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 2z0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRVGE ALIFKRA 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.173 122.685 120.500 0.020 0.000 2.490 2 R HA 0.565 4.906 4.340 0.000 0.000 0.280 2 R C -1.012 175.302 176.300 0.025 0.000 1.077 2 R CA -0.522 55.591 56.100 0.022 0.000 1.065 2 R CB 0.938 31.254 30.300 0.027 0.000 1.003 2 R HN 0.496 nan 8.270 nan 0.000 0.470 3 L N 2.901 124.136 121.223 0.020 0.000 2.349 3 L HA 0.427 4.767 4.340 0.000 0.000 0.278 3 L C -0.802 176.085 176.870 0.029 0.000 0.996 3 L CA -0.285 54.566 54.840 0.019 0.000 0.825 3 L CB 1.388 43.448 42.059 0.002 0.000 1.243 3 L HN 0.570 nan 8.230 nan 0.000 0.412 4 R N 4.136 124.663 120.500 0.046 0.000 2.686 4 R HA 0.863 5.203 4.340 0.000 0.000 0.286 4 R C -2.005 174.336 176.300 0.067 0.000 0.969 4 R CA -0.659 55.478 56.100 0.062 0.000 0.898 4 R CB 2.088 32.442 30.300 0.091 0.000 1.183 4 R HN 0.517 nan 8.270 nan 0.000 0.456 5 V N 3.365 123.317 119.914 0.063 0.000 2.588 5 V HA 0.289 4.409 4.120 0.000 0.000 0.304 5 V C -1.140 175.005 176.094 0.085 0.000 1.042 5 V CA -0.858 61.481 62.300 0.065 0.000 0.877 5 V CB 2.020 33.866 31.823 0.039 0.000 0.996 5 V HN 0.777 nan 8.190 nan 0.000 0.425 6 D N 2.581 123.049 120.400 0.114 0.000 2.329 6 D HA 0.275 4.915 4.640 0.000 0.000 0.232 6 D C 0.967 177.321 176.300 0.090 0.000 1.088 6 D CA -0.219 53.856 54.000 0.125 0.000 0.835 6 D CB 2.049 42.978 40.800 0.215 0.000 1.078 6 D HN 0.413 nan 8.370 nan 0.000 0.495 7 V N 1.144 121.101 119.914 0.071 0.000 2.970 7 V HA 0.135 4.255 4.120 0.000 0.000 0.260 7 V C 0.705 176.833 176.094 0.057 0.000 1.100 7 V CA 0.742 63.077 62.300 0.058 0.000 1.122 7 V CB -0.495 31.358 31.823 0.051 0.000 0.721 7 V HN 0.386 nan 8.190 nan 0.000 0.483 8 I N -0.721 119.889 120.570 0.066 0.000 2.918 8 I HA 0.698 4.868 4.170 0.000 0.000 0.301 8 I C -2.896 173.271 176.117 0.083 0.000 1.312 8 I CA -2.357 58.981 61.300 0.062 0.000 1.007 8 I CB 2.351 40.380 38.000 0.049 0.000 1.281 8 I HN -0.082 nan 8.210 nan 0.000 0.440 9 P HA 0.589 nan 4.420 nan 0.000 0.274 9 P C -1.209 176.140 177.300 0.081 0.000 1.256 9 P CA -0.452 62.712 63.100 0.107 0.000 0.795 9 P CB 0.722 32.477 31.700 0.091 0.000 1.038 10 G N -0.602 108.249 108.800 0.085 0.000 2.760 10 G HA2 0.235 4.195 3.960 0.000 0.000 0.296 10 G HA3 0.235 4.195 3.960 0.000 0.000 0.296 10 G C 0.295 175.193 174.900 -0.002 0.000 1.427 10 G CA -0.348 44.773 45.100 0.035 0.000 1.109 10 G HN 0.514 nan 8.290 nan 0.000 0.553 11 E N 0.690 120.820 120.200 -0.116 0.000 2.118 11 E HA -0.243 4.107 4.350 0.000 0.000 0.195 11 E C 0.869 177.342 176.600 -0.211 0.000 0.992 11 E CA 1.301 57.577 56.400 -0.207 0.000 0.804 11 E CB -0.060 29.419 29.700 -0.370 0.000 0.741 11 E HN 0.599 nan 8.360 nan 0.000 0.458 12 H N -0.082 119.002 119.070 0.023 0.000 2.539 12 H HA 0.182 4.738 4.556 0.000 0.000 0.267 12 H C 0.396 175.704 175.328 -0.033 0.000 0.982 12 H CA 0.184 56.232 56.048 -0.000 0.000 1.146 12 H CB -0.072 29.687 29.762 -0.005 0.000 1.382 12 H HN 0.180 nan 8.280 nan 0.000 0.577 13 L N 1.240 122.490 121.223 0.044 0.000 2.416 13 L HA 0.336 4.677 4.340 0.000 0.000 0.272 13 L C 0.636 177.361 176.870 -0.242 0.000 1.161 13 L CA -0.414 54.364 54.840 -0.104 0.000 0.845 13 L CB 0.669 42.675 42.059 -0.089 0.000 1.119 13 L HN 0.073 nan 8.230 nan 0.000 0.464 14 A N 3.346 125.915 122.820 -0.417 0.000 2.356 14 A HA 0.782 5.102 4.320 0.000 0.000 0.323 14 A C -1.575 175.564 177.584 -0.743 0.000 1.119 14 A CA -0.408 51.395 52.037 -0.390 0.000 0.790 14 A CB 1.090 19.996 19.000 -0.156 0.000 1.273 14 A HN 0.540 nan 8.150 nan 0.000 0.452 15 Y N 1.319 121.635 120.300 0.026 0.000 2.338 15 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 15 Y C -1.680 174.230 175.900 0.016 0.000 0.968 15 Y CA -1.756 56.359 58.100 0.025 0.000 1.123 15 Y CB 2.200 40.677 38.460 0.029 0.000 1.165 15 Y HN 0.576 nan 8.280 nan 0.000 0.452 16 P HA -0.011 nan 4.420 nan 0.000 0.231 16 P C -0.080 177.265 177.300 0.075 0.000 1.168 16 P CA 1.290 64.430 63.100 0.066 0.000 0.779 16 P CB 1.306 33.030 31.700 0.039 0.000 0.844 17 D N -1.128 119.340 120.400 0.113 0.000 3.208 17 D HA 0.102 4.742 4.640 0.000 0.000 0.138 17 D C -0.599 175.783 176.300 0.137 0.000 1.289 17 D CA -0.060 54.004 54.000 0.106 0.000 1.530 17 D CB 0.232 41.093 40.800 0.102 0.000 1.601 17 D HN -0.340 nan 8.370 nan 0.000 0.238 18 V N 1.590 121.592 119.914 0.148 0.000 2.509 18 V HA 0.529 4.649 4.120 0.000 0.000 0.284 18 V C -0.115 176.019 176.094 0.066 0.000 1.047 18 V CA -0.514 61.868 62.300 0.136 0.000 0.952 18 V CB 1.533 33.415 31.823 0.098 0.000 0.988 18 V HN 0.237 nan 8.190 nan 0.000 0.469 19 V N 6.080 126.002 119.914 0.014 0.000 2.531 19 V HA 0.440 4.560 4.120 0.000 0.000 0.301 19 V C -0.358 175.700 176.094 -0.060 0.000 1.034 19 V CA -0.546 61.701 62.300 -0.089 0.000 0.865 19 V CB 1.757 33.414 31.823 -0.277 0.000 0.995 19 V HN 0.632 nan 8.190 nan 0.000 0.424 20 L N 5.372 126.560 121.223 -0.058 0.000 2.255 20 L HA 0.484 4.824 4.340 0.000 0.000 0.289 20 L C -0.271 176.564 176.870 -0.058 0.000 1.046 20 L CA -0.393 54.420 54.840 -0.045 0.000 0.816 20 L CB 1.487 43.527 42.059 -0.032 0.000 1.197 20 L HN 0.392 nan 8.230 nan 0.000 0.427 21 V N 4.810 124.692 119.914 -0.054 0.000 2.465 21 V HA 0.345 4.465 4.120 0.000 0.000 0.279 21 V C 0.105 176.197 176.094 -0.004 0.000 1.045 21 V CA -0.507 61.775 62.300 -0.030 0.000 0.938 21 V CB 1.893 33.714 31.823 -0.004 0.000 0.986 21 V HN 0.379 nan 8.190 nan 0.000 0.467 22 V N 3.932 123.859 119.914 0.022 0.000 2.444 22 V HA 0.505 4.625 4.120 0.000 0.000 0.294 22 V C -0.673 175.458 176.094 0.062 0.000 1.022 22 V CA -0.386 61.937 62.300 0.038 0.000 0.850 22 V CB 1.862 33.702 31.823 0.028 0.000 0.992 22 V HN 0.949 nan 8.190 nan 0.000 0.426 23 D N 3.821 124.269 120.400 0.081 0.000 2.429 23 D HA 0.166 4.806 4.640 0.000 0.000 0.255 23 D C 0.360 176.702 176.300 0.070 0.000 1.257 23 D CA -0.192 53.852 54.000 0.074 0.000 0.890 23 D CB 1.857 42.709 40.800 0.087 0.000 1.267 23 D HN 0.221 nan 8.370 nan 0.000 0.521 24 V N 2.992 122.942 119.914 0.060 0.000 2.453 24 V HA 0.144 4.264 4.120 0.000 0.000 0.247 24 V C 0.878 177.001 176.094 0.048 0.000 1.048 24 V CA 1.157 63.496 62.300 0.066 0.000 1.049 24 V CB -0.016 31.852 31.823 0.075 0.000 0.672 24 V HN 0.504 nan 8.190 nan 0.000 0.457 25 I N 0.727 121.313 120.570 0.027 0.000 2.460 25 I HA 0.410 4.581 4.170 0.000 0.000 0.277 25 I C 0.804 176.918 176.117 -0.005 0.000 1.057 25 I CA 0.005 61.307 61.300 0.005 0.000 1.179 25 I CB 0.706 38.702 38.000 -0.008 0.000 1.329 25 I HN 0.102 nan 8.210 nan 0.000 0.478 26 R N 2.733 123.228 120.500 -0.009 0.000 2.612 26 R HA 0.272 4.612 4.340 0.000 0.000 0.260 26 R C 1.993 178.308 176.300 0.025 0.000 0.943 26 R CA 0.424 56.519 56.100 -0.008 0.000 1.036 26 R CB 0.548 30.817 30.300 -0.052 0.000 1.520 