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 1u9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 0.086 120.655 120.570 -0.002 0.000 2.581 2 I HA 0.686 4.855 4.170 -0.001 0.000 0.288 2 I C -0.481 175.637 176.117 0.001 0.000 1.047 2 I CA -0.901 60.400 61.300 0.002 0.000 1.374 2 I CB 1.144 39.148 38.000 0.006 0.000 1.423 2 I HN 0.425 nan 8.210 nan 0.000 0.549 3 V N 6.508 126.424 119.914 0.003 0.000 2.383 3 V HA 0.264 4.384 4.120 -0.001 0.000 0.275 3 V C 0.208 176.309 176.094 0.012 0.000 1.036 3 V CA -0.534 61.768 62.300 0.004 0.000 0.889 3 V CB 1.371 33.196 31.823 0.003 0.000 0.985 3 V HN 0.577 nan 8.190 nan 0.000 0.459 4 V N 4.533 124.452 119.914 0.009 0.000 2.347 4 V HA 0.314 4.433 4.120 -0.001 0.000 0.280 4 V C 0.416 176.515 176.094 0.008 0.000 1.021 4 V CA -0.315 61.991 62.300 0.011 0.000 0.847 4 V CB 1.651 33.479 31.823 0.009 0.000 0.990 4 V HN 0.905 nan 8.190 nan 0.000 0.444 5 S N 3.696 119.402 115.700 0.011 0.000 2.528 5 S HA 0.489 4.959 4.470 -0.001 0.000 0.277 5 S C 0.661 175.248 174.600 -0.022 0.000 1.297 5 S CA -0.195 58.005 58.200 0.001 0.000 1.052 5 S CB 1.193 64.397 63.200 0.007 0.000 0.917 5 S HN 0.985 nan 8.310 nan 0.000 0.492 6 G N 1.073 109.849 108.800 -0.040 0.000 2.451 6 G HA2 0.373 4.332 3.960 -0.001 0.000 0.303 6 G HA3 0.373 4.332 3.960 -0.001 0.000 0.303 6 G C 0.952 175.757 174.900 -0.158 0.000 1.166 6 G CA -0.465 44.590 45.100 -0.075 0.000 0.884 6 G HN 0.728 nan 8.290 nan 0.000 0.514 7 S N -0.477 115.031 115.700 -0.320 0.000 2.474 7 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 7 S C 1.575 175.980 174.600 -0.325 0.000 0.997 7 S CA 1.176 59.059 58.200 -0.528 0.000 0.949 7 S CB -0.086 62.270 63.200 -1.407 0.000 0.766 7 S HN 0.655 nan 8.310 nan 0.000 0.517 8 Q N 0.279 119.950 119.800 -0.216 0.000 2.356 8 Q HA 0.301 4.640 4.340 -0.001 0.000 0.205 8 Q C 0.164 176.106 176.000 -0.097 0.000 0.901 8 Q CA 0.163 55.878 55.803 -0.148 0.000 0.938 8 Q CB 0.489 29.155 28.738 -0.119 0.000 1.081 8 Q HN 0.464 nan 8.270 nan 0.000 0.517 9 S N 0.400 116.055 115.700 -0.075 0.000 2.740 9 S HA 0.157 4.626 4.470 -0.001 0.000 0.244 9 S C 0.586 175.176 174.600 -0.017 0.000 1.101 9 S CA -0.272 57.908 58.200 -0.034 0.000 1.123 9 S CB 0.507 63.699 63.200 -0.014 0.000 1.012 9 S HN 0.250 nan 8.310 nan 0.000 0.491 10 Q N 1.775 121.555 119.800 -0.034 0.000 2.124 10 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 10 Q C 2.137 178.161 176.000 0.041 0.000 0.977 10 Q CA 1.135 56.931 55.803 -0.012 0.000 0.850 10 Q CB -0.102 28.609 28.738 -0.045 0.000 0.901 10 Q HN 0.580 nan 8.270 nan 0.000 0.429 11 N N 0.468 119.192 118.700 0.040 0.000 2.207 11 N HA -0.132 4.607 4.740 -0.001 0.000 0.182 11 N C 1.881 177.491 175.510 0.166 0.000 1.020 11 N CA 0.501 53.617 53.050 0.109 0.000 0.858 11 N CB 0.124 38.649 38.487 0.063 0.000 0.991 11 N HN 0.146 nan 8.380 nan 0.000 0.427 12 L N 1.821 123.094 121.223 0.084 0.000 2.046 12 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 12 L C 2.423 179.325 176.870 0.053 0.000 1.077 12 L CA 1.795 56.670 54.840 0.058 0.000 0.747 12 L CB -1.038 41.039 42.059 0.030 0.000 0.896 12 L HN 0.193 nan 8.230 nan 0.000 0.432 13 A N -0.961 121.897 122.820 0.062 0.000 1.933 13 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 13 A C 2.260 179.893 177.584 0.081 0.000 1.175 13 A CA 1.843 53.911 52.037 0.052 0.000 0.628 13 A CB -1.154 17.875 19.000 0.047 0.000 0.814 13 A HN 0.572 nan 8.150 nan 0.000 0.444 14 F N 0.749 120.689 119.950 -0.016 0.000 2.102 14 F HA -0.115 4.411 4.527 -0.000 0.000 0.298 14 F C 2.058 177.851 175.800 -0.011 0.000 1.105 14 F CA 2.116 60.108 58.000 -0.013 0.000 1.239 14 F CB -0.316 38.677 39.000 -0.012 0.000 0.991 14 F HN 0.107 nan 8.300 nan 0.000 0.474 15 K N 0.027 120.291 120.400 -0.227 0.000 2.097 15 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 15 K C 2.066 178.523 176.600 -0.238 0.000 1.049 15 K CA 1.547 57.639 56.287 -0.325 0.000 0.933 15 K CB -0.473 31.977 32.500 -0.084 0.000 0.717 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 V N 1.157 120.992 119.914 -0.132 0.000 2.307 16 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 16 V C 2.320 178.347 176.094 -0.112 0.000 1.045 16 V CA 1.975 64.217 62.300 -0.097 0.000 1.024 16 V CB -0.574 31.218 31.823 -0.053 0.000 0.651 16 V HN 0.346 nan 8.190 nan 0.000 0.449 17 A N -0.422 122.330 122.820 -0.113 0.000 1.908 17 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 17 A C 2.338 179.838 177.584 -0.140 0.000 1.181 17 A CA 2.267 54.246 52.037 -0.095 0.000 0.627 17 A CB -0.508 18.462 19.000 -0.050 0.000 0.818 17 A HN 0.506 nan 8.150 nan 0.000 0.445 18 K N -0.476 119.768 120.400 -0.259 0.000 2.057 18 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 18 K C 1.888 178.387 176.600 -0.168 0.000 1.049 18 K CA 1.368 57.492 56.287 -0.271 0.000 0.931 18 K CB -0.286 31.921 32.500 -0.487 0.000 0.714 18 K HN 0.508 nan 8.250 nan 0.000 0.440 19 L N 0.666 121.796 121.223 -0.155 0.000 2.093 19 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 19 L C 2.060 178.884 176.870 -0.076 0.000 1.085 19 L CA 0.875 55.654 54.840 -0.102 0.000 0.755 19 L CB -0.188 41.817 42.059 -0.090 0.000 0.904 19 L HN 0.208 nan 8.230 nan 0.000 0.435 20 L N -0.208 120.970 121.223 -0.075 0.000 2.610 20 L HA -0.025 4.314 4.340 -0.001 0.000 0.232 20 L C 0.636 177.477 176.870 -0.048 0.000 1.149 20 L CA -0.030 54.777 54.840 -0.054 0.000 0.872 20 L CB -0.587 41.443 42.059 -0.048 0.000 0.992 20 L HN 0.428 nan 8.230 nan 0.000 0.447 21 N N 0.562 119.227 118.700 -0.059 0.000 2.727 21 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 21 N C -0.486 175.004 175.510 -0.033 0.000 1.048 21 N CA 0.931 53.953 53.050 -0.047 0.000 0.714 21 N CB -0.917 37.549 38.487 -0.035 0.000 0.959 21 N HN 0.175 nan 8.380 nan 0.000 0.544 22 T N 0.582 115.115 114.554 -0.035 0.000 2.885 22 T HA 0.274 4.623 4.350 -0.001 0.000 0.285 22 T C 0.044 174.740 174.700 -0.007 0.000 1.019 22 T CA -0.782 61.307 62.100 -0.019 0.000 1.010 22 T CB 1.633 70.490 68.868 -0.018 0.000 1.022 22 T HN 0.268 nan 8.240 nan 0.000 0.466 23 K N 2.297 122.700 120.400 0.005 0.000 2.416 23 K HA 0.224 4.543 4.320 -0.001 0.000 0.283 23 K C -0.398 176.220 176.600 0.029 0.000 1.037 23 K CA -0.580 55.720 56.287 0.021 0.000 0.995 23 K CB 0.233 32.744 32.500 0.019 0.000 0.938 23 K HN 0.334 nan 8.250 nan 0.000 0.475 24 L N 5.067 126.322 121.223 0.053 0.000 2.369 24 L HA 0.119 4.458 4.340 -0.001 0.000 0.279 24 L C -0.485 176.416 176.870 0.051 0.000 1.108 24 L CA 0.608 55.487 54.840 0.065 0.000 0.852 24 L CB 0.771 42.907 42.059 0.128 0.000 1.169 24 L HN 0.631 nan 8.230 nan 0.000 0.452 25 T N 4.817 119.393 114.554 0.037 0.000 2.902 25 T HA 0.092 4.442 4.350 -0.001 0.000 0.301 25 T C 0.255 174.974 174.700 0.031 0.000 1.012 25 T CA -0.087 62.030 62.100 0.029 0.000 1.151 25 T CB 0.070 68.951 68.868 0.021 0.000 0.946 25 T HN 0.496 nan 8.240 nan 0.000 0.542 26 R N 3.249 123.766 120.500 0.028 0.000 2.296 26 R HA 0.340 4.679 4.340 -0.001 0.000 0.323 26 R C -1.304 175.012 176.300 0.027 0.000 1.067 26 R CA -0.103 56.014 56.100 0.028 0.000 0.946 26 R CB 0.002 30.317 30.300 0.026 0.000 0.991 26 R HN 0.405 nan 8.270 nan 0.000 0.448 27 V N 4.942 124.874 119.914 0.030 0.000 2.378 27 V HA 0.274 4.393 4.120 -0.001 0.000 0.288 27 V C 0.015 176.143 176.094 0.055 0.000 1.016 27 V CA -0.813 61.506 62.300 0.032 0.000 0.840 27 V CB 1.394 33.233 31.823 0.026 0.000 0.994 27 V HN 0.795 nan 8.190 nan 0.000 0.431 28 E N 3.471 123.702 120.200 0.052 0.000 2.316 28 E HA 0.330 4.680 4.350 -0.001 0.000 0.275 28 E C -1.694 174.979 176.600 0.122 0.000 1.029 28 E CA -0.316 56.138 56.400 0.090 0.000 0.871 28 E CB 0.887 30.653 29.700 0.111 0.000 1.022 28 E HN 0.647 nan 8.360 nan 0.000 0.418 29 Y N 4.893 125.205 120.300 0.020 0.000 2.386 29 Y HA 0.356 4.906 4.550 -0.001 0.000 0.334 29 Y C -1.133 174.785 175.900 0.031 0.000 1.002 29 Y CA -0.590 57.517 58.100 0.013 0.000 1.068 29 Y CB 0.913 39.368 38.460 -0.008 0.000 1.203 29 Y HN 0.535 nan 8.280 nan 0.000 0.443 30 K N 4.015 124.010 120.400 -0.676 0.000 2.556 30 K HA 0.665 4.985 4.320 -0.001 0.000 0.289 30 K C -1.726 174.494 176.600 -0.634 0.000 1.040 30 K CA -1.346 54.608 56.287 -0.555 0.000 0.894 30 K CB 1.628 33.957 32.500 -0.286 0.000 1.547 30 K HN 0.490 nan 8.250 nan 0.000 0.417 31 R N 0.743 120.991 120.500 -0.419 0.000 2.599 31 R HA 0.433 4.772 4.340 -0.001 0.000 0.295 31 R C -0.740 175.405 176.300 -0.258 0.000 0.963 31 R CA -0.693 55.236 56.100 -0.285 0.000 0.883 31 R CB 0.848 31.070 30.300 -0.130 0.000 1.171 31 R HN 0.475 nan 8.270 nan 0.000 0.450 32 F N 2.201 122.112 119.950 -0.065 0.000 2.390 32 F HA 0.190 4.716 4.527 -0.001 0.000 0.307 32 F C -0.744 175.028 175.800 -0.047 0.000 1.227 32 F CA -1.473 56.488 58.000 -0.065 0.000 1.179 32 F CB 0.151 39.124 39.000 -0.045 0.000 1.280 32 F HN 0.362 nan 8.300 nan 0.000 0.548 33 P HA -0.161 nan 4.420 nan 0.000 0.218 33 P C 0.949 178.297 177.300 0.080 0.000 1.148 33 P CA 1.385 64.536 63.100 0.084 0.000 0.822 33 P CB 0.120 31.857 31.700 0.063 0.000 0.784 34 D N -1.420 119.045 120.400 0.109 0.000 2.133 34 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 34 D C 1.038 177.385 176.300 0.079 0.000 0.997 34 D CA 1.468 55.513 54.000 0.075 0.000 0.840 34 D CB -0.463 40.378 40.800 0.069 0.000 0.947 34 D HN 0.118 nan 8.370 nan 0.000 0.452 35 N N -0.709 118.057 118.700 0.110 0.000 3.059 35 N HA -0.161 4.578 4.740 -0.001 0.000 0.219 35 N C -0.940 174.635 175.510 0.108 0.000 0.949 35 N CA 0.389 53.488 53.050 0.082 0.000 1.007 35 N CB -1.105 37.417 38.487 0.059 0.000 1.059 35 N HN 0.156 nan 8.380 nan 0.000 0.546 