan 8.290 nan 0.000 0.572 111 D N -0.619 119.672 120.400 -0.183 0.000 2.311 111 D HA -0.073 4.567 4.640 0.000 0.000 0.212 111 D C 1.343 177.671 176.300 0.047 0.000 0.972 111 D CA 0.664 54.626 54.000 -0.063 0.000 0.887 111 D CB -0.050 40.710 40.800 -0.067 0.000 0.915 111 D HN 0.573 nan 8.370 nan 0.000 0.497 112 W N 0.382 121.500 121.300 -0.305 0.000 3.008 112 W HA 0.371 5.031 4.660 0.000 0.000 0.355 112 W C -0.107 176.332 176.519 -0.132 0.000 1.095 112 W CA -0.698 56.411 57.345 -0.394 0.000 1.738 112 W CB -0.525 28.619 29.460 -0.526 0.000 1.091 112 W HN -0.080 nan 8.180 nan 0.000 0.574 113 L N 1.561 122.820 121.223 0.060 0.000 2.326 113 L HA 0.394 4.734 4.340 0.000 0.000 0.278 113 L C 0.181 177.108 176.870 0.094 0.000 1.092 113 L CA -0.585 54.244 54.840 -0.019 0.000 0.810 113 L CB 1.447 43.299 42.059 -0.346 0.000 1.153 113 L HN -0.366 nan 8.230 nan 0.000 0.439 114 V N 4.607 124.521 119.914 -0.000 0.000 2.444 114 V HA 0.523 4.643 4.120 0.000 0.000 0.294 114 V C -2.437 173.626 176.094 -0.052 0.000 1.022 114 V CA -2.172 60.124 62.300 -0.007 0.000 0.850 114 V CB 1.885 33.654 31.823 -0.089 0.000 0.992 114 V HN 0.517 nan 8.190 nan 0.000 0.426 115 P HA 0.076 nan 4.420 nan 0.000 0.265 115 P C -0.484 176.772 177.300 -0.074 0.000 1.187 115 P CA -0.030 63.076 63.100 0.010 0.000 0.766 115 P CB 0.332 32.050 31.700 0.029 0.000 0.820 116 L N 6.629 127.804 121.223 -0.081 0.000 2.500 116 L HA 0.264 4.605 4.340 0.000 0.000 0.272 116 L C -2.176 174.657 176.870 -0.062 0.000 1.149 116 L CA -1.517 53.248 54.840 -0.125 0.000 0.897 116 L CB -0.633 41.369 42.059 -0.094 0.000 1.178 116 L HN 0.281 nan 8.230 nan 0.000 0.473 117 P HA 0.076 nan 4.420 nan 0.000 0.273 117 P C -0.168 177.147 177.300 0.026 0.000 1.250 117 P CA -0.287 62.828 63.100 0.024 0.000 0.793 117 P CB 0.530 32.283 31.700 0.089 0.000 1.011 118 Q N 0.223 120.043 119.800 0.032 0.000 2.291 118 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 118 Q C 1.020 177.038 176.000 0.030 0.000 0.970 118 Q CA 1.312 57.130 55.803 0.024 0.000 0.876 118 Q CB -0.508 28.244 28.738 0.022 0.000 0.935 118 Q HN 0.339 nan 8.270 nan 0.000 0.455 119 N N -0.423 118.305 118.700 0.047 0.000 2.328 119 N HA 0.128 4.868 4.740 0.000 0.000 0.247 119 N C -1.262 174.282 175.510 0.056 0.000 1.165 119 N CA 0.041 53.120 53.050 0.047 0.000 0.873 119 N CB 0.333 38.855 38.487 0.058 0.000 1.125 119 N HN 0.136 nan 8.380 nan 0.000 0.513 120 L N 1.348 122.600 121.223 0.047 0.000 2.438 120 L HA 0.311 4.651 4.340 0.000 0.000 0.270 120 L C 0.095 176.964 176.870 -0.001 0.000 0.972 120 L CA -0.597 54.273 54.840 0.050 0.000 0.831 120 L CB 2.078 44.206 42.059 0.115 0.000 1.273 120 L HN 0.059 nan 8.230 nan 0.000 0.405 121 S N 2.283 117.963 115.700 -0.033 0.000 2.632 121 S HA 0.360 4.831 4.470 0.000 0.000 0.267 121 S C 1.229 175.766 174.600 -0.107 0.000 1.276 121 S CA -0.742 57.421 58.200 -0.062 0.000 0.998 121 S CB 1.350 64.505 63.200 -0.075 0.000 0.953 121 S HN 0.589 nan 8.310 nan 0.000 0.547 122 L N 0.792 121.949 121.223 -0.111 0.000 2.089 122 L HA -0.183 4.157 4.340 0.000 0.000 0.213 122 L C 2.866 179.519 176.870 -0.361 0.000 1.079 122 L CA 1.764 56.514 54.840 -0.150 0.000 0.758 122 L CB -0.495 41.537 42.059 -0.046 0.000 0.891 122 L HN 0.822 nan 8.230 nan 0.000 0.433 123 K N 0.301 120.380 120.400 -0.535 0.000 1.973 123 K HA -0.213 4.107 4.320 0.000 0.000 0.210 123 K C 1.950 178.306 176.600 -0.406 0.000 1.045 123 K CA 1.824 57.608 56.287 -0.837 0.000 0.937 123 K CB -0.106 32.018 32.500 -0.625 0.000 0.721 123 K HN 0.302 nan 8.250 nan 0.000 0.438 124 E N 0.766 120.809 120.200 -0.261 0.000 2.113 124 E HA -0.227 4.123 4.350 0.000 0.000 0.210 124 E C 1.015 177.541 176.600 -0.122 0.000 1.040 124 E CA 1.401 57.672 56.400 -0.215 0.000 0.847 124 E CB -0.345 29.258 29.700 -0.162 0.000 0.755 124 E HN 0.421 nan 8.360 nan 0.000 0.459 128 Y N 1.676 122.048 120.300 0.121 0.000 2.201 128 Y HA 0.400 4.950 4.550 0.001 0.000 0.292 128 Y C 1.895 177.879 175.900 0.141 0.000 1.119 128 Y CA 1.464 59.646 58.100 0.137 0.000 1.127 128 Y CB 0.071 38.660 38.460 0.216 0.000 1.019 128 Y HN 0.465 nan 8.280 nan 0.000 0.514 129 G N 0.006 109.040 108.800 0.390 0.000 2.752 129 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 129 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 129 G C 0.575 175.613 174.900 0.229 0.000 1.367 129 G CA 0.009 45.271 45.100 0.271 0.000 0.879 129 G HN 0.233 nan 8.290 nan 0.000 0.563 130 T N 1.100 115.746 114.554 0.153 0.000 2.833 130 T HA 0.071 4.421 4.350 0.000 0.000 0.269 130 T C 2.871 177.634 174.700 0.106 0.000 1.054 130 T CA 2.723 64.893 62.100 0.116 0.000 1.135 130 T CB -0.591 68.310 68.868 0.055 0.000 0.869 130 T HN 1.503 nan 8.240 nan 0.000 0.466 131 A N 1.506 124.385 122.820 0.099 0.000 1.859 131 A HA 0.016 4.336 4.320 0.000 0.000 0.217 131 A C 2.632 180.242 177.584 0.044 0.000 1.198 131 A CA 2.007 54.087 52.037 0.071 0.000 0.629 131 A CB -1.388 17.667 19.000 0.091 0.000 0.830 131 A HN 0.516 nan 8.150 nan 0.000 0.446 132 G N -2.205 106.646 108.800 0.085 0.000 2.448 132 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 132 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 132 G C 1.420 176.182 174.900 -0.229 0.000 1.135 132 G CA 0.963 46.067 45.100 0.007 0.000 0.784 132 G HN 0.493 nan 8.290 nan 0.000 0.543 133 F N 2.041 121.753 119.950 -0.397 0.000 2.206 133 F HA -0.003 4.525 4.527 0.001 0.000 0.298 133 F C 2.701 178.291 175.800 -0.350 0.000 1.090 133 F CA 1.785 59.446 58.000 -0.565 0.000 1.323 133 F CB -0.235 38.401 39.000 -0.607 0.000 1.028 133 F HN 0.073 nan 8.300 nan 0.000 0.492 134 T N 0.432 114.920 114.554 -0.109 0.000 2.759 134 T HA -0.178 4.172 4.350 0.000 0.000 0.269 134 T C 2.155 176.697 174.700 -0.263 0.000 1.042 134 T CA 1.398 63.393 62.100 -0.175 0.000 1.140 134 T CB -0.646 68.195 68.868 -0.045 0.000 0.864 134 T HN 0.374 nan 8.240 nan 0.000 0.455 135 A N 1.155 123.835 122.820 -0.232 0.000 1.898 135 A HA 0.399 4.719 4.320 0.000 0.000 0.214 135 A C 2.652 180.078 177.584 -0.263 0.000 1.183 135 A CA 1.388 53.301 52.037 -0.207 0.000 0.622 135 A CB -1.047 17.872 19.000 -0.134 0.000 0.824 135 A HN 0.466 nan 8.150 nan 0.000 0.444 136 A N -0.079 122.526 122.820 -0.359 0.000 1.892 136 A HA -0.125 4.195 4.320 0.000 0.000 0.218 136 A C 2.169 179.501 177.584 -0.420 0.000 1.188 136 A CA 1.899 53.694 52.037 -0.403 0.000 0.631 136 A CB -0.672 17.988 19.000 -0.567 0.000 0.822 136 A HN 0.847 nan 8.150 nan 0.000 0.447 137 L N -0.561 120.297 121.223 -0.608 0.000 2.109 137 L HA -0.025 4.315 4.340 0.000 0.000 0.207 137 L C 2.401 179.116 176.870 -0.258 0.000 1.086 137 L CA 2.286 56.812 54.840 -0.524 0.000 0.760 137 L CB -0.561 41.031 42.059 -0.778 0.000 0.910 137 L HN 0.258 nan 8.230 nan 0.000 0.437 138 S N -0.627 114.921 115.700 -0.253 0.000 2.368 138 S HA -0.231 4.239 4.470 0.000 0.000 0.226 138 S C 1.894 176.401 174.600 -0.154 0.000 1.044 138 S CA 1.869 59.960 58.200 -0.181 0.000 1.062 138 S CB -0.573 62.518 63.200 -0.182 0.000 0.931 138 S HN 0.381 nan 8.310 nan 0.000 0.440 139 V N 0.720 120.539 119.914 -0.158 0.000 2.379 139 V HA -0.140 3.980 4.120 0.000 0.000 0.245 139 V C 2.143 178.193 176.094 -0.075 0.000 1.044 139 V CA 1.993 64.216 62.300 -0.128 0.000 1.036 139 V CB -0.777 30.978 31.823 -0.113 0.000 0.664 139 V HN 0.498 nan 8.190 nan 0.000 0.453 140 H N 0.798 119.768 