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 2vef_1_B DATA FIRST_RESID 6 DATA SEQUENCE NHAKTVICGI INVTXXXXXX XXXXXXLEQA LQQARKLIAE GASMLDIGGE DATA SEQUENCE SXXXXXXYVE IEEEIQRVVP VIKAIRKESD VLISIDTWKS QVAEAALAAG DATA SEQUENCE ADLVNDITGL MGDEKMPHVV AEARAQVVIM FNPVMARPQH PSSLIFPHFG DATA SEQUENCE XXXXFTEEEL ADFETLPIEE LMEAFFERAL ARAAEAGIAP ENILLDPGIG DATA SEQUENCE FGLTKKENLL LLRDLDKLHQ KGYPIFLGVS RKRFVINILE ENGFEVNPET DATA SEQUENCE ELGFRNRDTA SAHVTSIAAR QGVEVVRVHD VASHRMAVEI ASAIRLA 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.331 175.510 -0.299 0.000 1.280 6 N CA 0.000 52.913 53.050 -0.229 0.000 0.885 6 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 7 H N 0.062 119.132 119.070 0.000 0.000 2.755 7 H HA 0.486 5.042 4.556 -0.000 0.000 0.273 7 H C 0.120 175.453 175.328 0.010 0.000 1.055 7 H CA 0.265 56.315 56.048 0.002 0.000 1.191 7 H CB 0.799 30.559 29.762 -0.004 0.000 1.536 7 H HN 0.535 nan 8.280 nan 0.000 0.529 8 A N 1.694 124.577 122.820 0.104 0.000 2.294 8 A HA 0.441 4.761 4.320 -0.000 0.000 0.330 8 A C 0.342 177.958 177.584 0.054 0.000 1.133 8 A CA -0.822 51.258 52.037 0.071 0.000 0.836 8 A CB 1.248 20.283 19.000 0.057 0.000 1.190 8 A HN 0.301 nan 8.150 nan 0.000 0.492 9 K N 0.779 121.206 120.400 0.045 0.000 2.319 9 K HA 0.221 4.541 4.320 -0.000 0.000 0.265 9 K C -0.512 176.107 176.600 0.032 0.000 1.000 9 K CA 0.037 56.346 56.287 0.037 0.000 0.943 9 K CB -0.065 32.454 32.500 0.031 0.000 0.950 9 K HN 0.443 nan 8.250 nan 0.000 0.485 10 T N 2.119 116.689 114.554 0.027 0.000 2.866 10 T HA 0.006 4.356 4.350 -0.000 0.000 0.293 10 T C 0.157 174.861 174.700 0.006 0.000 1.005 10 T CA -0.357 61.752 62.100 0.014 0.000 1.162 10 T CB 0.278 69.150 68.868 0.006 0.000 0.968 10 T HN 0.369 nan 8.240 nan 0.000 0.530 11 V N 5.396 125.311 119.914 0.001 0.000 2.583 11 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 11 V C 0.538 176.609 176.094 -0.039 0.000 1.051 11 V CA -0.396 61.902 62.300 -0.003 0.000 1.010 11 V CB 0.887 32.720 31.823 0.017 0.000 0.988 11 V HN 0.699 nan 8.190 nan 0.000 0.478 12 I N 4.575 125.125 120.570 -0.034 0.000 2.312 12 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 12 I C -0.014 176.066 176.117 -0.063 0.000 1.008 12 I CA -0.064 61.197 61.300 -0.065 0.000 1.226 12 I CB 1.179 39.159 38.000 -0.033 0.000 1.371 12 I HN 0.577 nan 8.210 nan 0.000 0.468 13 C N 6.658 125.889 119.300 -0.115 0.000 2.246 13 C HA 0.689 5.149 4.460 -0.000 0.000 0.329 13 C C 0.992 175.930 174.990 -0.088 0.000 1.221 13 C CA -0.347 58.628 59.018 -0.072 0.000 1.697 13 C CB -0.939 26.761 27.740 -0.067 0.000 2.312 13 C HN 0.935 nan 8.230 nan 0.000 0.509 14 G N 5.508 114.282 108.800 -0.042 0.000 2.507 14 G HA2 0.550 4.510 3.960 -0.000 0.000 0.271 14 G HA3 0.550 4.510 3.960 -0.000 0.000 0.271 14 G C -0.629 174.248 174.900 -0.038 0.000 1.189 14 G CA -0.487 44.587 45.100 -0.044 0.000 0.859 14 G HN 0.838 nan 8.290 nan 0.000 0.542 15 I N 0.714 121.247 120.570 -0.062 0.000 2.336 15 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 15 I C -0.329 175.789 176.117 0.002 0.000 0.991 15 I CA -0.329 60.937 61.300 -0.056 0.000 1.227 15 I CB 1.691 39.578 38.000 -0.188 0.000 1.366 15 I HN 0.162 nan 8.210 nan 0.000 0.466 16 I N 6.523 127.107 120.570 0.023 0.000 2.439 16 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 16 I C -0.421 175.725 176.117 0.048 0.000 1.023 16 I CA -0.410 60.913 61.300 0.038 0.000 1.100 16 I CB 1.373 39.392 38.000 0.033 0.000 1.238 16 I HN 0.569 nan 8.210 nan 0.000 0.445 17 N N 6.426 125.162 118.700 0.061 0.000 2.425 17 N HA 0.294 5.034 4.740 -0.000 0.000 0.268 17 N C -0.168 175.376 175.510 0.056 0.000 0.991 17 N CA -0.290 52.800 53.050 0.067 0.000 0.931 17 N CB 2.250 40.791 38.487 0.088 0.000 1.130 17 N HN 0.447 nan 8.380 nan 0.000 0.493 18 V N 0.789 120.732 119.914 0.048 0.000 2.887 18 V HA 0.308 4.428 4.120 -0.000 0.000 0.370 18 V C 0.718 176.836 176.094 0.039 0.000 1.322 18 V CA -0.503 61.821 62.300 0.039 0.000 1.267 18 V CB -0.436 31.403 31.823 0.028 0.000 1.344 18 V HN 0.404 nan 8.190 nan 0.000 0.573 33 E N 0.476 120.682 120.200 0.010 0.000 2.160 33 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 33 E C 1.677 178.284 176.600 0.012 0.000 0.991 33 E CA 1.760 58.166 56.400 0.010 0.000 0.810 33 E CB 0.080 29.785 29.700 0.008 0.000 0.742 33 E HN 0.660 nan 8.360 nan 0.000 0.466 34 Q N 0.027 119.835 119.800 0.014 0.000 2.046 34 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 34 Q C 2.078 178.090 176.000 0.021 0.000 0.975 34 Q CA 1.568 57.381 55.803 0.017 0.000 0.836 34 Q CB -0.081 28.668 28.738 0.018 0.000 0.896 34 Q HN 0.228 nan 8.270 nan 0.000 0.428 35 A N 0.621 123.453 122.820 0.021 0.000 1.883 35 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 35 A C 2.050 179.646 177.584 0.021 0.000 1.186 35 A CA 1.338 53.389 52.037 0.023 0.000 0.624 35 A CB -0.858 18.155 19.000 0.021 0.000 0.822 35 A HN 0.458 nan 8.150 nan 0.000 0.444 36 L N -0.776 120.457 121.223 0.017 0.000 2.042 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 36 L C 2.970 179.849 176.870 0.016 0.000 1.076 36 L CA 1.377 56.226 54.840 0.015 0.000 0.749 36 L CB -0.479 41.587 42.059 0.012 0.000 0.893 36 L HN 0.450 nan 8.230 nan 0.000 0.432 37 Q N -0.445 119.364 119.800 0.016 0.000 2.084 37 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 37 Q C 2.142 178.154 176.000 0.020 0.000 0.978 37 Q CA 1.655 57.468 55.803 0.016 0.000 0.844 37 Q CB -0.168 28.579 28.738 0.015 0.000 0.898 37 Q HN 0.584 nan 8.270 nan 0.000 0.426 38 Q N -0.158 119.656 119.800 0.024 0.000 2.079 38 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 38 Q C 1.991 178.008 176.000 0.028 0.000 0.974 38 Q CA 1.225 57.047 55.803 0.030 0.000 0.840 38 Q CB -0.041 28.719 28.738 0.038 0.000 0.898 38 Q HN 0.341 nan 8.270 nan 0.000 0.430 39 A N 1.283 124.118 122.820 0.024 0.000 1.873 39 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 39 A C 2.062 179.657 177.584 0.020 0.000 1.193 39 A CA 1.871 53.921 52.037 0.021 0.000 0.629 39 A CB -0.637 18.374 19.000 0.018 0.000 0.826 39 A HN 0.397 nan 8.150 nan 0.000 0.447 40 R N -0.697 119.814 120.500 0.018 0.000 2.083 40 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 40 R C 2.436 178.747 176.300 0.018 0.000 1.137 40 R CA 1.840 57.950 56.100 0.016 0.000 0.951 40 R CB -0.320 29.989 30.300 0.014 0.000 0.851 40 R HN 0.641 nan 8.270 nan 0.000 0.434 41 K N 1.010 121.423 120.400 0.021 0.000 2.009 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 41 K C 2.072 178.689 176.600 0.027 0.000 1.049 41 K CA 1.401 57.703 56.287 0.024 0.000 0.929 41 K CB -0.141 32.377 32.500 0.029 0.000 0.714 41 K HN 0.065 nan 8.250 nan 0.000 0.440 42 L N 0.765 122.005 121.223 0.028 0.000 2.012 42 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 42 L C 2.469 179.352 176.870 0.022 0.000 1.073 42 L CA 1.334 56.190 54.840 0.027 0.000 0.748 42 L CB -0.495 41.579 42.059 0.025 0.000 0.891 42 L HN 0.250 nan 8.230 nan 0.000 0.431 43 I N 0.019 120.601 120.570 0.019 0.000 2.179 43 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 43 I C 2.835 178.962 176.117 0.017 0.000 1.088 43 I CA 1.232 62.543 61.300 0.017 0.000 1.357 43 I CB -0.516 37.494 38.000 0.016 0.000 1.051 43 I HN 0.226 nan 8.210 nan 0.000 0.409 44 A N 0.234 123.064 122.820 0.017 0.000 1.978 44 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 44 A C 2.120 179.715 177.584 0.018 0.000 1.170 44 A CA 1.785 53.832 52.037 0.017 0.000 0.636 44 A CB -0.547 18.463 19.000 0.016 0.000 0.810 44 A HN 0.510 nan 8.150 nan 0.000 0.448 45 E N -2.189 118.024 120.200 0.022 0.000 2.478 45 E HA 0.260 4.610 4.350 -0.000 0.000 0.194 45 E C 0.981 177.595 176.600 0.023 0.000 1.045 45 E CA 0.337 56.751 56.400 0.024 0.000 0.868 45 E CB 0.103 29.822 29.700 0.032 0.000 0.885 45 E HN 0.738 nan 8.360 nan 0.000 0.505 46 G N 0.948 109.760 108.800 0.020 0.000 2.173 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.142 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.142 46 G C 0.163 175.072 174.900 0.016 0.000 1.019 46 G CA -0.244 44.867 45.100 0.018 0.000 0.699 46 G HN 0.338 nan 8.290 nan 0.000 0.495 47 A N 0.402 123.231 122.820 0.014 0.000 2.450 47 A HA 0.697 5.017 4.320 -0.000 0.000 0.255 47 A C 1.285 178.876 177.584 0.012 0.000 1.096 47 A CA 1.053 53.095 52.037 0.008 0.000 0.778 47 A CB 0.571 19.575 19.000 0.007 0.000 1.031 47 A HN 0.835 nan 8.150 nan 0.000 0.494 48 S N 1.355 117.062 115.700 0.011 0.000 2.556 48 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 48 S C 0.299 174.914 174.600 0.024 0.000 0.970 48 S CA 0.175 58.385 58.200 0.018 0.000 0.912 48 S CB -0.252 62.959 63.200 0.019 0.000 0.790 48 S HN 0.792 nan 8.310 nan 0.000 0.504 49 M N 1.130 120.745 119.600 0.025 0.000 2.465 49 M HA 0.456 4.936 4.480 -0.000 0.000 0.284 49 M C -2.475 173.846 176.300 0.035 0.000 1.212 49 M CA -0.615 54.710 55.300 0.040 0.000 0.910 49 M CB 1.586 34.227 32.600 0.070 0.000 1.725 49 M HN -0.017 nan 8.290 nan 0.000 0.477 50 L N 2.435 123.683 121.223 0.041 0.000 2.385 50 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 50 L C -1.415 175.485 176.870 0.050 0.000 0.990 50 L CA -0.736 54.125 54.840 0.035 0.000 0.821 50 L CB 2.066 44.141 42.059 0.026 0.000 1.279 50 L HN 0.636 nan 8.230 nan 0.000 0.412 51 D N 3.721 124.154 120.400 0.056 0.000 2.392 51 D HA 0.458 5.098 4.640 -0.000 0.000 0.228 51 D C -0.727 175.602 176.300 0.049 0.000 1.074 51 D CA -0.134 53.909 54.000 0.071 0.000 0.838 51 D CB 0.965 41.840 40.800 0.126 0.000 1.067 51 D HN 0.268 nan 8.370 nan 0.000 0.511 52 I N 3.329 123.922 120.570 0.038 0.000 2.321 52 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 52 I C 0.789 176.926 176.117 0.034 0.000 0.998 52 I CA -0.572 60.747 61.300 0.032 0.000 1.227 52 I CB 1.849 