36 E N 0.685 120.995 120.200 0.182 0.000 2.366 36 E HA 0.253 4.603 4.350 -0.001 0.000 0.266 36 E C 0.349 177.088 176.600 0.231 0.000 1.051 36 E CA -0.281 56.250 56.400 0.218 0.000 0.884 36 E CB 0.905 30.757 29.700 0.253 0.000 1.006 36 E HN 0.258 nan 8.360 nan 0.000 0.417 37 I N 2.601 123.270 120.570 0.166 0.000 2.529 37 I HA 0.028 4.198 4.170 -0.001 0.000 0.284 37 I C -0.448 175.741 176.117 0.120 0.000 1.082 37 I CA -0.008 61.333 61.300 0.067 0.000 1.406 37 I CB 0.265 38.337 38.000 0.121 0.000 1.405 37 I HN 0.453 nan 8.210 nan 0.000 0.548 38 Y N 7.158 127.313 120.300 -0.242 0.000 2.338 38 Y HA 0.592 5.142 4.550 -0.001 0.000 0.333 38 Y C -0.770 175.036 175.900 -0.156 0.000 0.968 38 Y CA -0.868 57.103 58.100 -0.216 0.000 1.123 38 Y CB 1.249 39.334 38.460 -0.626 0.000 1.165 38 Y HN 0.298 nan 8.280 nan 0.000 0.452 39 V N 3.981 123.526 119.914 -0.615 0.000 2.960 39 V HA 0.792 4.911 4.120 -0.001 0.000 0.315 39 V C -1.024 174.690 176.094 -0.634 0.000 1.087 39 V CA -1.169 60.881 62.300 -0.418 0.000 0.982 39 V CB 2.064 33.820 31.823 -0.110 0.000 1.039 39 V HN 0.871 nan 8.190 nan 0.000 0.437 40 R N 2.706 123.015 120.500 -0.318 0.000 2.678 40 R HA 0.432 4.772 4.340 -0.001 0.000 0.267 40 R C -1.797 174.467 176.300 -0.061 0.000 1.173 40 R CA -0.694 55.283 56.100 -0.206 0.000 1.061 40 R CB 1.446 31.637 30.300 -0.180 0.000 1.262 40 R HN 0.791 nan 8.270 nan 0.000 0.427 41 I N 6.245 126.792 120.570 -0.038 0.000 2.389 41 I HA 0.015 4.185 4.170 -0.001 0.000 0.295 41 I C 1.535 177.657 176.117 0.007 0.000 1.117 41 I CA 0.167 61.463 61.300 -0.007 0.000 1.317 41 I CB 0.640 38.638 38.000 -0.003 0.000 1.431 41 I HN 0.536 nan 8.210 nan 0.000 0.521 42 V N 5.196 125.121 119.914 0.017 0.000 2.255 42 V HA -0.145 3.974 4.120 -0.001 0.000 0.243 42 V C 0.918 177.025 176.094 0.023 0.000 1.038 42 V CA 1.257 63.572 62.300 0.026 0.000 1.008 42 V CB -0.407 31.435 31.823 0.032 0.000 0.645 42 V HN 0.640 nan 8.190 nan 0.000 0.449 43 D N 0.892 121.304 120.400 0.021 0.000 2.419 43 D HA 0.084 4.723 4.640 -0.001 0.000 0.236 43 D C 0.298 176.608 176.300 0.017 0.000 1.165 43 D CA 0.285 54.296 54.000 0.019 0.000 0.882 43 D CB 0.325 41.136 40.800 0.019 0.000 1.201 43 D HN 0.453 nan 8.370 nan 0.000 0.443 44 E N 0.634 120.844 120.200 0.016 0.000 2.338 44 E HA 0.263 4.612 4.350 -0.001 0.000 0.272 44 E C -0.102 176.505 176.600 0.013 0.000 1.029 44 E CA -0.211 56.197 56.400 0.014 0.000 0.872 44 E CB 1.192 30.900 29.700 0.013 0.000 1.015 44 E HN 0.289 nan 8.360 nan 0.000 0.417 45 I N 3.960 124.537 120.570 0.012 0.000 2.328 45 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 45 I C 0.853 176.975 176.117 0.010 0.000 1.012 45 I CA -0.346 60.960 61.300 0.010 0.000 1.195 45 I CB 0.661 38.667 38.000 0.010 0.000 1.350 45 I HN 0.468 nan 8.210 nan 0.000 0.464 46 N N 3.509 122.215 118.700 0.009 0.000 2.414 46 N HA -0.015 4.725 4.740 -0.001 0.000 0.189 46 N C 0.542 176.056 175.510 0.007 0.000 1.039 46 N CA 0.231 53.285 53.050 0.008 0.000 0.889 46 N CB -0.039 38.452 38.487 0.007 0.000 1.085 46 N HN 0.547 nan 8.380 nan 0.000 0.442 47 D N 2.025 122.428 120.400 0.006 0.000 2.474 47 D HA -0.090 4.549 4.640 -0.001 0.000 0.232 47 D C -0.139 176.165 176.300 0.006 0.000 1.177 47 D CA 0.482 54.485 54.000 0.005 0.000 0.876 47 D CB 0.572 41.374 40.800 0.004 0.000 1.208 47 D HN 0.269 nan 8.370 nan 0.000 0.464 48 D N 0.858 121.261 120.400 0.006 0.000 2.538 48 D HA 0.126 4.766 4.640 -0.001 0.000 0.231 48 D C -0.409 175.895 176.300 0.007 0.000 1.229 48 D CA -0.229 53.775 54.000 0.007 0.000 0.828 48 D CB -0.108 40.697 40.800 0.008 0.000 1.035 48 D HN 0.303 nan 8.370 nan 0.000 0.495 49 E N 0.160 120.363 120.200 0.005 0.000 2.265 49 E HA 0.642 4.991 4.350 -0.001 0.000 0.262 49 E C -1.356 175.245 176.600 0.002 0.000 0.889 49 E CA -0.755 55.648 56.400 0.003 0.000 0.789 49 E CB 2.106 31.806 29.700 0.000 0.000 1.221 49 E HN 0.256 nan 8.360 nan 0.000 0.414 50 A N 2.382 125.204 122.820 0.004 0.000 2.384 50 A HA 0.763 5.082 4.320 -0.001 0.000 0.312 50 A C -0.947 176.637 177.584 -0.001 0.000 1.113 50 A CA -0.608 51.431 52.037 0.003 0.000 0.779 50 A CB 1.546 20.550 19.000 0.007 0.000 1.307 50 A HN 0.337 nan 8.150 nan 0.000 0.436 51 V N 2.519 122.430 119.914 -0.004 0.000 2.376 51 V HA 0.314 4.433 4.120 -0.001 0.000 0.287 51 V C -0.474 175.616 176.094 -0.007 0.000 1.015 51 V CA -0.087 62.207 62.300 -0.010 0.000 0.834 51 V CB 1.080 32.892 31.823 -0.019 0.000 1.001 51 V HN 0.717 nan 8.190 nan 0.000 0.428 52 I N 5.871 126.438 120.570 -0.005 0.000 2.371 52 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 52 I C -0.291 175.820 176.117 -0.010 0.000 1.028 52 I CA -0.088 61.212 61.300 -0.001 0.000 1.345 52 I CB 1.106 39.112 38.000 0.011 0.000 1.407 52 I HN 0.439 nan 8.210 nan 0.000 0.501 53 I N 6.404 126.969 120.570 -0.008 0.000 2.405 53 I HA 0.275 4.444 4.170 -0.001 0.000 0.280 53 I C -0.609 175.503 176.117 -0.009 0.000 1.027 53 I CA -0.270 61.024 61.300 -0.011 0.000 1.161 53 I CB 0.957 38.953 38.000 -0.007 0.000 1.300 53 I HN 0.536 nan 8.210 nan 0.000 0.463 54 N N 3.772 122.469 118.700 -0.006 0.000 2.571 54 N HA 0.188 4.927 4.740 -0.001 0.000 0.286 54 N C -0.596 174.923 175.510 0.016 0.000 1.138 54 N CA -0.164 52.883 53.050 -0.006 0.000 0.859 54 N CB 1.616 40.101 38.487 -0.003 0.000 1.414 54 N HN 0.395 nan 8.380 nan 0.000 0.529 55 T N 1.025 115.591 114.554 0.021 0.000 2.766 55 T HA 0.182 4.531 4.350 -0.001 0.000 0.295 55 T C 0.144 174.894 174.700 0.083 0.000 1.024 55 T CA 0.117 62.258 62.100 0.069 0.000 1.018 55 T CB 0.392 69.308 68.868 0.081 0.000 1.002 55 T HN 0.451 nan 8.240 nan 0.000 0.532 56 Q N 1.970 121.881 119.800 0.185 0.000 2.490 56 Q HA 0.223 4.562 4.340 -0.001 0.000 0.397 56 Q C 1.140 177.276 176.000 0.227 0.000 0.937 56 Q CA -0.374 55.550 55.803 0.202 0.000 1.108 56 Q CB 0.593 29.465 28.738 0.223 0.000 1.336 56 Q HN 0.647 nan 8.270 nan 0.000 0.410 57 K N 1.154 121.542 120.400 -0.019 0.000 2.026 57 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 57 K C 0.231 176.780 176.600 -0.084 0.000 1.048 57 K CA 1.003 57.114 56.287 -0.293 0.000 0.929 57 K CB 0.329 32.352 32.500 -0.795 0.000 0.713 57 K HN 0.196 nan 8.250 nan 0.000 0.439 58 N N 2.231 120.899 118.700 -0.054 0.000 2.767 58 N HA 0.021 4.760 4.740 -0.001 0.000 0.238 58 N C 0.064 175.620 175.510 0.077 0.000 1.083 58 N CA 0.020 53.075 53.050 0.009 0.000 0.964 58 N CB 1.546 40.032 38.487 -0.002 0.000 1.252 58 N HN 0.219 nan 8.380 nan 0.000 0.512 59 Q N 1.231 121.100 119.800 0.115 0.000 1.978 59 Q HA -0.196 4.144 4.340 -0.001 0.000 0.211 59 Q C 1.187 177.331 176.000 0.240 0.000 1.013 59 Q CA 1.763 57.681 55.803 0.193 0.000 0.869 59 Q CB -0.157 28.667 28.738 0.144 0.000 0.953 59 Q HN 0.443 nan 8.270 nan 0.000 0.415 60 N N 0.388 119.228 118.700 0.233 0.000 2.289 60 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 60 N C 1.005 176.592 175.510 0.130 0.000 1.016 60 N CA 1.280 54.438 53.050 0.180 0.000 0.872 60 N CB -0.283 38.292 38.487 0.147 0.000 0.973 60 N HN 0.278 nan 8.380 nan 0.000 0.433 61 D N 0.815 121.288 120.400 0.121 0.000 2.123 61 D HA 0.017 4.656 4.640 -0.001 0.000 0.200 61 D C 1.862 178.230 176.300 0.114 0.000 0.976 61 D CA 0.979 55.047 54.000 0.114 0.000 0.831 61 D CB -0.274 40.589 40.800 0.106 0.000 0.974 61 D HN 0.215 nan 8.370 nan 0.000 0.469 62 A N 0.606 123.492 122.820 0.110 0.000 1.933 62 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 62 A C 2.340 180.006 177.584 0.138 0.000 1.175 62 A CA 0.845 52.946 52.037 0.107 0.000 0.628 62 A CB -0.647 18.421 19.000 0.114 0.000 0.814 62 A HN 0.190 nan 8.150 nan 0.000 0.444 63 I N -0.576 120.088 120.570 0.156 0.000 2.202 63 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 63 I C 2.326 178.504 176.117 0.103 0.000 1.091 63 I CA 1.191 62.580 61.300 0.149 0.000 1.368 63 I CB -0.378 37.685 38.000 0.105 0.000 1.058 63 I HN 0.146 nan 8.210 nan 0.000 0.410 64 V N 0.724 120.691 119.914 0.088 0.000 2.358 64 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 64 V C 2.486 178.635 176.094 0.092 0.000 1.047 64 V CA 2.024 64.370 62.300 0.076 0.000 1.035 64 V CB -0.677 31.191 31.823 0.075 0.000 0.658 64 V HN 0.495 nan 8.190 nan 0.000 0.452 65 E N 0.097 120.364 120.200 0.112 0.000 2.110 65 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 65 E C 2.153 178.809 176.600 0.093 0.000 0.988 65 E CA 1.847 58.319 56.400 0.119 0.000 0.804 65 E CB -0.086 29.695 29.700 0.134 0.000 0.745 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 T N 1.121 115.735 114.554 0.100 0.000 2.777 66 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 66 T C 1.896 176.654 174.700 0.098 0.000 1.040 66 T CA 1.218 63.381 62.100 0.106 0.000 1.141 66 T CB -0.159 68.804 68.868 0.158 0.000 0.868 66 T HN 0.184 nan 8.240 nan 0.000 0.444 67 I N 0.900 121.525 120.570 0.092 0.000 2.163 67 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 67 I C 2.249 178.398 176.117 0.052 0.000 1.085 67 I CA 1.295 62.635 61.300 0.066 0.000 1.347 67 I CB -0.416 37.609 38.000 0.041 0.000 1.044 67 I HN 0.207 nan 8.210 nan 0.000 0.408 68 L N -0.027 121.228 121.223 0.052 0.000 2.056 68 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 68 L C 2.533 179.418 176.870 0.025 0.000 1.078 68 L CA 1.251 56.113 54.840 0.037 0.000 0.749 68 L CB -0.570 41.513 42.059 0.041 0.000 0.901 68 L HN 0.270 nan 8.230 nan 0.000 0.433 69 L N -1.000 120.243 121.223 0.033 0.000 2.083 69 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 69 L C 2.736 179.622 176.870 0.026 0.000 1.083 69 L CA 1.036 55.890 54.840 0.023 0.000 0.752 69 L CB -0.558 41.520 42.059 0.031 0.000 0.899 69 L HN 0.402 nan 8.230 nan 