26 R HN 0.628 nan 8.270 nan 0.000 0.563 27 A N 1.339 124.181 122.820 0.037 0.000 1.903 27 A HA -0.247 4.073 4.320 0.000 0.000 0.219 27 A C 2.151 179.905 177.584 0.282 0.000 1.191 27 A CA 2.545 54.646 52.037 0.107 0.000 0.638 27 A CB -0.966 18.030 19.000 -0.008 0.000 0.823 27 A HN 0.417 nan 8.150 nan 0.000 0.451 28 T N -3.948 110.752 114.554 0.244 0.000 2.985 28 T HA -0.061 4.289 4.350 0.000 0.000 0.266 28 T C 1.734 176.514 174.700 0.133 0.000 1.076 28 T CA 1.771 63.985 62.100 0.191 0.000 1.135 28 T CB -0.754 68.168 68.868 0.091 0.000 0.890 28 T HN 0.340 nan 8.240 nan 0.000 0.480 29 T N 2.223 116.848 114.554 0.119 0.000 2.708 29 T HA -0.089 4.261 4.350 0.000 0.000 0.266 29 T C 2.209 176.938 174.700 0.048 0.000 1.037 29 T CA 1.862 64.033 62.100 0.118 0.000 1.146 29 T CB -0.922 67.995 68.868 0.082 0.000 0.865 29 T HN 0.472 nan 8.240 nan 0.000 0.435 30 T N 1.991 116.542 114.554 -0.005 0.000 2.788 30 T HA -0.045 4.305 4.350 0.000 0.000 0.268 30 T C 2.373 177.121 174.700 0.079 0.000 1.044 30 T CA 1.145 63.182 62.100 -0.103 0.000 1.139 30 T CB -0.548 68.284 68.868 -0.059 0.000 0.867 30 T HN 0.433 nan 8.240 nan 0.000 0.454 31 A N 1.570 124.543 122.820 0.255 0.000 1.865 31 A HA 0.066 4.386 4.320 0.000 0.000 0.217 31 A C 2.667 180.361 177.584 0.183 0.000 1.191 31 A CA 2.010 54.213 52.037 0.278 0.000 0.623 31 A CB -1.219 17.811 19.000 0.050 0.000 0.826 31 A HN 0.517 nan 8.150 nan 0.000 0.444 32 A N -0.328 122.582 122.820 0.151 0.000 1.933 32 A HA 0.156 4.477 4.320 0.000 0.000 0.218 32 A C 2.494 180.255 177.584 0.296 0.000 1.175 32 A CA 2.134 54.293 52.037 0.204 0.000 0.628 32 A CB -0.987 18.188 19.000 0.291 0.000 0.814 32 A HN 1.104 nan 8.150 nan 0.000 0.444 33 A N -1.141 121.825 122.820 0.243 0.000 1.933 33 A HA 0.009 4.329 4.320 0.000 0.000 0.218 33 A C 1.905 179.529 177.584 0.067 0.000 1.175 33 A CA 1.506 53.625 52.037 0.136 0.000 0.628 33 A CB -0.721 18.125 19.000 -0.255 0.000 0.814 33 A HN 0.434 nan 8.150 nan 0.000 0.444 34 F N 0.142 120.141 119.950 0.082 0.000 2.134 34 F HA -0.116 4.411 4.527 0.000 0.000 0.299 34 F C 2.129 177.971 175.800 0.069 0.000 1.097 34 F CA 1.258 59.297 58.000 0.065 0.000 1.264 34 F CB -0.523 38.519 39.000 0.069 0.000 1.001 34 F HN 0.099 nan 8.300 nan 0.000 0.479 35 L N -0.681 120.701 121.223 0.265 0.000 2.109 35 L HA -0.156 4.184 4.340 0.000 0.000 0.207 35 L C 2.368 179.320 176.870 0.135 0.000 1.086 35 L CA 1.242 56.180 54.840 0.162 0.000 0.760 35 L CB -0.625 41.500 42.059 0.110 0.000 0.910 35 L HN 0.055 nan 8.230 nan 0.000 0.437 36 E N 1.098 121.391 120.200 0.154 0.000 2.153 36 E HA -0.189 4.161 4.350 0.000 0.000 0.194 36 E C 1.950 178.622 176.600 0.120 0.000 0.988 36 E CA 1.359 57.838 56.400 0.131 0.000 0.811 36 E CB -0.042 29.781 29.700 0.204 0.000 0.746 36 E HN 0.361 nan 8.360 nan 0.000 0.466 37 A N -0.829 122.074 122.820 0.138 0.000 2.235 37 A HA 0.349 4.669 4.320 0.000 0.000 0.208 37 A C 1.719 179.370 177.584 0.110 0.000 1.172 37 A CA 0.944 53.054 52.037 0.121 0.000 0.786 37 A CB -0.581 18.501 19.000 0.136 0.000 0.804 37 A HN 0.503 nan 8.150 nan 0.000 0.479 38 G N -2.144 106.719 108.800 0.106 0.000 2.159 38 G HA2 0.129 4.089 3.960 0.000 0.000 0.227 38 G HA3 0.129 4.089 3.960 0.000 0.000 0.227 38 G C 0.452 175.398 174.900 0.076 0.000 0.986 38 G CA 0.146 45.294 45.100 0.079 0.000 0.651 38 G HN 1.593 nan 8.290 nan 0.000 0.523 39 A N 0.115 122.996 122.820 0.102 0.000 2.561 39 A HA 0.519 4.839 4.320 0.000 0.000 0.234 39 A C 1.335 178.947 177.584 0.047 0.000 1.055 39 A CA 1.558 53.633 52.037 0.064 0.000 0.756 39 A CB 0.328 19.369 19.000 0.069 0.000 0.986 39 A HN 0.987 nan 8.150 nan 0.000 0.505 40 E N 1.257 121.469 120.200 0.020 0.000 2.107 40 E HA 0.246 4.597 4.350 0.000 0.000 0.191 40 E C 0.440 177.068 176.600 0.047 0.000 0.982 40 E CA 1.596 58.012 56.400 0.026 0.000 0.809 40 E CB 0.034 29.740 29.700 0.009 0.000 0.756 40 E HN 1.070 nan 8.360 nan 0.000 0.459 41 A N -0.542 122.303 122.820 0.042 0.000 2.612 41 A HA 0.587 4.907 4.320 0.000 0.000 0.293 41 A C -1.726 175.923 177.584 0.108 0.000 1.075 41 A CA -0.832 51.271 52.037 0.110 0.000 0.680 41 A CB 0.935 20.060 19.000 0.209 0.000 1.279 41 A HN 0.109 nan 8.150 nan 0.000 0.411 42 L N 1.189 122.538 121.223 0.210 0.000 2.341 42 L HA 0.523 4.863 4.340 0.000 0.000 0.278 42 L C -1.482 175.677 176.870 0.482 0.000 1.005 42 L CA -0.700 54.285 54.840 0.242 0.000 0.818 42 L CB 1.487 43.640 42.059 0.156 0.000 1.259 42 L HN 0.661 nan 8.230 nan 0.000 0.418 43 Y N 1.422 121.799 120.300 0.128 0.000 2.369 43 Y HA 0.312 4.863 4.550 0.000 0.000 0.337 43 Y C -0.626 175.442 175.900 0.280 0.000 0.961 43 Y CA -1.189 56.947 58.100 0.061 0.000 1.186 43 Y CB 1.210 39.513 38.460 -0.262 0.000 1.139 43 Y HN 0.440 nan 8.280 nan 0.000 0.494 44 W N 3.446 124.854 121.300 0.180 0.000 2.349 44 W HA 0.482 5.142 4.660 0.000 0.000 0.309 44 W C 0.270 176.946 176.519 0.261 0.000 1.083 44 W CA -1.210 56.261 57.345 0.210 0.000 1.224 44 W CB 1.401 31.038 29.460 0.294 0.000 1.256 44 W HN 0.451 nan 8.180 nan 0.000 0.461 45 T N 0.704 115.387 114.554 0.214 0.000 2.949 45 T HA 0.565 4.915 4.350 0.000 0.000 0.287 45 T C -2.089 172.585 174.700 -0.042 0.000 1.034 45 T CA -2.087 60.106 62.100 0.154 0.000 1.018 45 T CB 2.767 71.700 68.868 0.109 0.000 1.135 45 T HN 0.218 nan 8.240 nan 0.000 0.532 46 P HA 0.239 nan 4.420 nan 0.000 0.266 46 P C -0.278 176.943 177.300 -0.132 0.000 1.381 46 P CA -0.227 62.708 63.100 -0.275 0.000 0.940 46 P CB -0.112 31.282 31.700 -0.511 0.000 1.435 47 S N -1.794 113.867 115.700 -0.064 0.000 2.567 47 S HA 0.319 4.789 4.470 0.000 0.000 0.270 47 S C 0.579 175.204 174.600 0.041 0.000 1.152 47 S CA -0.821 57.365 58.200 -0.022 0.000 0.835 47 S CB 0.435 63.629 63.200 -0.010 0.000 1.115 47 S HN -0.155 nan 8.310 nan 0.000 0.459 48 L N 1.045 122.293 121.223 0.042 0.000 2.046 48 L HA -0.075 4.266 4.340 0.000 0.000 0.208 48 L C 2.868 179.867 176.870 0.214 0.000 1.077 48 L CA 2.116 57.043 54.840 0.145 0.000 0.747 48 L CB -0.516 41.574 42.059 0.052 0.000 0.896 48 L HN 0.986 nan 8.230 nan 0.000 0.432 49 E N 0.267 120.539 120.200 0.120 0.000 2.051 49 E HA -0.240 4.110 4.350 0.000 0.000 0.192 49 E C 2.247 178.914 176.600 0.112 0.000 0.991 49 E CA 1.765 58.226 56.400 0.101 0.000 0.799 49 E CB 0.088 29.822 29.700 0.057 0.000 0.748 49 E HN 0.522 nan 8.360 nan 0.000 0.449 50 S N 0.285 116.058 115.700 0.122 0.000 2.402 50 S HA -0.038 4.432 4.470 0.000 0.000 0.229 50 S C 2.186 176.965 174.600 0.298 0.000 1.021 50 S CA 0.840 59.145 58.200 0.176 0.000 0.974 50 S CB -0.164 63.130 63.200 0.158 0.000 0.800 50 S HN 0.377 nan 8.310 nan 0.000 0.484 51 A N 2.179 125.155 122.820 0.260 0.000 1.902 51 A HA 0.165 4.485 4.320 0.000 0.000 0.217 51 A C 2.287 179.982 177.584 0.185 0.000 1.181 51 A CA 1.324 53.526 52.037 0.276 0.000 0.623 51 A CB -0.900 18.278 19.000 0.297 0.000 0.818 51 A HN 0.536 nan 