39.861 38.000 0.020 0.000 1.368 52 I HN 0.409 nan 8.210 nan 0.000 0.466 53 G N 3.035 111.863 108.800 0.046 0.000 2.566 53 G HA2 0.542 4.502 3.960 -0.000 0.000 0.311 53 G HA3 0.542 4.502 3.960 -0.000 0.000 0.311 53 G C 0.125 175.054 174.900 0.049 0.000 1.322 53 G CA -0.531 44.602 45.100 0.054 0.000 0.969 53 G HN 0.748 nan 8.290 nan 0.000 0.490 54 G N 0.595 109.417 108.800 0.035 0.000 3.839 54 G HA2 0.246 4.206 3.960 -0.000 0.000 0.286 54 G HA3 0.246 4.206 3.960 -0.000 0.000 0.286 54 G C 0.200 175.119 174.900 0.031 0.000 1.005 54 G CA -0.251 44.867 45.100 0.029 0.000 0.824 54 G HN 0.570 nan 8.290 nan 0.000 0.489 55 E N 1.050 121.283 120.200 0.054 0.000 2.360 55 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 55 E C 0.118 176.769 176.600 0.084 0.000 1.022 55 E CA -0.123 56.317 56.400 0.067 0.000 0.887 55 E CB 0.858 30.637 29.700 0.130 0.000 0.990 55 E HN 0.150 nan 8.360 nan 0.000 0.426 64 V N 1.874 121.593 119.914 -0.324 0.000 4.075 64 V HA -0.388 3.732 4.120 -0.000 0.000 0.218 64 V C 1.034 177.060 176.094 -0.113 0.000 0.527 64 V CA 2.114 64.248 62.300 -0.276 0.000 0.911 64 V CB -1.802 29.780 31.823 -0.401 0.000 0.963 64 V HN 0.927 nan 8.190 nan 0.000 1.147 65 E N 0.336 120.506 120.200 -0.050 0.000 2.097 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 65 E C 1.960 178.531 176.600 -0.047 0.000 1.000 65 E CA 2.100 58.487 56.400 -0.022 0.000 0.804 65 E CB -0.130 29.573 29.700 0.006 0.000 0.740 65 E HN 0.834 nan 8.360 nan 0.000 0.454 66 I N 1.052 121.582 120.570 -0.068 0.000 2.315 66 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 66 I C 2.152 178.219 176.117 -0.082 0.000 1.117 66 I CA 1.055 62.301 61.300 -0.090 0.000 1.404 66 I CB -0.199 37.740 38.000 -0.101 0.000 1.071 66 I HN 0.114 nan 8.210 nan 0.000 0.419 67 E N 0.707 120.858 120.200 -0.081 0.000 2.110 67 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 67 E C 1.926 178.492 176.600 -0.057 0.000 0.988 67 E CA 1.217 57.573 56.400 -0.074 0.000 0.804 67 E CB -0.132 29.516 29.700 -0.088 0.000 0.745 67 E HN 0.547 nan 8.360 nan 0.000 0.458 68 E N 0.667 120.837 120.200 -0.051 0.000 2.208 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 68 E C 1.961 178.544 176.600 -0.028 0.000 0.988 68 E CA 0.563 56.944 56.400 -0.031 0.000 0.828 68 E CB 0.090 29.779 29.700 -0.018 0.000 0.763 68 E HN 0.255 nan 8.360 nan 0.000 0.478 69 E N 0.849 121.025 120.200 -0.040 0.000 2.046 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 69 E C 2.009 178.583 176.600 -0.043 0.000 0.982 69 E CA 0.710 57.085 56.400 -0.042 0.000 0.800 69 E CB 0.038 29.698 29.700 -0.068 0.000 0.756 69 E HN 0.195 nan 8.360 nan 0.000 0.449 70 I N 1.006 121.544 120.570 -0.053 0.000 2.151 70 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 70 I C 2.429 178.526 176.117 -0.033 0.000 1.080 70 I CA 1.497 62.768 61.300 -0.047 0.000 1.339 70 I CB -0.270 37.699 38.000 -0.053 0.000 1.039 70 I HN 0.209 nan 8.210 nan 0.000 0.409 71 Q N -0.108 119.674 119.800 -0.030 0.000 2.437 71 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 71 Q C 2.187 178.179 176.000 -0.013 0.000 0.972 71 Q CA 0.823 56.614 55.803 -0.021 0.000 0.903 71 Q CB 0.030 28.756 28.738 -0.020 0.000 0.967 71 Q HN 0.459 nan 8.270 nan 0.000 0.486 72 R N -0.490 120.002 120.500 -0.013 0.000 2.105 72 R HA -0.028 4.312 4.340 -0.000 0.000 0.214 72 R C 2.338 178.635 176.300 -0.004 0.000 1.091 72 R CA 1.210 57.307 56.100 -0.004 0.000 1.007 72 R CB 0.129 30.430 30.300 0.000 0.000 0.912 72 R HN 0.227 nan 8.270 nan 0.000 0.450 73 V N -2.328 117.579 119.914 -0.010 0.000 2.725 73 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 73 V C 2.034 178.122 176.094 -0.009 0.000 1.058 73 V CA 0.828 63.123 62.300 -0.008 0.000 1.080 73 V CB -0.293 31.521 31.823 -0.015 0.000 0.713 73 V HN -0.059 nan 8.190 nan 0.000 0.465 74 V N 1.114 121.020 119.914 -0.014 0.000 2.307 74 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 74 V C 0.417 176.505 176.094 -0.009 0.000 1.045 74 V CA 2.812 65.104 62.300 -0.014 0.000 1.024 74 V CB -1.464 30.348 31.823 -0.019 0.000 0.651 74 V HN 0.494 nan 8.190 nan 0.000 0.449 75 P HA -0.097 nan 4.420 nan 0.000 0.217 75 P C 1.860 179.160 177.300 0.000 0.000 1.150 75 P CA 1.200 64.298 63.100 -0.003 0.000 0.832 75 P CB -0.038 31.661 31.700 -0.002 0.000 0.787 76 V N -0.442 119.473 119.914 0.002 0.000 2.307 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 76 V C 2.350 178.446 176.094 0.004 0.000 1.045 76 V CA 1.568 63.871 62.300 0.005 0.000 1.024 76 V CB -1.039 30.789 31.823 0.009 0.000 0.651 76 V HN 0.043 nan 8.190 nan 0.000 0.449 77 I N -0.342 120.229 120.570 0.001 0.000 2.127 77 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 77 I C 2.614 178.731 176.117 -0.000 0.000 1.075 77 I CA 1.781 63.081 61.300 0.000 0.000 1.334 77 I CB -0.439 37.558 38.000 -0.005 0.000 1.040 77 I HN 0.254 nan 8.210 nan 0.000 0.405 78 K N 0.694 121.092 120.400 -0.002 0.000 2.063 78 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 78 K C 2.213 178.813 176.600 0.000 0.000 1.048 78 K CA 1.603 57.889 56.287 -0.002 0.000 0.928 78 K CB -0.257 32.240 32.500 -0.004 0.000 0.713 78 K HN 0.341 nan 8.250 nan 0.000 0.442 79 A N 1.158 123.979 122.820 0.002 0.000 1.930 79 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 79 A C 2.048 179.635 177.584 0.005 0.000 1.175 79 A CA 1.090 53.129 52.037 0.003 0.000 0.627 79 A CB -0.445 18.558 19.000 0.005 0.000 0.815 79 A HN 0.170 nan 8.150 nan 0.000 0.443 80 I N -1.110 119.464 120.570 0.006 0.000 2.315 80 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 80 I C 2.596 178.716 176.117 0.006 0.000 1.117 80 I CA 1.405 62.709 61.300 0.008 0.000 1.404 80 I CB -0.164 37.842 38.000 0.009 0.000 1.071 80 I HN 0.230 nan 8.210 nan 0.000 0.419 81 R N 1.554 122.056 120.500 0.004 0.000 2.148 81 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 81 R C 1.931 178.233 176.300 0.003 0.000 1.088 81 R CA 1.359 57.461 56.100 0.003 0.000 0.985 81 R CB -0.218 30.083 30.300 0.001 0.000 0.880 81 R HN 0.046 nan 8.270 nan 0.000 0.451 82 K N 0.196 120.598 120.400 0.003 0.000 2.147 82 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 82 K C 1.489 178.091 176.600 0.004 0.000 1.049 82 K CA 1.629 57.918 56.287 0.003 0.000 0.936 82 K CB 0.102 32.603 32.500 0.002 0.000 0.722 82 K HN 0.307 nan 8.250 nan 0.000 0.446 83 E N -1.208 118.995 120.200 0.005 0.000 2.431 83 E HA 0.101 4.451 4.350 -0.000 0.000 0.200 83 E C -0.407 176.197 176.600 0.006 0.000 0.995 83 E CA -0.100 56.304 56.400 0.006 0.000 0.915 83 E CB 0.828 30.532 29.700 0.007 0.000 0.930 83 E HN 0.012 nan 8.360 nan 0.000 0.496 84 S N -0.451 115.253 115.700 0.007 0.000 2.543 84 S HA 0.122 4.592 4.470 -0.000 0.000 0.274 84 S C -1.264 173.341 174.600 0.007 0.000 1.149 84 S CA -0.764 57.441 58.200 0.008 0.000 0.866 84 S CB 1.275 64.481 63.200 0.009 0.000 1.111 84 S HN -0.068 nan 8.310 nan 0.000 0.457 85 D N 1.910 122.315 120.400 0.008 0.000 2.325 85 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 85 D C 0.858 177.164 176.300 0.010 0.000 1.096 85 D CA 0.171 54.176 54.000 0.008 0.000 0.844 85 D CB 0.496 41.300 40.800 0.007 0.000 0.925 85 D HN 0.344 nan 8.370 nan 0.000 0.513 86 V N 1.423 121.344 119.914 0.012 0.000 2.843 86 V HA -0.140 3.980 4.120 -0.000 0.000 0.305 86 V C 0.452 176.556 176.094 0.017 0.000 1.120 86 V CA -0.048 62.261 62.300 0.015 0.000 1.254 86 V CB 0.336 32.169 31.823 0.016 0.000 0.901 86 V HN 0.072 nan 8.190 nan 0.000 0.503 87 L N 7.205 128.441 121.223 0.021 0.000 2.499 87 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 87 L C 0.049 176.935 176.870 0.026 0.000 1.195 87 L CA 0.522 55.376 54.840 0.024 0.000 0.882 87 L CB 0.289 42.368 42.059 0.033 0.000 1.133 87 L HN 0.529 nan 8.230 nan 0.000 0.483 88 I N 2.599 123.180 120.570 0.019 0.000 2.436 88 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 88 I C -0.047 176.077 176.117 0.013 0.000 1.010 88 I CA -0.084 61.226 61.300 0.018 0.000 1.098 88 I CB 2.008 40.014 38.000 0.010 0.000 1.266 88 I HN 0.510 nan 8.210 nan 0.000 0.434 89 S N 6.458 122.171 115.700 0.021 0.000 2.489 89 S HA 0.543 5.013 4.470 -0.000 0.000 0.291 89 S C -0.692 173.908 174.600 -0.001 0.000 1.151 89 S CA -0.549 57.654 58.200 0.004 0.000 1.082 89 S CB 1.023 64.236 63.200 0.022 0.000 1.019 89 S HN 0.433 nan 8.310 nan 0.000 0.492 90 I N 4.274 124.832 120.570 -0.021 0.000 2.304 90 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 90 I C -0.412 175.692 176.117 -0.021 0.000 1.018 90 I CA -0.473 60.816 61.300 -0.019 0.000 1.260 90 I CB 1.053 39.035 38.000 -0.031 0.000 1.390 90 I HN 0.586 nan 8.210 nan 0.000 0.475 91 D N 6.035 126.438 120.400 0.004 0.000 2.483 91 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 91 D C -0.681 175.637 176.300 0.030 0.000 1.173 91 D CA 0.330 54.346 54.000 0.027 0.000 0.964 91 D CB 0.095 40.935 40.800 0.066 0.000 1.046 91 D HN 0.595 nan 8.370 nan 0.000 0.517 92 T N 3.062 117.623 114.554 0.011 0.000 2.853 92 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 92 T C -0.032 174.689 174.700 0.036 0.000 1.307 92 T CA -0.789 61.289 62.100 -0.037 0.000 1.019 92 T CB 0.557 69.337 68.868 -0.148 0.000 1.264 92 T HN 0.390 nan 8.240 nan 0.000 0.497 93 W N 2.349 123.662 121.300 0.021 0.000 3.127 93 W HA 0.415 5.075 4.660 -0.000 0.000 0.344 93 W C -0.311 176.220 176.519 0.020 0.000 1.151 93 W CA -0.611 56.743 57.345 0.015 0.000 1.765 93 W CB -0.205 29.278 29.460 0.038 0.000 1.085 93 W HN 0.390 nan 8.180 nan 0.000 0.596 94 K N 2.321 122.470 120.400 -0.418 0.000 2.264 94 K HA 0.137 4.456 4.320 -0.000 0.000 0.277 94 K C 1.426 177.923 176.600 -0.171 0.000 1.067 94 K CA 0.318 56.367 56.287 -0.397 0.000 0.900 94 K CB 1.815 33.944 32.500 -0.619 0.000 1.124 94 K HN -0.071 nan 8.250 nan 0.000 0.469 