0.000 0.433 70 C N -0.345 118.979 119.300 0.041 0.000 2.429 70 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 70 C C 2.514 177.523 174.990 0.032 0.000 1.262 70 C CA 1.050 60.094 59.018 0.043 0.000 1.733 70 C CB -0.730 27.047 27.740 0.061 0.000 2.010 70 C HN 0.606 nan 8.230 nan 0.000 0.483 71 D N 0.725 121.142 120.400 0.029 0.000 2.117 71 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 71 D C 2.140 178.449 176.300 0.015 0.000 0.987 71 D CA 1.591 55.604 54.000 0.022 0.000 0.829 71 D CB -0.097 40.716 40.800 0.021 0.000 0.961 71 D HN 0.396 nan 8.370 nan 0.000 0.460 72 A N -0.093 122.733 122.820 0.008 0.000 1.933 72 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 72 A C 2.332 179.919 177.584 0.005 0.000 1.175 72 A CA 1.035 53.071 52.037 -0.001 0.000 0.628 72 A CB -0.759 18.230 19.000 -0.020 0.000 0.814 72 A HN 0.368 nan 8.150 nan 0.000 0.444 73 L N -1.197 120.032 121.223 0.010 0.000 2.044 73 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 73 L C 2.860 179.739 176.870 0.015 0.000 1.075 73 L CA 0.886 55.734 54.840 0.013 0.000 0.747 73 L CB -0.457 41.612 42.059 0.016 0.000 0.903 73 L HN 0.240 nan 8.230 nan 0.000 0.435 74 R N 0.113 120.625 120.500 0.018 0.000 2.083 74 R HA -0.203 4.136 4.340 -0.001 0.000 0.237 74 R C 1.562 177.872 176.300 0.016 0.000 1.137 74 R CA 1.524 57.635 56.100 0.019 0.000 0.951 74 R CB -1.052 29.261 30.300 0.022 0.000 0.851 74 R HN 0.299 nan 8.270 nan 0.000 0.434 75 D N 0.586 120.995 120.400 0.015 0.000 2.390 75 D HA -0.104 4.535 4.640 -0.001 0.000 0.235 75 D C 0.700 177.008 176.300 0.013 0.000 1.040 75 D CA 0.582 54.590 54.000 0.014 0.000 0.923 75 D CB 0.102 40.910 40.800 0.014 0.000 0.886 75 D HN 0.295 nan 8.370 nan 0.000 0.532 76 E N -1.791 118.416 120.200 0.013 0.000 2.810 76 E HA 0.260 4.609 4.350 -0.001 0.000 0.214 76 E C 0.925 177.533 176.600 0.012 0.000 0.980 76 E CA 0.335 56.743 56.400 0.012 0.000 1.159 76 E CB 0.368 30.075 29.700 0.011 0.000 1.047 76 E HN 0.227 nan 8.360 nan 0.000 0.484 77 G N 0.516 109.324 108.800 0.012 0.000 2.254 77 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.225 77 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.225 77 G C 0.381 175.288 174.900 0.012 0.000 1.003 77 G CA 0.095 45.202 45.100 0.012 0.000 0.622 77 G HN 0.166 nan 8.290 nan 0.000 0.507 78 V N 1.659 121.581 119.914 0.013 0.000 2.539 78 V HA 0.162 4.282 4.120 -0.001 0.000 0.300 78 V C 1.661 177.764 176.094 0.015 0.000 1.019 78 V CA 1.594 63.902 62.300 0.013 0.000 1.160 78 V CB 1.089 32.921 31.823 0.014 0.000 0.901 78 V HN 0.407 nan 8.190 nan 0.000 0.481 79 K N 2.882 123.290 120.400 0.014 0.000 2.211 79 K HA 0.116 4.435 4.320 -0.001 0.000 0.201 79 K C 0.808 177.419 176.600 0.018 0.000 1.052 79 K CA 0.822 57.119 56.287 0.016 0.000 0.973 79 K CB 0.163 32.671 32.500 0.013 0.000 0.766 79 K HN 0.598 nan 8.250 nan 0.000 0.466 80 K N 0.913 121.323 120.400 0.016 0.000 2.463 80 K HA 0.378 4.698 4.320 -0.001 0.000 0.255 80 K C -1.355 175.254 176.600 0.016 0.000 0.942 80 K CA -0.309 55.988 56.287 0.017 0.000 0.814 80 K CB 0.970 33.477 32.500 0.012 0.000 1.122 80 K HN -0.100 nan 8.250 nan 0.000 0.425 81 I N 3.285 123.869 120.570 0.023 0.000 2.389 81 I HA 0.211 4.381 4.170 -0.001 0.000 0.288 81 I C -0.475 175.652 176.117 0.018 0.000 0.999 81 I CA -0.723 60.590 61.300 0.022 0.000 1.129 81 I CB 2.242 40.262 38.000 0.034 0.000 1.288 81 I HN 0.515 nan 8.210 nan 0.000 0.444 82 T N 6.966 121.521 114.554 0.002 0.000 2.771 82 T HA 0.441 4.791 4.350 -0.001 0.000 0.281 82 T C -0.557 174.129 174.700 -0.023 0.000 0.982 82 T CA -0.358 61.733 62.100 -0.015 0.000 0.978 82 T CB 1.372 70.222 68.868 -0.030 0.000 0.930 82 T HN 0.236 nan 8.240 nan 0.000 0.447 83 L N 5.550 126.749 121.223 -0.039 0.000 2.272 83 L HA 0.631 4.970 4.340 -0.001 0.000 0.289 83 L C -0.903 175.909 176.870 -0.098 0.000 1.032 83 L CA -0.392 54.416 54.840 -0.055 0.000 0.810 83 L CB 0.973 42.997 42.059 -0.057 0.000 1.205 83 L HN 0.399 nan 8.230 nan 0.000 0.422 84 V N 5.723 125.592 119.914 -0.075 0.000 2.311 84 V HA 0.675 4.794 4.120 -0.001 0.000 0.275 84 V C 0.370 176.426 176.094 -0.063 0.000 1.022 84 V CA -0.238 62.013 62.300 -0.083 0.000 0.830 84 V CB 0.964 32.752 31.823 -0.059 0.000 1.012 84 V HN 0.931 nan 8.190 nan 0.000 0.452 85 A N 6.964 129.733 122.820 -0.085 0.000 2.644 85 A HA 0.665 4.985 4.320 -0.001 0.000 0.343 85 A C -1.617 175.958 177.584 -0.015 0.000 1.324 85 A CA -1.445 50.565 52.037 -0.044 0.000 0.846 85 A CB 0.713 19.667 19.000 -0.076 0.000 1.128 85 A HN 0.606 nan 8.150 nan 0.000 0.484 86 P HA -0.224 nan 4.420 nan 0.000 0.216 86 P C 0.109 177.515 177.300 0.176 0.000 1.167 86 P CA 1.610 64.772 63.100 0.103 0.000 0.914 86 P CB -0.020 31.752 31.700 0.120 0.000 0.793 87 Y N -0.231 120.088 120.300 0.031 0.000 2.342 87 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 87 Y C -0.714 175.159 175.900 -0.045 0.000 0.965 87 Y CA -1.551 56.494 58.100 -0.092 0.000 1.159 87 Y CB 0.459 38.908 38.460 -0.018 0.000 1.157 87 Y HN -0.250 nan 8.280 nan 0.000 0.486 88 L N 6.728 127.605 121.223 -0.575 0.000 2.272 88 L HA 0.797 5.137 4.340 -0.001 0.000 0.289 88 L C -0.310 176.236 176.870 -0.540 0.000 1.032 88 L CA -0.256 54.383 54.840 -0.336 0.000 0.810 88 L CB 0.628 42.619 42.059 -0.113 0.000 1.205 88 L HN 0.787 nan 8.230 nan 0.000 0.422 89 A N 3.563 126.261 122.820 -0.204 0.000 2.272 89 A HA 0.449 4.769 4.320 -0.001 0.000 0.275 89 A C -0.099 177.539 177.584 0.089 0.000 1.096 89 A CA -0.108 51.862 52.037 -0.113 0.000 0.822 89 A CB -0.169 18.868 19.000 0.060 0.000 1.088 89 A HN 0.859 nan 8.150 nan 0.000 0.495 90 Y N -2.177 118.129 120.300 0.010 0.000 4.324 90 Y HA -0.284 4.265 4.550 -0.001 0.000 0.224 90 Y C 1.335 177.246 175.900 0.017 0.000 1.113 90 Y CA 1.066 59.173 58.100 0.013 0.000 1.887 90 Y CB -1.772 36.702 38.460 0.024 0.000 1.602 90 Y HN 0.877 nan 8.280 nan 0.000 0.654 91 A N -0.773 122.107 122.820 0.099 0.000 2.564 91 A HA 0.318 4.638 4.320 -0.001 0.000 0.279 91 A C 1.838 179.475 177.584 0.089 0.000 1.232 91 A CA 0.267 52.376 52.037 0.120 0.000 0.950 91 A CB -0.082 19.004 19.000 0.143 0.000 1.138 91 A HN 0.427 nan 8.150 nan 0.000 0.526 92 R N 0.008 120.525 120.500 0.029 0.000 2.092 92 R HA -0.019 4.320 4.340 -0.001 0.000 0.231 92 R C 0.325 176.670 176.300 0.074 0.000 1.119 92 R CA 1.194 57.290 56.100 -0.006 0.000 0.970 92 R CB -0.004 30.222 30.300 -0.124 0.000 0.864 92 R HN 0.629 nan 8.270 nan 0.000 0.440 93 Q N -0.576 119.285 119.800 0.101 0.000 2.257 93 Q HA 0.093 4.432 4.340 -0.001 0.000 0.262 93 Q C -0.501 175.651 176.000 0.255 0.000 0.997 93 Q CA -0.609 55.318 55.803 0.207 0.000 0.873 93 Q CB 1.934 30.788 28.738 0.193 0.000 1.312 93 Q HN -0.011 nan 8.270 nan 0.000 0.450 94 D N 0.216 120.804 120.400 0.314 0.000 2.301 94 D HA 0.010 4.649 4.640 -0.001 0.000 0.206 94 D C -0.137 176.349 176.300 0.310 0.000 0.979 94 D CA 0.959 55.150 54.000 0.318 0.000 0.874 94 D CB 0.700 41.648 40.800 0.247 0.000 0.968 94 D HN 0.495 nan 8.370 nan 0.000 0.510 95 K N -1.245 119.312 120.400 0.263 0.000 2.395 95 K HA 0.368 4.687 4.320 -0.001 0.000 0.272 95 K C -0.744 176.000 176.600 0.241 0.000 0.984 95 K CA -0.879 55.518 56.287 0.184 0.000 0.816 95 K CB 1.065 33.606 32.500 0.068 0.000 1.504 95 K HN -0.323 nan 8.250 nan 0.000 0.375 96 K N 0.230 120.717 120.400 0.145 0.000 2.174 96 K HA 0.308 4.628 4.320 -0.001 0.000 0.275 96 K C -0.476 176.242 176.600 0.198 0.000 1.015 96 K CA -0.361 56.053 56.287 0.212 0.000 0.933 96 K CB 0.429 32.991 32.500 0.103 0.000 1.025 96 K HN 0.352 nan 8.250 nan 0.000 0.463 97 F N 0.665 120.625 119.950 0.018 0.000 2.661 97 F HA 0.259 4.785 4.527 -0.001 0.000 0.306 97 F C -0.035 175.773 175.800 0.013 0.000 1.094 97 F CA -0.395 57.616 58.000 0.018 0.000 1.254 97 F CB 0.415 39.425 39.000 0.018 0.000 1.040 97 F HN 0.420 nan 8.300 nan 0.000 0.562 98 N N 0.093 118.900 118.700 0.178 0.000 2.815 98 N HA 0.169 4.908 4.740 -0.001 0.000 0.253 98 N C -3.072 172.478 175.510 0.068 0.000 1.202 98 N CA -0.951 52.160 53.050 0.101 0.000 0.925 98 N CB 2.688 41.230 38.487 0.092 0.000 1.622 98 N HN -0.302 nan 8.380 nan 0.000 0.497 99 P HA 0.143 nan 4.420 nan 0.000 0.272 99 P C 0.707 178.023 177.300 0.027 0.000 1.223 99 P CA 0.684 63.802 63.100 0.029 0.000 0.784 99 P CB 0.651 32.363 31.700 0.020 0.000 0.923 100 G N 0.812 109.623 108.800 0.019 0.000 2.199 100 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 100 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 100 G C 0.137 175.045 174.900 0.014 0.000 0.982 100 G CA 0.006 45.113 45.100 0.013 0.000 0.632 100 G HN 0.606 nan 8.290 nan 0.000 0.529 101 E N 0.187 120.403 120.200 0.026 0.000 2.351 101 E HA 0.662 5.011 4.350 -0.001 0.000 0.255 101 E C 0.540 177.147 176.600 0.013 0.000 1.188 101 E CA -0.036 56.381 56.400 0.028 0.000 0.940 101 E CB 1.158 30.894 29.700 0.060 0.000 1.094 101 E HN 0.649 nan 8.360 nan 0.000 0.474 102 A N 0.866 123.688 122.820 0.002 0.000 2.350 102 A HA 0.602 4.922 4.320 -0.001 0.000 0.318 102 A C -0.626 176.942 177.584 -0.027 0.000 1.132 102 A CA -0.687 51.334 52.037 -0.028 0.000 0.811 102 A CB 0.770 19.738 19.000 -0.052 0.000 1.313 102 A HN 0.513 nan 8.150 nan 0.000 0.454 103 I N 2.265 122.785 120.570 -0.083 0.000 2.412 103 I HA 0.097 4.266 4.170 -0.001 0.000 0.279 103 I C 1.502 177.502 176.117 -0.195 0.000 1.063 103 I CA -0.098 61.129 61.300 -0.123 0.000 1.193 103 I CB 1.205 39.082 38.000 -0.206 0.000 1.370 103 I HN 0.874 nan 8.210 nan 0.000 0.479 104 S N 4.998 120.635 115.700 -0.106 0.000 2.372 104 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 104 S C 1.821 176.329 174.600 -0.152 0.000 1.044 104 S CA 