119.070 -0.167 0.000 2.321 140 H HA -0.175 4.382 4.556 0.002 0.000 0.295 140 H C 2.485 177.748 175.328 -0.109 0.000 1.102 140 H CA 2.107 58.073 56.048 -0.138 0.000 1.266 140 H CB 0.029 29.682 29.762 -0.182 0.000 1.363 140 H HN 0.147 nan 8.280 nan 0.000 0.492 141 R N -0.300 120.151 120.500 -0.081 0.000 2.090 141 R HA -0.046 4.294 4.340 0.000 0.000 0.228 141 R C 2.586 178.814 176.300 -0.121 0.000 1.110 141 R CA 1.114 57.150 56.100 -0.107 0.000 0.973 141 R CB -0.584 29.672 30.300 -0.075 0.000 0.869 141 R HN 0.363 nan 8.270 nan 0.000 0.440 142 L N 0.679 121.831 121.223 -0.118 0.000 2.156 142 L HA -0.081 4.259 4.340 0.000 0.000 0.208 142 L C 2.116 178.928 176.870 -0.096 0.000 1.095 142 L CA 1.175 55.951 54.840 -0.107 0.000 0.770 142 L CB -0.255 41.729 42.059 -0.126 0.000 0.914 142 L HN 0.132 nan 8.230 nan 0.000 0.439 143 E N -0.219 119.913 120.200 -0.114 0.000 2.204 143 E HA -0.225 4.125 4.350 0.000 0.000 0.194 143 E C 1.936 178.465 176.600 -0.119 0.000 0.989 143 E CA 0.799 57.145 56.400 -0.090 0.000 0.824 143 E CB -0.006 29.651 29.700 -0.073 0.000 0.756 143 E HN 0.593 nan 8.360 nan 0.000 0.477 144 Q N 0.028 119.729 119.800 -0.164 0.000 2.472 144 Q HA 0.041 4.382 4.340 0.000 0.000 0.208 144 Q C 0.648 176.598 176.000 -0.084 0.000 0.958 144 Q CA 0.344 56.065 55.803 -0.137 0.000 0.932 144 Q CB 0.257 28.906 28.738 -0.148 0.000 1.007 144 Q HN 0.149 nan 8.270 nan 0.000 0.508 145 N N -0.375 118.280 118.700 -0.075 0.000 2.467 145 N HA 0.135 4.875 4.740 0.000 0.000 0.278 145 N C 0.234 175.716 175.510 -0.047 0.000 1.306 145 N CA 0.557 53.574 53.050 -0.057 0.000 0.905 145 N CB 1.587 40.040 38.487 -0.056 0.000 1.236 145 N HN 0.367 nan 8.380 nan 0.000 0.509 146 G N 0.269 109.048 108.800 -0.035 0.000 2.213 146 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 146 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 146 G C 0.069 174.974 174.900 0.007 0.000 0.992 146 G CA -0.527 44.563 45.100 -0.017 0.000 0.632 146 G HN 0.320 nan 8.290 nan 0.000 0.511 147 L N 1.658 122.886 121.223 0.008 0.000 2.490 147 L HA 0.538 4.878 4.340 0.000 0.000 0.274 147 L C 0.303 177.273 176.870 0.167 0.000 1.201 147 L CA 1.332 56.207 54.840 0.058 0.000 0.869 147 L CB 1.208 43.268 42.059 0.002 0.000 1.123 147 L HN 0.414 nan 8.230 nan 0.000 0.484 148 S N 5.312 121.181 115.700 0.282 0.000 2.556 148 S HA 0.419 4.889 4.470 0.000 0.000 0.280 148 S C -2.625 172.098 174.600 0.205 0.000 1.141 148 S CA -0.821 57.524 58.200 0.242 0.000 0.883 148 S CB 2.106 65.352 63.200 0.075 0.000 1.103 148 S HN 0.438 nan 8.310 nan 0.000 0.453 149 P HA 0.305 nan 4.420 nan 0.000 0.228 149 P C -0.387 176.869 177.300 -0.073 0.000 1.748 149 P CA 0.186 63.104 63.100 -0.303 0.000 0.909 149 P CB -0.266 30.912 31.700 -0.869 0.000 1.882 150 E N -1.527 118.679 120.200 0.010 0.000 2.608 150 E HA 0.063 4.413 4.350 0.000 0.000 0.204 150 E C 1.418 178.044 176.600 0.044 0.000 0.884 150 E CA -0.027 56.379 56.400 0.010 0.000 1.533 150 E CB -0.562 29.134 29.700 -0.006 0.000 1.559 150 E HN -0.155 nan 8.360 nan 0.000 0.864 151 K N 1.018 121.457 120.400 0.065 0.000 2.189 151 K HA 0.014 4.334 4.320 0.000 0.000 0.207 151 K C 0.941 177.591 176.600 0.083 0.000 1.046 151 K CA 1.648 57.981 56.287 0.077 0.000 0.928 151 K CB -0.393 32.163 32.500 0.093 0.000 0.720 151 K HN 0.308 nan 8.250 nan 0.000 0.458 152 G N -2.121 106.744 108.800 0.107 0.000 2.325 152 G HA2 0.026 3.987 3.960 0.000 0.000 0.285 152 G HA3 0.026 3.987 3.960 0.000 0.000 0.285 152 G C -1.137 173.858 174.900 0.158 0.000 1.303 152 G CA -0.434 44.732 45.100 0.109 0.000 0.970 152 G HN 0.175 nan 8.290 nan 0.000 0.490 153 S N -1.401 114.407 115.700 0.180 0.000 2.617 153 S HA 0.710 5.180 4.470 0.000 0.000 0.269 153 S C -0.014 174.702 174.600 0.194 0.000 1.292 153 S CA -0.436 57.888 58.200 0.206 0.000 1.010 153 S CB 1.858 65.191 63.200 0.221 0.000 0.944 153 S HN 1.418 nan 8.310 nan 0.000 0.536 154 V N 1.981 121.930 119.914 0.058 0.000 2.495 154 V HA 0.463 4.583 4.120 0.000 0.000 0.298 154 V C -0.370 175.607 176.094 -0.195 0.000 1.031 154 V CA -0.837 61.410 62.300 -0.088 0.000 0.871 154 V CB 1.357 33.026 31.823 -0.257 0.000 0.988 154 V HN 0.847 nan 8.190 nan 0.000 0.432 155 L N 5.932 126.939 121.223 -0.361 0.000 2.307 155 L HA 0.704 5.044 4.340 0.000 0.000 0.282 155 L C -0.510 176.134 176.870 -0.377 0.000 1.051 155 L CA 0.252 54.751 54.840 -0.569 0.000 0.804 155 L CB 1.629 43.066 42.059 -1.037 0.000 1.197 155 L HN 0.452 nan 8.230 nan 0.000 0.431 156 V N 4.615 124.346 119.914 -0.304 0.000 2.444 156 V HA 0.474 4.594 4.120 0.000 0.000 0.294 156 V C 0.220 176.188 176.094 -0.210 0.000 1.022 156 V CA -0.437 61.731 62.300 -0.220 0.000 0.850 156 V CB 1.648 33.376 31.823 -0.159 0.000 0.992 156 V HN 0.905 nan 8.190 nan 0.000 0.426 157 T N 2.850 117.290 114.554 -0.190 0.000 2.944 157 T HA 0.566 4.917 4.350 0.000 0.000 0.284 157 T C 1.001 175.641 174.700 -0.101 0.000 1.010 157 T CA 0.749 62.753 62.100 -0.159 0.000 1.025 157 T CB 1.268 70.041 68.868 -0.158 0.000 1.079 157 T HN 1.441 nan 8.240 nan 0.000 0.516 158 G N 1.331 110.091 108.800 -0.067 0.000 2.361 158 G HA2 -0.101 3.859 3.960 0.000 0.000 0.294 158 G HA3 -0.101 3.859 3.960 0.000 0.000 0.294 158 G C 0.399 175.288 174.900 -0.019 0.000 1.004 158 G CA 0.423 45.501 45.100 -0.037 0.000 0.870 158 G HN 1.074 nan 8.290 nan 0.000 0.510 159 A N -2.067 120.739 122.820 -0.023 0.000 2.387 159 A HA 0.692 5.013 4.320 0.000 0.000 0.251 159 A C 1.717 179.336 177.584 0.057 0.000 1.113 159 A CA 1.695 53.728 52.037 -0.007 0.000 0.794 159 A CB 0.150 19.133 19.000 -0.028 0.000 1.069 159 A HN 1.609 nan 8.150 nan 0.000 0.506 160 T N -1.524 113.102 114.554 0.121 0.000 11.300 160 T HA -0.182 4.168 4.350 0.000 0.000 0.372 160 T C 1.033 175.832 174.700 0.164 0.000 1.758 160 T CA 2.210 64.447 62.100 0.229 0.000 2.871 160 T CB -1.750 67.200 68.868 0.137 0.000 2.366 160 T HN 2.018 nan 8.240 nan 0.000 0.677 161 G N -0.385 108.473 108.800 0.096 0.000 2.516 161 G HA2 0.511 4.471 3.960 0.000 0.000 0.276 161 G HA3 0.511 4.471 3.960 0.000 0.000 0.276 161 G C 1.218 176.170 174.900 0.087 0.000 1.390 161 G CA 0.378 45.528 45.100 0.084 0.000 1.050 161 G HN 0.641 nan 8.290 nan 0.000 0.519 162 G N -1.354 107.495 108.800 0.082 0.000 2.464 162 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 162 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 162 G C 1.704 176.639 174.900 0.058 0.000 1.218 162 G CA 1.432 46.582 45.100 0.084 0.000 0.794 162 G HN 0.456 nan 8.290 nan 0.000 0.542 163 V N 1.586 121.516 119.914 0.026 0.000 2.343 163 V HA -0.043 4.077 4.120 0.000 0.000 0.247 163 V C 3.085 179.165 176.094 -0.023 0.000 1.051 163 V CA 2.002 64.296 62.300 -0.011 0.000 1.036 163 V CB -1.027 30.772 31.823 -0.040 0.000 0.654 163 V HN 0.454 nan 8.190 nan 0.000 0.451 164 G N -0.335 108.455 108.800 -0.017 0.000 2.448 164 G HA2 -0.026 3.934 3.960 0.000 0.000 0.218 164 G HA3 -0.026 3.934 3.960 0.000 0.000 0.218 164 G C 1.531 176.413 174.900 -0.031 0.000 1.135 164 G CA 0.817 45.893 45.100 -0.040 0.000 0.784 164 G HN 0.574 nan 8.290 nan 0.000 0.543 165 G N 1.179 109.983 108.800 0.007 0.000 2.404 165 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 165 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 165 G C 1.726 176.617 174.900 -0.016 0.000 1.189 165 G CA 0.642 45.749 45.100 0.012 0.000 0.789 165 G HN 0.390 nan 