95 S N 2.769 118.427 115.700 -0.070 0.000 2.392 95 S HA -0.305 4.165 4.470 -0.000 0.000 0.232 95 S C 1.559 176.124 174.600 -0.058 0.000 1.041 95 S CA 1.343 59.520 58.200 -0.038 0.000 1.026 95 S CB -0.181 63.022 63.200 0.004 0.000 0.845 95 S HN 0.580 nan 8.310 nan 0.000 0.465 96 Q N 0.879 120.632 119.800 -0.078 0.000 2.123 96 Q HA 0.144 4.484 4.340 -0.000 0.000 0.199 96 Q C 2.383 178.332 176.000 -0.084 0.000 0.966 96 Q CA 1.273 57.033 55.803 -0.072 0.000 0.845 96 Q CB -0.574 28.120 28.738 -0.073 0.000 0.907 96 Q HN 0.532 nan 8.270 nan 0.000 0.439 97 V N 0.593 120.437 119.914 -0.117 0.000 2.323 97 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 97 V C 2.179 178.221 176.094 -0.085 0.000 1.041 97 V CA 1.562 63.795 62.300 -0.111 0.000 1.025 97 V CB -1.133 30.597 31.823 -0.154 0.000 0.656 97 V HN 0.405 nan 8.190 nan 0.000 0.451 98 A N 0.001 122.769 122.820 -0.086 0.000 1.883 98 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 98 A C 2.263 179.813 177.584 -0.056 0.000 1.186 98 A CA 2.319 54.317 52.037 -0.065 0.000 0.624 98 A CB -0.622 18.343 19.000 -0.058 0.000 0.822 98 A HN 0.638 nan 8.150 nan 0.000 0.444 99 E N -0.303 119.864 120.200 -0.056 0.000 2.070 99 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 99 E C 2.130 178.703 176.600 -0.045 0.000 1.004 99 E CA 1.387 57.757 56.400 -0.050 0.000 0.805 99 E CB -0.298 29.376 29.700 -0.044 0.000 0.744 99 E HN 0.550 nan 8.360 nan 0.000 0.451 100 A N 0.886 123.678 122.820 -0.046 0.000 1.898 100 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 100 A C 2.374 179.936 177.584 -0.036 0.000 1.181 100 A CA 1.733 53.746 52.037 -0.040 0.000 0.620 100 A CB -0.750 18.225 19.000 -0.043 0.000 0.819 100 A HN 0.425 nan 8.150 nan 0.000 0.442 101 A N -0.182 122.614 122.820 -0.040 0.000 1.898 101 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 101 A C 2.167 179.733 177.584 -0.030 0.000 1.181 101 A CA 1.425 53.442 52.037 -0.033 0.000 0.620 101 A CB -0.617 18.362 19.000 -0.036 0.000 0.819 101 A HN 0.459 nan 8.150 nan 0.000 0.442 102 L N -0.630 120.572 121.223 -0.035 0.000 2.017 102 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 102 L C 3.107 179.960 176.870 -0.029 0.000 1.073 102 L CA 1.170 55.990 54.840 -0.033 0.000 0.745 102 L CB -0.649 41.385 42.059 -0.041 0.000 0.894 102 L HN 0.422 nan 8.230 nan 0.000 0.432 103 A N 0.106 122.907 122.820 -0.031 0.000 1.948 103 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 103 A C 2.380 179.952 177.584 -0.021 0.000 1.177 103 A CA 1.898 53.919 52.037 -0.026 0.000 0.636 103 A CB -0.702 18.282 19.000 -0.027 0.000 0.815 103 A HN 0.432 nan 8.150 nan 0.000 0.449 104 A N -2.408 120.400 122.820 -0.021 0.000 2.206 104 A HA 0.410 4.730 4.320 -0.000 0.000 0.211 104 A C 1.686 179.262 177.584 -0.013 0.000 1.158 104 A CA 1.397 53.425 52.037 -0.016 0.000 0.761 104 A CB -0.583 18.407 19.000 -0.016 0.000 0.801 104 A HN 1.799 nan 8.150 nan 0.000 0.473 105 G N -2.613 106.178 108.800 -0.014 0.000 2.273 105 G HA2 0.232 4.191 3.960 -0.000 0.000 0.162 105 G HA3 0.232 4.191 3.960 -0.000 0.000 0.162 105 G C 0.392 175.286 174.900 -0.010 0.000 1.006 105 G CA -0.016 45.078 45.100 -0.010 0.000 0.704 105 G HN 1.346 nan 8.290 nan 0.000 0.487 106 A N 0.367 123.179 122.820 -0.013 0.000 2.483 106 A HA 0.545 4.865 4.320 -0.000 0.000 0.238 106 A C 0.998 178.572 177.584 -0.016 0.000 1.070 106 A CA 1.018 53.047 52.037 -0.014 0.000 0.770 106 A CB 0.322 19.310 19.000 -0.019 0.000 1.008 106 A HN 0.179 nan 8.150 nan 0.000 0.497 107 D N -0.317 120.075 120.400 -0.013 0.000 2.422 107 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 107 D C 0.377 176.665 176.300 -0.021 0.000 1.047 107 D CA 0.894 54.887 54.000 -0.012 0.000 0.885 107 D CB 0.216 41.015 40.800 -0.001 0.000 1.035 107 D HN 0.615 nan 8.370 nan 0.000 0.502 108 L N -2.183 119.023 121.223 -0.029 0.000 2.479 108 L HA 0.647 4.987 4.340 -0.000 0.000 0.255 108 L C -1.059 175.771 176.870 -0.066 0.000 1.026 108 L CA -1.137 53.672 54.840 -0.050 0.000 0.842 108 L CB 2.318 44.342 42.059 -0.060 0.000 1.444 108 L HN -0.434 nan 8.230 nan 0.000 0.409 109 V N 1.513 121.376 119.914 -0.085 0.000 2.398 109 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 109 V C -0.405 175.600 176.094 -0.149 0.000 1.026 109 V CA -0.278 61.968 62.300 -0.090 0.000 0.868 109 V CB 1.242 33.025 31.823 -0.066 0.000 0.982 109 V HN 0.787 nan 8.190 nan 0.000 0.443 110 N N 3.411 122.019 118.700 -0.152 0.000 2.558 110 N HA 0.156 4.896 4.740 -0.000 0.000 0.233 110 N C -0.902 174.544 175.510 -0.106 0.000 1.038 110 N CA -0.289 52.630 53.050 -0.220 0.000 0.934 110 N CB 0.776 39.121 38.487 -0.236 0.000 1.175 110 N HN 0.658 nan 8.380 nan 0.000 0.512 111 D N 4.058 124.398 120.400 -0.100 0.000 2.443 111 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 111 D C 1.230 177.498 176.300 -0.053 0.000 1.097 111 D CA -0.381 53.612 54.000 -0.010 0.000 0.865 111 D CB 0.407 41.218 40.800 0.018 0.000 1.034 111 D HN 0.572 nan 8.370 nan 0.000 0.511 112 I N 2.857 123.387 120.570 -0.066 0.000 2.700 112 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 112 I C 1.407 177.294 176.117 -0.383 0.000 1.219 112 I CA 1.252 62.372 61.300 -0.300 0.000 1.463 112 I CB 0.246 38.050 38.000 -0.327 0.000 1.092 112 I HN 0.406 nan 8.210 nan 0.000 0.452 113 T N -3.000 111.455 114.554 -0.165 0.000 3.069 113 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 113 T C 1.309 176.087 174.700 0.131 0.000 1.053 113 T CA 0.337 62.379 62.100 -0.097 0.000 0.964 113 T CB 0.208 69.020 68.868 -0.093 0.000 1.005 113 T HN 0.464 nan 8.240 nan 0.000 0.532 114 G N 2.145 111.015 108.800 0.115 0.000 2.338 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.296 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.296 114 G C 0.609 175.586 174.900 0.130 0.000 1.040 114 G CA 0.215 45.451 45.100 0.226 0.000 1.004 114 G HN 1.000 nan 8.290 nan 0.000 0.509 115 L N -3.641 117.618 121.223 0.059 0.000 5.081 115 L HA -0.269 4.071 4.340 -0.000 0.000 0.423 115 L C 2.098 178.941 176.870 -0.046 0.000 1.019 115 L CA 1.645 56.491 54.840 0.011 0.000 1.223 115 L CB -1.465 40.590 42.059 -0.008 0.000 1.940 115 L HN 0.465 nan 8.230 nan 0.000 0.675 116 M N -0.942 118.608 119.600 -0.083 0.000 2.510 116 M HA 0.180 4.660 4.480 -0.000 0.000 0.256 116 M C 2.144 178.361 176.300 -0.138 0.000 1.132 116 M CA 1.524 56.695 55.300 -0.214 0.000 1.105 116 M CB -0.800 31.565 32.600 -0.391 0.000 1.375 116 M HN 0.305 nan 8.290 nan 0.000 0.477 117 G N -0.051 108.739 108.800 -0.017 0.000 2.403 117 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 117 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 117 G C 0.133 175.142 174.900 0.182 0.000 1.154 117 G CA 0.446 45.574 45.100 0.046 0.000 0.784 117 G HN 0.392 nan 8.290 nan 0.000 0.538 118 D N -0.999 119.502 120.400 0.167 0.000 2.686 118 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 118 D C 0.815 177.150 176.300 0.059 0.000 1.260 118 D CA -0.489 53.595 54.000 0.140 0.000 0.910 118 D CB 1.602 42.507 40.800 0.174 0.000 1.323 118 D HN 0.137 nan 8.370 nan 0.000 0.561 119 E N 1.663 121.881 120.200 0.030 0.000 2.265 119 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 119 E C 0.883 177.495 176.600 0.020 0.000 0.996 119 E CA 0.864 57.266 56.400 0.003 0.000 0.832 119 E CB 0.432 30.127 29.700 -0.009 0.000 0.756 119 E HN 0.398 nan 8.360 nan 0.000 0.491 120 K N -0.080 120.343 120.400 0.038 0.000 2.418 120 K HA 0.013 4.333 4.320 -0.000 0.000 0.195 120 K C 1.846 178.489 176.600 0.072 0.000 1.035 120 K CA 0.171 56.492 56.287 0.058 0.000 1.003 120 K CB 0.059 32.590 32.500 0.053 0.000 0.793 120 K HN 0.019 nan 8.250 nan 0.000 0.494 121 M N 1.991 121.623 119.600 0.053 0.000 2.117 121 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 121 M C -1.370 174.950 176.300 0.033 0.000 1.065 121 M CA 1.420 56.742 55.300 0.038 0.000 1.114 121 M CB -0.614 32.012 32.600 0.044 0.000 1.361 121 M HN -0.133 nan 8.290 nan 0.000 0.408 122 P HA -0.167 nan 4.420 nan 0.000 0.216 122 P C 1.173 178.510 177.300 0.063 0.000 1.150 122 P CA 1.488 64.610 63.100 0.036 0.000 0.837 122 P CB -0.259 31.459 31.700 0.031 0.000 0.786 123 H N -0.583 118.480 119.070 -0.012 0.000 2.363 123 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 123 H C 1.702 177.023 175.328 -0.013 0.000 1.074 123 H CA 1.213 57.255 56.048 -0.011 0.000 1.354 123 H CB -0.853 28.903 29.762 -0.010 0.000 1.397 123 H HN -0.218 nan 8.280 nan 0.000 0.516 124 V N -0.166 119.696 119.914 -0.087 0.000 2.287 124 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 124 V C 2.614 178.631 176.094 -0.128 0.000 1.053 124 V CA 1.732 63.950 62.300 -0.137 0.000 1.027 124 V CB -0.722 31.071 31.823 -0.050 0.000 0.646 124 V HN 0.332 nan 8.190 nan 0.000 0.447 125 V N 0.172 120.041 119.914 -0.076 0.000 2.343 125 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 125 V C 2.690 178.740 176.094 -0.074 0.000 1.051 125 V CA 2.031 64.293 62.300 -0.064 0.000 1.036 125 V CB -1.170 30.627 31.823 -0.042 0.000 0.654 125 V HN 0.572 nan 8.190 nan 0.000 0.451 126 A N -0.507 122.266 122.820 -0.077 0.000 1.902 126 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 126 A C 2.279 179.801 177.584 -0.104 0.000 1.181 126 A CA 2.096 54.094 52.037 -0.064 0.000 0.623 126 A CB -0.516 18.472 19.000 -0.020 0.000 0.818 126 A HN 0.617 nan 8.150 nan 0.000 0.443 127 E N -0.424 119.653 120.200 -0.204 0.000 2.106 127 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 127 E C 1.928 178.456 176.600 -0.120 0.000 0.984 127 E CA 0.858 57.133 56.400 -0.208 0.000 0.806 127 E CB -0.196 29.287 29.700 -0.363 0.000 0.750 127 E HN 0.554 nan 8.360 nan 0.000 0.458 128 A N 0.455 123.212 122.820 -0.106 0.000 2.167 128 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 128 A C 