1.163 59.294 58.200 -0.114 0.000 1.050 104 S CB -0.266 62.955 63.200 0.035 0.000 0.901 104 S HN 0.631 nan 8.310 nan 0.000 0.447 105 I N 2.327 122.823 120.570 -0.123 0.000 2.493 105 I HA -0.005 4.165 4.170 -0.001 0.000 0.254 105 I C 2.600 178.490 176.117 -0.379 0.000 1.160 105 I CA 0.936 62.170 61.300 -0.111 0.000 1.445 105 I CB -0.554 37.465 38.000 0.032 0.000 1.086 105 I HN 0.333 nan 8.210 nan 0.000 0.433 106 R N 0.542 120.632 120.500 -0.684 0.000 2.066 106 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 106 R C 2.257 178.286 176.300 -0.452 0.000 1.131 106 R CA 1.542 57.109 56.100 -0.887 0.000 0.955 106 R CB -0.459 29.222 30.300 -1.031 0.000 0.851 106 R HN 0.382 nan 8.270 nan 0.000 0.432 107 A N 0.992 123.603 122.820 -0.347 0.000 1.933 107 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 107 A C 2.178 179.587 177.584 -0.291 0.000 1.175 107 A CA 1.202 53.079 52.037 -0.267 0.000 0.628 107 A CB -0.423 18.438 19.000 -0.232 0.000 0.814 107 A HN 0.370 nan 8.150 nan 0.000 0.444 108 L N -1.118 119.915 121.223 -0.317 0.000 2.179 108 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 108 L C 2.999 179.595 176.870 -0.456 0.000 1.096 108 L CA 0.697 55.290 54.840 -0.411 0.000 0.779 108 L CB -0.462 41.415 42.059 -0.303 0.000 0.922 108 L HN 0.404 nan 8.230 nan 0.000 0.443 109 A N 0.431 123.013 122.820 -0.397 0.000 1.933 109 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 109 A C 2.317 179.692 177.584 -0.348 0.000 1.175 109 A CA 1.658 53.285 52.037 -0.683 0.000 0.628 109 A CB -0.310 17.922 19.000 -1.279 0.000 0.814 109 A HN 0.301 nan 8.150 nan 0.000 0.444 110 K N -0.476 119.762 120.400 -0.271 0.000 2.057 110 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 110 K C 1.751 178.284 176.600 -0.112 0.000 1.049 110 K CA 1.594 57.791 56.287 -0.150 0.000 0.931 110 K CB -0.326 32.091 32.500 -0.139 0.000 0.714 110 K HN 0.559 nan 8.250 nan 0.000 0.440 111 I N -0.245 120.208 120.570 -0.195 0.000 2.252 111 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 111 I C 1.896 177.975 176.117 -0.063 0.000 1.102 111 I CA 1.343 62.538 61.300 -0.175 0.000 1.385 111 I CB -0.326 37.496 38.000 -0.297 0.000 1.064 111 I HN 0.186 nan 8.210 nan 0.000 0.414 112 Y N 0.729 121.060 120.300 0.051 0.000 2.181 112 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 112 Y C 2.889 178.885 175.900 0.160 0.000 1.146 112 Y CA 1.112 59.302 58.100 0.150 0.000 1.164 112 Y CB -0.333 38.322 38.460 0.324 0.000 0.982 112 Y HN 0.090 nan 8.280 nan 0.000 0.515 113 S N -0.214 115.664 115.700 0.297 0.000 2.469 113 S HA -0.201 4.268 4.470 -0.001 0.000 0.238 113 S C 1.552 176.239 174.600 0.144 0.000 0.998 113 S CA 1.409 59.746 58.200 0.227 0.000 0.957 113 S CB -0.461 62.835 63.200 0.160 0.000 0.764 113 S HN 0.567 nan 8.310 nan 0.000 0.514 114 N N 0.940 119.705 118.700 0.109 0.000 2.432 114 N HA 0.086 4.825 4.740 -0.001 0.000 0.174 114 N C 1.713 177.271 175.510 0.080 0.000 1.037 114 N CA 0.621 53.714 53.050 0.071 0.000 0.892 114 N CB 0.079 38.585 38.487 0.032 0.000 1.049 114 N HN 0.527 nan 8.380 nan 0.000 0.442 115 I N -0.957 119.678 120.570 0.108 0.000 3.645 115 I HA 0.223 4.392 4.170 -0.001 0.000 0.300 115 I C 0.121 176.307 176.117 0.115 0.000 1.260 115 I CA -0.299 61.063 61.300 0.103 0.000 1.365 115 I CB 0.326 38.389 38.000 0.104 0.000 1.077 115 I HN -0.131 nan 8.210 nan 0.000 0.439 116 V N -2.036 117.967 119.914 0.148 0.000 3.001 116 V HA 0.521 4.640 4.120 -0.001 0.000 0.314 116 V C -0.271 175.891 176.094 0.112 0.000 1.099 116 V CA -0.603 61.769 62.300 0.119 0.000 0.989 116 V CB 2.018 33.912 31.823 0.118 0.000 1.040 116 V HN 0.034 nan 8.190 nan 0.000 0.434 117 D N 0.671 121.117 120.400 0.077 0.000 2.354 117 D HA 0.181 4.820 4.640 -0.001 0.000 0.209 117 D C 0.336 176.673 176.300 0.062 0.000 1.015 117 D CA 0.751 54.792 54.000 0.069 0.000 0.867 117 D CB 0.915 41.742 40.800 0.045 0.000 0.933 117 D HN 0.669 nan 8.370 nan 0.000 0.520 118 K N 0.500 120.927 120.400 0.044 0.000 2.557 118 K HA 0.351 4.671 4.320 -0.001 0.000 0.261 118 K C -2.238 174.338 176.600 -0.041 0.000 0.932 118 K CA -0.718 55.572 56.287 0.005 0.000 0.829 118 K CB 2.083 34.569 32.500 -0.023 0.000 1.358 118 K HN -0.119 nan 8.250 nan 0.000 0.430 119 L N 5.454 126.611 121.223 -0.110 0.000 2.381 119 L HA 0.603 4.943 4.340 -0.001 0.000 0.274 119 L C -1.628 175.003 176.870 -0.399 0.000 0.988 119 L CA -0.345 54.355 54.840 -0.232 0.000 0.824 119 L CB 1.473 43.385 42.059 -0.245 0.000 1.263 119 L HN 0.639 nan 8.230 nan 0.000 0.410 120 I N 3.862 124.232 120.570 -0.334 0.000 2.474 120 I HA 0.622 4.792 4.170 -0.001 0.000 0.294 120 I C -0.164 175.765 176.117 -0.313 0.000 1.005 120 I CA -0.406 60.688 61.300 -0.344 0.000 1.113 120 I CB 2.206 40.081 38.000 -0.208 0.000 1.289 120 I HN 0.629 nan 8.210 nan 0.000 0.436 121 T N 5.819 120.186 114.554 -0.312 0.000 2.868 121 T HA 0.577 4.926 4.350 -0.001 0.000 0.306 121 T C -1.300 173.375 174.700 -0.041 0.000 1.224 121 T CA -0.488 61.511 62.100 -0.168 0.000 1.012 121 T CB 1.390 70.143 68.868 -0.191 0.000 1.221 121 T HN 0.210 nan 8.240 nan 0.000 0.499 122 I N 3.528 124.135 120.570 0.061 0.000 2.377 122 I HA 0.368 4.538 4.170 -0.001 0.000 0.293 122 I C 0.408 176.648 176.117 0.205 0.000 0.987 122 I CA -0.614 60.756 61.300 0.117 0.000 1.185 122 I CB 0.399 38.467 38.000 0.112 0.000 1.341 122 I HN 0.901 nan 8.210 nan 0.000 0.455 123 N N 4.312 123.101 118.700 0.148 0.000 2.629 123 N HA -0.165 4.574 4.740 -0.001 0.000 0.278 123 N C -2.618 173.033 175.510 0.235 0.000 1.102 123 N CA 0.021 53.157 53.050 0.143 0.000 0.759 123 N CB -1.112 37.337 38.487 -0.062 0.000 0.911 123 N HN 0.421 nan 8.380 nan 0.000 0.553 124 P HA 0.006 nan 4.420 nan 0.000 0.272 124 P C 0.570 177.959 177.300 0.148 0.000 1.223 124 P CA -0.102 63.079 63.100 0.136 0.000 0.784 124 P CB 0.691 32.456 31.700 0.109 0.000 0.923 125 H N 0.502 119.623 119.070 0.084 0.000 2.363 125 H HA 0.017 4.573 4.556 -0.001 0.000 0.301 125 H C 0.363 175.724 175.328 0.056 0.000 1.074 125 H CA 1.448 57.559 56.048 0.104 0.000 1.354 125 H CB 0.406 30.219 29.762 0.085 0.000 1.397 125 H HN 0.222 nan 8.280 nan 0.000 0.516 126 E N 0.034 120.309 120.200 0.125 0.000 2.114 126 E HA 0.100 4.450 4.350 -0.001 0.000 0.266 126 E C 0.476 177.019 176.600 -0.094 0.000 0.896 126 E CA 0.019 56.435 56.400 0.027 0.000 0.750 126 E CB 1.389 31.185 29.700 0.160 0.000 1.121 126 E HN 0.538 nan 8.360 nan 0.000 0.413 127 T N 0.924 115.305 114.554 -0.290 0.000 2.962 127 T HA -0.096 4.254 4.350 -0.001 0.000 0.270 127 T C 1.196 175.704 174.700 -0.320 0.000 1.088 127 T CA 0.823 62.669 62.100 -0.423 0.000 1.127 127 T CB -0.084 68.456 68.868 -0.546 0.000 0.883 127 T HN 0.406 nan 8.240 nan 0.000 0.493 128 H N 1.619 120.640 119.070 -0.081 0.000 2.546 128 H HA 0.188 4.743 4.556 -0.001 0.000 0.277 128 H C 2.301 177.570 175.328 -0.099 0.000 1.004 128 H CA 0.771 56.767 56.048 -0.086 0.000 1.231 128 H CB -0.470 29.249 29.762 -0.072 0.000 1.382 128 H HN 0.618 nan 8.280 nan 0.000 0.580 129 I N 0.352 120.960 120.570 0.064 0.000 2.502 129 I HA -0.262 3.907 4.170 -0.001 0.000 0.258 129 I C 2.165 178.308 176.117 0.044 0.000 1.172 129 I CA 1.461 62.872 61.300 0.186 0.000 1.430 129 I CB -0.406 37.712 38.000 0.198 0.000 1.086 129 I HN 0.099 nan 8.210 nan 0.000 0.440 130 K N 1.086 121.311 120.400 -0.292 0.000 2.280 130 K HA -0.174 4.146 4.320 -0.001 0.000 0.202 130 K C 1.085 177.704 176.600 0.032 0.000 1.047 130 K CA 1.647 57.722 56.287 -0.352 0.000 0.942 130 K CB -0.506 31.889 32.500 -0.175 0.000 0.739 130 K HN 0.356 nan 8.250 nan 0.000 0.457 131 D N 0.606 120.951 120.400 -0.093 0.000 2.309 131 D HA -0.117 4.522 4.640 -0.001 0.000 0.212 131 D C 1.192 177.368 176.300 -0.206 0.000 0.968 131 D CA 0.933 54.818 54.000 -0.191 0.000 0.882 131 D CB -0.122 40.457 40.800 -0.368 0.000 0.918 131 D HN 0.304 nan 8.370 nan 0.000 0.503 132 F N -0.360 119.615 119.950 0.041 0.000 2.743 132 F HA 0.132 4.658 4.527 -0.001 0.000 0.297 132 F C 0.760 176.463 175.800 -0.162 0.000 1.131 132 F CA -0.065 57.882 58.000 -0.089 0.000 1.426 132 F CB -0.212 38.669 39.000 -0.197 0.000 1.116 132 F HN -0.239 nan 8.300 nan 0.000 0.583 133 F N 0.054 120.076 119.950 0.121 0.000 2.379 133 F HA 0.293 4.820 4.527 -0.000 0.000 0.332 133 F C 1.412 177.276 175.800 0.107 0.000 1.096 133 F CA -0.712 57.368 58.000 0.133 0.000 1.105 133 F CB 0.936 40.029 39.000 0.155 0.000 1.189 133 F HN -0.235 nan 8.300 nan 0.000 0.515 134 T N -0.000 114.716 114.554 0.271 0.000 3.215 134 T HA 0.457 4.807 4.350 -0.001 0.000 0.271 134 T C -0.121 174.692 174.700 0.189 0.000 1.012 134 T CA -0.148 62.060 62.100 0.180 0.000 0.899 134 T CB -1.157 67.779 68.868 0.113 0.000 1.089 134 T HN 0.446 nan 8.240 nan 0.000 0.552 135 I N -3.062 117.668 120.570 0.265 0.000 3.042 135 I HA 0.747 4.917 4.170 -0.001 0.000 0.310 135 I C -3.124 173.116 176.117 0.205 0.000 1.117 135 I CA -3.473 57.952 61.300 0.209 0.000 1.003 135 I CB 1.145 39.278 38.000 0.221 0.000 1.228 135 I HN -0.338 nan 8.210 nan 0.000 0.443 136 P HA 0.085 nan 4.420 nan 0.000 0.263 136 P C -1.293 176.053 177.300 0.076 0.000 1.195 136 P CA 0.553 63.705 63.100 0.087 0.000 0.762 136 P CB -0.045 31.672 31.700 0.027 0.000 0.799 137 F N 5.706 125.603 119.950 -0.088 0.000 2.359 137 F HA 0.371 4.897 4.527 -0.001 0.000 0.369 137 F C -0.757 174.981 175.800 -0.102 0.000 1.084 137 F CA -0.916 56.965 58.000 -0.198 0.000 1.096 137 F CB 0.388 39.196 39.000 -0.320 0.000 1.335 137 F HN 0.079 nan 8.300 nan 0.000 0.457 138 I N 6.733 127.030 120.570 -0.454 0.000 2.392 138 I HA 0.255 4.424 4.170 -0.001 0.000 0.295 138 I C -0.746 175.078 176.117 -0.488 0.000 0.985 138 I