8.150 nan 0.000 0.443 52 L N -0.709 120.568 121.223 0.090 0.000 2.191 52 L HA -0.192 4.148 4.340 0.000 0.000 0.212 52 L C 2.937 179.801 176.870 -0.010 0.000 1.103 52 L CA 0.800 55.610 54.840 -0.051 0.000 0.769 52 L CB -0.454 41.594 42.059 -0.019 0.000 0.908 52 L HN 0.449 nan 8.230 nan 0.000 0.438 53 A N -0.532 122.308 122.820 0.033 0.000 2.070 53 A HA -0.148 4.172 4.320 0.000 0.000 0.220 53 A C 1.759 179.216 177.584 -0.211 0.000 1.159 53 A CA 1.188 53.165 52.037 -0.101 0.000 0.656 53 A CB -0.621 18.287 19.000 -0.153 0.000 0.800 53 A HN 0.385 nan 8.150 nan 0.000 0.453 54 F N 0.380 120.323 119.950 -0.012 0.000 2.797 54 F HA 0.148 4.675 4.527 0.000 0.000 0.302 54 F C 0.923 176.684 175.800 -0.065 0.000 1.130 54 F CA 0.086 58.082 58.000 -0.007 0.000 1.387 54 F CB 0.097 39.123 39.000 0.043 0.000 1.107 54 F HN -0.031 nan 8.300 nan 0.000 0.577 55 K N 1.774 122.182 120.400 0.014 0.000 2.511 55 K HA 0.016 4.336 4.320 0.000 0.000 0.280 55 K C -0.512 176.066 176.600 -0.036 0.000 1.008 55 K CA 0.807 57.067 56.287 -0.045 0.000 1.050 55 K CB 0.284 32.734 32.500 -0.083 0.000 0.889 55 K HN 0.054 nan 8.250 nan 0.000 0.484 56 D N 0.768 121.145 120.400 -0.038 0.000 2.710 56 D HA -0.009 4.631 4.640 0.000 0.000 0.276 56 D C -1.403 174.875 176.300 -0.037 0.000 1.267 56 D CA -0.603 53.378 54.000 -0.033 0.000 0.772 56 D CB 1.144 41.933 40.800 -0.018 0.000 1.299 56 D HN 0.490 nan 8.370 nan 0.000 0.421 57 E N 0.730 120.911 120.200 -0.030 0.000 2.465 57 E HA 0.028 4.378 4.350 0.000 0.000 0.260 57 E C -0.346 176.234 176.600 -0.033 0.000 0.980 57 E CA 0.476 56.859 56.400 -0.029 0.000 0.927 57 E CB 0.207 29.894 29.700 -0.021 0.000 0.934 57 E HN 0.357 nan 8.360 nan 0.000 0.459 58 D N 1.392 121.771 120.400 -0.035 0.000 3.079 58 D HA -0.166 4.475 4.640 0.000 0.000 0.214 58 D C -0.709 175.555 176.300 -0.059 0.000 1.145 58 D CA 0.768 54.744 54.000 -0.039 0.000 0.958 58 D CB -1.200 39.581 40.800 -0.032 0.000 1.117 58 D HN 0.168 nan 8.370 nan 0.000 0.416 59 V N 1.006 120.878 119.914 -0.070 0.000 2.481 59 V HA 0.393 4.513 4.120 0.000 0.000 0.286 59 V C 0.721 176.754 176.094 -0.102 0.000 1.042 59 V CA -0.675 61.564 62.300 -0.101 0.000 0.928 59 V CB 2.198 33.967 31.823 -0.090 0.000 0.986 59 V HN -0.099 nan 8.190 nan 0.000 0.462 60 V N 6.168 126.004 119.914 -0.130 0.000 2.394 60 V HA 0.415 4.535 4.120 0.000 0.000 0.282 60 V C -0.357 175.654 176.094 -0.139 0.000 1.031 60 V CA -0.603 61.627 62.300 -0.118 0.000 0.881 60 V CB 1.509 33.260 31.823 -0.121 0.000 0.982 60 V HN 0.528 nan 8.190 nan 0.000 0.451 61 L N 4.800 125.955 121.223 -0.114 0.000 2.272 61 L HA 0.819 5.159 4.340 0.000 0.000 0.289 61 L C 0.280 177.220 176.870 0.118 0.000 1.032 61 L CA 0.124 54.890 54.840 -0.124 0.000 0.810 61 L CB 1.301 43.083 42.059 -0.462 0.000 1.205 61 L HN 0.813 nan 8.230 nan 0.000 0.422 62 A N 2.141 125.106 122.820 0.242 0.000 2.435 62 A HA 1.016 5.336 4.320 0.000 0.000 0.304 62 A C -0.168 177.599 177.584 0.304 0.000 1.064 62 A CA 0.144 52.376 52.037 0.324 0.000 0.727 62 A CB 1.803 20.970 19.000 0.279 0.000 1.284 62 A HN 0.879 nan 8.150 nan 0.000 0.415 63 G N 0.277 109.134 108.800 0.095 0.000 2.317 63 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 63 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 63 G C -1.630 173.103 174.900 -0.279 0.000 1.287 63 G CA 0.115 45.122 45.100 -0.155 0.000 0.850 63 G HN 1.654 nan 8.290 nan 0.000 0.515 64 E N -1.718 118.294 120.200 -0.314 0.000 2.401 64 E HA 0.691 5.041 4.350 0.000 0.000 0.280 64 E C -0.750 175.704 176.600 -0.242 0.000 1.039 64 E CA -0.488 55.754 56.400 -0.263 0.000 0.814 64 E CB 1.450 31.052 29.700 -0.163 0.000 1.275 64 E HN 1.143 nan 8.360 nan 0.000 0.448 65 T N -1.577 112.858 114.554 -0.199 0.000 2.886 65 T HA 0.606 4.956 4.350 0.000 0.000 0.292 65 T C 0.830 175.465 174.700 -0.108 0.000 1.012 65 T CA -0.522 61.491 62.100 -0.145 0.000 0.982 65 T CB 1.307 70.095 68.868 -0.133 0.000 1.018 65 T HN 1.698 nan 8.240 nan 0.000 0.451 66 G N 1.091 109.839 108.800 -0.086 0.000 2.233 66 G HA2 0.104 4.064 3.960 0.000 0.000 0.270 66 G HA3 0.104 4.064 3.960 0.000 0.000 0.270 66 G C 1.292 176.151 174.900 -0.069 0.000 1.011 66 G CA 0.838 45.898 45.100 -0.067 0.000 0.762 66 G HN 2.497 nan 8.290 nan 0.000 0.511 67 G N -1.972 106.779 108.800 -0.082 0.000 2.212 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.266 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.266 67 G C 0.431 175.281 174.900 -0.083 0.000 0.978 67 G CA 0.774 45.826 45.100 -0.079 0.000 0.632 67 G HN 1.384 nan 8.290 nan 0.000 0.537 68 L N 0.424 121.594 121.223 -0.088 0.000 2.322 68 L HA 0.468 4.808 4.340 0.000 0.000 0.279 68 L C 0.933 177.737 176.870 -0.109 0.000 1.036 68 L CA -0.990 53.800 54.840 -0.082 0.000 0.807 68 L CB 1.506 43.525 42.059 -0.066 0.000 1.226 68 L HN 0.135 nan 8.230 nan 0.000 0.433 69 K N 3.245 123.593 120.400 -0.086 0.000 2.484 69 K HA 0.117 4.437 4.320 0.000 0.000 0.280 69 K C -2.291 174.243 176.600 -0.110 0.000 1.013 69 K CA -1.039 55.191 56.287 -0.095 0.000 1.029 69 K CB 0.556 33.046 32.500 -0.017 0.000 0.902 69 K HN 0.220 nan 8.250 nan 0.000 0.481 70 P HA 0.099 nan 4.420 nan 0.000 0.274 70 P C -2.279 175.055 177.300 0.057 0.000 1.231 70 P CA -1.362 61.651 63.100 -0.146 0.000 0.790 70 P CB 0.560 32.028 31.700 -0.387 0.000 0.951 71 P HA -0.136 nan 4.420 nan 0.000 0.216 71 P C 0.883 178.266 177.300 0.137 0.000 1.153 71 P CA 1.671 64.824 63.100 0.088 0.000 0.858 71 P CB 0.004 31.738 31.700 0.056 0.000 0.789 72 R N -2.566 118.064 120.500 0.218 0.000 2.313 72 R HA 0.137 4.477 4.340 0.000 0.000 0.199 72 R C 0.193 176.573 176.300 0.132 0.000 0.958 72 R CA -0.039 56.156 56.100 0.158 0.000 1.047 72 R CB -0.259 30.110 30.300 0.116 0.000 0.955 72 R HN 0.202 nan 8.270 nan 0.000 0.481 73 F N 0.411 120.362 119.950 0.001 0.000 2.378 73 F HA 0.127 4.654 4.527 0.000 0.000 0.325 73 F C 1.508 177.312 175.800 0.006 0.000 1.097 73 F CA -1.096 56.906 58.000 0.003 0.000 1.079 73 F CB 0.815 39.816 39.000 0.002 0.000 1.240 73 F HN -0.177 nan 8.300 nan 0.000 0.519 74 D N 0.866 121.339 120.400 0.122 0.000 2.162 74 D HA 0.043 4.683 4.640 0.000 0.000 0.203 74 D C 0.336 176.708 176.300 0.119 0.000 0.967 74 D CA 1.434 55.485 54.000 0.084 0.000 0.840 74 D CB 0.351 41.173 40.800 0.036 0.000 0.972 74 D HN 0.182 nan 8.370 nan 0.000 0.482 75 L N -0.829 120.498 121.223 0.174 0.000 2.376 75 L HA 0.500 4.840 4.340 0.000 0.000 0.258 75 L C 0.865 177.825 176.870 0.150 0.000 1.013 75 L CA -0.986 53.948 54.840 0.157 0.000 0.822 75 L CB 2.413 44.605 42.059 0.220 0.000 1.388 75 L HN -0.108 nan 8.230 nan 0.000 0.413 76 G N -0.577 108.266 108.800 0.072 0.000 2.666 76 G HA2 0.041 4.001 3.960 0.000 0.000 0.207 76 G HA3 0.041 4.001 3.960 0.000 0.000 0.207 76 G C 0.020 174.931 174.900 0.019 0.000 1.481 76 G CA -0.064 45.042 45.100 0.010 0.000 1.071 76 G HN 0.591 nan 8.290 nan 0.000 0.572 