0.763 178.317 177.584 -0.050 0.000 1.151 128 A CA 0.619 52.614 52.037 -0.069 0.000 0.735 128 A CB -0.251 18.710 19.000 -0.064 0.000 0.802 128 A HN 0.315 nan 8.150 nan 0.000 0.467 129 R N -2.309 118.162 120.500 -0.048 0.000 3.525 129 R HA -0.197 4.143 4.340 -0.000 0.000 0.276 129 R C 0.329 176.613 176.300 -0.027 0.000 1.116 129 R CA 0.319 56.400 56.100 -0.031 0.000 0.745 129 R CB -2.534 27.752 30.300 -0.023 0.000 1.185 129 R HN 0.701 nan 8.270 nan 0.000 0.454 130 A N 0.505 123.305 122.820 -0.034 0.000 2.252 130 A HA 0.488 4.808 4.320 -0.000 0.000 0.305 130 A C 0.352 177.918 177.584 -0.030 0.000 1.097 130 A CA -0.451 51.567 52.037 -0.032 0.000 0.849 130 A CB 0.635 19.611 19.000 -0.041 0.000 1.142 130 A HN 0.287 nan 8.150 nan 0.000 0.499 131 Q N -1.010 118.772 119.800 -0.030 0.000 2.256 131 Q HA 0.552 4.892 4.340 -0.000 0.000 0.232 131 Q C -1.025 174.938 176.000 -0.062 0.000 0.965 131 Q CA -0.409 55.373 55.803 -0.035 0.000 0.908 131 Q CB 1.803 30.526 28.738 -0.025 0.000 1.209 131 Q HN 0.555 nan 8.270 nan 0.000 0.489 132 V N 1.350 121.217 119.914 -0.078 0.000 2.777 132 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 132 V C -1.284 174.717 176.094 -0.156 0.000 1.112 132 V CA -0.710 61.525 62.300 -0.109 0.000 0.917 132 V CB 2.147 33.923 31.823 -0.078 0.000 1.018 132 V HN 0.528 nan 8.190 nan 0.000 0.426 133 V N 8.168 127.934 119.914 -0.245 0.000 2.408 133 V HA 0.397 4.517 4.120 -0.000 0.000 0.267 133 V C 0.357 176.343 176.094 -0.179 0.000 1.047 133 V CA -0.090 62.021 62.300 -0.314 0.000 0.937 133 V CB 1.069 32.478 31.823 -0.689 0.000 0.999 133 V HN 0.680 nan 8.190 nan 0.000 0.472 134 I N 6.170 126.672 120.570 -0.112 0.000 2.281 134 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 134 I C 0.273 176.472 176.117 0.137 0.000 1.085 134 I CA 0.237 61.547 61.300 0.017 0.000 1.257 134 I CB 0.595 38.606 38.000 0.017 0.000 1.430 134 I HN 0.563 nan 8.210 nan 0.000 0.489 135 M N 6.432 126.080 119.600 0.080 0.000 2.216 135 M HA 0.301 4.781 4.480 -0.000 0.000 0.356 135 M C -0.535 175.757 176.300 -0.012 0.000 1.205 135 M CA -0.701 54.616 55.300 0.029 0.000 1.122 135 M CB 1.155 33.630 32.600 -0.207 0.000 1.571 135 M HN 0.424 nan 8.290 nan 0.000 0.464 136 F N 5.890 125.641 119.950 -0.331 0.000 2.504 136 F HA 0.201 4.728 4.527 -0.000 0.000 0.369 136 F C -0.360 174.831 175.800 -1.014 0.000 1.082 136 F CA -0.127 57.223 58.000 -1.084 0.000 1.216 136 F CB 0.173 38.545 39.000 -1.046 0.000 1.108 136 F HN 0.531 nan 8.300 nan 0.000 0.554 137 N N 8.465 126.133 118.700 -1.720 0.000 2.626 137 N HA 0.337 5.077 4.740 -0.000 0.000 0.242 137 N C -2.342 172.433 175.510 -1.224 0.000 1.005 137 N CA -2.180 50.145 53.050 -1.209 0.000 0.905 137 N CB 1.631 39.679 38.487 -0.733 0.000 1.128 137 N HN 0.263 nan 8.380 nan 0.000 0.512 138 P HA -0.059 nan 4.420 nan 0.000 0.221 138 P C 1.423 178.423 177.300 -0.501 0.000 1.150 138 P CA 0.507 63.030 63.100 -0.962 0.000 0.800 138 P CB 0.597 31.774 31.700 -0.872 0.000 0.787 139 V N -0.840 118.807 119.914 -0.445 0.000 2.407 139 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 139 V C 2.368 178.426 176.094 -0.060 0.000 1.055 139 V CA 1.864 64.051 62.300 -0.189 0.000 1.049 139 V CB -1.145 30.642 31.823 -0.060 0.000 0.662 139 V HN 0.126 nan 8.190 nan 0.000 0.455 140 M N -0.219 119.330 119.600 -0.085 0.000 2.200 140 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 140 M C 2.276 178.700 176.300 0.207 0.000 1.066 140 M CA 1.830 57.183 55.300 0.088 0.000 1.127 140 M CB -0.410 32.289 32.600 0.165 0.000 1.379 140 M HN 0.389 nan 8.290 nan 0.000 0.420 141 A N 0.261 123.122 122.820 0.068 0.000 2.021 141 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 141 A C 1.097 178.714 177.584 0.055 0.000 1.163 141 A CA 0.682 52.719 52.037 -0.000 0.000 0.676 141 A CB 0.034 18.915 19.000 -0.198 0.000 0.818 141 A HN 0.393 nan 8.150 nan 0.000 0.453 142 R N -0.665 119.837 120.500 0.004 0.000 2.585 142 R HA 0.226 4.566 4.340 -0.000 0.000 0.278 142 R C -2.469 173.878 176.300 0.078 0.000 1.663 142 R CA -1.557 54.573 56.100 0.050 0.000 1.592 142 R CB 0.899 31.200 30.300 0.002 0.000 1.200 142 R HN 0.157 nan 8.270 nan 0.000 0.611 143 P HA -0.172 nan 4.420 nan 0.000 0.215 143 P C 0.733 178.105 177.300 0.119 0.000 1.157 143 P CA 1.279 64.448 63.100 0.114 0.000 0.868 143 P CB 0.336 32.112 31.700 0.125 0.000 0.788 144 Q N -2.122 117.744 119.800 0.111 0.000 2.246 144 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 144 Q C 0.406 176.470 176.000 0.106 0.000 0.883 144 Q CA -0.193 55.667 55.803 0.096 0.000 0.952 144 Q CB -0.215 28.562 28.738 0.065 0.000 1.078 144 Q HN 0.434 nan 8.270 nan 0.000 0.493 145 H N 1.336 120.427 119.070 0.036 0.000 2.848 145 H HA 0.016 4.572 4.556 -0.000 0.000 0.341 145 H C -1.804 173.548 175.328 0.039 0.000 1.060 145 H CA -1.421 54.642 56.048 0.026 0.000 1.444 145 H CB 1.355 31.120 29.762 0.004 0.000 1.446 145 H HN -0.063 nan 8.280 nan 0.000 0.583 146 P HA -0.193 nan 4.420 nan 0.000 0.217 146 P C 1.427 178.849 177.300 0.202 0.000 1.158 146 P CA 2.017 65.127 63.100 0.017 0.000 0.887 146 P CB 0.140 31.779 31.700 -0.103 0.000 0.792 147 S N -1.218 114.746 115.700 0.440 0.000 2.474 147 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 147 S C 1.841 176.626 174.600 0.309 0.000 0.997 147 S CA 1.155 59.553 58.200 0.331 0.000 0.949 147 S CB -0.731 62.611 63.200 0.237 0.000 0.766 147 S HN 0.197 nan 8.310 nan 0.000 0.517 148 S N 1.452 117.319 115.700 0.277 0.000 2.496 148 S HA 0.217 4.687 4.470 -0.000 0.000 0.224 148 S C 1.609 176.392 174.600 0.306 0.000 0.996 148 S CA 0.132 58.490 58.200 0.264 0.000 0.927 148 S CB -0.213 63.081 63.200 0.157 0.000 0.774 148 S HN 0.390 nan 8.310 nan 0.000 0.524 149 L N 0.559 121.915 121.223 0.222 0.000 2.042 149 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 149 L C 2.127 179.063 176.870 0.110 0.000 1.076 149 L CA 1.079 56.004 54.840 0.141 0.000 0.749 149 L CB -0.366 41.750 42.059 0.094 0.000 0.893 149 L HN 0.295 nan 8.230 nan 0.000 0.432 150 I N -1.330 119.295 120.570 0.091 0.000 3.111 150 I HA -0.051 4.119 4.170 -0.000 0.000 0.272 150 I C 0.457 176.444 176.117 -0.218 0.000 1.268 150 I CA 0.434 61.686 61.300 -0.080 0.000 1.467 150 I CB -0.065 37.828 38.000 -0.179 0.000 1.087 150 I HN -0.172 nan 8.210 nan 0.000 0.467 151 F N 2.358 122.341 119.950 0.054 0.000 2.375 151 F HA 0.426 4.953 4.527 -0.000 0.000 0.333 151 F C -1.501 174.295 175.800 -0.007 0.000 1.104 151 F CA -2.062 55.982 58.000 0.073 0.000 1.149 151 F CB -0.230 38.889 39.000 0.198 0.000 1.190 151 F HN -0.071 nan 8.300 nan 0.000 0.533 152 P HA 0.069 nan 4.420 nan 0.000 0.293 152 P C -0.893 176.278 177.300 -0.215 0.000 1.304 152 P CA -0.398 62.624 63.100 -0.129 0.000 0.767 152 P CB 0.514 32.083 31.700 -0.219 0.000 1.247 153 H N 0.098 119.035 119.070 -0.221 0.000 2.803 153 H HA 0.196 4.752 4.556 -0.000 0.000 0.330 153 H C -0.826 174.279 175.328 -0.372 0.000 1.057 153 H CA 0.225 56.172 56.048 -0.168 0.000 1.458 153 H CB -0.181 29.536 29.762 -0.075 0.000 1.470 153 H HN 0.149 nan 8.280 nan 0.000 0.560 154 F N 1.876 121.500 119.950 -0.542 0.000 2.483 154 F HA 0.428 4.955 4.527 0.000 0.000 0.329 154 F C 1.137 176.454 175.800 -0.805 0.000 1.064 154 F CA 0.800 58.409 58.000 -0.652 0.000 0.986 154 F CB 1.776 40.422 39.000 -0.590 0.000 1.218 154 F HN 0.900 nan 8.300 nan 0.000 0.484 161 T N -1.938 112.706 114.554 0.149 0.000 2.726 161 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 161 T C 0.892 175.598 174.700 0.011 0.000 1.013 161 T CA -0.227 61.902 62.100 0.049 0.000 0.996 161 T CB 1.044 69.916 68.868 0.007 0.000 1.016 161 T HN 0.576 nan 8.240 nan 0.000 0.529 162 E N -0.116 120.082 120.200 -0.002 0.000 2.106 162 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 162 E C 2.092 178.656 176.600 -0.060 0.000 0.984 162 E CA 1.249 57.640 56.400 -0.016 0.000 0.806 162 E CB -0.240 29.457 29.700 -0.004 0.000 0.750 162 E HN 0.884 nan 8.360 nan 0.000 0.458 163 E N 0.876 121.033 120.200 -0.071 0.000 2.031 163 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 163 E C 1.796 178.276 176.600 -0.200 0.000 0.994 163 E CA 1.246 57.586 56.400 -0.101 0.000 0.800 163 E CB 0.032 29.686 29.700 -0.077 0.000 0.752 163 E HN 0.275 nan 8.360 nan 0.000 0.447 164 E N 0.272 120.308 120.200 -0.272 0.000 2.058 164 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 164 E C 2.281 178.343 176.600 -0.897 0.000 0.997 164 E CA 1.282 57.305 56.400 -0.629 0.000 0.801 164 E CB -0.090 29.285 29.700 -0.541 0.000 0.746 164 E HN 0.329 nan 8.360 nan 0.000 0.450 165 L N 0.292 121.241 121.223 -0.456 0.000 2.056 165 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 165 L C 2.577 179.374 176.870 -0.122 0.000 1.078 165 L CA 0.861 55.558 54.840 -0.238 0.000 0.749 165 L CB -0.458 41.578 42.059 -0.038 0.000 0.901 165 L HN 0.159 nan 8.230 nan 0.000 0.433 166 A N 0.328 123.079 122.820 -0.114 0.000 1.883 166 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 166 A C 1.836 179.392 177.584 -0.047 0.000 1.186 166 A CA 2.329 54.332 52.037 -0.056 0.000 0.624 166 A CB -0.680 18.289 19.000 -0.051 0.000 0.822 166 A HN 0.385 nan 8.150 nan 0.000 0.444 167 D N -1.163 119.173 120.400 -0.108 0.000 2.178 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 167 D C 1.422 177.764 176.300 0.071 0.000 0.974 167 D CA 0.818 54.786 54.000 -0.054 0.000 0.841 167 D CB -0.240 40.502 40.800 -0.097 0.000 0.953 167 D HN 0.400 nan 8.370 nan 0.000 0.478 168 F N 1.260 121.170 119.950 -0.067 0.000 2.234 168 F HA 0.070 4.597 4.527 0.000 0.000 0.299 168 F C 1.268 177.043 175.800 -0.041 0.000 1.087 168 F CA 0.210 58.162 58.000 -0.081 0.000 1.340 168 F CB -0.886 38.022 39.000 -0.153 0.000 1.031 168 F HN -0.048 nan 8.300 nan 0.000 0.500 169 E N 0.330 120.630 120.200 