CA -0.945 60.091 61.300 -0.439 0.000 1.221 138 I CB 0.804 38.615 38.000 -0.314 0.000 1.366 138 I HN 0.497 nan 8.210 nan 0.000 0.467 139 Y N 2.422 122.567 120.300 -0.259 0.000 2.406 139 Y HA 0.847 5.397 4.550 -0.001 0.000 0.340 139 Y C 0.134 175.978 175.900 -0.094 0.000 0.975 139 Y CA -1.199 56.783 58.100 -0.196 0.000 1.056 139 Y CB 1.075 39.476 38.460 -0.098 0.000 1.210 139 Y HN 0.630 nan 8.280 nan 0.000 0.448 140 G N 1.000 109.809 108.800 0.015 0.000 2.461 140 G HA2 0.429 4.388 3.960 -0.001 0.000 0.329 140 G HA3 0.429 4.388 3.960 -0.001 0.000 0.329 140 G C -1.757 173.186 174.900 0.072 0.000 1.170 140 G CA -0.694 44.408 45.100 0.004 0.000 0.935 140 G HN 0.674 nan 8.290 nan 0.000 0.492 141 D N -0.534 119.897 120.400 0.052 0.000 2.391 141 D HA 0.543 5.183 4.640 -0.001 0.000 0.245 141 D C 0.637 176.944 176.300 0.012 0.000 1.069 141 D CA -0.322 53.712 54.000 0.057 0.000 0.831 141 D CB 1.758 42.614 40.800 0.092 0.000 1.204 141 D HN 0.338 nan 8.370 nan 0.000 0.503 142 A N 3.070 125.873 122.820 -0.027 0.000 2.348 142 A HA 0.150 4.470 4.320 -0.001 0.000 0.224 142 A C 1.871 179.432 177.584 -0.038 0.000 1.227 142 A CA 0.017 52.028 52.037 -0.042 0.000 0.885 142 A CB -0.008 18.945 19.000 -0.077 0.000 0.933 142 A HN 0.480 nan 8.150 nan 0.000 0.506 143 V N 0.995 120.889 119.914 -0.034 0.000 2.332 143 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 143 V C -0.210 175.923 176.094 0.066 0.000 1.055 143 V CA 2.650 64.954 62.300 0.006 0.000 1.038 143 V CB -1.325 30.528 31.823 0.050 0.000 0.651 143 V HN 0.360 nan 8.190 nan 0.000 0.450 144 P HA -0.151 nan 4.420 nan 0.000 0.216 144 P C 1.586 178.916 177.300 0.050 0.000 1.150 144 P CA 1.295 64.426 63.100 0.053 0.000 0.837 144 P CB -0.014 31.707 31.700 0.034 0.000 0.786 145 K N -0.901 119.521 120.400 0.038 0.000 2.148 145 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 145 K C 1.908 178.551 176.600 0.072 0.000 1.050 145 K CA 0.983 57.295 56.287 0.040 0.000 0.942 145 K CB -0.931 31.578 32.500 0.015 0.000 0.724 145 K HN 0.110 nan 8.250 nan 0.000 0.446 146 L N -0.499 120.775 121.223 0.086 0.000 2.072 146 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 146 L C 2.322 179.304 176.870 0.187 0.000 1.079 146 L CA 1.183 56.116 54.840 0.155 0.000 0.752 146 L CB -0.567 41.602 42.059 0.184 0.000 0.906 146 L HN 0.148 nan 8.230 nan 0.000 0.436 147 A N 0.106 123.016 122.820 0.150 0.000 1.883 147 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 147 A C 2.144 179.682 177.584 -0.077 0.000 1.186 147 A CA 1.877 53.910 52.037 -0.008 0.000 0.624 147 A CB -0.520 18.526 19.000 0.077 0.000 0.822 147 A HN 0.427 nan 8.150 nan 0.000 0.444 148 E N -1.993 118.210 120.200 0.005 0.000 2.204 148 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 148 E C 1.688 178.290 176.600 0.003 0.000 0.990 148 E CA 1.264 57.662 56.400 -0.003 0.000 0.821 148 E CB -0.243 29.470 29.700 0.022 0.000 0.750 148 E HN 0.819 nan 8.360 nan 0.000 0.477 149 Y N 0.067 120.322 120.300 -0.074 0.000 2.314 149 Y HA -0.131 4.418 4.550 -0.001 0.000 0.293 149 Y C 1.914 177.753 175.900 -0.103 0.000 1.129 149 Y CA 1.142 59.204 58.100 -0.062 0.000 1.201 149 Y CB 0.276 38.722 38.460 -0.023 0.000 0.999 149 Y HN 0.005 nan 8.280 nan 0.000 0.541 150 V N -1.101 118.704 119.914 -0.181 0.000 3.307 150 V HA -0.003 4.117 4.120 -0.001 0.000 0.253 150 V C 2.010 177.924 176.094 -0.300 0.000 1.149 150 V CA 1.073 63.186 62.300 -0.311 0.000 1.112 150 V CB -0.498 31.033 31.823 -0.487 0.000 0.777 150 V HN 0.364 nan 8.190 nan 0.000 0.464 151 K N 1.677 121.920 120.400 -0.260 0.000 2.281 151 K HA -0.281 4.038 4.320 -0.001 0.000 0.203 151 K C 1.637 178.149 176.600 -0.148 0.000 1.046 151 K CA 2.369 58.547 56.287 -0.183 0.000 0.938 151 K CB -0.640 31.783 32.500 -0.129 0.000 0.737 151 K HN 0.565 nan 8.250 nan 0.000 0.458 152 D N 1.705 121.999 120.400 -0.176 0.000 2.183 152 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 152 D C 1.066 177.276 176.300 -0.151 0.000 0.969 152 D CA 0.946 54.849 54.000 -0.161 0.000 0.842 152 D CB 0.223 40.900 40.800 -0.205 0.000 0.957 152 D HN 0.362 nan 8.370 nan 0.000 0.484 153 K N 0.074 120.370 120.400 -0.173 0.000 2.646 153 K HA 0.235 4.555 4.320 -0.001 0.000 0.206 153 K C -0.447 176.104 176.600 -0.082 0.000 1.069 153 K CA -0.286 55.926 56.287 -0.124 0.000 1.067 153 K CB 0.531 32.947 32.500 -0.140 0.000 0.807 153 K HN 0.187 nan 8.250 nan 0.000 0.482 154 L N 1.422 122.594 121.223 -0.084 0.000 2.401 154 L HA 0.353 4.693 4.340 -0.001 0.000 0.266 154 L C -1.077 175.771 176.870 -0.036 0.000 0.991 154 L CA -1.033 53.778 54.840 -0.047 0.000 0.818 154 L CB 2.278 44.304 42.059 -0.055 0.000 1.321 154 L HN 0.043 nan 8.230 nan 0.000 0.413 155 N N 2.022 120.715 118.700 -0.013 0.000 2.527 155 N HA 0.113 4.852 4.740 -0.001 0.000 0.236 155 N C -0.377 175.135 175.510 0.004 0.000 0.999 155 N CA -0.045 53.000 53.050 -0.008 0.000 0.935 155 N CB 0.502 38.986 38.487 -0.004 0.000 1.132 155 N HN 0.515 nan 8.380 nan 0.000 0.511 156 D N 2.341 122.742 120.400 0.002 0.000 2.802 156 D HA -0.136 4.504 4.640 -0.001 0.000 0.229 156 D C -2.301 174.017 176.300 0.030 0.000 1.203 156 D CA 0.164 54.172 54.000 0.014 0.000 0.712 156 D CB -0.154 40.654 40.800 0.013 0.000 0.973 156 D HN 0.480 nan 8.370 nan 0.000 0.407 157 P HA 0.311 nan 4.420 nan 0.000 0.278 157 P C 0.204 177.564 177.300 0.101 0.000 1.258 157 P CA -0.589 62.555 63.100 0.074 0.000 0.811 157 P CB 0.786 32.538 31.700 0.086 0.000 1.063 158 I N 0.726 121.367 120.570 0.118 0.000 2.354 158 I HA 0.208 4.377 4.170 -0.001 0.000 0.292 158 I C 0.069 176.295 176.117 0.182 0.000 0.989 158 I CA -1.114 60.261 61.300 0.126 0.000 1.188 158 I CB 1.787 39.840 38.000 0.088 0.000 1.342 158 I HN -0.016 nan 8.210 nan 0.000 0.457 159 V N 7.752 127.801 119.914 0.225 0.000 2.385 159 V HA 0.340 4.459 4.120 -0.001 0.000 0.269 159 V C 0.154 176.361 176.094 0.188 0.000 1.043 159 V CA -0.304 62.148 62.300 0.253 0.000 0.906 159 V CB 1.145 33.154 31.823 0.311 0.000 0.995 159 V HN 0.485 nan 8.190 nan 0.000 0.467 160 L N 4.153 125.438 121.223 0.103 0.000 2.334 160 L HA 0.808 5.147 4.340 -0.001 0.000 0.276 160 L C 0.286 177.193 176.870 0.061 0.000 1.014 160 L CA -0.603 54.294 54.840 0.095 0.000 0.815 160 L CB 1.972 44.070 42.059 0.064 0.000 1.268 160 L HN 0.695 nan 8.230 nan 0.000 0.428 161 A N 3.665 126.562 122.820 0.127 0.000 2.292 161 A HA 0.571 4.890 4.320 -0.001 0.000 0.319 161 A C -2.024 175.633 177.584 0.122 0.000 1.206 161 A CA -1.508 50.600 52.037 0.118 0.000 0.835 161 A CB 0.796 19.883 19.000 0.145 0.000 1.164 161 A HN 0.570 nan 8.150 nan 0.000 0.505 162 P HA -0.104 nan 4.420 nan 0.000 0.220 162 P C -0.366 176.998 177.300 0.107 0.000 1.144 162 P CA 2.051 65.194 63.100 0.072 0.000 0.800 162 P CB 0.013 31.743 31.700 0.051 0.000 0.772 163 D N -5.281 115.206 120.400 0.146 0.000 2.692 163 D HA 0.139 4.779 4.640 -0.001 0.000 0.290 163 D C 0.427 176.831 176.300 0.174 0.000 1.281 163 D CA -0.979 53.133 54.000 0.188 0.000 0.804 163 D CB 0.408 41.283 40.800 0.125 0.000 1.331 163 D HN -0.343 nan 8.370 nan 0.000 0.432 164 K N -0.051 120.428 120.400 0.132 0.000 2.074 164 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 164 K C 1.997 178.464 176.600 -0.222 0.000 1.048 164 K CA 1.905 58.009 56.287 -0.306 0.000 0.926 164 K CB -0.844 31.454 32.500 -0.335 0.000 0.713 164 K HN 0.551 nan 8.250 nan 0.000 0.444 165 G N 0.286 109.029 108.800 -0.096 0.000 2.503 165 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.221 165 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.221 165 G C 1.238 176.026 174.900 -0.186 0.000 1.131 165 G CA 1.066 46.099 45.100 -0.111 0.000 0.756 165 G HN 0.450 nan 8.290 nan 0.000 0.572 166 A N -0.314 122.445 122.820 -0.102 0.000 2.415 166 A HA 0.509 4.829 4.320 -0.001 0.000 0.248 166 A C 1.861 179.333 177.584 -0.186 0.000 1.299 166 A CA 0.102 52.071 52.037 -0.114 0.000 0.899 166 A CB -0.081 19.046 19.000 0.211 0.000 0.997 166 A HN 0.319 nan 8.150 nan 0.000 0.506 167 L N -0.361 120.730 121.223 -0.221 0.000 2.127 167 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 167 L C 2.003 178.729 176.870 -0.240 0.000 1.089 167 L CA 2.061 56.805 54.840 -0.161 0.000 0.757 167 L CB -0.283 41.654 42.059 -0.205 0.000 0.899 167 L HN 0.390 nan 8.230 nan 0.000 0.434 168 E N -0.603 119.354 120.200 -0.404 0.000 2.150 168 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 168 E C 2.197 178.620 176.600 -0.294 0.000 0.985 168 E CA 1.390 57.550 56.400 -0.400 0.000 0.814 168 E CB -0.313 29.103 29.700 -0.473 0.000 0.752 168 E HN 0.632 nan 8.360 nan 0.000 0.466 169 F N 0.801 120.682 119.950 -0.115 0.000 2.146 169 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 169 F C 2.542 178.277 175.800 -0.109 0.000 1.096 169 F CA 0.557 58.498 58.000 -0.098 0.000 1.275 169 F CB -0.305 38.639 39.000 -0.092 0.000 1.008 169 F HN 0.017 nan 8.300 nan 0.000 0.480 170 A N 0.286 123.127 122.820 0.036 0.000 1.902 170 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 170 A C 2.185 179.634 177.584 -0.225 0.000 1.181 170 A CA 1.854 53.879 52.037 -0.019 0.000 0.623 170 A CB -0.718 18.316 19.000 0.056 0.000 0.818 170 A HN 0.341 nan 8.150 nan 0.000 0.443 171 K N -0.908 119.175 120.400 -0.527 0.000 2.026 171 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 171 K C 2.071 178.468 176.600 -0.338 0.000 1.048 171 K CA 1.858 57.613 56.287 -0.887 0.000 0.929 171 K CB -0.381 31.638 32.500 -0.801 0.000 0.713 171 K HN 0.439 nan 8.250 nan 0.000 0.439 172 T N 0.886 115.347 114.554 -0.156 0.000 2.652 172 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 172 T C 1.888 176.601 174.700 0.022 0.000 1.039 