77 N N -0.829 117.846 118.700 -0.041 0.000 2.328 77 N HA 0.126 4.866 4.740 0.000 0.000 0.247 77 N C 0.108 175.549 175.510 -0.115 0.000 1.165 77 N CA -0.260 52.760 53.050 -0.050 0.000 0.873 77 N CB 0.305 38.751 38.487 -0.068 0.000 1.125 77 N HN 0.280 nan 8.380 nan 0.000 0.513 78 S N 0.707 116.317 115.700 -0.150 0.000 2.505 78 S HA 0.260 4.731 4.470 0.000 0.000 0.276 78 S C -1.391 172.968 174.600 -0.403 0.000 1.274 78 S CA -1.249 56.808 58.200 -0.237 0.000 1.053 78 S CB 0.904 63.981 63.200 -0.205 0.000 0.919 78 S HN 0.197 nan 8.310 nan 0.000 0.490 79 P HA -0.013 nan 4.420 nan 0.000 0.225 79 P C 0.969 177.561 177.300 -1.181 0.000 1.156 79 P CA 0.619 63.201 63.100 -0.862 0.000 0.787 79 P CB 0.178 31.344 31.700 -0.889 0.000 0.802 80 R N 0.566 120.460 120.500 -1.011 0.000 2.066 80 R HA -0.069 4.271 4.340 0.000 0.000 0.232 80 R C 2.350 178.402 176.300 -0.413 0.000 1.131 80 R CA 1.312 56.991 56.100 -0.702 0.000 0.955 80 R CB -0.503 29.579 30.300 -0.363 0.000 0.851 80 R HN 0.311 nan 8.270 nan 0.000 0.432 81 E N 0.586 120.579 120.200 -0.345 0.000 2.150 81 E HA -0.116 4.234 4.350 0.000 0.000 0.193 81 E C 2.012 178.447 176.600 -0.276 0.000 0.985 81 E CA 0.893 57.159 56.400 -0.223 0.000 0.814 81 E CB -0.029 29.580 29.700 -0.151 0.000 0.752 81 E HN 0.348 nan 8.360 nan 0.000 0.466 82 A N 1.314 123.819 122.820 -0.524 0.000 1.902 82 A HA -0.159 4.162 4.320 0.000 0.000 0.217 82 A C 2.155 179.464 177.584 -0.458 0.000 1.181 82 A CA 0.933 52.447 52.037 -0.872 0.000 0.623 82 A CB -0.459 17.500 19.000 -1.734 0.000 0.818 82 A HN 0.224 nan 8.150 nan 0.000 0.443 83 L N 0.718 121.719 121.223 -0.369 0.000 2.141 83 L HA -0.077 4.263 4.340 0.000 0.000 0.209 83 L C 2.302 179.146 176.870 -0.044 0.000 1.094 83 L CA 2.487 57.248 54.840 -0.133 0.000 0.763 83 L CB -0.302 41.720 42.059 -0.061 0.000 0.908 83 L HN 0.450 nan 8.230 nan 0.000 0.437 84 S N -1.343 114.314 115.700 -0.070 0.000 2.577 84 S HA 0.469 4.939 4.470 0.000 0.000 0.219 84 S C 0.918 175.524 174.600 0.010 0.000 0.962 84 S CA -0.139 58.052 58.200 -0.016 0.000 0.921 84 S CB -0.465 62.721 63.200 -0.024 0.000 0.789 84 S HN 0.378 nan 8.310 nan 0.000 0.497 85 A N 1.432 124.269 122.820 0.029 0.000 2.366 85 A HA 0.413 4.733 4.320 0.000 0.000 0.249 85 A C 0.304 177.945 177.584 0.096 0.000 1.084 85 A CA -0.484 51.606 52.037 0.089 0.000 0.794 85 A CB 0.164 19.289 19.000 0.208 0.000 1.034 85 A HN 0.526 nan 8.150 nan 0.000 0.491 86 Q N 0.665 120.513 119.800 0.080 0.000 2.678 86 Q HA 0.315 4.656 4.340 0.000 0.000 0.222 86 Q C 0.439 176.477 176.000 0.063 0.000 1.281 86 Q CA -0.104 55.734 55.803 0.059 0.000 0.994 86 Q CB 0.384 29.145 28.738 0.039 0.000 1.452 86 Q HN 0.725 nan 8.270 nan 0.000 0.570 87 V N -2.186 117.776 119.914 0.081 0.000 3.382 87 V HA 0.417 4.537 4.120 0.000 0.000 0.296 87 V C 0.635 176.759 176.094 0.050 0.000 1.529 87 V CA -0.303 62.036 62.300 0.066 0.000 1.048 87 V CB 0.315 32.215 31.823 0.128 0.000 0.878 87 V HN 0.429 nan 8.190 nan 0.000 0.442 88 A N 1.411 124.263 122.820 0.053 0.000 2.566 88 A HA 0.454 4.774 4.320 0.000 0.000 0.245 88 A C 1.757 179.356 177.584 0.024 0.000 1.056 88 A CA 1.118 53.181 52.037 0.043 0.000 0.757 88 A CB -0.937 18.087 19.000 0.039 0.000 0.979 88 A HN 2.146 nan 8.150 nan 0.000 0.508 89 G N 2.305 111.118 108.800 0.021 0.000 2.168 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 89 G C 0.385 175.281 174.900 -0.008 0.000 0.977 89 G CA 0.953 46.058 45.100 0.009 0.000 0.659 89 G HN 0.975 nan 8.290 nan 0.000 0.533 90 R N -1.091 119.398 120.500 -0.019 0.000 2.758 90 R HA 0.652 4.992 4.340 0.000 0.000 0.265 90 R C -0.088 176.158 176.300 -0.091 0.000 1.016 90 R CA -0.886 55.182 56.100 -0.053 0.000 1.040 90 R CB 1.829 32.096 30.300 -0.055 0.000 1.152 90 R HN 0.048 nan 8.270 nan 0.000 0.503 91 V N 2.307 122.130 119.914 -0.151 0.000 2.461 91 V HA 0.188 4.308 4.120 0.000 0.000 0.275 91 V C -0.235 175.701 176.094 -0.262 0.000 1.047 91 V CA -0.410 61.738 62.300 -0.255 0.000 0.955 91 V CB 1.528 33.076 31.823 -0.459 0.000 0.988 91 V HN 0.396 nan 8.190 nan 0.000 0.471 92 V N 6.227 125.983 119.914 -0.263 0.000 2.370 92 V HA 0.384 4.504 4.120 0.000 0.000 0.283 92 V C -0.049 175.924 176.094 -0.202 0.000 1.023 92 V CA -0.550 61.547 62.300 -0.339 0.000 0.857 92 V CB 1.763 33.179 31.823 -0.677 0.000 0.985 92 V HN 0.597 nan 8.190 nan 0.000 0.443 93 V N 6.821 126.642 119.914 -0.154 0.000 2.407 93 V HA 0.531 4.651 4.120 0.000 0.000 0.278 93 V C 0.047 176.161 176.094 0.032 0.000 1.037 93 V CA -0.248 62.034 62.300 -0.030 0.000 0.900 93 V CB 1.451 33.246 31.823 -0.047 0.000 0.983 93 V HN 0.830 nan 8.190 nan 0.000 0.459 94 M N 3.581 123.232 119.600 0.085 0.000 2.464 94 M HA 0.543 5.024 4.480 0.000 0.000 0.308 94 M C -0.575 175.641 176.300 -0.139 0.000 1.127 94 M CA -0.261 55.033 55.300 -0.010 0.000 0.913 94 M CB 2.424 34.968 32.600 -0.093 0.000 1.689 94 M HN 0.591 nan 8.290 nan 0.000 0.445 95 S N 1.508 117.149 115.700 -0.098 0.000 2.614 95 S HA 0.800 5.270 4.470 0.000 0.000 0.288 95 S C -0.785 173.669 174.600 -0.244 0.000 1.137 95 S CA -0.459 57.639 58.200 -0.170 0.000 0.992 95 S CB 1.218 64.404 63.200 -0.024 0.000 1.026 95 S HN 0.821 nan 8.310 nan 0.000 0.486 96 T N 1.133 115.501 114.554 -0.311 0.000 2.887 96 T HA 0.478 4.828 4.350 0.000 0.000 0.292 96 T C 1.136 175.719 174.700 -0.195 0.000 1.087 96 T CA -0.424 61.522 62.100 -0.257 0.000 1.009 96 T CB 0.852 69.552 68.868 -0.280 0.000 1.203 96 T HN 0.367 nan 8.240 nan 0.000 0.518 97 T N 1.342 115.807 114.554 -0.149 0.000 2.708 97 T HA -0.060 4.290 4.350 0.000 0.000 0.266 97 T C 1.484 176.134 174.700 -0.084 0.000 1.037 97 T CA 1.482 63.518 62.100 -0.106 0.000 1.146 97 T CB -0.311 68.506 68.868 -0.086 0.000 0.865 97 T HN 0.660 nan 8.240 nan 0.000 0.435 98 N N -0.063 118.589 118.700 -0.080 0.000 2.606 98 N HA 0.123 4.864 4.740 0.000 0.000 0.208 98 N C 2.247 177.740 175.510 -0.029 0.000 1.046 98 N CA 0.820 53.846 53.050 -0.041 0.000 0.891 98 N CB -0.659 37.816 38.487 -0.021 0.000 1.344 98 N HN 0.388 nan 8.380 nan 0.000 0.437 99 G N 1.455 110.223 108.800 -0.054 0.000 2.421 99 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 99 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 99 G C 1.648 176.540 174.900 -0.013 0.000 1.171 99 G CA 2.099 47.203 45.100 0.006 0.000 0.775 99 G HN 0.468 nan 8.290 nan 0.000 0.543 100 T N -0.578 113.768 114.554 -0.347 0.000 2.867 100 T HA 0.020 4.370 4.350 0.000 0.000 0.268 100 T C 2.163 176.949 174.700 0.143 0.000 1.057 100 T CA 1.468 63.390 62.100 -0.296 0.000 1.136 100 T CB -0.177 68.316 68.868 -0.625 0.000 0.874 100 T HN 0.360 nan 8.240 nan 0.000 0.466 101 K N 1.437 121.866 120.400 0.048 0.000 2.103 101 K HA 0.255 4.575 4.320 0.000 0.000 0.204 101 K C 2.801 179.502 176.600 0.168 0.000 1.052 101 K CA 0.986 57.331 56.287 0.096 0.000 0.945 101 K CB -0.393 32.114 32.500 0.011 0.000 0.722 101 K