8.290 nan 0.000 0.533 166 I N 1.564 122.146 120.570 0.020 0.000 2.286 166 I HA -0.162 4.008 4.170 0.000 0.000 0.248 166 I C 3.293 179.405 176.117 -0.008 0.000 1.115 166 I CA 0.885 62.206 61.300 0.035 0.000 1.392 166 I CB -0.200 37.850 38.000 0.083 0.000 1.065 166 I HN 0.240 nan 8.210 nan 0.000 0.418 167 A N 0.563 123.357 122.820 -0.044 0.000 1.940 167 A HA -0.173 4.148 4.320 0.000 0.000 0.219 167 A C 2.438 179.975 177.584 -0.078 0.000 1.176 167 A CA 1.827 53.816 52.037 -0.080 0.000 0.631 167 A CB -0.989 17.948 19.000 -0.106 0.000 0.814 167 A HN 0.254 nan 8.150 nan 0.000 0.446 168 V N 0.218 120.088 119.914 -0.074 0.000 2.332 168 V HA -0.173 3.947 4.120 0.000 0.000 0.248 168 V C 1.811 177.878 176.094 -0.046 0.000 1.055 168 V CA 1.592 63.849 62.300 -0.073 0.000 1.038 168 V CB -0.910 30.859 31.823 -0.090 0.000 0.651 168 V HN 0.494 nan 8.190 nan 0.000 0.450 172 N N 0.344 119.103 118.700 0.098 0.000 2.207 172 N HA -0.203 4.537 4.740 0.000 0.000 0.182 172 N C 1.705 177.255 175.510 0.066 0.000 1.020 172 N CA 1.250 54.348 53.050 0.079 0.000 0.858 172 N CB 0.465 38.971 38.487 0.031 0.000 0.991 172 N HN 0.167 nan 8.380 nan 0.000 0.427 173 K N 1.120 121.556 120.400 0.061 0.000 2.063 173 K HA -0.054 4.266 4.320 0.000 0.000 0.208 173 K C 1.741 178.369 176.600 0.046 0.000 1.048 173 K CA 1.160 57.476 56.287 0.049 0.000 0.928 173 K CB 0.060 32.592 32.500 0.054 0.000 0.713 173 K HN 0.054 nan 8.250 nan 0.000 0.442 174 R N -0.669 119.885 120.500 0.089 0.000 2.328 174 R HA 0.018 4.358 4.340 0.000 0.000 0.207 174 R C 1.066 177.305 176.300 -0.102 0.000 1.056 174 R CA 0.997 57.121 56.100 0.040 0.000 1.016 174 R CB -0.334 30.078 30.300 0.186 0.000 0.872 174 R HN 0.622 nan 8.270 nan 0.000 0.471 175 G N -0.170 108.609 108.800 -0.036 0.000 2.157 175 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 175 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 175 G C -0.046 174.783 174.900 -0.118 0.000 0.979 175 G CA 0.036 45.081 45.100 -0.091 0.000 0.650 175 G HN 0.295 nan 8.290 nan 0.000 0.529 176 Y N 1.147 121.443 120.300 -0.007 0.000 2.258 176 Y HA 0.446 4.997 4.550 0.001 0.000 0.345 176 Y C 0.894 176.794 175.900 0.000 0.000 1.303 176 Y CA -0.096 58.002 58.100 -0.003 0.000 1.537 176 Y CB 0.475 38.930 38.460 -0.009 0.000 1.383 176 Y HN 0.061 nan 8.280 nan 0.000 0.606 177 D N 0.807 121.337 120.400 0.216 0.000 2.274 177 D HA 0.317 4.957 4.640 0.000 0.000 0.239 177 D C -0.807 175.560 176.300 0.112 0.000 1.104 177 D CA -0.096 53.981 54.000 0.127 0.000 0.840 177 D CB 1.666 42.530 40.800 0.107 0.000 1.100 177 D HN 0.105 nan 8.370 nan 0.000 0.477 178 V N 2.112 122.066 119.914 0.066 0.000 2.612 178 V HA 0.380 4.500 4.120 0.000 0.000 0.301 178 V C 0.290 176.388 176.094 0.007 0.000 1.046 178 V CA -0.750 61.559 62.300 0.015 0.000 0.946 178 V CB 2.247 34.066 31.823 -0.008 0.000 1.003 178 V HN 0.259 nan 8.190 nan 0.000 0.459 179 V N 3.112 122.998 119.914 -0.047 0.000 2.409 179 V HA 0.677 4.797 4.120 0.000 0.000 0.290 179 V C 0.206 176.223 176.094 -0.128 0.000 1.017 179 V CA -0.561 61.713 62.300 -0.044 0.000 0.841 179 V CB 1.573 33.406 31.823 0.017 0.000 1.003 179 V HN 1.003 nan 8.190 nan 0.000 0.426 180 A N 3.945 126.718 122.820 -0.079 0.000 2.301 180 A HA 0.787 5.107 4.320 0.000 0.000 0.298 180 A C 0.263 177.803 177.584 -0.073 0.000 1.185 180 A CA -0.252 51.732 52.037 -0.088 0.000 0.830 180 A CB 0.732 19.700 19.000 -0.055 0.000 1.112 180 A HN 0.703 nan 8.150 nan 0.000 0.508 181 S N 0.957 116.602 115.700 -0.091 0.000 2.525 181 S HA 0.774 5.244 4.470 0.000 0.000 0.290 181 S C -0.075 174.515 174.600 -0.017 0.000 1.152 181 S CA -0.432 57.740 58.200 -0.048 0.000 1.072 181 S CB 1.413 64.574 63.200 -0.065 0.000 1.027 181 S HN 0.898 nan 8.310 nan 0.000 0.500 182 T N -0.503 114.057 114.554 0.010 0.000 2.916 182 T HA 0.506 4.856 4.350 0.000 0.000 0.305 182 T C 1.320 176.037 174.700 0.027 0.000 1.119 182 T CA -0.633 61.481 62.100 0.023 0.000 1.008 182 T CB 1.356 70.249 68.868 0.040 0.000 1.129 182 T HN 0.514 nan 8.240 nan 0.000 0.480 183 G N 1.673 110.490 108.800 0.028 0.000 2.550 183 G HA2 -0.188 3.772 3.960 0.000 0.000 0.222 183 G HA3 -0.188 3.772 3.960 0.000 0.000 0.222 183 G C 0.566 175.483 174.900 0.028 0.000 1.113 183 G CA 0.850 45.967 45.100 0.029 0.000 0.748 183 G HN 0.985 nan 8.290 nan 0.000 0.585 184 N N -0.442 118.276 118.700 0.031 0.000 2.314 184 N HA 0.315 5.055 4.740 0.000 0.000 0.304 184 N C -0.280 175.249 175.510 0.032 0.000 1.073 184 N CA -0.919 52.147 53.050 0.027 0.000 0.822 184 N CB 1.289 39.789 38.487 0.021 0.000 1.280 184 N HN -0.134 nan 8.380 nan 0.000 0.489 185 R N 1.007 121.524 120.500 0.027 0.000 2.861 185 R HA 0.095 4.435 4.340 0.000 0.000 0.268 185 R C 0.388 176.706 176.300 0.030 0.000 1.027 185 R CA 0.078 56.195 56.100 0.029 0.000 1.163 185 R CB -0.312 30.002 30.300 0.023 0.000 1.060 185 R HN 0.862 nan 8.270 nan 0.000 0.483 186 E N -0.953 119.268 120.200 0.035 0.000 3.734 186 E HA -0.229 4.122 4.350 0.000 0.000 0.148 186 E C 1.282 177.913 176.600 0.052 0.000 0.888 186 E CA 1.874 58.294 56.400 0.033 0.000 2.839 186 E CB -1.814 27.896 29.700 0.016 0.000 1.430 186 E HN 0.517 nan 8.360 nan 0.000 0.666 187 A N 2.241 125.098 122.820 0.061 0.000 1.899 187 A HA -0.298 4.022 4.320 0.000 0.000 0.230 187 A C 2.317 179.996 177.584 0.157 0.000 1.593 187 A CA 5.038 57.157 52.037 0.136 0.000 0.728 187 A CB -1.452 17.628 19.000 0.133 0.000 0.848 187 A HN 1.211 nan 8.150 nan 0.000 0.490 188 A N -0.395 122.483 122.820 0.096 0.000 1.883 188 A HA -0.439 3.881 4.320 0.000 0.000 0.226 188 A C 1.653 179.283 177.584 0.076 0.000 1.512 188 A CA 3.008 55.088 52.037 0.072 0.000 0.738 188 A CB -1.604 17.426 19.000 0.050 0.000 0.848 188 A HN 0.628 nan 8.150 nan 0.000 0.477 189 D N -2.188 118.259 120.400 0.078 0.000 2.170 189 D HA -0.226 4.414 4.640 0.000 0.000 0.193 189 D C 1.673 178.035 176.300 0.104 0.000 1.004 189 D CA 1.987 56.032 54.000 0.075 0.000 0.860 189 D CB -0.423 40.419 40.800 0.071 0.000 0.931 189 D HN 0.732 nan 8.370 nan 0.000 0.448 190 Y N 1.101 121.406 120.300 0.009 0.000 2.133 190 Y HA -0.140 4.411 4.550 0.001 0.000 0.287 190 Y C 1.968 177.873 175.900 0.008 0.000 1.134 190 Y CA 1.312 59.418 58.100 0.009 0.000 1.133 190 Y CB -0.540 37.925 38.460 0.009 0.000 0.987 190 Y HN -0.051 nan 8.280 nan 0.000 0.502 191 L N 0.628 121.773 121.223 -0.131 0.000 2.043 191 L HA -0.289 4.051 4.340 0.000 0.000 0.212 191 L C 2.458 179.246 176.870 -0.136 0.000 1.075 191 L CA 1.888 56.607 54.840 -0.202 0.000 0.752 191 L CB -0.728 41.305 42.059 -0.044 0.000 0.891 191 L HN 0.179 nan 8.230 nan 0.000 0.432 192 K N -0.296 120.072 120.400 -0.054 0.000 2.280 192 K HA -0.201 4.119 4.320 0.000 0.000 0.202 192 K C 2.020 178.589 176.600 -0.051 0.000 1.047 192 K CA 1.025 57.291 56.287 -0.035 0.000 0.942 192 K CB -0.082 32.417 32.500 -0.003 0.000 0.739 192 K HN 0.434 nan 8.250 nan 0.000 0.457 193 Q N 0.651 120.405 119.800 -0.078 0.000 2.350 193 Q HA 0.087 4.427 4.340 0.000 0.000 0.225 193 Q C 1.893 177.826 176.000 -0.111 0.000 0.878 193 Q CA 0.015 55.780 55.803 -0.063 0.000 0.935 193 Q CB 0.450 29.178 28.738 -0.017 0.000 1.099 193 Q HN 0.270 nan 8.270 nan 0.000 0.527 194 L N -0.159 120.930 121.223 -0.224 0.000 2.261 194 L HA -0.099 4.241 4.340 0.000 0.000 0.216 194 L C 1.373 178.166 176.870 -0.128 0.000 1.114 194 L CA 1.562 56.262 54.840 -0.233 