0.166 0.000 2.398 169 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 169 E C 0.100 176.750 176.600 0.083 0.000 1.046 169 E CA 0.483 56.949 56.400 0.110 0.000 0.908 169 E CB 0.396 30.141 29.700 0.075 0.000 0.963 169 E HN 0.250 nan 8.360 nan 0.000 0.431 170 T N 1.603 116.202 114.554 0.075 0.000 3.626 170 T HA -0.215 4.135 4.350 -0.000 0.000 0.393 170 T C -0.539 174.191 174.700 0.049 0.000 0.765 170 T CA 0.311 62.443 62.100 0.053 0.000 2.006 170 T CB -1.151 67.738 68.868 0.034 0.000 1.739 170 T HN 0.268 nan 8.240 nan 0.000 0.720 171 L N 2.063 123.317 121.223 0.052 0.000 2.410 171 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 171 L C -2.182 174.693 176.870 0.008 0.000 0.983 171 L CA -2.030 52.831 54.840 0.035 0.000 0.822 171 L CB 1.579 43.673 42.059 0.057 0.000 1.285 171 L HN -0.062 nan 8.230 nan 0.000 0.409 172 P HA 0.048 nan 4.420 nan 0.000 0.269 172 P C 0.943 178.211 177.300 -0.053 0.000 1.209 172 P CA -0.189 62.898 63.100 -0.021 0.000 0.776 172 P CB 0.830 32.517 31.700 -0.022 0.000 0.876 173 I N 2.334 122.870 120.570 -0.056 0.000 2.361 173 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 173 I C 1.967 177.980 176.117 -0.173 0.000 1.133 173 I CA 1.577 62.829 61.300 -0.080 0.000 1.413 173 I CB -0.605 37.364 38.000 -0.051 0.000 1.073 173 I HN 0.395 nan 8.210 nan 0.000 0.424 174 E N -0.083 120.029 120.200 -0.145 0.000 2.072 174 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 174 E C 2.047 178.528 176.600 -0.199 0.000 0.985 174 E CA 1.293 57.588 56.400 -0.176 0.000 0.801 174 E CB -0.179 29.462 29.700 -0.098 0.000 0.750 174 E HN 0.599 nan 8.360 nan 0.000 0.452 175 E N 0.658 120.773 120.200 -0.141 0.000 2.072 175 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 175 E C 2.134 178.618 176.600 -0.193 0.000 0.985 175 E CA 0.508 56.835 56.400 -0.121 0.000 0.801 175 E CB -0.051 29.612 29.700 -0.063 0.000 0.750 175 E HN 0.077 nan 8.360 nan 0.000 0.452 176 L N 1.030 122.109 121.223 -0.240 0.000 2.012 176 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 176 L C 2.301 178.792 176.870 -0.631 0.000 1.073 176 L CA 1.705 56.325 54.840 -0.367 0.000 0.748 176 L CB -0.469 41.446 42.059 -0.241 0.000 0.891 176 L HN 0.165 nan 8.230 nan 0.000 0.431 177 M N -0.997 118.033 119.600 -0.949 0.000 2.080 177 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 177 M C 2.119 177.945 176.300 -0.791 0.000 1.068 177 M CA 1.939 56.303 55.300 -1.561 0.000 1.109 177 M CB -0.157 31.642 32.600 -1.335 0.000 1.342 177 M HN 0.339 nan 8.290 nan 0.000 0.405 178 E N -0.032 119.950 120.200 -0.364 0.000 2.058 178 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 178 E C 1.962 178.527 176.600 -0.058 0.000 0.997 178 E CA 1.354 57.697 56.400 -0.094 0.000 0.801 178 E CB -0.241 29.431 29.700 -0.047 0.000 0.746 178 E HN 0.650 nan 8.360 nan 0.000 0.450 179 A N 1.062 123.808 122.820 -0.123 0.000 1.877 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 179 A C 1.996 179.568 177.584 -0.020 0.000 1.186 179 A CA 1.185 53.194 52.037 -0.045 0.000 0.620 179 A CB -0.857 18.107 19.000 -0.061 0.000 0.822 179 A HN 0.318 nan 8.150 nan 0.000 0.443 180 F N -0.555 119.202 119.950 -0.321 0.000 2.069 180 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 180 F C 1.967 177.754 175.800 -0.022 0.000 1.113 180 F CA 2.033 59.923 58.000 -0.182 0.000 1.214 180 F CB -0.239 38.591 39.000 -0.284 0.000 0.978 180 F HN 0.233 nan 8.300 nan 0.000 0.474 181 F N 0.738 120.806 119.950 0.196 0.000 2.186 181 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 181 F C 2.443 178.241 175.800 -0.002 0.000 1.090 181 F CA 1.445 59.500 58.000 0.092 0.000 1.307 181 F CB -1.278 37.724 39.000 0.003 0.000 1.019 181 F HN 0.067 nan 8.300 nan 0.000 0.489 182 E N 0.193 120.504 120.200 0.185 0.000 2.058 182 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 182 E C 2.372 179.014 176.600 0.070 0.000 0.997 182 E CA 1.554 58.018 56.400 0.106 0.000 0.801 182 E CB 0.022 29.775 29.700 0.087 0.000 0.746 182 E HN 0.242 nan 8.360 nan 0.000 0.450 183 R N -0.171 120.362 120.500 0.055 0.000 2.073 183 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 183 R C 2.399 178.674 176.300 -0.040 0.000 1.134 183 R CA 1.346 57.452 56.100 0.010 0.000 0.952 183 R CB -0.421 29.896 30.300 0.027 0.000 0.850 183 R HN 0.197 nan 8.270 nan 0.000 0.433 184 A N 0.962 123.745 122.820 -0.062 0.000 1.908 184 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 184 A C 2.159 179.733 177.584 -0.017 0.000 1.181 184 A CA 1.363 53.376 52.037 -0.039 0.000 0.627 184 A CB -0.608 18.440 19.000 0.080 0.000 0.818 184 A HN 0.213 nan 8.150 nan 0.000 0.445 185 L N -1.041 120.180 121.223 -0.003 0.000 2.156 185 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 185 L C 3.036 179.904 176.870 -0.004 0.000 1.095 185 L CA 0.799 55.618 54.840 -0.035 0.000 0.770 185 L CB -0.455 41.576 42.059 -0.046 0.000 0.914 185 L HN 0.442 nan 8.230 nan 0.000 0.439 186 A N 0.142 122.967 122.820 0.007 0.000 1.898 186 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 186 A C 2.392 179.976 177.584 -0.001 0.000 1.181 186 A CA 1.271 53.313 52.037 0.010 0.000 0.620 186 A CB -0.396 18.613 19.000 0.014 0.000 0.819 186 A HN 0.284 nan 8.150 nan 0.000 0.442 187 R N -0.516 119.975 120.500 -0.015 0.000 2.083 187 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 187 R C 2.531 178.828 176.300 -0.006 0.000 1.137 187 R CA 1.269 57.358 56.100 -0.018 0.000 0.951 187 R CB -0.504 29.774 30.300 -0.037 0.000 0.851 187 R HN 0.519 nan 8.270 nan 0.000 0.434 188 A N 1.259 124.072 122.820 -0.011 0.000 1.865 188 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 188 A C 2.390 179.980 177.584 0.010 0.000 1.191 188 A CA 1.949 53.982 52.037 -0.006 0.000 0.623 188 A CB -0.837 18.147 19.000 -0.026 0.000 0.826 188 A HN 0.431 nan 8.150 nan 0.000 0.444 189 A N -0.598 122.230 122.820 0.014 0.000 1.877 189 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 189 A C 2.061 179.657 177.584 0.020 0.000 1.186 189 A CA 1.882 53.933 52.037 0.023 0.000 0.620 189 A CB -0.648 18.369 19.000 0.028 0.000 0.822 189 A HN 0.689 nan 8.150 nan 0.000 0.443 190 E N -0.123 120.086 120.200 0.015 0.000 2.097 190 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 190 E C 1.942 178.555 176.600 0.021 0.000 1.000 190 E CA 1.248 57.655 56.400 0.013 0.000 0.804 190 E CB -0.239 29.464 29.700 0.004 0.000 0.740 190 E HN 0.543 nan 8.360 nan 0.000 0.454 191 A N -0.268 122.570 122.820 0.031 0.000 2.167 191 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 191 A C 1.716 179.341 177.584 0.069 0.000 1.151 191 A CA 1.116 53.191 52.037 0.063 0.000 0.735 191 A CB -0.255 18.790 19.000 0.075 0.000 0.802 191 A HN 0.518 nan 8.150 nan 0.000 0.467 192 G N -0.823 108.002 108.800 0.042 0.000 2.132 192 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.234 192 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.234 192 G C 0.080 174.995 174.900 0.025 0.000 0.989 192 G CA 0.032 45.153 45.100 0.035 0.000 0.676 192 G HN 0.465 nan 8.290 nan 0.000 0.522 193 I N 1.553 122.136 120.570 0.021 0.000 2.668 193 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 193 I C 1.368 177.498 176.117 0.021 0.000 1.168 193 I CA 0.309 61.616 61.300 0.012 0.000 1.424 193 I CB 0.819 38.820 38.000 0.003 0.000 1.377 193 I HN 0.392 nan 8.210 nan 0.000 0.560 194 A N 9.971 132.803 122.820 0.019 0.000 2.488 194 A HA 0.233 4.553 4.320 -0.000 0.000 0.249 194 A C -1.162 176.451 177.584 0.048 0.000 1.083 194 A CA -1.059 50.994 52.037 0.027 0.000 0.768 194 A CB -0.189 18.821 19.000 0.017 0.000 1.017 194 A HN 0.627 nan 8.150 nan 0.000 0.496 195 P HA -0.203 nan 4.420 nan 0.000 0.220 195 P C 1.003 178.381 177.300 0.130 0.000 1.148 195 P CA 1.460 64.641 63.100 0.136 0.000 0.803 195 P CB 0.064 31.834 31.700 0.116 0.000 0.782 196 E N -0.345 119.891 120.200 0.059 0.000 2.338 196 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 196 E C 0.853 177.484 176.600 0.052 0.000 1.007 196 E CA 0.672 57.097 56.400 0.042 0.000 0.849 196 E CB -0.796 28.914 29.700 0.017 0.000 0.774 196 E HN 0.171 nan 8.360 nan 0.000 0.506 197 N N 0.660 119.389 118.700 0.049 0.000 2.314 197 N HA 0.224 4.964 4.740 -0.000 0.000 0.200 197 N C -0.274 175.248 175.510 0.020 0.000 1.135 197 N CA 0.193 53.260 53.050 0.027 0.000 0.835 197 N CB 0.543 39.035 38.487 0.009 0.000 0.989 197 N HN 0.260 nan 8.380 nan 0.000 0.478 198 I N 1.212 121.816 120.570 0.057 0.000 2.377 198 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 198 I C -0.683 175.455 176.117 0.035 0.000 0.987 198 I CA -0.792 60.513 61.300 0.007 0.000 1.185 198 I CB 1.419 39.387 38.000 -0.052 0.000 1.341 198 I HN -0.303 nan 8.210 nan 0.000 0.455 199 L N 6.790 127.984 121.223 -0.048 0.000 2.342 199 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 199 L C -0.558 176.229 176.870 -0.138 0.000 1.008 199 L CA -0.362 54.459 54.840 -0.032 0.000 0.818 199 L CB 1.539 43.601 42.059 0.005 0.000 1.296 199 L HN 0.366 nan 8.230 nan 0.000 0.427 200 L N 1.445 122.588 121.223 -0.133 0.000 2.334 200 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 200 L C -1.029 175.827 176.870 -0.024 0.000 1.014 200 L CA -0.519 54.168 54.840 -0.255 0.000 0.815 200 L CB 1.916 43.631 42.059 -0.573 0.000 1.268 200 L HN 0.548 nan 8.230 nan 0.000 0.428 201 D N 4.079 124.538 120.400 0.099 0.000 2.549 201 D HA 0.288 4.928 4.640 -0.000 0.000 0.251 201 D C -2.067 174.401 176.300 0.281 0.000 1.153 201 D CA -1.914 52.204 54.000 0.196 0.000 0.861 201 D CB 2.683 43.602 40.800 0.197 0.000 1.207 201 D HN 0.149 nan 8.370 nan 0.000 0.543 202 P HA 0.123 nan 4.420 nan 0.000 0.242 202 P C 0.786 178.190 177.300 0.172 0.000 1.197 202 P CA 0.625 63.866 63.100 0.235 0.000 0.765 202 P CB 0.208 31.996 31.700 0.146 0.000 0.936 203 G N 0.345 