HN 0.431 nan 8.250 nan 0.000 0.443 102 A N 1.724 124.629 122.820 0.142 0.000 1.933 102 A HA -0.115 4.205 4.320 0.000 0.000 0.218 102 A C 2.394 180.085 177.584 0.178 0.000 1.175 102 A CA 1.804 53.924 52.037 0.140 0.000 0.628 102 A CB -0.661 18.404 19.000 0.109 0.000 0.814 102 A HN 0.319 nan 8.150 nan 0.000 0.444 103 A N -1.253 121.734 122.820 0.279 0.000 1.902 103 A HA -0.192 4.128 4.320 0.000 0.000 0.217 103 A C 2.055 179.760 177.584 0.200 0.000 1.181 103 A CA 1.507 53.717 52.037 0.289 0.000 0.623 103 A CB -0.946 18.370 19.000 0.527 0.000 0.818 103 A HN 0.685 nan 8.150 nan 0.000 0.443 104 H N -0.613 118.579 119.070 0.203 0.000 2.387 104 H HA -0.069 4.487 4.556 0.000 0.000 0.299 104 H C 2.550 177.941 175.328 0.106 0.000 1.090 104 H CA 1.396 57.528 56.048 0.140 0.000 1.332 104 H CB -0.137 29.694 29.762 0.114 0.000 1.386 104 H HN 0.547 nan 8.280 nan 0.000 0.516 105 A N 1.089 124.036 122.820 0.213 0.000 1.902 105 A HA -0.083 4.237 4.320 0.000 0.000 0.217 105 A C 2.680 180.371 177.584 0.179 0.000 1.181 105 A CA 1.554 53.693 52.037 0.170 0.000 0.623 105 A CB -0.718 18.373 19.000 0.153 0.000 0.818 105 A HN 0.430 nan 8.150 nan 0.000 0.443 106 A N -0.197 122.691 122.820 0.112 0.000 1.898 106 A HA 0.223 4.544 4.320 0.000 0.000 0.216 106 A C 2.400 180.032 177.584 0.080 0.000 1.181 106 A CA 1.800 53.854 52.037 0.028 0.000 0.620 106 A CB -0.920 17.962 19.000 -0.196 0.000 0.819 106 A HN 1.101 nan 8.150 nan 0.000 0.442 107 A N -0.442 122.402 122.820 0.040 0.000 2.172 107 A HA -0.090 4.230 4.320 0.000 0.000 0.216 107 A C 2.086 179.683 177.584 0.021 0.000 1.154 107 A CA 1.361 53.395 52.037 -0.005 0.000 0.701 107 A CB -0.541 18.406 19.000 -0.088 0.000 0.789 107 A HN 0.583 nan 8.150 nan 0.000 0.465 108 R N -0.116 120.428 120.500 0.073 0.000 2.120 108 R HA -0.129 4.211 4.340 0.000 0.000 0.234 108 R C 1.759 178.098 176.300 0.065 0.000 1.123 108 R CA 2.140 58.283 56.100 0.071 0.000 0.975 108 R CB -0.114 30.242 30.300 0.094 0.000 0.866 108 R HN 0.608 nan 8.270 nan 0.000 0.446 109 T N -4.105 110.509 114.554 0.100 0.000 2.966 109 T HA 0.418 4.768 4.350 0.000 0.000 0.254 109 T C 0.459 175.212 174.700 0.089 0.000 0.961 109 T CA 0.042 62.194 62.100 0.087 0.000 0.915 109 T CB 0.312 69.236 68.868 0.094 0.000 1.186 109 T HN 0.209 nan 8.240 nan 0.000 0.505 110 A N 1.860 124.750 122.820 0.117 0.000 2.445 110 A HA 0.431 4.751 4.320 0.000 0.000 0.242 110 A C 1.301 178.872 177.584 -0.023 0.000 1.075 110 A CA -0.265 51.823 52.037 0.084 0.000 0.777 110 A CB 0.365 19.399 19.000 0.056 0.000 1.013 110 A HN 0.405 nan 8.150 nan 0.000 0.493 111 K N 0.103 120.464 120.400 -0.065 0.000 2.103 111 K HA -0.014 4.307 4.320 0.000 0.000 0.204 111 K C -0.095 176.225 176.600 -0.467 0.000 1.052 111 K CA 1.048 57.178 56.287 -0.261 0.000 0.945 111 K CB -0.058 32.274 32.500 -0.279 0.000 0.722 111 K HN 0.798 nan 8.250 nan 0.000 0.443 112 H N -0.866 118.200 119.070 -0.007 0.000 2.806 112 H HA 0.316 4.872 4.556 0.000 0.000 0.367 112 H C -1.222 174.092 175.328 -0.023 0.000 1.136 112 H CA -0.733 55.302 56.048 -0.022 0.000 1.178 112 H CB 2.066 31.820 29.762 -0.013 0.000 1.718 112 H HN -0.266 nan 8.280 nan 0.000 0.540 113 V N 4.219 124.187 119.914 0.090 0.000 2.483 113 V HA 0.282 4.403 4.120 0.000 0.000 0.297 113 V C -0.721 175.457 176.094 0.140 0.000 1.027 113 V CA -0.655 61.691 62.300 0.077 0.000 0.855 113 V CB 1.757 33.616 31.823 0.061 0.000 0.995 113 V HN 0.361 nan 8.190 nan 0.000 0.424 114 L N 5.335 126.606 121.223 0.081 0.000 2.354 114 L HA 0.620 4.960 4.340 0.000 0.000 0.269 114 L C -0.419 176.417 176.870 -0.056 0.000 1.005 114 L CA -0.363 54.501 54.840 0.040 0.000 0.819 114 L CB 1.976 44.035 42.059 -0.001 0.000 1.311 114 L HN 0.436 nan 8.230 nan 0.000 0.423 115 L N 2.609 123.726 121.223 -0.177 0.000 2.265 115 L HA 0.816 5.156 4.340 0.000 0.000 0.289 115 L C -0.045 176.741 176.870 -0.139 0.000 1.033 115 L CA -0.461 54.211 54.840 -0.280 0.000 0.814 115 L CB 1.288 42.970 42.059 -0.629 0.000 1.203 115 L HN 0.744 nan 8.230 nan 0.000 0.423 116 A N 2.912 125.686 122.820 -0.076 0.000 2.356 116 A HA 0.937 5.257 4.320 0.000 0.000 0.323 116 A C -0.325 177.264 177.584 0.007 0.000 1.119 116 A CA -0.373 51.644 52.037 -0.035 0.000 0.790 116 A CB 1.846 20.826 19.000 -0.033 0.000 1.273 116 A HN 0.700 nan 8.150 nan 0.000 0.452 117 S N 0.168 115.884 115.700 0.027 0.000 2.643 117 S HA 0.513 4.983 4.470 0.000 0.000 0.270 117 S C 0.436 175.073 174.600 0.062 0.000 1.166 117 S CA -0.634 57.608 58.200 0.070 0.000 0.815 117 S CB 0.193 63.472 63.200 0.131 0.000 1.139 117 S HN 0.533 nan 8.310 nan 0.000 0.472 118 L N -0.040 121.236 121.223 0.089 0.000 2.046 118 L HA -0.062 4.278 4.340 0.000 0.000 0.208 118 L C 2.420 179.316 176.870 0.044 0.000 1.077 118 L CA 1.848 56.730 54.840 0.070 0.000 0.747 118 L CB -0.650 41.474 42.059 0.109 0.000 0.896 118 L HN 0.851 nan 8.230 nan 0.000 0.432 119 Y N 2.413 122.679 120.300 -0.058 0.000 2.151 119 Y HA -0.282 4.269 4.550 0.000 0.000 0.284 119 Y C 1.997 177.831 175.900 -0.109 0.000 1.166 119 Y CA 1.904 59.945 58.100 -0.099 0.000 1.163 119 Y CB -0.254 38.190 38.460 -0.027 0.000 0.974 119 Y HN 0.447 nan 8.280 nan 0.000 0.511 120 N N -0.157 118.470 118.700 -0.121 0.000 2.338 120 N HA 0.228 4.968 4.740 0.000 0.000 0.251 120 N C 1.002 176.412 175.510 -0.166 0.000 1.199 120 N CA 0.506 53.422 53.050 -0.225 0.000 0.879 120 N CB -0.526 37.864 38.487 -0.162 0.000 1.159 120 N HN 0.287 nan 8.380 nan 0.000 0.514 121 A N 0.790 123.512 122.820 -0.162 0.000 1.883 121 A HA -0.197 4.123 4.320 0.000 0.000 0.217 121 A C 1.809 179.308 177.584 -0.142 0.000 1.186 121 A CA 1.443 53.410 52.037 -0.117 0.000 0.624 121 A CB -1.077 17.889 19.000 -0.057 0.000 0.822 121 A HN 0.622 nan 8.150 nan 0.000 0.444 122 H N -1.104 117.741 119.070 -0.375 0.000 2.363 122 H HA 0.068 4.624 4.556 0.000 0.000 0.301 122 H C 2.530 177.598 175.328 -0.433 0.000 1.074 122 H CA 0.532 56.169 56.048 -0.685 0.000 1.354 122 H CB 0.010 29.412 29.762 -0.600 0.000 1.397 122 H HN 0.572 nan 8.280 nan 0.000 0.516 123 A N 1.310 124.051 122.820 -0.131 0.000 1.933 123 A HA -0.107 4.213 4.320 0.000 0.000 0.218 123 A C 2.527 180.056 177.584 -0.091 0.000 1.175 123 A CA 1.326 53.305 52.037 -0.097 0.000 0.628 123 A CB -0.712 18.230 19.000 -0.097 0.000 0.814 123 A HN 0.458 nan 8.150 nan 0.000 0.444 124 A N -0.174 122.585 122.820 -0.102 0.000 1.897 124 A HA 0.239 4.559 4.320 0.000 0.000 0.215 124 A C 2.504 180.048 177.584 -0.067 0.000 1.181 124 A CA 1.852 53.843 52.037 -0.076 0.000 0.620 124 A CB -1.001 17.957 19.000 -0.070 0.000 0.821 124 A HN 1.004 nan 8.150 nan 0.000 0.443 125 A N -0.035 122.729 122.820 -0.092 0.000 1.902 125 A HA -0.169 4.151 4.320 0.000 0.000 0.217 125 A C 2.235 179.822 177.584 0.005 0.000 1.181 125 A CA 1.585 53.595 52.037 -0.044 0.000 0.623 125 A CB -0.462 18.509 19.000 -0.047 0.000 0.818 125 A HN 0.551 nan 