0.000 0.777 194 L CB -0.089 41.746 42.059 -0.373 0.000 0.910 194 L HN 0.581 nan 8.230 nan 0.000 0.440 195 G N -1.674 107.069 108.800 -0.096 0.000 2.367 195 G HA2 -0.151 3.810 3.960 0.000 0.000 0.181 195 G HA3 -0.151 3.810 3.960 0.000 0.000 0.181 195 G C 0.409 175.286 174.900 -0.038 0.000 1.000 195 G CA -0.201 44.870 45.100 -0.049 0.000 0.693 195 G HN 0.416 nan 8.290 nan 0.000 0.480 196 A N 1.186 123.971 122.820 -0.057 0.000 2.580 196 A HA 0.501 4.821 4.320 0.000 0.000 0.244 196 A C 1.641 179.220 177.584 -0.010 0.000 1.045 196 A CA 1.577 53.594 52.037 -0.034 0.000 0.761 196 A CB 0.204 19.180 19.000 -0.040 0.000 0.962 196 A HN 1.715 nan 8.150 nan 0.000 0.512 197 S N 0.952 116.657 115.700 0.009 0.000 2.575 197 S HA 0.222 4.692 4.470 0.000 0.000 0.215 197 S C 0.335 174.952 174.600 0.029 0.000 0.966 197 S CA 0.482 58.695 58.200 0.021 0.000 0.911 197 S CB -0.106 63.112 63.200 0.030 0.000 0.780 197 S HN 0.900 nan 8.310 nan 0.000 0.514 198 E N 0.081 120.298 120.200 0.028 0.000 2.375 198 E HA 0.475 4.825 4.350 0.000 0.000 0.280 198 E C -2.050 174.568 176.600 0.030 0.000 0.972 198 E CA -0.852 55.571 56.400 0.039 0.000 0.782 198 E CB 2.121 31.860 29.700 0.065 0.000 1.229 198 E HN 0.079 nan 8.360 nan 0.000 0.439 199 V N 4.507 124.442 119.914 0.035 0.000 2.448 199 V HA 0.549 4.670 4.120 0.000 0.000 0.295 199 V C 0.234 176.356 176.094 0.045 0.000 1.025 199 V CA -0.601 61.718 62.300 0.031 0.000 0.859 199 V CB 0.824 32.665 31.823 0.030 0.000 0.988 199 V HN 0.617 nan 8.190 nan 0.000 0.431 200 I N 1.570 122.167 120.570 0.045 0.000 3.108 200 I HA 0.919 5.090 4.170 0.000 0.000 0.312 200 I C 0.278 176.426 176.117 0.051 0.000 1.095 200 I CA -0.581 60.759 61.300 0.068 0.000 1.000 200 I CB 2.423 40.495 38.000 0.119 0.000 1.229 200 I HN 0.609 nan 8.210 nan 0.000 0.454 201 S N 2.147 117.880 115.700 0.055 0.000 2.713 201 S HA 0.400 4.870 4.470 0.000 0.000 0.277 201 S C 1.026 175.654 174.600 0.046 0.000 1.168 201 S CA -0.377 57.848 58.200 0.042 0.000 0.994 201 S CB 1.475 64.697 63.200 0.037 0.000 1.054 201 S HN 0.905 nan 8.310 nan 0.000 0.555 202 R N 0.291 120.815 120.500 0.040 0.000 2.105 202 R HA -0.111 4.229 4.340 0.000 0.000 0.239 202 R C 1.741 178.083 176.300 0.070 0.000 1.135 202 R CA 1.981 58.111 56.100 0.050 0.000 0.967 202 R CB -0.485 29.842 30.300 0.046 0.000 0.861 202 R HN 0.798 nan 8.270 nan 0.000 0.442 203 E N 0.230 120.457 120.200 0.045 0.000 2.208 203 E HA -0.118 4.232 4.350 0.000 0.000 0.193 203 E C 1.200 177.831 176.600 0.052 0.000 0.988 203 E CA 1.195 57.607 56.400 0.019 0.000 0.828 203 E CB 0.081 29.777 29.700 -0.007 0.000 0.763 203 E HN 0.396 nan 8.360 nan 0.000 0.478 204 D N -0.411 120.039 120.400 0.084 0.000 2.317 204 D HA -0.061 4.579 4.640 0.000 0.000 0.211 204 D C 1.650 178.080 176.300 0.217 0.000 0.966 204 D CA 0.510 54.587 54.000 0.128 0.000 0.876 204 D CB 0.330 41.214 40.800 0.139 0.000 0.927 204 D HN 0.100 nan 8.370 nan 0.000 0.519 205 V N -0.385 119.646 119.914 0.194 0.000 2.446 205 V HA -0.092 4.028 4.120 0.000 0.000 0.244 205 V C 0.415 176.686 176.094 0.295 0.000 1.039 205 V CA 0.765 63.211 62.300 0.243 0.000 1.045 205 V CB -0.259 31.611 31.823 0.079 0.000 0.681 205 V HN 0.163 nan 8.190 nan 0.000 0.459 206 Y N -0.372 119.974 120.300 0.076 0.000 2.358 206 Y HA 0.542 5.092 4.550 0.000 0.000 0.324 206 Y C -0.500 175.425 175.900 0.041 0.000 1.123 206 Y CA -0.768 57.366 58.100 0.057 0.000 1.067 206 Y CB 1.881 40.368 38.460 0.044 0.000 1.230 206 Y HN 0.015 nan 8.280 nan 0.000 0.429 207 D N 2.369 122.529 120.400 -0.399 0.000 2.410 207 D HA 0.096 4.736 4.640 0.000 0.000 0.218 207 D C 1.977 178.043 176.300 -0.389 0.000 1.359 207 D CA 1.225 54.943 54.000 -0.470 0.000 1.348 207 D CB -0.130 40.552 40.800 -0.197 0.000 1.797 207 D HN 0.796 nan 8.370 nan 0.000 0.409 208 G N 1.108 109.811 108.800 -0.163 0.000 4.946 208 G HA2 -0.417 3.543 3.960 0.000 0.000 0.224 208 G HA3 -0.417 3.543 3.960 0.000 0.000 0.224 208 G C 1.130 176.007 174.900 -0.038 0.000 1.018 208 G CA 3.099 48.161 45.100 -0.063 0.000 0.587 208 G HN 0.834 nan 8.290 nan 0.000 0.859 209 T N -1.452 113.033 114.554 -0.116 0.000 4.398 209 T HA -0.330 4.020 4.350 0.000 0.000 0.345 209 T C 0.844 175.676 174.700 0.219 0.000 1.217 209 T CA 1.314 63.498 62.100 0.139 0.000 0.932 209 T CB -0.710 68.220 68.868 0.103 0.000 0.888 209 T HN 0.682 nan 8.240 nan 0.000 0.388 210 L N 1.334 122.664 121.223 0.179 0.000 2.416 210 L HA 0.747 5.087 4.340 0.000 0.000 0.263 210 L C 0.506 177.433 176.870 0.095 0.000 1.065 210 L CA -0.998 53.932 54.840 0.150 0.000 0.798 210 L CB 1.110 43.242 42.059 0.123 0.000 1.267 210 L HN 0.893 nan 8.230 nan 0.000 0.467 211 K N -0.173 120.275 120.400 0.080 0.000 2.560 211 K HA 0.243 4.563 4.320 0.000 0.000 0.276 211 K C -0.008 176.622 176.600 0.049 0.000 1.025 211 K CA 0.080 56.397 56.287 0.049 0.000 0.974 211 K CB 1.304 33.826 32.500 0.036 0.000 1.347 211 K HN 0.651 nan 8.250 nan 0.000 0.447 212 A N 4.647 127.490 122.820 0.038 0.000 1.887 212 A HA -0.161 4.159 4.320 0.000 0.000 0.225 212 A C 0.534 178.162 177.584 0.074 0.000 1.464 212 A CA 1.408 53.486 52.037 0.068 0.000 0.717 212 A CB -0.674 18.296 19.000 -0.051 0.000 0.848 212 A HN 0.562 nan 8.150 nan 0.000 0.477 213 L N -0.479 120.755 121.223 0.018 0.000 2.322 213 L HA 0.505 4.845 4.340 0.000 0.000 0.281 213 L C -0.230 176.637 176.870 -0.004 0.000 1.014 213 L CA -0.535 54.311 54.840 0.011 0.000 0.815 213 L CB 2.029 44.088 42.059 0.001 0.000 1.247 213 L HN 0.258 nan 8.230 nan 0.000 0.421 214 S N 0.969 116.665 115.700 -0.006 0.000 2.798 214 S HA 0.471 4.941 4.470 0.000 0.000 0.312 214 S C -0.496 174.078 174.600 -0.043 0.000 1.122 214 S CA -1.012 57.176 58.200 -0.020 0.000 0.949 214 S CB 1.532 64.724 63.200 -0.013 0.000 1.235 214 S HN 0.414 nan 8.310 nan 0.000 0.552 215 K N 1.519 121.880 120.400 -0.066 0.000 2.436 215 K HA 0.060 4.380 4.320 0.000 0.000 0.275 215 K C -0.076 176.439 176.600 -0.142 0.000 0.999 215 K CA 0.234 56.463 56.287 -0.096 0.000 0.980 215 K CB 0.200 32.636 32.500 -0.107 0.000 0.919 215 K HN 0.446 nan 8.250 nan 0.000 0.484 216 Q N 2.469 122.191 119.800 -0.131 0.000 2.297 216 Q HA -0.023 4.317 4.340 0.000 0.000 0.267 216 Q C 0.345 176.175 176.000 -0.284 0.000 1.006 216 Q CA 0.376 56.087 55.803 -0.152 0.000 0.896 216 Q CB 1.087 29.777 28.738 -0.080 0.000 1.186 216 Q HN 0.561 nan 8.270 nan 0.000 0.392 217 Q N 1.524 121.037 119.800 -0.479 0.000 2.342 217 Q HA 0.120 4.460 4.340 0.000 0.000 0.261 217 Q C -0.671 174.852 176.000 -0.794 0.000 0.841 217 Q CA 0.277 55.566 55.803 -0.857 0.000 0.969 217 Q CB 1.305 28.994 28.738 -1.749 0.000 1.136 217 Q HN 0.565 nan 8.270 nan 0.000 0.528 218 W N 1.180 122.473 121.300 -0.011 0.000 2.957 218 W HA 0.304 4.963 4.660 -0.002 0.000 0.336 218 W C 0.670 177.175 176.519 -0.023 0.000 1.087 218 W CA -0.780 56.555 57.345 -0.017 0.000 1.235 218 W CB 0.940 30.383 29.460 -0.029 0.000 1.399 218 W HN 0.154 nan 8.180 nan 0.000 0.480 219 Q N 1.614 121.539 119.800 0.208 0.000 2.242 219 Q HA -0.056 4.284 4.340 0.000 0.000 0.211 219 Q C 0.648 176.697 176.000 0.082 0.000 0.992 219 Q CA 2.244 58.118 55.803 0.119 0.000 0.889 219 Q CB 0.166 28.971 28.738 0.112 0.000 0.913 219 Q HN 0.718 nan 8.270 nan 0.000 0.422 220 G N -1.860 106.998 108.800 0.096 0.000 2.322 220 G HA2 0.523 4.483 3.960 0.000 0.000 0.295 220 G HA3 0.523 4.483 3.960 