109.198 108.800 0.087 0.000 2.182 203 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 203 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 203 G C 0.112 175.105 174.900 0.156 0.000 1.042 203 G CA -0.546 44.540 45.100 -0.024 0.000 0.775 203 G HN 0.200 nan 8.290 nan 0.000 0.501 204 I N 0.352 121.026 120.570 0.175 0.000 2.906 204 I HA 0.247 4.417 4.170 -0.000 0.000 0.302 204 I C 1.870 178.109 176.117 0.203 0.000 1.220 204 I CA 2.171 63.559 61.300 0.148 0.000 1.441 204 I CB -0.379 37.736 38.000 0.192 0.000 1.336 204 I HN 1.378 nan 8.210 nan 0.000 0.565 205 G N 6.034 114.878 108.800 0.073 0.000 2.199 205 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 205 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 205 G C 0.182 174.964 174.900 -0.198 0.000 0.982 205 G CA -0.379 44.727 45.100 0.011 0.000 0.632 205 G HN 0.458 nan 8.290 nan 0.000 0.529 206 F N 1.665 121.480 119.950 -0.226 0.000 2.329 206 F HA 0.508 5.035 4.527 -0.000 0.000 0.362 206 F C 1.427 176.747 175.800 -0.800 0.000 1.113 206 F CA 0.447 58.110 58.000 -0.562 0.000 1.212 206 F CB 1.108 39.788 39.000 -0.533 0.000 1.509 206 F HN 0.701 nan 8.300 nan 0.000 0.546 207 G N 2.836 111.150 108.800 -0.810 0.000 2.198 207 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 207 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 207 G C -0.516 174.165 174.900 -0.366 0.000 1.042 207 G CA -0.357 44.413 45.100 -0.550 0.000 0.791 207 G HN 0.516 nan 8.290 nan 0.000 0.502 208 L N 0.533 121.608 121.223 -0.247 0.000 2.362 208 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 208 L C 1.214 178.013 176.870 -0.119 0.000 1.002 208 L CA -0.646 54.057 54.840 -0.229 0.000 0.818 208 L CB 2.035 43.960 42.059 -0.223 0.000 1.298 208 L HN 0.358 nan 8.230 nan 0.000 0.420 209 T N -2.152 112.353 114.554 -0.082 0.000 2.766 209 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 209 T C 1.019 175.663 174.700 -0.094 0.000 1.024 209 T CA -0.324 61.765 62.100 -0.018 0.000 1.018 209 T CB 1.157 70.048 68.868 0.039 0.000 1.002 209 T HN 0.712 nan 8.240 nan 0.000 0.532 210 K N 0.569 120.944 120.400 -0.043 0.000 2.020 210 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 210 K C 2.340 178.864 176.600 -0.127 0.000 1.050 210 K CA 1.881 58.128 56.287 -0.066 0.000 0.929 210 K CB -0.260 32.265 32.500 0.043 0.000 0.714 210 K HN 0.745 nan 8.250 nan 0.000 0.443 211 K N 0.712 121.074 120.400 -0.064 0.000 2.057 211 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 211 K C 1.756 178.299 176.600 -0.096 0.000 1.050 211 K CA 1.797 58.050 56.287 -0.057 0.000 0.935 211 K CB 0.027 32.516 32.500 -0.020 0.000 0.715 211 K HN 0.232 nan 8.250 nan 0.000 0.439 212 E N 0.371 120.506 120.200 -0.109 0.000 2.051 212 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 212 E C 1.978 178.464 176.600 -0.190 0.000 0.991 212 E CA 1.119 57.446 56.400 -0.122 0.000 0.799 212 E CB -0.060 29.573 29.700 -0.111 0.000 0.748 212 E HN 0.338 nan 8.360 nan 0.000 0.449 213 N N 0.805 119.301 118.700 -0.340 0.000 2.069 213 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 213 N C 2.003 177.267 175.510 -0.410 0.000 1.031 213 N CA 1.039 53.756 53.050 -0.555 0.000 0.852 213 N CB -0.281 37.400 38.487 -1.344 0.000 1.018 213 N HN 0.148 nan 8.380 nan 0.000 0.423 214 L N 0.353 121.384 121.223 -0.320 0.000 2.046 214 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 214 L C 2.349 179.190 176.870 -0.050 0.000 1.077 214 L CA 0.567 55.350 54.840 -0.094 0.000 0.747 214 L CB -0.396 41.653 42.059 -0.018 0.000 0.896 214 L HN 0.118 nan 8.230 nan 0.000 0.432 215 L N -0.270 120.912 121.223 -0.068 0.000 2.017 215 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 215 L C 2.338 179.188 176.870 -0.035 0.000 1.073 215 L CA 1.715 56.530 54.840 -0.042 0.000 0.745 215 L CB -0.377 41.655 42.059 -0.046 0.000 0.894 215 L HN 0.105 nan 8.230 nan 0.000 0.432 216 L N -1.486 119.706 121.223 -0.051 0.000 2.083 216 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 216 L C 2.486 179.356 176.870 -0.000 0.000 1.083 216 L CA 1.108 55.931 54.840 -0.027 0.000 0.752 216 L CB -0.569 41.475 42.059 -0.025 0.000 0.899 216 L HN 0.319 nan 8.230 nan 0.000 0.433 217 L N -0.558 120.669 121.223 0.007 0.000 2.017 217 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 217 L C 2.862 179.752 176.870 0.033 0.000 1.073 217 L CA 1.179 56.043 54.840 0.041 0.000 0.745 217 L CB -0.534 41.577 42.059 0.088 0.000 0.894 217 L HN 0.260 nan 8.230 nan 0.000 0.432 218 R N 0.195 120.709 120.500 0.024 0.000 2.117 218 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 218 R C 0.367 176.678 176.300 0.019 0.000 1.143 218 R CA 1.795 57.909 56.100 0.022 0.000 0.968 218 R CB -0.034 30.274 30.300 0.014 0.000 0.863 218 R HN 0.309 nan 8.270 nan 0.000 0.444 219 D N 0.182 120.589 120.400 0.013 0.000 2.615 219 D HA 0.090 4.730 4.640 -0.000 0.000 0.236 219 D C 1.107 177.420 176.300 0.021 0.000 1.233 219 D CA -0.064 53.945 54.000 0.014 0.000 0.829 219 D CB 0.364 41.165 40.800 0.003 0.000 1.024 219 D HN 0.219 nan 8.370 nan 0.000 0.490 220 L N 0.109 121.345 121.223 0.021 0.000 2.079 220 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 220 L C 1.824 178.716 176.870 0.038 0.000 1.081 220 L CA 1.091 55.936 54.840 0.009 0.000 0.752 220 L CB -0.060 41.993 42.059 -0.010 0.000 0.896 220 L HN -0.026 nan 8.230 nan 0.000 0.433 221 D N 0.206 120.647 120.400 0.068 0.000 2.104 221 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 221 D C 2.195 178.553 176.300 0.097 0.000 0.994 221 D CA 1.190 55.254 54.000 0.108 0.000 0.830 221 D CB -0.069 40.773 40.800 0.070 0.000 0.959 221 D HN 0.205 nan 8.370 nan 0.000 0.452 222 K N -0.109 120.326 120.400 0.059 0.000 2.074 222 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 222 K C 2.029 178.668 176.600 0.065 0.000 1.048 222 K CA 0.710 57.026 56.287 0.048 0.000 0.926 222 K CB -0.243 32.273 32.500 0.027 0.000 0.713 222 K HN 0.048 nan 8.250 nan 0.000 0.444 223 L N 0.263 121.527 121.223 0.069 0.000 2.056 223 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 223 L C 1.971 178.911 176.870 0.117 0.000 1.078 223 L CA 1.832 56.718 54.840 0.076 0.000 0.749 223 L CB -0.548 41.543 42.059 0.054 0.000 0.901 223 L HN 0.252 nan 8.230 nan 0.000 0.433 224 H N -1.554 117.527 119.070 0.018 0.000 2.421 224 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 224 H C 2.000 177.323 175.328 -0.009 0.000 1.087 224 H CA 0.999 57.051 56.048 0.006 0.000 1.330 224 H CB 0.423 30.184 29.762 -0.003 0.000 1.388 224 H HN 0.389 nan 8.280 nan 0.000 0.526 225 Q N 0.525 120.390 119.800 0.108 0.000 2.364 225 Q HA -0.092 4.248 4.340 -0.000 0.000 0.209 225 Q C 1.825 177.833 176.000 0.015 0.000 0.977 225 Q CA 0.891 56.708 55.803 0.024 0.000 0.885 225 Q CB 0.171 28.921 28.738 0.021 0.000 0.941 225 Q HN 0.353 nan 8.270 nan 0.000 0.464 226 K N -1.529 118.906 120.400 0.059 0.000 2.281 226 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 226 K C 0.992 177.567 176.600 -0.043 0.000 1.046 226 K CA 0.901 57.233 56.287 0.075 0.000 0.938 226 K CB 0.004 32.609 32.500 0.174 0.000 0.737 226 K HN 0.404 nan 8.250 nan 0.000 0.458 227 G N -0.361 108.375 108.800 -0.108 0.000 2.184 227 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 227 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 227 G C -0.350 174.281 174.900 -0.449 0.000 0.995 227 G CA -0.390 44.518 45.100 -0.320 0.000 0.651 227 G HN 0.190 nan 8.290 nan 0.000 0.511 228 Y N 0.886 121.185 120.300 -0.002 0.000 2.487 228 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 228 Y C -1.943 173.994 175.900 0.061 0.000 1.076 228 Y CA -2.540 55.556 58.100 -0.007 0.000 1.115 228 Y CB 1.391 39.803 38.460 -0.079 0.000 1.235 228 Y HN -0.060 nan 8.280 nan 0.000 0.468 229 P HA 0.169 nan 4.420 nan 0.000 0.272 229 P C -0.719 176.645 177.300 0.107 0.000 1.223 229 P CA 0.062 63.269 63.100 0.178 0.000 0.784 229 P CB 0.762 32.542 31.700 0.133 0.000 0.923 230 I N 1.890 122.469 120.570 0.014 0.000 2.359 230 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 230 I C -0.155 176.007 176.117 0.074 0.000 0.987 230 I CA -0.664 60.618 61.300 -0.031 0.000 1.225 230 I CB 0.773 38.641 38.000 -0.220 0.000 1.366 230 I HN 0.237 nan 8.210 nan 0.000 0.466 231 F N 7.898 127.817 119.950 -0.052 0.000 2.402 231 F HA 0.580 5.107 4.527 -0.000 0.000 0.355 231 F C -1.247 174.538 175.800 -0.024 0.000 1.123 231 F CA -0.757 57.222 58.000 -0.034 0.000 1.021 231 F CB 1.064 40.047 39.000 -0.028 0.000 1.160 231 F HN 0.253 nan 8.300 nan 0.000 0.451 232 L N 5.944 127.050 121.223 -0.195 0.000 2.341 232 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 232 L C -0.215 176.551 176.870 -0.174 0.000 1.005 232 L CA -0.398 54.384 54.840 -0.096 0.000 0.818 232 L CB 1.832 43.847 42.059 -0.074 0.000 1.259 232 L HN 0.665 nan 8.230 nan 0.000 0.418 233 G N 3.772 112.563 108.800 -0.016 0.000 2.393 233 G HA2 0.473 4.432 3.960 -0.000 0.000 0.311 233 G HA3 0.473 4.432 3.960 -0.000 0.000 0.311 233 G C 0.403 175.327 174.900 0.041 0.000 1.067 233 G CA 0.126 45.235 45.100 0.015 0.000 1.000 233 G HN 0.841 nan 8.290 nan 0.000 0.422 234 V N 0.067 119.964 119.914 -0.029 0.000 3.528 234 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 234 V C 0.851 176.954 176.094 0.016 0.000 1.404 234 V CA 0.143 62.448 62.300 0.008 0.000 1.065 234 V CB 0.262 32.078 31.823 -0.011 0.000 0.904 234 V HN 0.482 nan 8.190 nan 0.000 0.435 235 S N 1.416 117.128 115.700 0.019 0.000 2.437 235 S HA 0.587 5.057 4.470 -0.000 0.000 0.305 235 S C 0.578 175.239 174.600 0.101 0.000 1.109 235 S CA -0.437 57.821 58.200 0.097 0.000 1.099 235 S CB 0.232 63.524 63.200 0.154 0.000 1.004 235 S HN 0.596 nan 8.310 nan 0.000 0.475 236 R N 1.525 122.008 120.500 -0.029 0.000 3.422 236 R HA -0.106 4.234 4.340 -0.000 