8.150 nan 0.000 0.443 126 R N -1.236 119.256 120.500 -0.012 0.000 2.081 126 R HA -0.095 4.245 4.340 0.000 0.000 0.235 126 R C 2.095 178.399 176.300 0.007 0.000 1.131 126 R CA 1.416 57.544 56.100 0.046 0.000 0.960 126 R CB -0.528 29.803 30.300 0.051 0.000 0.856 126 R HN 0.476 nan 8.270 nan 0.000 0.436 127 L N 0.699 121.907 121.223 -0.024 0.000 2.093 127 L HA -0.057 4.283 4.340 0.000 0.000 0.208 127 L C 2.211 179.045 176.870 -0.060 0.000 1.085 127 L CA 1.783 56.596 54.840 -0.044 0.000 0.755 127 L CB -0.554 41.475 42.059 -0.050 0.000 0.904 127 L HN 0.134 nan 8.230 nan 0.000 0.435 128 A N -0.443 122.351 122.820 -0.043 0.000 1.877 128 A HA -0.250 4.070 4.320 0.000 0.000 0.216 128 A C 2.457 180.022 177.584 -0.031 0.000 1.186 128 A CA 1.779 53.792 52.037 -0.041 0.000 0.620 128 A CB -0.589 18.400 19.000 -0.018 0.000 0.822 128 A HN 0.440 nan 8.150 nan 0.000 0.443 129 R N 0.113 120.609 120.500 -0.006 0.000 2.096 129 R HA -0.121 4.219 4.340 0.000 0.000 0.235 129 R C 2.094 178.386 176.300 -0.012 0.000 1.127 129 R CA 1.872 57.974 56.100 0.004 0.000 0.968 129 R CB -0.434 29.884 30.300 0.031 0.000 0.861 129 R HN 0.726 nan 8.270 nan 0.000 0.440 130 E N -0.151 120.035 120.200 -0.024 0.000 2.110 130 E HA -0.168 4.182 4.350 0.000 0.000 0.193 130 E C 1.559 178.117 176.600 -0.070 0.000 0.988 130 E CA 1.263 57.641 56.400 -0.035 0.000 0.804 130 E CB -0.013 29.665 29.700 -0.036 0.000 0.745 130 E HN 0.409 nan 8.360 nan 0.000 0.458 131 L N 0.529 121.674 121.223 -0.130 0.000 2.341 131 L HA 0.169 4.509 4.340 0.000 0.000 0.214 131 L C 1.222 178.017 176.870 -0.125 0.000 1.115 131 L CA -0.014 54.680 54.840 -0.244 0.000 0.820 131 L CB -0.118 41.588 42.059 -0.587 0.000 0.944 131 L HN 0.049 nan 8.230 nan 0.000 0.452 132 A N 0.148 122.941 122.820 -0.045 0.000 2.407 132 A HA 0.353 4.673 4.320 0.000 0.000 0.248 132 A C 1.084 178.689 177.584 0.035 0.000 1.082 132 A CA 0.452 52.506 52.037 0.028 0.000 0.785 132 A CB 0.330 19.347 19.000 0.028 0.000 1.020 132 A HN 0.343 nan 8.150 nan 0.000 0.489 133 T N -2.213 112.375 114.554 0.055 0.000 2.989 133 T HA 0.158 4.508 4.350 0.000 0.000 0.250 133 T C 0.905 175.627 174.700 0.037 0.000 0.981 133 T CA 0.701 62.826 62.100 0.043 0.000 0.980 133 T CB -0.094 68.803 68.868 0.049 0.000 1.133 133 T HN 0.792 nan 8.240 nan 0.000 0.489 134 E N 0.430 120.656 120.200 0.044 0.000 2.467 134 E HA 0.340 4.690 4.350 0.000 0.000 0.213 134 E C 0.398 177.022 176.600 0.040 0.000 0.823 134 E CA -0.352 56.070 56.400 0.037 0.000 1.233 134 E CB 0.771 30.492 29.700 0.034 0.000 1.233 134 E HN 0.492 nan 8.360 nan 0.000 0.585 135 E N 0.710 120.942 120.200 0.052 0.000 2.354 135 E HA 0.348 4.699 4.350 0.000 0.000 0.283 135 E C -1.910 174.729 176.600 0.064 0.000 0.938 135 E CA -0.740 55.694 56.400 0.056 0.000 0.777 135 E CB 2.676 32.416 29.700 0.067 0.000 1.222 135 E HN 0.009 nan 8.360 nan 0.000 0.423 136 V N 2.601 122.546 119.914 0.052 0.000 2.357 136 V HA 0.717 4.837 4.120 0.000 0.000 0.284 136 V C -0.103 176.024 176.094 0.056 0.000 1.018 136 V CA -0.342 61.987 62.300 0.047 0.000 0.841 136 V CB 1.013 32.851 31.823 0.025 0.000 0.991 136 V HN 0.726 nan 8.190 nan 0.000 0.437 137 A N 6.200 129.062 122.820 0.071 0.000 2.325 137 A HA 0.925 5.245 4.320 0.000 0.000 0.333 137 A C -0.745 176.850 177.584 0.019 0.000 1.155 137 A CA -0.591 51.499 52.037 0.089 0.000 0.814 137 A CB 0.906 20.041 19.000 0.225 0.000 1.206 137 A HN 0.764 nan 8.150 nan 0.000 0.482 138 I N 1.994 122.578 120.570 0.023 0.000 2.418 138 I HA 0.274 4.444 4.170 0.000 0.000 0.287 138 I C -1.003 175.113 176.117 -0.003 0.000 1.008 138 I CA -0.602 60.693 61.300 -0.008 0.000 1.104 138 I CB 1.803 39.803 38.000 0.001 0.000 1.264 138 I HN 0.526 nan 8.210 nan 0.000 0.438 139 L N 7.734 128.925 121.223 -0.054 0.000 2.262 139 L HA 0.473 4.813 4.340 0.000 0.000 0.288 139 L C -0.584 176.291 176.870 0.009 0.000 1.035 139 L CA -0.076 54.745 54.840 -0.030 0.000 0.820 139 L CB 0.700 42.671 42.059 -0.146 0.000 1.204 139 L HN 0.626 nan 8.230 nan 0.000 0.424 140 C N 4.789 124.111 119.300 0.037 0.000 2.415 140 C HA 0.522 4.982 4.460 0.000 0.000 0.369 140 C C 1.853 176.871 174.990 0.047 0.000 1.279 140 C CA -0.024 59.019 59.018 0.041 0.000 1.886 140 C CB 0.120 27.887 27.740 0.045 0.000 2.468 140 C HN 1.027 nan 8.230 nan 0.000 0.553 141 A N 3.449 126.298 122.820 0.048 0.000 1.969 141 A HA 0.390 4.710 4.320 0.000 0.000 0.218 141 A C 1.575 179.181 177.584 0.036 0.000 1.169 141 A CA 1.504 53.569 52.037 0.047 0.000 0.635 141 A CB -1.080 17.950 19.000 0.049 0.000 0.810 141 A HN 1.902 nan 8.150 nan 0.000 0.445 142 G N -0.868 107.951 108.800 0.032 0.000 2.601 142 G HA2 -0.274 3.687 3.960 0.000 0.000 0.261 142 G HA3 -0.274 3.687 3.960 0.000 0.000 0.261 142 G C -0.033 174.876 174.900 0.014 0.000 1.289 142 G CA 0.437 45.552 45.100 0.025 0.000 0.920 142 G HN 1.031 nan 8.290 nan 0.000 0.571 143 K N 0.441 120.847 120.400 0.010 0.000 2.615 143 K HA 0.460 4.780 4.320 0.000 0.000 0.249 143 K C -0.007 176.594 176.600 0.002 0.000 0.977 143 K CA 0.061 56.349 56.287 0.001 0.000 0.833 143 K CB 0.671 33.168 32.500 -0.005 0.000 1.208 143 K HN 0.778 nan 8.250 nan 0.000 0.443 144 E N 2.545 122.745 120.200 -0.000 0.000 2.199 144 E HA -0.282 4.068 4.350 0.000 0.000 0.208 144 E C 0.466 177.070 176.600 0.006 0.000 1.310 144 E CA 0.951 57.351 56.400 -0.000 0.000 0.709 144 E CB -1.355 28.342 29.700 -0.005 0.000 1.127 144 E HN 1.124 nan 8.360 nan 0.000 0.354 145 G N -0.032 108.775 108.800 0.012 0.000 2.179 145 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 145 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 145 G C 0.175 175.087 174.900 0.019 0.000 0.977 145 G CA 0.470 45.580 45.100 0.017 0.000 0.641 145 G HN 0.327 nan 8.290 nan 0.000 0.533 146 R N 0.064 120.574 120.500 0.017 0.000 2.670 146 R HA 0.715 5.055 4.340 0.000 0.000 0.289 146 R C 0.378 176.691 176.300 0.022 0.000 0.965 146 R CA -0.127 55.984 56.100 0.019 0.000 0.899 146 R CB 1.738 32.046 30.300 0.014 0.000 1.173 146 R HN 0.493 nan 8.270 nan 0.000 0.456 147 A N 1.253 124.089 122.820 0.027 0.000 2.407 147 A HA 0.524 4.844 4.320 0.000 0.000 0.248 147 A C 0.205 177.805 177.584 0.027 0.000 1.082 147 A CA -0.100 51.956 52.037 0.031 0.000 0.785 147 A CB 0.578 19.600 19.000 0.037 0.000 1.020 147 A HN 0.771 nan 8.150 nan 0.000 0.489 148 G N 0.406 109.222 108.800 0.028 0.000 2.372 148 G HA2 0.455 4.415 3.960 0.000 0.000 0.323 148 G HA3 0.455 4.415 3.960 0.000 0.000 0.323 148 G C 0.500 175.417 174.900 0.028 0.000 1.152 148 G CA -0.408 44.704 45.100 0.020 0.000 0.906 148 G HN 0.870 nan 8.290 nan 0.000 0.460 149 L N 1.919 123.150 121.223 0.013 0.000 2.083 149 L HA -0.072 4.268 4.340 0.000 0.000 0.209 149 L C 2.445 179.329 176.870 0.022 0.000 1.083 149 L CA 2.633 57.480 54.840 0.012 0.000 0.752 149 L CB -0.233 41.798 42.059 -0.046 0.000 0.899 149 L HN 0.695 nan 8.230 nan 0.000 0.433 