0.000 0.000 0.295 220 G C -2.057 172.804 174.900 -0.067 0.000 1.369 220 G CA -0.340 44.756 45.100 -0.007 0.000 0.821 220 G HN 0.389 nan 8.290 nan 0.000 0.536 221 A N -1.158 121.589 122.820 -0.121 0.000 2.594 221 A HA 0.787 5.107 4.320 0.000 0.000 0.295 221 A C -1.278 176.200 177.584 -0.177 0.000 1.071 221 A CA -0.490 51.433 52.037 -0.189 0.000 0.685 221 A CB 1.837 20.709 19.000 -0.213 0.000 1.285 221 A HN 1.689 nan 8.150 nan 0.000 0.405 222 V N 2.149 121.947 119.914 -0.194 0.000 2.333 222 V HA 0.446 4.566 4.120 0.000 0.000 0.274 222 V C -0.805 175.198 176.094 -0.153 0.000 1.028 222 V CA -0.036 62.165 62.300 -0.166 0.000 0.851 222 V CB 1.062 32.783 31.823 -0.170 0.000 1.000 222 V HN 0.857 nan 8.190 nan 0.000 0.456 223 D N 7.398 127.719 120.400 -0.131 0.000 2.440 223 D HA 0.437 5.077 4.640 0.000 0.000 0.252 223 D C -1.859 174.378 176.300 -0.106 0.000 1.180 223 D CA -1.869 52.059 54.000 -0.121 0.000 0.894 223 D CB 2.487 43.220 40.800 -0.112 0.000 1.111 223 D HN 0.240 nan 8.370 nan 0.000 0.544 224 P HA 0.075 nan 4.420 nan 0.000 0.251 224 P C -0.074 177.160 177.300 -0.110 0.000 1.223 224 P CA 0.009 63.047 63.100 -0.103 0.000 0.796 224 P CB 0.626 32.271 31.700 -0.092 0.000 1.068 225 V N 0.949 120.803 119.914 -0.098 0.000 2.257 225 V HA 0.375 4.495 4.120 0.000 0.000 0.269 225 V C 1.522 177.565 176.094 -0.085 0.000 1.040 225 V CA -0.179 62.067 62.300 -0.091 0.000 0.813 225 V CB 0.477 32.257 31.823 -0.071 0.000 1.065 225 V HN 0.074 nan 8.190 nan 0.000 0.457 226 G N 3.343 112.091 108.800 -0.086 0.000 2.632 226 G HA2 0.404 4.364 3.960 0.000 0.000 0.183 226 G HA3 0.404 4.364 3.960 0.000 0.000 0.183 226 G C 0.853 175.703 174.900 -0.082 0.000 1.592 226 G CA 0.690 45.743 45.100 -0.078 0.000 0.880 226 G HN 1.371 nan 8.290 nan 0.000 0.399 227 G N -0.708 108.046 108.800 -0.077 0.000 2.726 227 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 227 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 227 G C 0.782 175.593 174.900 -0.148 0.000 1.352 227 G CA 0.767 45.813 45.100 -0.089 0.000 0.906 227 G HN 0.616 nan 8.290 nan 0.000 0.566 228 K N -0.398 119.883 120.400 -0.199 0.000 2.097 228 K HA -0.233 4.087 4.320 0.000 0.000 0.214 228 K C 2.711 178.901 176.600 -0.683 0.000 1.052 228 K CA 2.600 58.640 56.287 -0.412 0.000 0.932 228 K CB -0.421 31.802 32.500 -0.462 0.000 0.716 228 K HN 0.672 nan 8.250 nan 0.000 0.455 229 Q N 0.183 119.649 119.800 -0.557 0.000 2.112 229 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 229 Q C 1.987 177.853 176.000 -0.223 0.000 0.987 229 Q CA 1.814 57.383 55.803 -0.389 0.000 0.858 229 Q CB -0.211 28.478 28.738 -0.082 0.000 0.905 229 Q HN 0.315 nan 8.270 nan 0.000 0.420 230 L N 0.560 121.683 121.223 -0.167 0.000 2.005 230 L HA -0.036 4.304 4.340 0.000 0.000 0.207 230 L C 2.322 179.144 176.870 -0.081 0.000 1.072 230 L CA 2.279 57.059 54.840 -0.099 0.000 0.744 230 L CB -1.053 40.961 42.059 -0.074 0.000 0.895 230 L HN 0.242 nan 8.230 nan 0.000 0.433 231 A N -1.197 121.558 122.820 -0.107 0.000 1.958 231 A HA -0.304 4.016 4.320 0.000 0.000 0.221 231 A C 2.545 180.097 177.584 -0.053 0.000 1.178 231 A CA 2.297 54.296 52.037 -0.064 0.000 0.642 231 A CB -1.259 17.701 19.000 -0.068 0.000 0.816 231 A HN 0.616 nan 8.150 nan 0.000 0.453 232 S N -0.293 115.335 115.700 -0.120 0.000 2.357 232 S HA -0.107 4.363 4.470 0.000 0.000 0.221 232 S C 2.029 176.671 174.600 0.070 0.000 1.031 232 S CA 1.381 59.588 58.200 0.012 0.000 0.982 232 S CB -0.463 62.811 63.200 0.123 0.000 0.853 232 S HN 0.722 nan 8.310 nan 0.000 0.458 233 L N 1.322 122.579 121.223 0.058 0.000 2.093 233 L HA 0.009 4.350 4.340 0.000 0.000 0.208 233 L C 2.116 179.044 176.870 0.097 0.000 1.085 233 L CA 1.612 56.534 54.840 0.137 0.000 0.755 233 L CB -1.917 40.202 42.059 0.101 0.000 0.904 233 L HN 0.366 nan 8.230 nan 0.000 0.435 234 L N 1.735 122.970 121.223 0.019 0.000 1.997 234 L HA -0.266 4.074 4.340 0.000 0.000 0.216 234 L C 3.037 179.881 176.870 -0.044 0.000 1.074 234 L CA 2.207 57.015 54.840 -0.053 0.000 0.763 234 L CB -1.208 40.801 42.059 -0.084 0.000 0.890 234 L HN 0.560 nan 8.230 nan 0.000 0.434 235 S N -0.438 115.267 115.700 0.009 0.000 2.528 235 S HA -0.182 4.288 4.470 0.000 0.000 0.244 235 S C 1.504 176.118 174.600 0.022 0.000 0.982 235 S CA 1.219 59.432 58.200 0.020 0.000 0.953 235 S CB -0.276 62.951 63.200 0.045 0.000 0.754 235 S HN 0.455 nan 8.310 nan 0.000 0.529 236 K N 0.134 120.572 120.400 0.062 0.000 2.387 236 K HA 0.385 4.705 4.320 0.000 0.000 0.203 236 K C -0.457 176.157 176.600 0.022 0.000 1.030 236 K CA -0.307 55.986 56.287 0.011 0.000 1.099 236 K CB 0.501 32.998 32.500 -0.005 0.000 0.863 236 K HN 0.304 nan 8.250 nan 0.000 0.529 237 I N 3.449 124.056 120.570 0.061 0.000 2.496 237 I HA -0.006 4.164 4.170 0.000 0.000 0.285 237 I C 1.052 177.173 176.117 0.007 0.000 1.080 237 I CA -0.088 61.249 61.300 0.061 0.000 1.404 237 I CB 0.431 38.428 38.000 -0.005 0.000 1.403 237 I HN 0.301 nan 8.210 nan 0.000 0.539 238 Q N 5.478 125.293 119.800 0.025 0.000 2.697 238 Q HA 0.082 4.422 4.340 0.000 0.000 0.196 238 Q C -0.632 175.389 176.000 0.035 0.000 1.121 238 Q CA -0.391 55.431 55.803 0.031 0.000 1.151 238 Q CB 0.150 28.910 28.738 0.037 0.000 1.250 238 Q HN 0.507 nan 8.270 nan 0.000 0.658 239 Y N -0.211 120.074 120.300 -0.023 0.000 2.377 239 Y HA 0.302 4.850 4.550 -0.003 0.000 0.330 239 Y C 1.240 177.130 175.900 -0.017 0.000 1.108 239 Y CA 1.255 59.341 58.100 -0.023 0.000 1.308 239 Y CB 0.472 38.922 38.460 -0.016 0.000 1.216 239 Y HN 0.911 nan 8.280 nan 0.000 0.518 240 G N 3.434 111.865 108.800 -0.615 0.000 2.196 240 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 240 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 240 G C 0.662 175.447 174.900 -0.193 0.000 0.975 240 G CA 0.274 45.108 45.100 -0.442 0.000 0.648 240 G HN 1.255 nan 8.290 nan 0.000 0.538 241 G N -0.282 108.440 108.800 -0.130 0.000 2.690 241 G HA2 0.596 4.556 3.960 0.000 0.000 0.239 241 G HA3 0.596 4.556 3.960 0.000 0.000 0.239 241 G C 0.457 175.302 174.900 -0.093 0.000 1.233 241 G CA 1.261 46.317 45.100 -0.073 0.000 0.847 241 G HN 1.779 nan 8.290 nan 0.000 0.588 242 S N -1.991 113.666 115.700 -0.072 0.000 2.705 242 S HA 0.747 5.218 4.470 0.000 0.000 0.280 242 S C -1.258 173.299 174.600 -0.072 0.000 1.174 242 S CA -0.823 57.331 58.200 -0.077 0.000 0.823 242 S CB 2.114 65.275 63.200 -0.063 0.000 1.162 242 S HN 0.846 nan 8.310 nan 0.000 0.487 243 V N 0.361 120.236 119.914 -0.065 0.000 2.760 243 V HA 0.826 4.946 4.120 0.000 0.000 0.309 243 V C -0.575 175.480 176.094 -0.066 0.000 1.077 243 V CA -0.462 61.796 62.300 -0.070 0.000 0.910 243 V CB 1.701 33.492 31.823 -0.054 0.000 1.008 243 V HN 1.334 nan 8.190 nan 0.000 0.424 244 A N 4.311 127.078 122.820 -0.089 0.000 2.285 244 A HA 0.785 5.105 4.320 0.000 0.000 0.310 244 A C -0.633 176.900 177.584 -0.084 0.000 1.266 244 A CA -0.498 51.489 52.037 -0.084 0.000 0.832 244 A CB 0.970 19.907 19.000 -0.106 0.000 1.163 244 A HN 0.767 nan 8.150 nan 0.000 0.499 245 V N 2.919 122.794 119.914 -0.065 0.000 2.461 245 V HA 0.343 4.463 4.120 0.000 0.000 0.275 245 V C 0.885 176.935 176.094 -0.074 0.000 1.047 245 V CA 0.529 62.788 62.300 -0.068 0.000 0.955 245 V CB 0.795 32.586 31.823 -0.053 0.000 0.988 245 V HN 0.977 nan 8.190 nan 0.000 0.471 246 S N 2.011 117.661 115.700 -0.084 0.000 2.619 246 S HA 0.434 4.904 