172 T CA 1.639 63.721 62.100 -0.031 0.000 1.153 172 T CB -0.411 68.484 68.868 0.045 0.000 0.863 172 T HN 0.443 nan 8.240 nan 0.000 0.428 173 A N 0.892 123.761 122.820 0.081 0.000 1.902 173 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 173 A C 2.567 180.232 177.584 0.135 0.000 1.181 173 A CA 2.169 54.310 52.037 0.173 0.000 0.623 173 A CB -1.145 18.084 19.000 0.382 0.000 0.818 173 A HN 0.449 nan 8.150 nan 0.000 0.443 174 S N -0.477 115.278 115.700 0.092 0.000 2.365 174 S HA -0.263 4.206 4.470 -0.001 0.000 0.225 174 S C 2.124 176.782 174.600 0.097 0.000 1.039 174 S CA 2.168 60.440 58.200 0.121 0.000 1.033 174 S CB -0.328 62.938 63.200 0.111 0.000 0.887 174 S HN 0.639 nan 8.310 nan 0.000 0.447 175 K N 0.287 120.716 120.400 0.048 0.000 2.026 175 K HA -0.016 4.303 4.320 -0.001 0.000 0.208 175 K C 2.042 178.667 176.600 0.042 0.000 1.048 175 K CA 1.760 58.076 56.287 0.048 0.000 0.929 175 K CB -0.310 32.203 32.500 0.023 0.000 0.713 175 K HN 0.459 nan 8.250 nan 0.000 0.439 176 I N 0.917 121.509 120.570 0.038 0.000 2.361 176 I HA -0.247 3.923 4.170 -0.001 0.000 0.251 176 I C 1.697 177.822 176.117 0.014 0.000 1.133 176 I CA 1.011 62.326 61.300 0.025 0.000 1.413 176 I CB -0.001 38.014 38.000 0.026 0.000 1.073 176 I HN 0.194 nan 8.210 nan 0.000 0.424 177 L N 0.093 121.330 121.223 0.025 0.000 2.567 177 L HA 0.126 4.465 4.340 -0.001 0.000 0.225 177 L C 0.289 177.175 176.870 0.027 0.000 1.119 177 L CA 0.075 54.919 54.840 0.008 0.000 0.871 177 L CB -0.242 41.818 42.059 0.003 0.000 1.036 177 L HN 0.283 nan 8.230 nan 0.000 0.459 178 N N 0.301 119.028 118.700 0.045 0.000 2.740 178 N HA -0.164 4.575 4.740 -0.001 0.000 0.248 178 N C -0.096 175.452 175.510 0.062 0.000 1.062 178 N CA 0.898 53.977 53.050 0.049 0.000 0.704 178 N CB -0.978 37.526 38.487 0.029 0.000 0.968 178 N HN 0.432 nan 8.380 nan 0.000 0.547 179 A N -0.161 122.714 122.820 0.092 0.000 2.344 179 A HA 0.686 5.006 4.320 -0.001 0.000 0.307 179 A C 0.145 177.818 177.584 0.149 0.000 1.151 179 A CA -0.665 51.435 52.037 0.104 0.000 0.842 179 A CB 1.422 20.489 19.000 0.112 0.000 1.350 179 A HN 0.196 nan 8.150 nan 0.000 0.459 180 E N -0.881 119.392 120.200 0.122 0.000 2.314 180 E HA 0.516 4.865 4.350 -0.001 0.000 0.262 180 E C -1.263 175.454 176.600 0.196 0.000 1.093 180 E CA -0.096 56.363 56.400 0.098 0.000 0.908 180 E CB 0.949 30.660 29.700 0.018 0.000 1.091 180 E HN 0.607 nan 8.360 nan 0.000 0.425 181 Y N -1.263 119.077 120.300 0.067 0.000 2.597 181 Y HA 0.732 5.281 4.550 -0.002 0.000 0.340 181 Y C -1.191 174.761 175.900 0.087 0.000 1.097 181 Y CA -1.076 57.073 58.100 0.081 0.000 1.037 181 Y CB 1.934 40.446 38.460 0.087 0.000 1.305 181 Y HN 0.484 nan 8.280 nan 0.000 0.463 182 D N 0.042 120.599 120.400 0.262 0.000 2.970 182 D HA 0.445 5.085 4.640 -0.001 0.000 0.344 182 D C -2.048 174.448 176.300 0.327 0.000 1.365 182 D CA -0.382 53.740 54.000 0.203 0.000 0.910 182 D CB 1.742 42.557 40.800 0.024 0.000 1.445 182 D HN 0.715 nan 8.370 nan 0.000 0.532 183 Y N -0.600 119.739 120.300 0.066 0.000 2.519 183 Y HA 0.565 5.115 4.550 -0.001 0.000 0.336 183 Y C -1.457 174.463 175.900 0.032 0.000 1.089 183 Y CA -1.271 56.861 58.100 0.054 0.000 1.025 183 Y CB 0.424 38.917 38.460 0.054 0.000 1.318 183 Y HN 0.280 nan 8.280 nan 0.000 0.452 184 L N 3.568 124.775 121.223 -0.028 0.000 2.453 184 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 184 L C 0.402 177.214 176.870 -0.097 0.000 1.182 184 L CA 0.135 54.914 54.840 -0.101 0.000 0.858 184 L CB 0.644 42.702 42.059 -0.003 0.000 1.120 184 L HN 0.773 nan 8.230 nan 0.000 0.474 197 A N 6.362 129.153 122.820 -0.048 0.000 2.517 197 A HA 0.740 5.060 4.320 -0.001 0.000 0.296 197 A C -3.170 174.349 177.584 -0.110 0.000 0.983 197 A CA -0.930 51.071 52.037 -0.059 0.000 0.634 197 A CB 1.193 20.163 19.000 -0.049 0.000 1.341 197 A HN 0.295 nan 8.150 nan 0.000 0.438 198 P HA 0.074 nan 4.420 nan 0.000 0.266 198 P C 0.255 177.420 177.300 -0.226 0.000 1.195 198 P CA 0.051 63.051 63.100 -0.167 0.000 0.768 198 P CB 0.795 32.439 31.700 -0.093 0.000 0.838 199 K N 2.054 122.212 120.400 -0.404 0.000 2.103 199 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 199 K C 1.212 177.707 176.600 -0.175 0.000 1.048 199 K CA 1.975 58.046 56.287 -0.361 0.000 0.930 199 K CB -0.445 31.707 32.500 -0.580 0.000 0.716 199 K HN 0.484 nan 8.250 nan 0.000 0.444 200 T N -0.462 114.007 114.554 -0.142 0.000 3.250 200 T HA 0.265 4.614 4.350 -0.001 0.000 0.265 200 T C 0.801 175.461 174.700 -0.067 0.000 0.973 200 T CA -0.428 61.621 62.100 -0.084 0.000 1.040 200 T CB 0.301 69.127 68.868 -0.070 0.000 1.167 200 T HN -0.066 nan 8.240 nan 0.000 0.471 201 L N 2.007 123.190 121.223 -0.065 0.000 2.475 201 L HA 0.434 4.773 4.340 -0.001 0.000 0.250 201 L C -0.033 176.817 176.870 -0.034 0.000 1.224 201 L CA -0.263 54.552 54.840 -0.042 0.000 0.821 201 L CB 0.207 42.250 42.059 -0.028 0.000 1.141 201 L HN 0.240 nan 8.230 nan 0.000 0.494 202 D N -0.732 119.656 120.400 -0.019 0.000 2.863 202 D HA 0.362 5.001 4.640 -0.001 0.000 0.245 202 D C -0.068 176.231 176.300 -0.001 0.000 1.211 202 D CA -0.479 53.513 54.000 -0.013 0.000 0.888 202 D CB 2.182 42.975 40.800 -0.013 0.000 1.483 202 D HN 0.518 nan 8.370 nan 0.000 0.533 203 A N 3.783 126.604 122.820 0.002 0.000 2.238 203 A HA 0.048 4.367 4.320 -0.001 0.000 0.208 203 A C 1.064 178.656 177.584 0.013 0.000 1.177 203 A CA 0.090 52.135 52.037 0.013 0.000 0.804 203 A CB -0.178 18.832 19.000 0.017 0.000 0.823 203 A HN 0.367 nan 8.150 nan 0.000 0.482 204 K N 2.032 122.436 120.400 0.007 0.000 2.466 204 K HA -0.051 4.268 4.320 -0.001 0.000 0.278 204 K C -0.361 176.245 176.600 0.010 0.000 1.048 204 K CA 0.690 56.981 56.287 0.007 0.000 1.088 204 K CB -0.534 31.968 32.500 0.003 0.000 0.884 204 K HN 0.400 nan 8.250 nan 0.000 0.478 205 D N 2.887 123.295 120.400 0.012 0.000 2.708 205 D HA -0.240 4.399 4.640 -0.001 0.000 0.236 205 D C -0.641 175.669 176.300 0.016 0.000 1.146 205 D CA 0.962 54.970 54.000 0.013 0.000 0.662 205 D CB -0.393 40.413 40.800 0.010 0.000 1.059 205 D HN 0.596 nan 8.370 nan 0.000 0.428 206 R N 0.128 120.641 120.500 0.022 0.000 2.795 206 R HA 0.348 4.687 4.340 -0.001 0.000 0.275 206 R C -0.582 175.741 176.300 0.038 0.000 0.981 206 R CA -0.905 55.212 56.100 0.028 0.000 0.917 206 R CB 1.628 31.945 30.300 0.029 0.000 1.202 206 R HN -0.155 nan 8.270 nan 0.000 0.469 207 D N 1.006 121.432 120.400 0.042 0.000 2.341 207 D HA 0.303 4.942 4.640 -0.001 0.000 0.245 207 D C -0.604 175.744 176.300 0.081 0.000 1.106 207 D CA 0.051 54.084 54.000 0.055 0.000 0.905 207 D CB 1.495 42.322 40.800 0.045 0.000 1.202 207 D HN 0.031 nan 8.370 nan 0.000 0.426 208 V N 2.591 122.568 119.914 0.105 0.000 2.709 208 V HA 0.340 4.460 4.120 -0.001 0.000 0.308 208 V C -0.884 175.347 176.094 0.227 0.000 1.062 208 V CA -0.967 61.417 62.300 0.140 0.000 0.901 208 V CB 1.900 33.781 31.823 0.097 0.000 1.003 208 V HN 0.344 nan 8.190 nan 0.000 0.425 209 F N 5.934 125.918 119.950 0.057 0.000 2.366 209 F HA 0.642 5.169 4.527 -0.001 0.000 0.366 209 F C -0.307 175.533 175.800 0.067 0.000 1.096 209 F CA -1.334 56.703 58.000 0.061 0.000 1.060 209 F CB 0.667 39.705 39.000 0.063 0.000 1.282 209 F HN 0.348 nan 8.300 nan 0.000 0.450 210 I N 6.744 127.201 120.570 -0.188 0.000 2.342 210 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 210 I C -0.584 175.234 176.117 -0.499 0.000 1.010 210 I CA -0.853 60.303 61.300 -0.241 0.000 1.308 210 I CB 1.373 39.319 38.000 -0.091 0.000 1.400 210 I HN 0.324 nan 8.210 nan 0.000 0.488 211 V N 6.318 125.963 119.914 -0.449 0.000 2.709 211 V HA 0.592 4.712 4.120 -0.001 0.000 0.308 211 V C -1.332 174.671 176.094 -0.152 0.000 1.062 211 V CA -0.099 61.941 62.300 -0.433 0.000 0.901 211 V CB 2.259 33.733 31.823 -0.582 0.000 1.003 211 V HN 0.796 nan 8.190 nan 0.000 0.425 212 D N 2.242 122.545 120.400 -0.161 0.000 2.626 212 D HA 0.352 4.991 4.640 -0.001 0.000 0.278 212 D C 0.099 176.204 176.300 -0.325 0.000 1.211 212 D CA 0.149 54.103 54.000 -0.076 0.000 0.903 212 D CB 2.387 43.180 40.800 -0.011 0.000 1.408 212 D HN 0.632 nan 8.370 nan 0.000 0.454 213 D N -0.144 120.045 120.400 -0.351 0.000 2.213 213 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 213 D C 0.723 176.941 176.300 -0.138 0.000 0.961 213 D CA 0.824 54.551 54.000 -0.454 0.000 0.853 213 D CB 0.778 41.366 40.800 -0.353 0.000 0.967 213 D HN 0.397 nan 8.370 nan 0.000 0.496 214 I N -0.225 120.342 120.570 -0.005 0.000 2.865 214 I HA 0.406 4.576 4.170 -0.001 0.000 0.302 214 I C -0.843 175.254 176.117 -0.033 0.000 1.140 214 I CA -1.065 60.245 61.300 0.017 0.000 1.021 214 I CB 2.977 41.032 38.000 0.092 0.000 1.233 214 I HN -0.247 nan 8.210 nan 0.000 0.427 215 I N 3.119 123.640 120.570 -0.082 0.000 2.517 215 I HA 0.243 4.412 4.170 -0.001 0.000 0.280 215 I C 0.217 176.258 176.117 -0.127 0.000 1.061 215 I CA 0.133 61.378 61.300 -0.092 0.000 1.091 215 I CB 1.786 39.724 38.000 -0.103 0.000 1.205 215 I HN 0.581 nan 8.210 nan 0.000 0.459 216 S N 2.201 117.835 115.700 -0.110 0.000 2.339 216 S HA -0.013 4.456 4.470 -0.001 0.000 0.189 216 S C 1.739 176.279 174.600 -0.099 0.000 0.966 216 S CA 0.776 58.900 58.200 -0.127 0.000 0.925 216 S CB 0.143 63.278 63.200 -0.107 0.000 0.890 216 S HN 0.650 nan 8.310 nan 0.000 0.539 217 T N 0.447 114.956 114.554 -0.075 0.000 2.857 217 T HA 0.189 4.538 4.350 -0.001 0.000 0.266 217 T C 1.488 176.152 174.700 -0.059 0.000 1.048 217 T CA 1.395 63.459 62.100 -0.059 0.000 1.139 217 T CB -0.555 68.285 68.868 -0.046 0.000 0.874 217 T HN 0.700 nan 8.240 nan 0.000 0.455 218 G N -0.025 108.738 108.800 -0.061 0.000 2.194 218 