150 D N -1.692 118.708 120.400 0.001 0.000 2.117 150 D HA -0.211 4.429 4.640 0.000 0.000 0.198 150 D C 1.533 177.888 176.300 0.092 0.000 0.982 150 D CA 1.413 55.429 54.000 0.027 0.000 0.828 150 D CB -0.720 40.074 40.800 -0.009 0.000 0.967 150 D HN 0.333 nan 8.370 nan 0.000 0.464 151 D N 0.517 120.955 120.400 0.063 0.000 2.117 151 D HA -0.043 4.597 4.640 0.000 0.000 0.198 151 D C 2.405 178.747 176.300 0.069 0.000 0.982 151 D CA 0.385 54.424 54.000 0.065 0.000 0.828 151 D CB -0.240 40.589 40.800 0.048 0.000 0.967 151 D HN 0.254 nan 8.370 nan 0.000 0.464 152 L N -0.186 121.082 121.223 0.075 0.000 2.093 152 L HA -0.188 4.152 4.340 0.000 0.000 0.208 152 L C 2.437 179.355 176.870 0.079 0.000 1.085 152 L CA 0.834 55.716 54.840 0.070 0.000 0.755 152 L CB -0.361 41.744 42.059 0.077 0.000 0.904 152 L HN 0.062 nan 8.230 nan 0.000 0.435 153 Y N 0.731 121.046 120.300 0.025 0.000 2.165 153 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 153 Y C 2.602 178.523 175.900 0.036 0.000 1.155 153 Y CA 2.238 60.362 58.100 0.040 0.000 1.164 153 Y CB -0.435 38.025 38.460 0.001 0.000 0.978 153 Y HN 0.054 nan 8.280 nan 0.000 0.513 154 T N 0.637 115.221 114.554 0.049 0.000 2.708 154 T HA -0.188 4.162 4.350 0.000 0.000 0.266 154 T C 2.123 176.778 174.700 -0.075 0.000 1.037 154 T CA 1.472 63.568 62.100 -0.007 0.000 1.146 154 T CB -0.805 68.111 68.868 0.080 0.000 0.865 154 T HN 0.500 nan 8.240 nan 0.000 0.435 155 A N 1.319 124.116 122.820 -0.039 0.000 1.940 155 A HA 0.057 4.377 4.320 0.000 0.000 0.219 155 A C 2.589 180.124 177.584 -0.082 0.000 1.176 155 A CA 1.912 53.924 52.037 -0.041 0.000 0.631 155 A CB -1.293 17.703 19.000 -0.007 0.000 0.814 155 A HN 0.525 nan 8.150 nan 0.000 0.446 156 G N -0.849 107.871 108.800 -0.134 0.000 2.408 156 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 156 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 156 G C 1.477 176.256 174.900 -0.202 0.000 1.150 156 G CA 1.060 46.064 45.100 -0.160 0.000 0.776 156 G HN 0.306 nan 8.290 nan 0.000 0.542 157 V N 0.886 120.633 119.914 -0.279 0.000 2.343 157 V HA -0.127 3.993 4.120 0.000 0.000 0.247 157 V C 2.913 178.962 176.094 -0.075 0.000 1.051 157 V CA 1.474 63.667 62.300 -0.178 0.000 1.036 157 V CB -0.360 31.364 31.823 -0.164 0.000 0.654 157 V HN 0.344 nan 8.190 nan 0.000 0.451 158 L N -0.033 121.149 121.223 -0.070 0.000 2.056 158 L HA -0.119 4.221 4.340 0.000 0.000 0.207 158 L C 2.717 179.556 176.870 -0.051 0.000 1.078 158 L CA 1.528 56.346 54.840 -0.036 0.000 0.749 158 L CB -0.808 41.230 42.059 -0.035 0.000 0.901 158 L HN 0.337 nan 8.230 nan 0.000 0.433 159 A N -0.184 122.589 122.820 -0.079 0.000 1.902 159 A HA -0.269 4.051 4.320 0.000 0.000 0.217 159 A C 2.291 179.776 177.584 -0.166 0.000 1.181 159 A CA 1.936 53.918 52.037 -0.091 0.000 0.623 159 A CB -0.533 18.423 19.000 -0.074 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.443 160 E N -1.733 118.335 120.200 -0.219 0.000 2.077 160 E HA -0.239 4.111 4.350 0.000 0.000 0.193 160 E C 1.836 177.943 176.600 -0.821 0.000 0.989 160 E CA 1.357 57.507 56.400 -0.417 0.000 0.800 160 E CB -0.319 29.186 29.700 -0.325 0.000 0.746 160 E HN 0.713 nan 8.360 nan 0.000 0.452 161 Y N 0.813 120.711 120.300 -0.669 0.000 2.242 161 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 161 Y C 2.082 177.734 175.900 -0.412 0.000 1.137 161 Y CA 1.402 59.096 58.100 -0.677 0.000 1.181 161 Y CB 0.044 38.343 38.460 -0.267 0.000 0.989 161 Y HN 0.049 nan 8.280 nan 0.000 0.527 162 L N -1.041 120.133 121.223 -0.082 0.000 2.083 162 L HA -0.209 4.131 4.340 0.000 0.000 0.209 162 L C 2.606 179.413 176.870 -0.104 0.000 1.083 162 L CA 1.315 56.134 54.840 -0.034 0.000 0.752 162 L CB -1.003 41.040 42.059 -0.025 0.000 0.899 162 L HN 0.352 nan 8.230 nan 0.000 0.433 163 G N -0.778 107.893 108.800 -0.215 0.000 2.471 163 G HA2 -0.232 3.729 3.960 0.000 0.000 0.219 163 G HA3 -0.232 3.729 3.960 0.000 0.000 0.219 163 G C 1.234 176.099 174.900 -0.059 0.000 1.125 163 G CA 0.135 45.144 45.100 -0.152 0.000 0.775 163 G HN 0.209 nan 8.290 nan 0.000 0.548 164 F N 0.580 120.425 119.950 -0.175 0.000 2.407 164 F HA 0.201 4.728 4.527 0.000 0.000 0.299 164 F C 2.245 177.938 175.800 -0.177 0.000 1.097 164 F CA -0.013 57.845 58.000 -0.238 0.000 1.422 164 F CB -0.306 38.409 39.000 -0.476 0.000 1.067 164 F HN 0.082 nan 8.300 nan 0.000 0.539 165 L N -1.332 119.916 121.223 0.042 0.000 2.592 165 L HA 0.418 4.758 4.340 0.000 0.000 0.227 165 L C 0.944 177.826 176.870 0.020 0.000 1.127 165 L CA 0.298 55.156 54.840 0.030 0.000 0.884 165 L CB -0.536 41.552 42.059 0.048 0.000 1.065 165 L HN 0.186 nan 8.230 nan 0.000 0.457 166 G N -0.434 108.376 108.800 0.016 0.000 2.369 166 G HA2 -0.011 3.949 3.960 0.000 0.000 0.293 166 G HA3 -0.011 3.949 3.960 0.000 0.000 0.293 166 G C -1.330 173.573 174.900 0.005 0.000 1.301 166 G CA -0.976 44.130 45.100 0.010 0.000 0.913 166 G HN -0.008 nan 8.290 nan 0.000 0.540 167 E N -0.466 119.736 120.200 0.004 0.000 2.465 167 E HA 0.329 4.679 4.350 0.000 0.000 0.260 167 E C 0.417 177.017 176.600 -0.001 0.000 0.980 167 E CA 0.372 56.774 56.400 0.002 0.000 0.927 167 E CB 1.278 30.981 29.700 0.003 0.000 0.934 167 E HN 0.988 nan 8.360 nan 0.000 0.459 168 V N 0.096 120.007 119.914 -0.005 0.000 2.735 168 V HA 0.473 4.593 4.120 0.000 0.000 0.310 168 V C -0.745 175.347 176.094 -0.003 0.000 1.061 168 V CA -1.122 61.174 62.300 -0.006 0.000 0.913 168 V CB 2.016 33.828 31.823 -0.018 0.000 1.005 168 V HN 0.483 nan 8.190 nan 0.000 0.428 169 E N 5.187 125.388 120.200 0.002 0.000 2.183 169 E HA 0.469 4.819 4.350 0.000 0.000 0.250 169 E C -2.716 173.888 176.600 0.005 0.000 0.901 169 E CA -1.678 54.724 56.400 0.004 0.000 0.741 169 E CB 1.639 31.343 29.700 0.007 0.000 1.182 169 E HN 0.714 nan 8.360 nan 0.000 0.425 170 P HA 0.082 nan 4.420 nan 0.000 0.279 170 P C -0.533 176.772 177.300 0.009 0.000 1.239 170 P CA -0.486 62.616 63.100 0.004 0.000 0.789 170 P CB 1.392 33.091 31.700 -0.002 0.000 0.933 171 E N 1.347 121.555 120.200 0.014 0.000 2.803 171 E HA 0.209 4.559 4.350 0.000 0.000 0.250 171 E C 0.403 177.013 176.600 0.017 0.000 1.102 171 E CA -0.215 56.195 56.400 0.016 0.000 1.017 171 E CB -0.651 29.061 29.700 0.020 0.000 1.346 171 E HN 0.109 nan 8.360 nan 0.000 0.532 172 D N -0.222 120.189 120.400 0.019 0.000 2.104 172 D HA -0.065 4.575 4.640 0.000 0.000 0.194 172 D C 1.845 178.159 176.300 0.024 0.000 0.994 172 D CA 2.168 56.179 54.000 0.019 0.000 0.830 172 D CB -0.723 40.089 40.800 0.020 0.000 0.959 172 D HN 0.617 nan 8.370 nan 0.000 0.452 173 G N 0.400 109.217 108.800 0.030 0.000 2.442 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 173 G C 1.667 176.583 174.900 0.027 0.000 1.141 173 G CA 1.163 46.284 45.100 0.034 0.000 0.763 173 G HN 0.399 nan 8.290 nan 0.000 0.554 174 A N 0.685 123.518 122.820 0.022 0.000 1.930 174 A HA 0.024 4.344 4.320 0.000 0.000 0.217 