4.470 0.000 0.000 0.238 246 S C 0.746 175.295 174.600 -0.085 0.000 1.068 246 S CA 0.270 58.420 58.200 -0.083 0.000 0.926 246 S CB 0.902 64.047 63.200 -0.091 0.000 0.864 246 S HN 0.975 nan 8.310 nan 0.000 0.493 247 G N 0.280 109.020 108.800 -0.099 0.000 3.015 247 G HA2 0.695 4.655 3.960 0.000 0.000 0.281 247 G HA3 0.695 4.655 3.960 0.000 0.000 0.281 247 G C -0.289 174.540 174.900 -0.117 0.000 1.386 247 G CA -0.629 44.398 45.100 -0.122 0.000 0.959 247 G HN 0.157 nan 8.290 nan 0.000 0.522 248 L N -0.494 120.643 121.223 -0.143 0.000 2.642 248 L HA 0.203 4.543 4.340 0.000 0.000 0.233 248 L C 1.131 177.928 176.870 -0.121 0.000 1.077 248 L CA 0.171 54.940 54.840 -0.120 0.000 0.879 248 L CB 0.261 42.248 42.059 -0.120 0.000 1.151 248 L HN 0.460 nan 8.230 nan 0.000 0.495 249 T N 1.143 115.593 114.554 -0.174 0.000 2.588 249 T HA 0.035 4.385 4.350 0.000 0.000 0.236 249 T C 1.145 175.806 174.700 -0.065 0.000 1.027 249 T CA 1.332 63.358 62.100 -0.123 0.000 1.167 249 T CB 0.015 68.807 68.868 -0.127 0.000 1.014 249 T HN 0.670 nan 8.240 nan 0.000 0.476 250 G N 1.835 110.618 108.800 -0.029 0.000 2.176 250 G HA2 0.187 4.147 3.960 0.000 0.000 0.253 250 G HA3 0.187 4.147 3.960 0.000 0.000 0.253 250 G C 0.538 175.426 174.900 -0.020 0.000 0.979 250 G CA 0.023 45.116 45.100 -0.011 0.000 0.641 250 G HN 1.997 nan 8.290 nan 0.000 0.530 251 G N -2.448 106.335 108.800 -0.029 0.000 2.402 251 G HA2 0.490 4.451 3.960 0.000 0.000 0.666 251 G HA3 0.490 4.451 3.960 0.000 0.000 0.666 251 G C 0.855 175.735 174.900 -0.033 0.000 1.402 251 G CA 0.760 45.846 45.100 -0.024 0.000 0.920 251 G HN 1.617 nan 8.290 nan 0.000 0.651 252 G N -0.443 108.343 108.800 -0.023 0.000 2.448 252 G HA2 0.286 4.246 3.960 0.000 0.000 0.218 252 G HA3 0.286 4.246 3.960 0.000 0.000 0.218 252 G C 0.436 175.318 174.900 -0.029 0.000 1.135 252 G CA 1.081 46.166 45.100 -0.025 0.000 0.784 252 G HN 0.622 nan 8.290 nan 0.000 0.543 253 E N -0.057 120.126 120.200 -0.028 0.000 2.204 253 E HA 0.497 4.847 4.350 0.000 0.000 0.276 253 E C -0.876 175.701 176.600 -0.040 0.000 0.974 253 E CA -0.568 55.815 56.400 -0.027 0.000 0.815 253 E CB 2.311 32.000 29.700 -0.019 0.000 1.119 253 E HN -0.101 nan 8.360 nan 0.000 0.393 254 V N 4.558 124.451 119.914 -0.036 0.000 2.305 254 V HA 0.236 4.357 4.120 0.000 0.000 0.275 254 V C -2.103 173.977 176.094 -0.023 0.000 1.020 254 V CA -1.474 60.803 62.300 -0.039 0.000 0.811 254 V CB 1.236 33.043 31.823 -0.027 0.000 1.031 254 V HN 0.478 nan 8.190 nan 0.000 0.439 255 P HA 0.485 nan 4.420 nan 0.000 0.266 255 P C -0.312 177.004 177.300 0.026 0.000 1.586 255 P CA 0.210 63.310 63.100 0.001 0.000 1.088 255 P CB 1.365 33.069 31.700 0.006 0.000 1.584 256 A N 3.597 126.441 122.820 0.041 0.000 2.269 256 A HA 0.804 5.124 4.320 0.000 0.000 0.327 256 A C 0.309 177.954 177.584 0.102 0.000 1.112 256 A CA -0.405 51.690 52.037 0.097 0.000 0.865 256 A CB 0.811 19.895 19.000 0.140 0.000 1.227 256 A HN 0.505 nan 8.150 nan 0.000 0.498 257 T N -2.268 112.384 114.554 0.163 0.000 2.885 257 T HA 0.414 4.764 4.350 0.000 0.000 0.285 257 T C 0.651 175.443 174.700 0.154 0.000 1.019 257 T CA -0.228 61.969 62.100 0.163 0.000 1.010 257 T CB 1.331 70.390 68.868 0.319 0.000 1.022 257 T HN 0.761 nan 8.240 nan 0.000 0.466 258 V N 1.802 121.692 119.914 -0.039 0.000 2.944 258 V HA -0.160 3.960 4.120 0.000 0.000 0.265 258 V C 1.408 177.537 176.094 0.058 0.000 1.125 258 V CA 1.718 63.981 62.300 -0.062 0.000 1.145 258 V CB -1.310 30.305 31.823 -0.346 0.000 0.725 258 V HN 0.940 nan 8.190 nan 0.000 0.510 259 Y N 0.105 120.511 120.300 0.177 0.000 2.337 259 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 259 Y C 0.038 175.971 175.900 0.055 0.000 1.123 259 Y CA 0.910 59.072 58.100 0.103 0.000 1.201 259 Y CB -1.753 36.744 38.460 0.061 0.000 1.011 259 Y HN 0.413 nan 8.280 nan 0.000 0.545 260 P HA -0.113 nan 4.420 nan 0.000 0.221 260 P C 0.963 178.122 177.300 -0.236 0.000 1.150 260 P CA 1.466 64.496 63.100 -0.117 0.000 0.800 260 P CB -0.157 31.377 31.700 -0.276 0.000 0.787 261 F N 0.244 120.193 119.950 -0.001 0.000 2.039 261 F HA -0.099 4.428 4.527 -0.000 0.000 0.294 261 F C 2.290 178.076 175.800 -0.025 0.000 1.130 261 F CA 1.261 59.241 58.000 -0.033 0.000 1.189 261 F CB -1.394 37.574 39.000 -0.052 0.000 0.983 261 F HN -0.174 nan 8.300 nan 0.000 0.471 262 I N -1.655 119.020 120.570 0.175 0.000 3.059 262 I HA -0.000 4.170 4.170 0.000 0.000 0.270 262 I C 1.324 177.510 176.117 0.114 0.000 1.238 262 I CA 1.259 62.622 61.300 0.104 0.000 1.478 262 I CB -0.294 37.735 38.000 0.049 0.000 1.097 262 I HN 0.151 nan 8.210 nan 0.000 0.455 263 L N 0.112 121.417 121.223 0.137 0.000 2.556 263 L HA 0.293 4.634 4.340 0.000 0.000 0.226 263 L C 2.250 179.235 176.870 0.193 0.000 1.089 263 L CA 0.203 55.140 54.840 0.162 0.000 0.864 263 L CB -0.065 42.099 42.059 0.176 0.000 1.067 263 L HN 0.085 nan 8.230 nan 0.000 0.477 264 R N -0.396 120.171 120.500 0.112 0.000 2.487 264 R HA 0.235 4.575 4.340 0.000 0.000 0.272 264 R C 1.022 177.177 176.300 -0.242 0.000 0.928 264 R CA 0.567 56.729 56.100 0.103 0.000 1.077 264 R CB 1.077 31.400 30.300 0.038 0.000 1.265 264 R HN 0.261 nan 8.270 nan 0.000 0.537 265 G N 2.002 110.682 108.800 -0.201 0.000 2.143 265 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 265 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 265 G C 0.259 174.993 174.900 -0.276 0.000 0.991 265 G CA 0.454 45.386 45.100 -0.281 0.000 0.689 265 G HN 0.284 nan 8.290 nan 0.000 0.522 266 V N -0.432 119.316 119.914 -0.278 0.000 3.051 266 V HA 0.823 4.944 4.120 0.000 0.000 0.306 266 V C 0.502 176.488 176.094 -0.180 0.000 1.083 266 V CA 0.515 62.647 62.300 -0.279 0.000 1.104 266 V CB 1.659 33.264 31.823 -0.363 0.000 1.027 266 V HN 1.504 nan 8.190 nan 0.000 0.483 267 S N 4.630 120.278 115.700 -0.087 0.000 2.600 267 S HA 0.810 5.280 4.470 0.000 0.000 0.300 267 S C -0.850 173.806 174.600 0.093 0.000 1.087 267 S CA -0.816 57.429 58.200 0.075 0.000 0.965 267 S CB 1.662 64.880 63.200 0.031 0.000 1.089 267 S HN 1.515 nan 8.310 nan 0.000 0.496 268 L N 2.012 123.376 121.223 0.236 0.000 2.372 268 L HA 0.614 4.954 4.340 0.000 0.000 0.274 268 L C -1.694 175.217 176.870 0.069 0.000 0.988 268 L CA -0.682 54.252 54.840 0.156 0.000 0.833 268 L CB 0.942 43.175 42.059 0.290 0.000 1.236 268 L HN 0.790 nan 8.230 nan 0.000 0.410 269 L N 5.346 126.576 121.223 0.012 0.000 2.298 269 L HA 0.611 4.951 4.340 0.000 0.000 0.284 269 L C 0.838 177.690 176.870 -0.031 0.000 1.013 269 L CA -0.859 53.971 54.840 -0.016 0.000 0.824 269 L CB 1.482 43.520 42.059 -0.036 0.000 1.221 269 L HN 0.784 nan 8.230 nan 0.000 0.418 270 G N 4.343 113.125 108.800 -0.029 0.000 2.334 270 G HA2 0.413 4.373 3.960 0.000 0.000 0.261 270 G HA3 0.413 4.373 3.960 0.000 0.000 0.261 270 G C -0.308 174.568 174.900 -0.041 0.000 1.257 270 G CA -0.212 44.867 45.100 -0.035 0.000 0.935 270 G HN 0.550 nan 8.290 nan 0.000 0.480 271 I N 2.514 123.053 120.570 -0.053 0.000 2.359 271 I HA 0.187 4.357 4.170 0.000 0.000 0.284 271 I C -0.761 175.328 176.117 -0.048 0.000 1.018 271 I CA -0.523 60.738 61.300 -0.064 0.000 1.173 271 I CB 1.685 39.629 38.000 -0.094 0.000 1.326 271 I HN 0.469 nan 8.210 nan 0.000 0.462 272 D N 3.540 123.924 120.400 -0.026 0.000 2.492 272 D HA 0.259 4.899 4.640 0.000 0.000 0.248 272 D C 0.756 177.063 176.300 0.011 0.000 1.101 272 D CA -0.559 