0.000 0.267 236 R C -0.719 175.512 176.300 -0.115 0.000 1.074 236 R CA 0.505 56.518 56.100 -0.145 0.000 0.718 236 R CB -1.368 28.747 30.300 -0.308 0.000 1.157 236 R HN 0.473 nan 8.270 nan 0.000 0.440 237 K N 0.978 121.299 120.400 -0.132 0.000 2.205 237 K HA 0.107 4.427 4.320 -0.000 0.000 0.279 237 K C 1.166 177.663 176.600 -0.172 0.000 1.027 237 K CA -0.424 55.794 56.287 -0.115 0.000 0.932 237 K CB 1.177 33.604 32.500 -0.121 0.000 1.032 237 K HN 0.092 nan 8.250 nan 0.000 0.466 238 R N 2.251 122.733 120.500 -0.030 0.000 2.096 238 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 238 R C 2.047 178.349 176.300 0.004 0.000 1.139 238 R CA 2.204 58.304 56.100 0.000 0.000 0.952 238 R CB -0.535 29.807 30.300 0.071 0.000 0.854 238 R HN 0.717 nan 8.270 nan 0.000 0.436 239 F N -1.301 118.647 119.950 -0.003 0.000 2.216 239 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 239 F C 1.665 177.469 175.800 0.006 0.000 1.085 239 F CA 0.708 58.712 58.000 0.006 0.000 1.326 239 F CB -0.793 38.214 39.000 0.011 0.000 1.027 239 F HN -0.165 nan 8.300 nan 0.000 0.497 240 V N 1.711 121.101 119.914 -0.873 0.000 2.270 240 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 240 V C 2.563 178.510 176.094 -0.245 0.000 1.043 240 V CA 2.098 64.060 62.300 -0.564 0.000 1.014 240 V CB -0.702 30.745 31.823 -0.627 0.000 0.645 240 V HN 0.429 nan 8.190 nan 0.000 0.447 241 I N 0.787 121.235 120.570 -0.204 0.000 2.194 241 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 241 I C 2.370 178.460 176.117 -0.045 0.000 1.093 241 I CA 1.652 62.885 61.300 -0.111 0.000 1.355 241 I CB -0.559 37.383 38.000 -0.097 0.000 1.046 241 I HN 0.365 nan 8.210 nan 0.000 0.413 242 N N 0.883 119.569 118.700 -0.024 0.000 2.142 242 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 242 N C 1.896 177.429 175.510 0.039 0.000 1.023 242 N CA 1.326 54.391 53.050 0.025 0.000 0.852 242 N CB -0.327 38.196 38.487 0.059 0.000 0.998 242 N HN 0.346 nan 8.380 nan 0.000 0.424 243 I N 0.445 121.033 120.570 0.030 0.000 2.208 243 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 243 I C 1.788 177.954 176.117 0.081 0.000 1.097 243 I CA 0.692 62.023 61.300 0.053 0.000 1.363 243 I CB -0.200 37.825 38.000 0.041 0.000 1.051 243 I HN 0.030 nan 8.210 nan 0.000 0.413 244 L N 0.560 121.817 121.223 0.055 0.000 1.989 244 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 244 L C 2.572 179.563 176.870 0.201 0.000 1.071 244 L CA 1.946 56.872 54.840 0.142 0.000 0.749 244 L CB -0.864 41.209 42.059 0.022 0.000 0.890 244 L HN 0.275 nan 8.230 nan 0.000 0.431 245 E N -0.476 119.785 120.200 0.103 0.000 2.110 245 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 245 E C 1.958 178.597 176.600 0.064 0.000 0.988 245 E CA 1.137 57.585 56.400 0.079 0.000 0.804 245 E CB 0.014 29.741 29.700 0.045 0.000 0.745 245 E HN 0.543 nan 8.360 nan 0.000 0.458 246 E N -0.060 120.179 120.200 0.065 0.000 2.265 246 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 246 E C 0.808 177.438 176.600 0.049 0.000 0.996 246 E CA 0.469 56.899 56.400 0.051 0.000 0.832 246 E CB 0.072 29.805 29.700 0.054 0.000 0.756 246 E HN 0.232 nan 8.360 nan 0.000 0.491 247 N N -0.547 118.206 118.700 0.088 0.000 2.328 247 N HA 0.073 4.813 4.740 -0.000 0.000 0.247 247 N C 0.387 175.841 175.510 -0.093 0.000 1.165 247 N CA 0.569 53.657 53.050 0.063 0.000 0.873 247 N CB 1.675 40.271 38.487 0.182 0.000 1.125 247 N HN 0.200 nan 8.380 nan 0.000 0.513 248 G N 0.762 109.508 108.800 -0.090 0.000 2.157 248 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 248 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 248 G C -0.072 174.664 174.900 -0.274 0.000 0.979 248 G CA -0.322 44.657 45.100 -0.202 0.000 0.650 248 G HN 0.276 nan 8.290 nan 0.000 0.529 249 F N 0.923 120.872 119.950 -0.001 0.000 2.389 249 F HA 0.548 5.075 4.527 -0.000 0.000 0.337 249 F C 0.912 176.709 175.800 -0.005 0.000 1.112 249 F CA -0.463 57.535 58.000 -0.003 0.000 1.192 249 F CB 0.921 39.918 39.000 -0.005 0.000 1.185 249 F HN 0.101 nan 8.300 nan 0.000 0.552 250 E N 1.366 121.674 120.200 0.181 0.000 2.344 250 E HA 0.226 4.576 4.350 -0.000 0.000 0.270 250 E C 0.034 176.690 176.600 0.093 0.000 1.021 250 E CA -0.093 56.370 56.400 0.104 0.000 0.887 250 E CB 0.867 30.616 29.700 0.082 0.000 0.997 250 E HN 0.430 nan 8.360 nan 0.000 0.429 251 V N 1.583 121.531 119.914 0.057 0.000 3.330 251 V HA 0.316 4.436 4.120 -0.000 0.000 0.309 251 V C 0.377 176.483 176.094 0.020 0.000 1.481 251 V CA -0.650 61.665 62.300 0.026 0.000 1.068 251 V CB -0.170 31.661 31.823 0.013 0.000 0.935 251 V HN 0.565 nan 8.190 nan 0.000 0.453 252 N N 3.962 122.684 118.700 0.036 0.000 2.427 252 N HA 0.189 4.929 4.740 -0.000 0.000 0.269 252 N C -1.105 174.447 175.510 0.069 0.000 1.235 252 N CA -1.396 51.678 53.050 0.040 0.000 0.934 252 N CB 1.693 40.202 38.487 0.037 0.000 1.121 252 N HN 0.266 nan 8.380 nan 0.000 0.480 253 P HA -0.044 nan 4.420 nan 0.000 0.233 253 P C 0.022 177.441 177.300 0.198 0.000 1.167 253 P CA 0.983 64.186 63.100 0.172 0.000 0.770 253 P CB 0.409 32.185 31.700 0.126 0.000 0.837 254 E N 0.212 120.469 120.200 0.094 0.000 2.437 254 E HA 0.056 4.406 4.350 -0.000 0.000 0.189 254 E C 0.446 177.063 176.600 0.028 0.000 1.054 254 E CA 0.196 56.622 56.400 0.044 0.000 0.874 254 E CB 0.134 29.847 29.700 0.020 0.000 1.011 254 E HN 0.342 nan 8.360 nan 0.000 0.474 255 T N -2.267 112.322 114.554 0.058 0.000 2.888 255 T HA 0.186 4.536 4.350 -0.000 0.000 0.284 255 T C 0.974 175.715 174.700 0.068 0.000 1.017 255 T CA -0.858 61.269 62.100 0.045 0.000 1.022 255 T CB 2.587 71.483 68.868 0.046 0.000 1.013 255 T HN -0.195 nan 8.240 nan 0.000 0.465 256 E N 0.559 120.781 120.200 0.036 0.000 2.085 256 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 256 E C 1.719 178.375 176.600 0.094 0.000 0.994 256 E CA 1.194 57.622 56.400 0.047 0.000 0.801 256 E CB -0.161 29.549 29.700 0.016 0.000 0.743 256 E HN 0.675 nan 8.360 nan 0.000 0.453 257 L N 0.555 121.821 121.223 0.072 0.000 2.017 257 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 257 L C 2.340 179.260 176.870 0.082 0.000 1.073 257 L CA 2.524 57.408 54.840 0.073 0.000 0.745 257 L CB -1.040 41.057 42.059 0.063 0.000 0.894 257 L HN 0.168 nan 8.230 nan 0.000 0.432 258 G N -1.496 107.357 108.800 0.089 0.000 2.402 258 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 258 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 258 G C 1.585 176.523 174.900 0.064 0.000 1.162 258 G CA 0.741 45.883 45.100 0.071 0.000 0.777 258 G HN 0.445 nan 8.290 nan 0.000 0.539 259 F N 1.343 121.278 119.950 -0.026 0.000 2.095 259 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 259 F C 2.758 178.529 175.800 -0.048 0.000 1.104 259 F CA 2.062 60.039 58.000 -0.038 0.000 1.232 259 F CB -0.075 38.907 39.000 -0.031 0.000 0.987 259 F HN 0.078 nan 8.300 nan 0.000 0.475 260 R N 0.302 120.902 120.500 0.166 0.000 2.070 260 R HA -0.195 4.145 4.340 -0.000 0.000 0.233 260 R C 2.098 178.350 176.300 -0.080 0.000 1.137 260 R CA 1.889 58.020 56.100 0.052 0.000 0.945 260 R CB -0.484 29.859 30.300 0.072 0.000 0.845 260 R HN 0.238 nan 8.270 nan 0.000 0.430 261 N N 0.737 119.397 118.700 -0.068 0.000 2.094 261 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 261 N C 1.736 177.125 175.510 -0.202 0.000 1.023 261 N CA 1.352 54.325 53.050 -0.129 0.000 0.857 261 N CB -0.369 38.078 38.487 -0.067 0.000 1.013 261 N HN 0.302 nan 8.380 nan 0.000 0.426 262 R N 0.709 121.084 120.500 -0.208 0.000 2.091 262 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 262 R C 0.944 177.080 176.300 -0.274 0.000 1.136 262 R CA 1.535 57.483 56.100 -0.254 0.000 0.959 262 R CB 0.045 30.159 30.300 -0.310 0.000 0.856 262 R HN 0.169 nan 8.270 nan 0.000 0.437 263 D N -0.793 119.431 120.400 -0.294 0.000 2.137 263 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 263 D C 1.743 177.841 176.300 -0.338 0.000 0.970 263 D CA 1.490 55.331 54.000 -0.264 0.000 0.837 263 D CB -0.254 40.413 40.800 -0.222 0.000 0.981 263 D HN 0.242 nan 8.370 nan 0.000 0.475 264 T N 1.328 115.684 114.554 -0.330 0.000 2.665 264 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 264 T C 2.070 176.392 174.700 -0.630 0.000 1.035 264 T CA 1.807 63.632 62.100 -0.459 0.000 1.151 264 T CB -0.348 68.299 68.868 -0.368 0.000 0.862 264 T HN 0.187 nan 8.240 nan 0.000 0.438 265 A N 1.456 124.018 122.820 -0.430 0.000 1.908 265 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 265 A C 2.640 180.081 177.584 -0.239 0.000 1.181 265 A CA 2.076 53.926 52.037 -0.311 0.000 0.627 265 A CB -0.966 17.894 19.000 -0.233 0.000 0.818 265 A HN 0.459 nan 8.150 nan 0.000 0.445 266 S N -0.014 115.555 115.700 -0.218 0.000 2.370 266 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 266 S C 2.275 176.836 174.600 -0.064 0.000 1.033 266 S CA 1.257 59.417 58.200 -0.067 0.000 1.011 266 S CB -0.507 62.727 63.200 0.057 0.000 0.852 266 S HN 0.823 nan 8.310 nan 0.000 0.457 267 A N 1.686 124.255 122.820 -0.419 0.000 1.972 267 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 267 A C 1.822 179.302 177.584 -0.172 0.000 1.169 267 A CA 1.433 53.182 52.037 -0.479 0.000 0.635 267 A CB -0.807 17.826 19.000 -0.612 0.000 0.810 267 A HN 0.501 nan 8.150 nan 0.000 0.446 268 H N -0.369 118.629 119.070 -0.120 0.000 2.387 268 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 268 H C 2.282 177.590 175.328 -0.033 0.000 1.090 268 H CA 1.636 57.638 56.048 -0.076 0.000 1.332 268 H CB -0.755 28.952 29.762 -0.092 0.000 1.386 268 H HN 0.296 nan 8.280 nan 0.000 0.516 269 V N 0.522 120.490 119.914 0.089 0.000 2.295 269 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 269 V C 2.436 178.576 176.094 0.077 0.000 1.049 269 V CA 2.173 64.519 62.300 0.077 0.000 1.024 269 V CB -0.912 