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 218 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 218 G C 1.129 176.002 174.900 -0.044 0.000 0.987 218 G CA 0.354 45.416 45.100 -0.063 0.000 0.635 218 G HN 0.682 nan 8.290 nan 0.000 0.520 219 G N 0.246 109.027 108.800 -0.032 0.000 2.480 219 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.216 219 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.216 219 G C 1.710 176.603 174.900 -0.012 0.000 1.200 219 G CA 2.525 47.613 45.100 -0.020 0.000 0.782 219 G HN 0.723 nan 8.290 nan 0.000 0.554 220 T N 1.201 115.750 114.554 -0.008 0.000 2.624 220 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 220 T C 2.479 177.179 174.700 -0.001 0.000 1.041 220 T CA 1.607 63.710 62.100 0.004 0.000 1.159 220 T CB -0.213 68.664 68.868 0.014 0.000 0.863 220 T HN 0.013 nan 8.240 nan 0.000 0.434 221 M N 0.941 120.532 119.600 -0.015 0.000 2.066 221 M HA 0.005 4.484 4.480 -0.001 0.000 0.259 221 M C 2.907 179.195 176.300 -0.019 0.000 1.074 221 M CA 1.823 57.110 55.300 -0.023 0.000 1.114 221 M CB -1.591 30.982 32.600 -0.044 0.000 1.306 221 M HN 0.329 nan 8.290 nan 0.000 0.411 222 A N -0.577 122.227 122.820 -0.026 0.000 1.958 222 A HA -0.205 4.115 4.320 -0.001 0.000 0.221 222 A C 2.314 179.895 177.584 -0.006 0.000 1.178 222 A CA 2.528 54.554 52.037 -0.019 0.000 0.642 222 A CB -1.241 17.745 19.000 -0.023 0.000 0.816 222 A HN 0.549 nan 8.150 nan 0.000 0.453 223 T N -0.202 114.350 114.554 -0.004 0.000 2.674 223 T HA -0.000 4.349 4.350 -0.001 0.000 0.265 223 T C 2.278 176.980 174.700 0.005 0.000 1.039 223 T CA 1.785 63.886 62.100 0.002 0.000 1.150 223 T CB -0.509 68.361 68.868 0.004 0.000 0.864 223 T HN 0.647 nan 8.240 nan 0.000 0.427 224 A N 0.859 123.682 122.820 0.005 0.000 1.917 224 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 224 A C 2.559 180.149 177.584 0.010 0.000 1.182 224 A CA 1.776 53.817 52.037 0.008 0.000 0.633 224 A CB -1.111 17.894 19.000 0.009 0.000 0.819 224 A HN 0.377 nan 8.150 nan 0.000 0.448 225 V N -0.125 119.795 119.914 0.010 0.000 2.295 225 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 225 V C 2.468 178.573 176.094 0.019 0.000 1.049 225 V CA 2.388 64.698 62.300 0.017 0.000 1.024 225 V CB -0.704 31.131 31.823 0.019 0.000 0.648 225 V HN 0.547 nan 8.190 nan 0.000 0.447 226 K N -0.544 119.865 120.400 0.014 0.000 2.032 226 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 226 K C 2.070 178.678 176.600 0.012 0.000 1.048 226 K CA 1.401 57.697 56.287 0.015 0.000 0.927 226 K CB -0.361 32.146 32.500 0.011 0.000 0.712 226 K HN 0.190 nan 8.250 nan 0.000 0.441 227 L N 1.096 122.325 121.223 0.009 0.000 1.970 227 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 227 L C 2.220 179.095 176.870 0.008 0.000 1.071 227 L CA 1.576 56.420 54.840 0.006 0.000 0.751 227 L CB -0.869 41.192 42.059 0.003 0.000 0.889 227 L HN 0.174 nan 8.230 nan 0.000 0.432 228 L N -0.923 120.307 121.223 0.011 0.000 2.051 228 L HA -0.285 4.054 4.340 -0.001 0.000 0.214 228 L C 2.669 179.550 176.870 0.017 0.000 1.076 228 L CA 1.181 56.030 54.840 0.014 0.000 0.758 228 L CB -0.610 41.462 42.059 0.021 0.000 0.890 228 L HN 0.257 nan 8.230 nan 0.000 0.433 229 K N 0.110 120.522 120.400 0.020 0.000 2.097 229 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 229 K C 1.966 178.576 176.600 0.016 0.000 1.049 229 K CA 1.365 57.664 56.287 0.021 0.000 0.933 229 K CB -0.206 32.308 32.500 0.023 0.000 0.717 229 K HN 0.404 nan 8.250 nan 0.000 0.442 230 E N 0.558 120.766 120.200 0.012 0.000 2.204 230 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 230 E C 1.294 177.899 176.600 0.007 0.000 0.989 230 E CA 0.679 57.084 56.400 0.009 0.000 0.824 230 E CB 0.136 29.840 29.700 0.007 0.000 0.756 230 E HN 0.320 nan 8.360 nan 0.000 0.477 231 Q N -0.725 119.079 119.800 0.007 0.000 2.373 231 Q HA 0.097 4.436 4.340 -0.001 0.000 0.206 231 Q C 0.448 176.452 176.000 0.007 0.000 0.942 231 Q CA 0.334 56.139 55.803 0.004 0.000 0.953 231 Q CB 0.771 29.510 28.738 0.001 0.000 1.022 231 Q HN 0.331 nan 8.270 nan 0.000 0.502 232 G N 0.652 109.458 108.800 0.010 0.000 2.225 232 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 232 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 232 G C 0.098 175.007 174.900 0.016 0.000 1.060 232 G CA 0.013 45.120 45.100 0.012 0.000 0.833 232 G HN 0.513 nan 8.290 nan 0.000 0.498 233 A N -0.712 122.120 122.820 0.020 0.000 2.407 233 A HA 0.724 5.044 4.320 -0.001 0.000 0.248 233 A C 1.080 178.681 177.584 0.028 0.000 1.082 233 A CA 0.913 52.966 52.037 0.026 0.000 0.785 233 A CB 0.602 19.621 19.000 0.032 0.000 1.020 233 A HN 0.491 nan 8.150 nan 0.000 0.489 234 K N 0.865 121.284 120.400 0.031 0.000 3.502 234 K HA 0.179 4.498 4.320 -0.001 0.000 0.163 234 K C 0.327 176.950 176.600 0.038 0.000 1.142 234 K CA -0.317 55.989 56.287 0.030 0.000 1.539 234 K CB -0.119 32.396 32.500 0.026 0.000 2.125 234 K HN 0.641 nan 8.250 nan 0.000 0.491 235 K N 1.978 122.402 120.400 0.040 0.000 2.349 235 K HA 0.167 4.486 4.320 -0.001 0.000 0.288 235 K C -0.930 175.713 176.600 0.071 0.000 1.058 235 K CA 0.109 56.426 56.287 0.050 0.000 0.953 235 K CB 0.121 32.645 32.500 0.040 0.000 0.997 235 K HN 0.275 nan 8.250 nan 0.000 0.477 236 I N 6.508 127.127 120.570 0.082 0.000 2.406 236 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 236 I C -0.327 175.869 176.117 0.132 0.000 0.999 236 I CA -0.802 60.560 61.300 0.104 0.000 1.124 236 I CB 1.541 39.591 38.000 0.082 0.000 1.289 236 I HN 0.517 nan 8.210 nan 0.000 0.441 237 I N 5.347 126.029 120.570 0.187 0.000 2.433 237 I HA 0.551 4.721 4.170 -0.001 0.000 0.292 237 I C -0.044 176.209 176.117 0.227 0.000 1.001 237 I CA -0.576 60.864 61.300 0.235 0.000 1.119 237 I CB 2.042 40.223 38.000 0.302 0.000 1.289 237 I HN 0.590 nan 8.210 nan 0.000 0.438 238 A N 5.435 128.340 122.820 0.142 0.000 2.271 238 A HA 0.887 5.206 4.320 -0.001 0.000 0.317 238 A C -0.483 177.122 177.584 0.036 0.000 1.245 238 A CA -0.390 51.666 52.037 0.032 0.000 0.857 238 A CB 1.053 20.049 19.000 -0.007 0.000 1.175 238 A HN 0.780 nan 8.150 nan 0.000 0.512 239 A N 1.251 124.037 122.820 -0.057 0.000 2.374 239 A HA 0.827 5.146 4.320 -0.001 0.000 0.317 239 A C -0.178 177.325 177.584 -0.135 0.000 1.094 239 A CA -0.073 51.949 52.037 -0.025 0.000 0.765 239 A CB 0.806 19.907 19.000 0.168 0.000 1.268 239 A HN 2.273 nan 8.150 nan 0.000 0.438 240 C N -0.294 118.929 119.300 -0.128 0.000 3.173 240 C HA 0.722 5.181 4.460 -0.001 0.000 0.310 240 C C 0.960 175.817 174.990 -0.222 0.000 1.306 240 C CA -0.279 58.626 59.018 -0.188 0.000 1.426 240 C CB 0.616 28.265 27.740 -0.152 0.000 1.800 240 C HN 0.676 nan 8.230 nan 0.000 0.470 241 V N 0.445 120.152 119.914 -0.345 0.000 2.379 241 V HA 0.031 4.150 4.120 -0.001 0.000 0.243 241 V C 0.895 176.725 176.094 -0.439 0.000 1.035 241 V CA 1.437 63.461 62.300 -0.459 0.000 1.035 241 V CB -0.655 30.737 31.823 -0.718 0.000 0.673 241 V HN 0.860 nan 8.190 nan 0.000 0.457 242 H N 1.776 120.799 119.070 -0.078 0.000 2.690 242 H HA 0.277 4.833 4.556 -0.001 0.000 0.280 242 H C -2.410 172.772 175.328 -0.244 0.000 1.138 242 H CA -2.596 53.389 56.048 -0.105 0.000 1.241 242 H CB 0.489 30.245 29.762 -0.010 0.000 1.394 242 H HN 0.289 nan 8.280 nan 0.000 0.489 243 P HA 0.010 nan 4.420 nan 0.000 0.230 243 P C 1.117 178.231 177.300 -0.310 0.000 1.791 243 P CA -0.072 62.934 63.100 -0.157 0.000 1.020 243 P CB 0.101 31.767 31.700 -0.057 0.000 1.977 244 V N 2.237 121.788 119.914 -0.604 0.000 2.407 244 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 244 V C 1.612 177.520 176.094 -0.310 0.000 1.055 244 V CA 0.838 62.599 62.300 -0.899 0.000 1.049 244 V CB -1.137 30.227 31.823 -0.766 0.000 0.662 244 V HN 0.389 nan 8.190 nan 0.000 0.455 245 L N 0.206 121.305 121.223 -0.206 0.000 3.963 245 L HA -0.223 4.117 4.340 -0.001 0.000 0.522 245 L C 0.044 176.872 176.870 -0.070 0.000 1.097 245 L CA 0.157 54.928 54.840 -0.116 0.000 0.727 245 L CB -1.623 40.383 42.059 -0.088 0.000 1.193 245 L HN 0.275 nan 8.230 nan 0.000 0.757 246 I N 1.352 121.877 120.570 -0.075 0.000 2.634 246 I HA 0.295 4.464 4.170 -0.001 0.000 0.284 246 I C 1.761 177.859 176.117 -0.032 0.000 1.124 246 I CA 1.018 62.292 61.300 -0.043 0.000 1.417 246 I CB 0.891 38.861 38.000 -0.049 0.000 1.396 246 I HN 0.675 nan 8.210 nan 0.000 0.571 247 G N 5.255 114.045 108.800 -0.016 0.000 2.660 247 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.321 247 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.321 247 G C 0.415 175.308 174.900 -0.013 0.000 1.246 247 G CA 0.676 45.769 45.100 -0.011 0.000 1.000 247 G HN 0.892 nan 8.290 nan 0.000 0.550 248 D N 1.530 121.920 120.400 -0.015 0.000 2.395 248 D HA 0.569 5.209 4.640 -0.001 0.000 0.226 248 D C 1.907 178.185 176.300 -0.037 0.000 1.146 248 D CA 1.388 55.380 54.000 -0.014 0.000 0.830 248 D CB -0.303 40.495 40.800 -0.003 0.000 0.958 248 D HN 0.856 nan 8.370 nan 0.000 0.501 249 A N 0.922 123.709 122.820 -0.055 0.000 1.884 249 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 249 A C 2.209 179.707 177.584 -0.145 0.000 1.197 249 A CA 1.248 53.233 52.037 -0.087 0.000 0.637 249 A CB -0.868 18.076 19.000 -0.092 0.000 0.827 249 A HN 0.389 nan 8.150 nan 0.000 0.450 250 L N -0.238 120.885 121.223 -0.168 0.000 2.046 250 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 250 L C 2.679 179.332 176.870 -0.362 0.000 1.077 250 L CA 1.699 56.327 54.840 -0.353 0.000 0.747 250 L CB -0.583 41.345 42.059 -0.218 0.000 0.896 250 L HN 0.652 nan 8.230 nan 0.000 0.432 251 N N 0.513 119.174 118.700 -0.065 0.000 2.166 251 N HA -0.248 4.492 4.740 -0.001 0.000 0.186 251 N C 1.884 177.406 175.510 