53.435 54.000 -0.010 0.000 0.840 272 D CB 1.587 42.393 40.800 0.011 0.000 1.209 272 D HN 0.406 nan 8.370 nan 0.000 0.524 273 S N 1.858 117.570 115.700 0.021 0.000 2.458 273 S HA -0.039 4.431 4.470 0.000 0.000 0.223 273 S C 1.845 176.360 174.600 -0.141 0.000 1.019 273 S CA 0.445 58.721 58.200 0.125 0.000 0.937 273 S CB -0.331 62.983 63.200 0.191 0.000 0.788 273 S HN 0.347 nan 8.310 nan 0.000 0.511 274 V N 0.713 120.482 119.914 -0.242 0.000 2.218 274 V HA -0.238 3.882 4.120 0.000 0.000 0.251 274 V C 1.572 177.117 176.094 -0.916 0.000 1.057 274 V CA 1.929 63.897 62.300 -0.554 0.000 1.022 274 V CB -1.028 30.523 31.823 -0.454 0.000 0.645 274 V HN 0.639 nan 8.190 nan 0.000 0.451 275 Y N -0.590 119.494 120.300 -0.359 0.000 2.756 275 Y HA 0.386 4.935 4.550 -0.000 0.000 0.300 275 Y C 0.973 176.745 175.900 -0.213 0.000 1.113 275 Y CA -0.928 56.947 58.100 -0.376 0.000 1.291 275 Y CB 0.246 38.591 38.460 -0.191 0.000 1.175 275 Y HN 0.327 nan 8.280 nan 0.000 0.534 276 C N 3.321 122.570 119.300 -0.085 0.000 2.653 276 C HA 0.289 4.749 4.460 0.000 0.000 0.421 276 C C -1.481 173.571 174.990 0.103 0.000 1.334 276 C CA -1.681 57.370 59.018 0.054 0.000 1.885 276 C CB 0.032 27.861 27.740 0.149 0.000 2.645 276 C HN 0.348 nan 8.230 nan 0.000 0.601 280 V N 1.323 121.302 119.914 0.109 0.000 2.343 280 V HA -0.152 3.968 4.120 0.000 0.000 0.247 280 V C 2.821 178.982 176.094 0.112 0.000 1.051 280 V CA 2.356 64.702 62.300 0.077 0.000 1.036 280 V CB -0.762 31.111 31.823 0.084 0.000 0.654 280 V HN 0.226 nan 8.190 nan 0.000 0.451 281 R N 0.109 120.750 120.500 0.235 0.000 2.094 281 R HA -0.250 4.090 4.340 0.000 0.000 0.239 281 R C 2.338 178.869 176.300 0.386 0.000 1.137 281 R CA 2.000 58.326 56.100 0.377 0.000 0.943 281 R CB -0.526 29.927 30.300 0.255 0.000 0.850 281 R HN 0.514 nan 8.270 nan 0.000 0.433 282 A N 0.435 123.419 122.820 0.273 0.000 1.877 282 A HA -0.119 4.201 4.320 0.000 0.000 0.216 282 A C 2.350 180.055 177.584 0.201 0.000 1.186 282 A CA 1.770 53.959 52.037 0.254 0.000 0.620 282 A CB -0.882 18.217 19.000 0.165 0.000 0.822 282 A HN 0.549 nan 8.150 nan 0.000 0.443 283 A N -0.898 121.983 122.820 0.101 0.000 1.978 283 A HA 0.011 4.331 4.320 0.000 0.000 0.220 283 A C 2.169 179.705 177.584 -0.080 0.000 1.170 283 A CA 1.886 53.928 52.037 0.009 0.000 0.636 283 A CB -0.647 18.331 19.000 -0.037 0.000 0.810 283 A HN 0.403 nan 8.150 nan 0.000 0.448 284 V N -2.788 117.067 119.914 -0.098 0.000 2.725 284 V HA -0.166 3.954 4.120 0.000 0.000 0.247 284 V C 2.103 178.122 176.094 -0.125 0.000 1.058 284 V CA 1.033 63.168 62.300 -0.274 0.000 1.080 284 V CB -0.808 30.740 31.823 -0.459 0.000 0.713 284 V HN 0.793 nan 8.190 nan 0.000 0.465 285 W N 0.794 122.140 121.300 0.076 0.000 2.363 285 W HA -0.190 4.470 4.660 0.000 0.000 0.296 285 W C 2.526 179.054 176.519 0.015 0.000 1.212 285 W CA 1.628 59.007 57.345 0.056 0.000 1.260 285 W CB -0.196 29.311 29.460 0.078 0.000 1.131 285 W HN 0.299 nan 8.180 nan 0.000 0.530 286 E N 1.005 121.341 120.200 0.226 0.000 2.058 286 E HA -0.153 4.197 4.350 0.000 0.000 0.194 286 E C 1.113 177.763 176.600 0.085 0.000 0.997 286 E CA 1.132 57.613 56.400 0.136 0.000 0.801 286 E CB -0.207 29.552 29.700 0.098 0.000 0.746 286 E HN 0.078 nan 8.360 nan 0.000 0.450 290 S N 0.714 116.474 115.700 0.102 0.000 4.209 290 S HA 0.435 4.905 4.470 0.000 0.000 0.225 290 S C 0.567 175.203 174.600 0.060 0.000 1.128 290 S CA 0.722 58.965 58.200 0.072 0.000 1.240 290 S CB -0.586 62.651 63.200 0.061 0.000 1.892 290 S HN 0.041 nan 8.310 nan 0.000 0.639 291 D N 1.254 121.682 120.400 0.047 0.000 6.235 291 D HA -0.225 4.415 4.640 0.000 0.000 0.293 291 D C 1.222 177.548 176.300 0.044 0.000 1.817 291 D CA 2.772 56.797 54.000 0.041 0.000 0.850 291 D CB -0.750 40.074 40.800 0.040 0.000 0.721 291 D HN 0.504 nan 8.370 nan 0.000 0.899 292 L N -1.176 120.071 121.223 0.040 0.000 2.693 292 L HA 0.144 4.484 4.340 0.000 0.000 0.235 292 L C 0.598 177.520 176.870 0.086 0.000 1.127 292 L CA -0.322 54.539 54.840 0.036 0.000 0.914 292 L CB 0.216 42.256 42.059 -0.031 0.000 1.193 292 L HN -0.096 nan 8.230 nan 0.000 0.502 293 K N 2.970 123.442 120.400 0.121 0.000 2.336 293 K HA 0.170 4.490 4.320 0.000 0.000 0.290 293 K C -2.392 174.278 176.600 0.117 0.000 1.067 293 K CA -1.415 54.982 56.287 0.183 0.000 0.962 293 K CB 0.572 33.165 32.500 0.156 0.000 1.008 293 K HN -0.150 nan 8.250 nan 0.000 0.467 294 P HA 0.173 nan 4.420 nan 0.000 0.282 294 P C -0.581 176.740 177.300 0.035 0.000 1.249 294 P CA -0.458 62.680 63.100 0.063 0.000 0.806 294 P CB 1.167 32.902 31.700 0.058 0.000 0.984 295 D N 1.189 121.601 120.400 0.021 0.000 2.144 295 D HA -0.144 4.496 4.640 0.000 0.000 0.200 295 D C 1.661 177.961 176.300 0.000 0.000 0.978 295 D CA 1.536 55.542 54.000 0.010 0.000 0.833 295 D CB -0.434 40.371 40.800 0.008 0.000 0.961 295 D HN 0.370 nan 8.370 nan 0.000 0.470 296 Q N 0.914 120.712 119.800 -0.003 0.000 1.998 296 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 296 Q C 2.061 178.050 176.000 -0.017 0.000 1.002 296 Q CA 0.743 56.540 55.803 -0.010 0.000 0.858 296 Q CB -0.524 28.201 28.738 -0.021 0.000 0.932 296 Q HN 0.266 nan 8.270 nan 0.000 0.416 297 L N -1.652 119.555 121.223 -0.026 0.000 3.451 297 L HA -0.454 3.886 4.340 0.000 0.000 0.057 297 L C 1.633 178.469 176.870 -0.057 0.000 4.371 297 L CA 2.048 56.848 54.840 -0.067 0.000 0.630 297 L CB -1.131 40.854 42.059 -0.123 0.000 3.504 297 L HN 0.393 nan 8.230 nan 0.000 0.659 298 L N -0.235 120.958 121.223 -0.049 0.000 2.351 298 L HA -0.212 4.128 4.340 0.000 0.000 0.220 298 L C 2.215 179.095 176.870 0.016 0.000 1.127 298 L CA 2.084 56.908 54.840 -0.026 0.000 0.786 298 L CB -0.965 41.080 42.059 -0.023 0.000 0.914 298 L HN 0.439 nan 8.230 nan 0.000 0.443 299 T N -0.377 114.191 114.554 0.024 0.000 2.929 299 T HA -0.139 4.211 4.350 0.000 0.000 0.271 299 T C 1.657 176.438 174.700 0.135 0.000 1.085 299 T CA 0.976 63.118 62.100 0.070 0.000 1.125 299 T CB -0.265 68.627 68.868 0.040 0.000 0.874 299 T HN 0.177 nan 8.240 nan 0.000 0.494 300 I N 1.703 122.327 120.570 0.090 0.000 3.550 300 I HA 0.078 4.248 4.170 0.000 0.000 0.295 300 I C -0.109 176.081 176.117 0.122 0.000 1.291 300 I CA 0.135 61.517 61.300 0.137 0.000 1.298 300 I CB -0.149 37.900 38.000 0.082 0.000 1.026 300 I HN -0.075 nan 8.210 nan 0.000 0.491 301 V N 1.525 121.492 119.914 0.090 0.000 2.334 301 V HA 0.179 4.299 4.120 0.000 0.000 0.267 301 V C 0.116 176.239 176.094 0.048 0.000 1.040 301 V CA -0.683 61.652 62.300 0.059 0.000 0.866 301 V CB 0.841 32.686 31.823 0.037 0.000 1.019 301 V HN 0.066 nan 8.190 nan 0.000 0.468 302 D N 5.354 125.774 120.400 0.034 0.000 2.551 302 D HA 0.355 4.995 4.640 0.000 0.000 0.223 302 D C 0.993 177.299 176.300 0.010 0.000 1.144 302 D CA 0.542 54.544 54.000 0.003 0.000 1.025 302 D CB -0.044 40.749 40.800 -0.012 0.000 1.085 302 D HN 0.787 nan 8.370 nan 0.000 0.506 303 R N 1.986 122.495 120.500 0.015 0.000 3.297 303 R HA -0.241 4.099 4.340 0.000 0.000 0.173 303 R C 0.323 176.643 176.300 0.034 0.000 0.888 303 R CA 1.294 57.408 56.100 0.023 0.000 0.761 303 R CB -1.401 28.909 30.300 0.017 0.000 1.115 303 R HN 0.625 nan 8.270 nan 0.000 0.270 304 E N 0.006 120.233 120.200 0.044 0.000 2.374 304 E HA 0.514 4.864 4.350 0.000 0.000 0.260 304 E C 0.226 176.849 176.600 0.038 0.000 1.101 304 E CA -0.315 56.121 56.400 0.060 0.000 0.907 