30.949 31.823 0.063 0.000 0.648 269 V HN 0.432 nan 8.190 nan 0.000 0.447 270 T N -0.539 114.074 114.554 0.098 0.000 2.759 270 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 270 T C 2.154 176.896 174.700 0.069 0.000 1.042 270 T CA 1.909 64.072 62.100 0.104 0.000 1.140 270 T CB -0.344 68.661 68.868 0.230 0.000 0.864 270 T HN 0.509 nan 8.240 nan 0.000 0.455 271 S N 0.573 116.313 115.700 0.066 0.000 2.359 271 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 271 S C 2.012 176.639 174.600 0.047 0.000 1.035 271 S CA 1.124 59.358 58.200 0.057 0.000 1.018 271 S CB -0.469 62.776 63.200 0.075 0.000 0.876 271 S HN 0.477 nan 8.310 nan 0.000 0.448 272 I N 1.379 121.978 120.570 0.048 0.000 2.226 272 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 272 I C 2.745 178.885 176.117 0.037 0.000 1.100 272 I CA 1.169 62.493 61.300 0.040 0.000 1.374 272 I CB -0.471 37.555 38.000 0.043 0.000 1.057 272 I HN 0.384 nan 8.210 nan 0.000 0.413 273 A N 0.581 123.422 122.820 0.036 0.000 1.873 273 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 273 A C 2.536 180.133 177.584 0.022 0.000 1.186 273 A CA 1.755 53.804 52.037 0.020 0.000 0.616 273 A CB -0.912 18.093 19.000 0.007 0.000 0.823 273 A HN 0.416 nan 8.150 nan 0.000 0.442 274 A N -0.106 122.730 122.820 0.028 0.000 1.902 274 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 274 A C 2.170 179.777 177.584 0.038 0.000 1.181 274 A CA 2.184 54.240 52.037 0.031 0.000 0.623 274 A CB -0.461 18.558 19.000 0.032 0.000 0.818 274 A HN 0.483 nan 8.150 nan 0.000 0.443 275 R N 0.188 120.710 120.500 0.037 0.000 2.105 275 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 275 R C 1.850 178.177 176.300 0.044 0.000 1.135 275 R CA 2.064 58.186 56.100 0.037 0.000 0.967 275 R CB -0.511 29.809 30.300 0.032 0.000 0.861 275 R HN 0.655 nan 8.270 nan 0.000 0.442 276 Q N -1.035 118.797 119.800 0.053 0.000 2.403 276 Q HA 0.175 4.515 4.340 -0.000 0.000 0.203 276 Q C 0.359 176.437 176.000 0.130 0.000 0.932 276 Q CA 0.470 56.321 55.803 0.078 0.000 0.945 276 Q CB 0.677 29.458 28.738 0.071 0.000 1.045 276 Q HN 0.621 nan 8.270 nan 0.000 0.511 277 G N 0.977 109.838 108.800 0.103 0.000 2.147 277 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 277 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 277 G C 0.218 175.238 174.900 0.200 0.000 1.005 277 G CA -0.022 45.159 45.100 0.134 0.000 0.713 277 G HN 0.243 nan 8.290 nan 0.000 0.515 278 V N 0.111 120.063 119.914 0.063 0.000 2.584 278 V HA 0.065 4.185 4.120 -0.000 0.000 0.303 278 V C 1.739 177.834 176.094 0.001 0.000 1.035 278 V CA 1.454 63.718 62.300 -0.059 0.000 1.172 278 V CB 0.972 32.743 31.823 -0.087 0.000 0.896 278 V HN 0.548 nan 8.190 nan 0.000 0.486 279 E N 3.282 123.489 120.200 0.013 0.000 2.112 279 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 279 E C 0.018 176.626 176.600 0.014 0.000 0.979 279 E CA 0.682 57.110 56.400 0.046 0.000 0.814 279 E CB 0.202 29.953 29.700 0.084 0.000 0.762 279 E HN 0.574 nan 8.360 nan 0.000 0.460 280 V N 0.718 120.617 119.914 -0.025 0.000 2.760 280 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 280 V C -0.789 175.133 176.094 -0.286 0.000 1.077 280 V CA -1.176 61.057 62.300 -0.112 0.000 0.910 280 V CB 2.005 33.810 31.823 -0.031 0.000 1.008 280 V HN -0.011 nan 8.190 nan 0.000 0.424 281 V N 1.776 121.506 119.914 -0.305 0.000 2.495 281 V HA 0.715 4.835 4.120 -0.000 0.000 0.298 281 V C -0.326 175.486 176.094 -0.469 0.000 1.031 281 V CA -0.865 61.211 62.300 -0.373 0.000 0.871 281 V CB 1.630 33.311 31.823 -0.238 0.000 0.988 281 V HN 0.935 nan 8.190 nan 0.000 0.432 282 R N 3.602 123.769 120.500 -0.555 0.000 2.255 282 R HA 0.780 5.120 4.340 -0.000 0.000 0.326 282 R C -0.856 175.230 176.300 -0.358 0.000 0.986 282 R CA -0.257 55.577 56.100 -0.443 0.000 0.847 282 R CB 1.577 31.624 30.300 -0.423 0.000 1.111 282 R HN 1.139 nan 8.270 nan 0.000 0.452 283 V N 1.264 120.972 119.914 -0.344 0.000 3.114 283 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 283 V C -0.262 175.676 176.094 -0.260 0.000 1.168 283 V CA -0.687 61.390 62.300 -0.372 0.000 1.015 283 V CB 2.047 33.491 31.823 -0.632 0.000 1.050 283 V HN 0.909 nan 8.190 nan 0.000 0.433 284 H N 0.958 119.988 119.070 -0.066 0.000 2.355 284 H HA 0.242 4.798 4.556 -0.000 0.000 0.303 284 H C 0.403 175.756 175.328 0.042 0.000 1.061 284 H CA 1.801 57.850 56.048 0.003 0.000 1.368 284 H CB 0.316 30.079 29.762 0.001 0.000 1.412 284 H HN 0.848 nan 8.280 nan 0.000 0.523 285 D N 0.140 120.667 120.400 0.211 0.000 2.454 285 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 285 D C 0.717 177.134 176.300 0.196 0.000 1.081 285 D CA -0.146 53.963 54.000 0.181 0.000 0.864 285 D CB 1.128 42.014 40.800 0.142 0.000 1.040 285 D HN -0.074 nan 8.370 nan 0.000 0.517 286 V N 3.816 123.801 119.914 0.118 0.000 2.358 286 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 286 V C 2.362 178.512 176.094 0.093 0.000 1.047 286 V CA 1.980 64.336 62.300 0.094 0.000 1.035 286 V CB -0.683 31.170 31.823 0.049 0.000 0.658 286 V HN 0.711 nan 8.190 nan 0.000 0.452 287 A N 1.023 123.883 122.820 0.066 0.000 1.883 287 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 287 A C 2.570 180.158 177.584 0.006 0.000 1.186 287 A CA 2.523 54.581 52.037 0.034 0.000 0.624 287 A CB -0.858 18.159 19.000 0.028 0.000 0.822 287 A HN 0.688 nan 8.150 nan 0.000 0.444 288 S N -0.498 115.187 115.700 -0.024 0.000 2.368 288 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 288 S C 1.757 176.232 174.600 -0.208 0.000 1.030 288 S CA 1.627 59.741 58.200 -0.144 0.000 0.999 288 S CB -0.859 62.201 63.200 -0.233 0.000 0.844 288 S HN 0.715 nan 8.310 nan 0.000 0.459 289 H N 1.077 120.120 119.070 -0.045 0.000 2.428 289 H HA 0.199 4.755 4.556 -0.000 0.000 0.296 289 H C 2.368 177.679 175.328 -0.030 0.000 1.062 289 H CA 1.413 57.434 56.048 -0.044 0.000 1.350 289 H CB -0.109 29.625 29.762 -0.048 0.000 1.403 289 H HN 0.358 nan 8.280 nan 0.000 0.533 290 R N 0.881 121.426 120.500 0.075 0.000 2.081 290 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 290 R C 2.266 178.577 176.300 0.018 0.000 1.131 290 R CA 1.600 57.724 56.100 0.041 0.000 0.960 290 R CB -0.490 29.830 30.300 0.032 0.000 0.856 290 R HN 0.357 nan 8.270 nan 0.000 0.436 291 M N -0.421 119.177 119.600 -0.004 0.000 2.080 291 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 291 M C 2.023 178.320 176.300 -0.006 0.000 1.068 291 M CA 2.293 57.586 55.300 -0.012 0.000 1.109 291 M CB -0.266 32.316 32.600 -0.031 0.000 1.342 291 M HN 0.342 nan 8.290 nan 0.000 0.405 292 A N -0.496 122.313 122.820 -0.018 0.000 1.877 292 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 292 A C 2.029 179.627 177.584 0.024 0.000 1.186 292 A CA 1.908 53.946 52.037 0.002 0.000 0.620 292 A CB -1.167 17.825 19.000 -0.013 0.000 0.822 292 A HN 0.425 nan 8.150 nan 0.000 0.443 293 V N 0.298 120.232 119.914 0.033 0.000 2.332 293 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 293 V C 2.619 178.728 176.094 0.026 0.000 1.055 293 V CA 2.215 64.534 62.300 0.032 0.000 1.038 293 V CB -0.705 31.138 31.823 0.034 0.000 0.651 293 V HN 0.511 nan 8.190 nan 0.000 0.450 294 E N -0.165 120.048 120.200 0.022 0.000 2.072 294 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 294 E C 2.146 178.757 176.600 0.019 0.000 0.985 294 E CA 1.240 57.651 56.400 0.019 0.000 0.801 294 E CB -0.244 29.466 29.700 0.016 0.000 0.750 294 E HN 0.577 nan 8.360 nan 0.000 0.452 295 I N 1.021 121.602 120.570 0.018 0.000 2.133 295 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 295 I C 2.501 178.630 176.117 0.021 0.000 1.074 295 I CA 1.249 62.560 61.300 0.018 0.000 1.342 295 I CB -0.389 37.622 38.000 0.019 0.000 1.053 295 I HN -0.001 nan 8.210 nan 0.000 0.404 296 A N 0.095 122.930 122.820 0.025 0.000 1.902 296 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 296 A C 2.457 180.058 177.584 0.028 0.000 1.181 296 A CA 2.301 54.355 52.037 0.027 0.000 0.623 296 A CB -0.771 18.248 19.000 0.032 0.000 0.818 296 A HN 0.425 nan 8.150 nan 0.000 0.443 297 S N -0.044 115.673 115.700 0.029 0.000 2.402 297 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 297 S C 2.244 176.862 174.600 0.030 0.000 1.021 297 S CA 0.970 59.189 58.200 0.032 0.000 0.974 297 S CB -0.406 62.813 63.200 0.032 0.000 0.800 297 S HN 0.792 nan 8.310 nan 0.000 0.484 298 A N 1.549 124.384 122.820 0.025 0.000 1.933 298 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 298 A C 2.047 179.644 177.584 0.021 0.000 1.175 298 A CA 1.090 53.140 52.037 0.022 0.000 0.628 298 A CB -0.636 18.374 19.000 0.018 0.000 0.814 298 A HN 0.479 nan 8.150 nan 0.000 0.444 299 I N -1.235 119.348 120.570 0.022 0.000 2.163 299 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 299 I C 2.693 178.825 176.117 0.025 0.000 1.081 299 I CA 1.602 62.914 61.300 0.021 0.000 1.353 299 I CB -0.336 37.676 38.000 0.019 0.000 1.054 299 I HN 0.353 nan 8.210 nan 0.000 0.407 300 R N 1.360 121.877 120.500 0.029 0.000 2.091 300 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 300 R C 1.748 178.073 176.300 0.042 0.000 1.136 300 R CA 1.456 57.577 56.100 0.035 0.000 0.959 300 R CB -0.141 30.181 30.300 0.038 0.000 0.856 300 R HN 0.333 nan 8.270 nan 0.000 0.437 301 L N 1.045 122.294 121.223 0.043 0.000 2.728 301 L HA 0.287 4.627 4.340 -0.000 0.000 0.235 301 L C 0.752 177.641 176.870 0.031 0.000 1.197 301 L CA -0.534 54.335 54.840 0.048 0.000 0.992 301 L CB 0.188 42.278 42.059 0.051 0.000 1.263 301 L HN 0.204 nan 8.230 nan 0.000 0.484 302 A N 0.000 122.835 122.820 0.026 0.000 2.254 302 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 302 A CA 0.000 52.047 52.037 0.017 0.000 0.836 302 A CB 0.000 19.009 19.000 0.015 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486