0.019 0.000 1.019 251 N CA 1.297 54.389 53.050 0.070 0.000 0.856 251 N CB 0.099 38.630 38.487 0.072 0.000 0.993 251 N HN 0.306 nan 8.380 nan 0.000 0.426 252 K N 0.687 121.062 120.400 -0.042 0.000 2.026 252 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 252 K C 2.308 178.879 176.600 -0.048 0.000 1.048 252 K CA 0.982 57.249 56.287 -0.035 0.000 0.929 252 K CB -0.033 32.438 32.500 -0.047 0.000 0.713 252 K HN 0.177 nan 8.250 nan 0.000 0.439 253 L N -0.393 120.750 121.223 -0.133 0.000 2.027 253 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 253 L C 2.342 179.192 176.870 -0.033 0.000 1.074 253 L CA 1.411 56.170 54.840 -0.135 0.000 0.745 253 L CB -0.666 41.239 42.059 -0.257 0.000 0.898 253 L HN 0.284 nan 8.230 nan 0.000 0.433 254 Y N -0.198 120.109 120.300 0.012 0.000 2.165 254 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 254 Y C 2.928 178.835 175.900 0.013 0.000 1.155 254 Y CA 0.915 59.024 58.100 0.014 0.000 1.164 254 Y CB -0.195 38.273 38.460 0.014 0.000 0.978 254 Y HN 0.158 nan 8.280 nan 0.000 0.513 255 S N -0.046 115.753 115.700 0.164 0.000 2.383 255 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 255 S C 2.226 176.866 174.600 0.067 0.000 1.026 255 S CA 0.823 59.079 58.200 0.095 0.000 0.981 255 S CB -0.461 62.778 63.200 0.065 0.000 0.818 255 S HN 0.508 nan 8.310 nan 0.000 0.472 256 A N 0.572 123.424 122.820 0.053 0.000 2.125 256 A HA 0.302 4.621 4.320 -0.001 0.000 0.219 256 A C 1.714 179.327 177.584 0.050 0.000 1.156 256 A CA 1.382 53.441 52.037 0.038 0.000 0.671 256 A CB -0.802 18.210 19.000 0.021 0.000 0.794 256 A HN 1.029 nan 8.150 nan 0.000 0.459 257 G N -1.646 107.200 108.800 0.076 0.000 2.143 257 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.175 257 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.175 257 G C 0.220 175.177 174.900 0.094 0.000 1.004 257 G CA 0.175 45.322 45.100 0.078 0.000 0.671 257 G HN 1.624 nan 8.290 nan 0.000 0.512 258 V N -1.371 118.619 119.914 0.125 0.000 2.811 258 V HA 0.719 4.839 4.120 -0.001 0.000 0.302 258 V C 1.453 177.648 176.094 0.168 0.000 1.063 258 V CA 0.762 63.144 62.300 0.136 0.000 1.088 258 V CB 1.768 33.669 31.823 0.130 0.000 0.982 258 V HN 0.238 nan 8.190 nan 0.000 0.485 259 E N 1.741 122.022 120.200 0.135 0.000 2.158 259 E HA 0.057 4.407 4.350 -0.001 0.000 0.191 259 E C 0.667 177.352 176.600 0.142 0.000 0.982 259 E CA 1.507 57.973 56.400 0.111 0.000 0.823 259 E CB 0.225 29.978 29.700 0.088 0.000 0.766 259 E HN 0.985 nan 8.360 nan 0.000 0.468 260 E N -1.549 118.770 120.200 0.199 0.000 2.389 260 E HA 0.305 4.654 4.350 -0.001 0.000 0.281 260 E C -1.770 174.972 176.600 0.235 0.000 1.072 260 E CA -0.621 55.926 56.400 0.246 0.000 0.845 260 E CB 1.219 31.039 29.700 0.199 0.000 1.239 260 E HN -0.115 nan 8.360 nan 0.000 0.434 261 V N 2.915 122.974 119.914 0.240 0.000 2.540 261 V HA 0.656 4.776 4.120 -0.001 0.000 0.302 261 V C -0.668 175.481 176.094 0.091 0.000 1.035 261 V CA -0.736 61.629 62.300 0.108 0.000 0.873 261 V CB 1.512 33.321 31.823 -0.023 0.000 0.992 261 V HN 0.484 nan 8.190 nan 0.000 0.428 262 V N 3.893 123.834 119.914 0.044 0.000 2.841 262 V HA 1.014 5.133 4.120 -0.001 0.000 0.310 262 V C 0.064 176.109 176.094 -0.082 0.000 1.090 262 V CA 0.476 62.748 62.300 -0.047 0.000 0.930 262 V CB 1.967 33.712 31.823 -0.130 0.000 1.014 262 V HN 1.026 nan 8.190 nan 0.000 0.425 263 G N 3.037 111.769 108.800 -0.114 0.000 3.022 263 G HA2 0.760 4.720 3.960 -0.001 0.000 0.284 263 G HA3 0.760 4.720 3.960 -0.001 0.000 0.284 263 G C -0.345 174.486 174.900 -0.115 0.000 1.375 263 G CA 0.036 45.074 45.100 -0.104 0.000 0.902 263 G HN 1.133 nan 8.290 nan 0.000 0.538 264 T N -2.599 111.904 114.554 -0.086 0.000 2.922 264 T HA 0.460 4.810 4.350 -0.001 0.000 0.281 264 T C 0.094 174.789 174.700 -0.008 0.000 1.005 264 T CA 0.158 62.221 62.100 -0.063 0.000 0.982 264 T CB 1.849 70.676 68.868 -0.068 0.000 1.158 264 T HN 0.464 nan 8.240 nan 0.000 0.566 265 D N -0.316 120.087 120.400 0.005 0.000 2.434 265 D HA 0.062 4.702 4.640 -0.001 0.000 0.232 265 D C 1.526 177.864 176.300 0.063 0.000 1.166 265 D CA 0.043 54.059 54.000 0.027 0.000 0.830 265 D CB -0.614 40.195 40.800 0.014 0.000 0.960 265 D HN 0.685 nan 8.370 nan 0.000 0.497 266 T N -3.581 111.045 114.554 0.120 0.000 3.014 266 T HA -0.005 4.344 4.350 -0.001 0.000 0.263 266 T C 0.304 175.142 174.700 0.229 0.000 1.078 266 T CA 0.226 62.450 62.100 0.208 0.000 1.135 266 T CB -0.391 68.709 68.868 0.387 0.000 0.895 266 T HN 0.266 nan 8.240 nan 0.000 0.480 267 Y N 0.733 121.048 120.300 0.025 0.000 2.332 267 Y HA 0.522 5.072 4.550 -0.001 0.000 0.325 267 Y C -1.022 174.833 175.900 -0.076 0.000 1.054 267 Y CA -1.951 56.096 58.100 -0.089 0.000 1.119 267 Y CB 1.330 39.650 38.460 -0.234 0.000 1.168 267 Y HN 0.072 nan 8.280 nan 0.000 0.439 268 L N 6.547 127.679 121.223 -0.152 0.000 2.534 268 L HA 0.329 4.669 4.340 -0.001 0.000 0.271 268 L C -0.293 176.592 176.870 0.026 0.000 1.178 268 L CA 0.840 55.636 54.840 -0.073 0.000 0.907 268 L CB -0.225 41.751 42.059 -0.139 0.000 1.164 268 L HN 0.692 nan 8.230 nan 0.000 0.482 269 S N 1.896 117.628 115.700 0.055 0.000 2.671 269 S HA 0.450 4.919 4.470 -0.001 0.000 0.277 269 S C 0.378 174.997 174.600 0.033 0.000 1.165 269 S CA -0.750 57.488 58.200 0.063 0.000 0.822 269 S CB 0.956 64.203 63.200 0.078 0.000 1.150 269 S HN 0.616 nan 8.310 nan 0.000 0.479 270 E N -0.042 120.180 120.200 0.036 0.000 2.478 270 E HA 0.012 4.362 4.350 -0.001 0.000 0.198 270 E C 0.990 177.616 176.600 0.043 0.000 1.046 270 E CA 1.047 57.471 56.400 0.040 0.000 0.870 270 E CB -0.100 29.635 29.700 0.057 0.000 0.818 270 E HN 0.591 nan 8.360 nan 0.000 0.527 271 V N -3.061 116.872 119.914 0.031 0.000 3.078 271 V HA 0.241 4.360 4.120 -0.001 0.000 0.344 271 V C 0.333 176.411 176.094 -0.026 0.000 1.409 271 V CA -0.535 61.775 62.300 0.017 0.000 1.146 271 V CB 0.857 32.699 31.823 0.032 0.000 1.126 271 V HN -0.116 nan 8.190 nan 0.000 0.513 272 S N 2.487 118.178 115.700 -0.016 0.000 4.120 272 S HA 0.262 4.731 4.470 -0.001 0.000 0.215 272 S C 1.281 175.849 174.600 -0.054 0.000 1.347 272 S CA -0.185 57.997 58.200 -0.030 0.000 0.889 272 S CB -0.109 63.091 63.200 0.000 0.000 1.585 272 S HN 0.528 nan 8.310 nan 0.000 0.447 273 K N 0.686 121.018 120.400 -0.114 0.000 2.137 273 K HA 0.087 4.406 4.320 -0.001 0.000 0.202 273 K C 0.586 177.095 176.600 -0.152 0.000 1.052 273 K CA 0.578 56.780 56.287 -0.142 0.000 0.961 273 K CB 0.113 32.458 32.500 -0.259 0.000 0.741 273 K HN 0.304 nan 8.250 nan 0.000 0.452 274 V N 1.774 121.571 119.914 -0.196 0.000 2.509 274 V HA 0.113 4.233 4.120 -0.001 0.000 0.284 274 V C 0.330 176.388 176.094 -0.060 0.000 1.047 274 V CA -0.485 61.738 62.300 -0.128 0.000 0.952 274 V CB 1.582 33.313 31.823 -0.155 0.000 0.988 274 V HN 0.091 nan 8.190 nan 0.000 0.469 275 S N 2.409 118.093 115.700 -0.027 0.000 2.578 275 S HA 0.441 4.910 4.470 -0.001 0.000 0.283 275 S C 0.503 175.096 174.600 -0.012 0.000 1.195 275 S CA -0.346 57.847 58.200 -0.012 0.000 1.050 275 S CB 1.648 64.848 63.200 -0.000 0.000 1.012 275 S HN 0.861 nan 8.310 nan 0.000 0.511 276 V N 2.475 122.385 119.914 -0.007 0.000 3.483 276 V HA 0.464 4.584 4.120 -0.001 0.000 0.301 276 V C 1.731 177.818 176.094 -0.012 0.000 1.389 276 V CA 0.496 62.791 62.300 -0.009 0.000 1.101 276 V CB -0.745 31.079 31.823 0.000 0.000 0.971 276 V HN 0.828 nan 8.190 nan 0.000 0.434 277 A N 1.345 124.156 122.820 -0.014 0.000 1.873 277 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 277 A C 2.035 179.599 177.584 -0.032 0.000 1.193 277 A CA 2.557 54.579 52.037 -0.026 0.000 0.629 277 A CB -0.613 18.367 19.000 -0.034 0.000 0.826 277 A HN 0.575 nan 8.150 nan 0.000 0.447 278 E N -0.532 119.650 120.200 -0.029 0.000 2.077 278 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 278 E C 1.968 178.550 176.600 -0.029 0.000 0.989 278 E CA 1.245 57.627 56.400 -0.030 0.000 0.800 278 E CB -0.383 29.303 29.700 -0.023 0.000 0.746 278 E HN 0.358 nan 8.360 nan 0.000 0.452 279 V N 0.719 120.619 119.914 -0.025 0.000 2.407 279 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 279 V C 2.107 178.179 176.094 -0.036 0.000 1.055 279 V CA 1.576 63.860 62.300 -0.026 0.000 1.049 279 V CB -0.409 31.402 31.823 -0.019 0.000 0.662 279 V HN 0.278 nan 8.190 nan 0.000 0.455 280 I N -0.518 120.031 120.570 -0.035 0.000 2.286 280 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 280 I C 2.357 178.444 176.117 -0.050 0.000 1.104 280 I CA 0.968 62.242 61.300 -0.044 0.000 1.397 280 I CB -0.334 37.644 38.000 -0.037 0.000 1.072 280 I HN 0.127 nan 8.210 nan 0.000 0.417 281 V N 0.908 120.795 119.914 -0.045 0.000 2.392 281 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 281 V C 1.842 177.908 176.094 -0.047 0.000 1.059 281 V CA 1.910 64.182 62.300 -0.046 0.000 1.051 281 V CB -0.708 31.087 31.823 -0.046 0.000 0.658 281 V HN 0.432 nan 8.190 nan 0.000 0.455 282 D N -0.123 120.250 120.400 -0.046 0.000 2.312 282 D HA -0.019 4.621 4.640 -0.001 0.000 0.211 282 D C 1.817 178.082 176.300 -0.058 0.000 0.964 282 D CA 0.862 54.834 54.000 -0.047 0.000 0.877 282 D CB 0.071 40.846 40.800 -0.042 0.000 0.924 282 D HN 0.394 nan 8.370 nan 0.000 0.515 283 L N 0.095 121.277 121.223 -0.068 0.000 2.592 283 L HA 0.163 4.503 4.340 -0.001 0.000 0.227 283 L C 1.106 177.928 176.870 -0.080 0.000 1.127 283 L CA -0.005 54.783 54.840 -0.087 0.000 0.884 283 L CB 0.144 42.138 42.059 -0.108 0.000 1.065 283 L HN -0.115 nan 8.230 nan 0.000 0.457 284 L N 0.000 121.184 121.223 -0.064 0.000 2.949 284 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 284 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502