304 E CB 1.189 30.939 29.700 0.083 0.000 1.014 304 E HN 0.473 nan 8.360 nan 0.000 0.427 305 V N 0.326 120.260 119.914 0.034 0.000 5.502 305 V HA 0.539 4.659 4.120 0.000 0.000 0.283 305 V C -0.570 175.526 176.094 0.004 0.000 1.523 305 V CA -0.321 61.990 62.300 0.018 0.000 0.749 305 V CB 1.960 33.794 31.823 0.018 0.000 1.393 305 V HN 0.801 nan 8.190 nan 0.000 0.425 306 S N -1.712 113.987 115.700 -0.001 0.000 2.565 306 S HA 0.325 4.795 4.470 0.000 0.000 0.274 306 S C 0.101 174.698 174.600 -0.005 0.000 1.144 306 S CA -0.205 57.986 58.200 -0.015 0.000 0.849 306 S CB 0.933 64.124 63.200 -0.015 0.000 1.103 306 S HN 0.585 nan 8.310 nan 0.000 0.455 307 L N 2.094 123.311 121.223 -0.009 0.000 1.951 307 L HA -0.132 4.208 4.340 0.000 0.000 0.222 307 L C 2.701 179.582 176.870 0.019 0.000 1.078 307 L CA 2.136 56.980 54.840 0.008 0.000 0.778 307 L CB -0.522 41.546 42.059 0.015 0.000 0.893 307 L HN 0.872 nan 8.230 nan 0.000 0.436 308 E N 0.095 120.307 120.200 0.020 0.000 2.095 308 E HA -0.348 4.002 4.350 0.000 0.000 0.212 308 E C 1.886 178.501 176.600 0.024 0.000 1.044 308 E CA 1.869 58.284 56.400 0.026 0.000 0.857 308 E CB -0.331 29.381 29.700 0.021 0.000 0.764 308 E HN 0.471 nan 8.360 nan 0.000 0.462 309 E N -0.375 119.834 120.200 0.015 0.000 2.483 309 E HA -0.158 4.193 4.350 0.000 0.000 0.205 309 E C 1.498 178.105 176.600 0.011 0.000 1.075 309 E CA 0.791 57.198 56.400 0.013 0.000 0.889 309 E CB -0.017 29.688 29.700 0.008 0.000 0.816 309 E HN 0.146 nan 8.360 nan 0.000 0.567 310 T N 0.061 114.624 114.554 0.014 0.000 2.770 310 T HA -0.060 4.291 4.350 0.000 0.000 0.263 310 T C -1.044 173.655 174.700 -0.002 0.000 1.039 310 T CA 0.875 62.980 62.100 0.009 0.000 1.142 310 T CB -0.605 68.271 68.868 0.013 0.000 0.868 310 T HN 0.179 nan 8.240 nan 0.000 0.435 311 P HA -0.167 nan 4.420 nan 0.000 0.214 311 P C 1.610 178.900 177.300 -0.018 0.000 1.172 311 P CA 1.635 64.723 63.100 -0.020 0.000 0.925 311 P CB -0.673 31.026 31.700 -0.003 0.000 0.793 312 G N 0.092 108.889 108.800 -0.005 0.000 2.864 312 G HA2 -0.416 3.545 3.960 0.000 0.000 0.250 312 G HA3 -0.416 3.545 3.960 0.000 0.000 0.250 312 G C 1.677 176.567 174.900 -0.017 0.000 1.154 312 G CA 2.314 47.409 45.100 -0.008 0.000 0.755 312 G HN 0.467 nan 8.290 nan 0.000 0.697 313 A N -0.426 122.385 122.820 -0.015 0.000 1.897 313 A HA 0.259 4.579 4.320 0.000 0.000 0.215 313 A C 2.326 179.886 177.584 -0.039 0.000 1.181 313 A CA 1.263 53.287 52.037 -0.021 0.000 0.620 313 A CB -0.334 18.661 19.000 -0.008 0.000 0.821 313 A HN 0.395 nan 8.150 nan 0.000 0.443 314 L N -0.991 120.210 121.223 -0.037 0.000 2.671 314 L HA -0.171 4.169 4.340 0.000 0.000 0.236 314 L C 2.005 178.829 176.870 -0.078 0.000 1.178 314 L CA 1.746 56.553 54.840 -0.055 0.000 0.829 314 L CB -0.533 41.500 42.059 -0.043 0.000 0.956 314 L HN 0.380 nan 8.230 nan 0.000 0.455 315 K N -0.746 119.615 120.400 -0.065 0.000 2.365 315 K HA 0.016 4.336 4.320 0.000 0.000 0.195 315 K C 1.406 177.960 176.600 -0.076 0.000 1.079 315 K CA 0.373 56.619 56.287 -0.068 0.000 0.979 315 K CB 0.390 32.864 32.500 -0.044 0.000 0.929 315 K HN 0.113 nan 8.250 nan 0.000 0.523 316 D N 0.567 120.927 120.400 -0.067 0.000 2.154 316 D HA 0.020 4.660 4.640 0.000 0.000 0.211 316 D C 0.433 176.687 176.300 -0.077 0.000 0.977 316 D CA 0.413 54.380 54.000 -0.055 0.000 0.869 316 D CB -0.261 40.518 40.800 -0.035 0.000 1.022 316 D HN 0.069 nan 8.370 nan 0.000 0.461 317 I N 1.664 122.179 120.570 -0.092 0.000 3.281 317 I HA -0.315 3.855 4.170 0.000 0.000 0.346 317 I C 1.260 177.188 176.117 -0.315 0.000 1.154 317 I CA 0.616 61.799 61.300 -0.196 0.000 1.507 317 I CB 0.298 38.168 38.000 -0.216 0.000 1.263 317 I HN 0.262 nan 8.210 nan 0.000 0.515 318 L N 2.146 123.038 121.223 -0.551 0.000 4.029 318 L HA -0.258 4.082 4.340 0.000 0.000 0.394 318 L C 0.666 177.468 176.870 -0.113 0.000 0.733 318 L CA 1.568 56.181 54.840 -0.379 0.000 2.638 318 L CB -1.152 40.740 42.059 -0.278 0.000 1.037 318 L HN 0.914 nan 8.230 nan 0.000 0.655 319 Q N 0.421 120.182 119.800 -0.065 0.000 2.903 319 Q HA 0.216 4.556 4.340 0.000 0.000 0.342 319 Q C 0.136 176.147 176.000 0.019 0.000 0.808 319 Q CA -0.052 55.749 55.803 -0.003 0.000 1.004 319 Q CB 0.134 28.865 28.738 -0.012 0.000 1.470 319 Q HN 0.503 nan 8.270 nan 0.000 0.387 320 N N 1.753 120.487 118.700 0.056 0.000 2.192 320 N HA -0.248 4.492 4.740 0.000 0.000 0.265 320 N C 0.059 175.582 175.510 0.021 0.000 1.251 320 N CA 0.751 53.834 53.050 0.055 0.000 1.107 320 N CB -0.234 38.308 38.487 0.093 0.000 1.396 320 N HN 0.607 nan 8.380 nan 0.000 0.501 321 R N 0.029 120.531 120.500 0.003 0.000 2.427 321 R HA 0.358 4.698 4.340 0.000 0.000 0.262 321 R C 0.141 176.430 176.300 -0.018 0.000 0.943 321 R CA -0.303 55.790 56.100 -0.010 0.000 1.081 321 R CB 0.243 30.534 30.300 -0.014 0.000 1.166 321 R HN 0.318 nan 8.270 nan 0.000 0.534 322 I N 1.497 122.062 120.570 -0.008 0.000 2.359 322 I HA 0.166 4.336 4.170 0.000 0.000 0.294 322 I C -0.294 175.813 176.117 -0.017 0.000 0.987 322 I CA -0.742 60.551 61.300 -0.011 0.000 1.225 322 I CB 1.878 39.882 38.000 0.008 0.000 1.366 322 I HN 0.164 nan 8.210 nan 0.000 0.466 323 Q N 5.371 125.132 119.800 -0.065 0.000 2.381 323 Q HA 0.428 4.768 4.340 0.000 0.000 0.263 323 Q C 0.331 176.291 176.000 -0.067 0.000 1.030 323 Q CA 0.212 55.936 55.803 -0.131 0.000 0.772 323 Q CB 1.399 29.942 28.738 -0.325 0.000 1.232 323 Q HN 0.977 nan 8.270 nan 0.000 0.476 324 G N 4.120 112.981 108.800 0.102 0.000 2.652 324 G HA2 -0.270 3.690 3.960 0.000 0.000 0.278 324 G HA3 -0.270 3.690 3.960 0.000 0.000 0.278 324 G C -0.321 174.640 174.900 0.101 0.000 1.263 324 G CA -0.070 45.131 45.100 0.168 0.000 0.966 324 G HN 0.586 nan 8.290 nan 0.000 0.544 325 R N -1.382 119.168 120.500 0.084 0.000 2.692 325 R HA 0.581 4.922 4.340 0.000 0.000 0.269 325 R C -1.742 174.592 176.300 0.058 0.000 1.030 325 R CA -0.553 55.591 56.100 0.074 0.000 0.882 325 R CB 2.408 32.758 30.300 0.084 0.000 1.250 325 R HN 0.641 nan 8.270 nan 0.000 0.465 326 V N 4.267 124.215 119.914 0.057 0.000 2.482 326 V HA 0.416 4.536 4.120 0.000 0.000 0.295 326 V C 0.230 176.365 176.094 0.069 0.000 1.026 326 V CA -0.705 61.626 62.300 0.053 0.000 0.856 326 V CB 1.597 33.443 31.823 0.039 0.000 1.001 326 V HN 0.563 nan 8.190 nan 0.000 0.424 327 I N 3.002 123.622 120.570 0.083 0.000 2.934 327 I HA 0.780 4.950 4.170 0.000 0.000 0.315 327 I C -0.609 175.575 176.117 0.113 0.000 0.997 327 I CA -0.846 60.529 61.300 0.124 0.000 1.184 327 I CB 1.641 39.749 38.000 0.180 0.000 1.400 327 I HN 0.231 nan 8.210 nan 0.000 0.549 328 V N 2.518 122.509 119.914 0.128 0.000 2.443 328 V HA 0.335 4.455 4.120 0.000 0.000 0.293 328 V C -0.065 176.000 176.094 -0.049 0.000 1.021 328 V CA -0.694 61.632 62.300 0.044 0.000 0.848 328 V CB 1.410 33.252 31.823 0.031 0.000 0.998 328 V HN 0.726 nan 8.190 nan 0.000 0.424 329 K N 4.960 125.249 120.400 -0.184 0.000 2.185 329 K HA 0.809 5.129 4.320 0.000 0.000 0.271 329 K C -0.861 175.518 176.600 -0.368 0.000 1.013 329 K CA -0.283 55.684 56.287 -0.533 0.000 0.943 329 K CB 0.854 33.151 32.500 -0.338 0.000 0.998 329 K HN 0.656 nan 8.250 nan 0.000 0.468 330 L N 0.000 120.966 121.223 -0.429 0.000 2.949 330 L HA 0.000 4.340 4.340 0.000 0.000 0.249 330 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 330 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502