174 A C 2.442 180.029 177.584 0.004 0.000 1.175 174 A CA 1.466 53.509 52.037 0.010 0.000 0.627 174 A CB -0.329 18.675 19.000 0.007 0.000 0.815 174 A HN 0.357 nan 8.150 nan 0.000 0.443 175 R N -0.712 119.793 120.500 0.009 0.000 2.092 175 R HA -0.045 4.295 4.340 0.000 0.000 0.231 175 R C 1.996 178.305 176.300 0.014 0.000 1.119 175 R CA 1.271 57.375 56.100 0.007 0.000 0.970 175 R CB -0.486 29.820 30.300 0.009 0.000 0.864 175 R HN 0.399 nan 8.270 nan 0.000 0.440 176 V N 1.131 121.057 119.914 0.021 0.000 2.295 176 V HA -0.248 3.872 4.120 0.000 0.000 0.246 176 V C 2.481 178.596 176.094 0.035 0.000 1.049 176 V CA 2.024 64.343 62.300 0.032 0.000 1.024 176 V CB -0.684 31.161 31.823 0.036 0.000 0.648 176 V HN 0.387 nan 8.190 nan 0.000 0.447 177 A N -0.349 122.486 122.820 0.024 0.000 1.902 177 A HA -0.162 4.158 4.320 0.000 0.000 0.217 177 A C 2.207 179.788 177.584 -0.005 0.000 1.181 177 A CA 1.803 53.848 52.037 0.013 0.000 0.623 177 A CB -0.556 18.442 19.000 -0.003 0.000 0.818 177 A HN 0.503 nan 8.150 nan 0.000 0.443 178 L N -0.873 120.343 121.223 -0.013 0.000 2.141 178 L HA -0.170 4.170 4.340 0.000 0.000 0.209 178 L C 3.056 179.929 176.870 0.005 0.000 1.094 178 L CA 0.884 55.710 54.840 -0.024 0.000 0.763 178 L CB -0.465 41.577 42.059 -0.027 0.000 0.908 178 L HN 0.448 nan 8.230 nan 0.000 0.437 179 A N -0.354 122.479 122.820 0.022 0.000 1.902 179 A HA -0.137 4.183 4.320 0.000 0.000 0.217 179 A C 2.319 179.946 177.584 0.071 0.000 1.181 179 A CA 1.640 53.697 52.037 0.034 0.000 0.623 179 A CB -0.737 18.283 19.000 0.033 0.000 0.818 179 A HN 0.184 nan 8.150 nan 0.000 0.443 180 V N 0.515 120.496 119.914 0.111 0.000 2.343 180 V HA -0.250 3.870 4.120 0.000 0.000 0.247 180 V C 2.593 178.882 176.094 0.325 0.000 1.051 180 V CA 2.427 64.869 62.300 0.237 0.000 1.036 180 V CB -0.659 31.302 31.823 0.231 0.000 0.654 180 V HN 0.654 nan 8.190 nan 0.000 0.451 181 K N 1.092 121.573 120.400 0.134 0.000 2.032 181 K HA -0.167 4.153 4.320 0.000 0.000 0.209 181 K C 2.183 178.887 176.600 0.173 0.000 1.048 181 K CA 1.665 57.984 56.287 0.052 0.000 0.927 181 K CB -0.456 31.946 32.500 -0.163 0.000 0.712 181 K HN 0.359 nan 8.250 nan 0.000 0.441 182 R N -0.124 120.427 120.500 0.085 0.000 2.152 182 R HA -0.029 4.311 4.340 0.000 0.000 0.232 182 R C 2.158 178.469 176.300 0.018 0.000 1.117 182 R CA 1.111 57.244 56.100 0.054 0.000 0.981 182 R CB -0.430 29.883 30.300 0.022 0.000 0.870 182 R HN 0.306 nan 8.270 nan 0.000 0.451 183 A N 0.218 123.026 122.820 -0.019 0.000 2.119 183 A HA -0.060 4.260 4.320 0.000 0.000 0.217 183 A C 0.075 177.320 177.584 -0.565 0.000 1.153 183 A CA 0.699 52.564 52.037 -0.287 0.000 0.692 183 A CB 0.083 18.856 19.000 -0.378 0.000 0.799 183 A HN 0.244 nan 8.150 nan 0.000 0.458 184 Y N -1.424 118.963 120.300 0.144 0.000 2.594 184 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 184 Y C -2.096 173.893 175.900 0.148 0.000 1.019 184 Y CA -2.186 55.974 58.100 0.099 0.000 1.306 184 Y CB 1.188 39.646 38.460 -0.004 0.000 1.094 184 Y HN 0.083 nan 8.280 nan 0.000 0.534 185 P HA -0.143 nan 4.420 nan 0.000 0.219 185 P C 0.050 177.443 177.300 0.155 0.000 1.146 185 P CA 1.469 64.662 63.100 0.156 0.000 0.808 185 P CB 0.372 32.124 31.700 0.087 0.000 0.779 186 D N -1.157 119.314 120.400 0.117 0.000 2.349 186 D HA 0.091 4.731 4.640 0.000 0.000 0.232 186 D C -1.539 174.723 176.300 -0.063 0.000 1.071 186 D CA -2.719 51.312 54.000 0.051 0.000 0.832 186 D CB 1.124 41.943 40.800 0.032 0.000 1.086 186 D HN -0.024 nan 8.370 nan 0.000 0.504 187 P HA -0.161 nan 4.420 nan 0.000 0.218 187 P C 1.610 178.719 177.300 -0.319 0.000 1.148 187 P CA 0.334 63.234 63.100 -0.334 0.000 0.822 187 P CB 0.464 32.184 31.700 0.032 0.000 0.784 188 L N 0.463 121.594 121.223 -0.154 0.000 2.201 188 L HA -0.082 4.259 4.340 0.000 0.000 0.212 188 L C 2.427 179.202 176.870 -0.159 0.000 1.105 188 L CA 1.767 56.530 54.840 -0.128 0.000 0.775 188 L CB -1.179 40.840 42.059 -0.066 0.000 0.913 188 L HN -0.079 nan 8.230 nan 0.000 0.440 189 E N -0.653 119.451 120.200 -0.159 0.000 2.072 189 E HA -0.185 4.165 4.350 0.000 0.000 0.190 189 E C 2.126 178.523 176.600 -0.338 0.000 0.982 189 E CA 0.937 57.254 56.400 -0.139 0.000 0.803 189 E CB -0.124 29.588 29.700 0.019 0.000 0.755 189 E HN 0.582 nan 8.360 nan 0.000 0.453 190 A N 0.791 123.247 122.820 -0.605 0.000 1.908 190 A HA -0.171 4.149 4.320 0.000 0.000 0.218 190 A C 2.074 179.356 177.584 -0.503 0.000 1.181 190 A CA 1.162 52.647 52.037 -0.920 0.000 0.627 190 A CB -0.535 17.782 19.000 -1.138 0.000 0.818 190 A HN 0.276 nan 8.150 nan 0.000 0.445 191 L N 0.470 121.471 121.223 -0.371 0.000 2.072 191 L HA -0.114 4.226 4.340 0.000 0.000 0.205 191 L C 2.968 179.745 176.870 -0.154 0.000 1.079 191 L CA 2.282 56.999 54.840 -0.205 0.000 0.752 191 L CB -0.600 41.376 42.059 -0.139 0.000 0.906 191 L HN 0.571 nan 8.230 nan 0.000 0.436 192 S N -1.387 114.224 115.700 -0.148 0.000 2.453 192 S HA -0.077 4.393 4.470 0.000 0.000 0.231 192 S C 1.879 176.423 174.600 -0.094 0.000 1.005 192 S CA 0.643 58.784 58.200 -0.098 0.000 0.949 192 S CB -0.588 62.566 63.200 -0.077 0.000 0.774 192 S HN 0.396 nan 8.310 nan 0.000 0.510 193 L N 2.399 123.544 121.223 -0.130 0.000 2.478 193 L HA 0.127 4.467 4.340 0.000 0.000 0.223 193 L C 1.442 178.257 176.870 -0.091 0.000 1.140 193 L CA 0.251 55.030 54.840 -0.101 0.000 0.842 193 L CB -0.515 41.471 42.059 -0.121 0.000 0.953 193 L HN 0.434 nan 8.230 nan 0.000 0.452 194 S N -0.232 115.403 115.700 -0.108 0.000 2.585 194 S HA 0.280 4.750 4.470 0.000 0.000 0.273 194 S C 1.383 175.953 174.600 -0.049 0.000 1.339 194 S CA -0.113 58.040 58.200 -0.078 0.000 1.028 194 S CB 1.812 64.963 63.200 -0.081 0.000 0.906 194 S HN 0.180 nan 8.310 nan 0.000 0.528 195 A N 2.946 125.746 122.820 -0.033 0.000 1.940 195 A HA 0.074 4.394 4.320 0.000 0.000 0.219 195 A C 2.404 179.972 177.584 -0.027 0.000 1.176 195 A CA 1.904 53.926 52.037 -0.025 0.000 0.631 195 A CB -1.634 17.357 19.000 -0.016 0.000 0.814 195 A HN 1.423 nan 8.150 nan 0.000 0.446 196 A N -0.285 122.518 122.820 -0.028 0.000 1.933 196 A HA 0.171 4.491 4.320 0.000 0.000 0.218 196 A C 2.476 180.041 177.584 -0.033 0.000 1.175 196 A CA 2.018 54.038 52.037 -0.028 0.000 0.628 196 A CB -0.892 18.094 19.000 -0.023 0.000 0.814 196 A HN 1.040 nan 8.150 nan 0.000 0.444 197 A N -0.283 122.514 122.820 -0.038 0.000 1.898 197 A HA 0.044 4.365 4.320 0.000 0.000 0.216 197 A C 2.118 179.681 177.584 -0.035 0.000 1.181 197 A CA 1.310 53.323 52.037 -0.039 0.000 0.620 197 A CB -0.535 18.436 19.000 -0.049 0.000 0.819 197 A HN 0.459 nan 8.150 nan 0.000 0.442 198 L N -0.804 120.399 121.223 -0.033 0.000 2.141 198 L HA -0.168 4.172 4.340 0.000 0.000 0.209 198 L C 3.014 179.868 176.870 -0.026 0.000 1.094 198 L CA 0.953 55.776 54.840 -0.028 0.000 0.763 198 L CB -0.548 41.496 42.059 -0.025 0.000 0.908 198 L HN 0.447 nan 8.230 nan 0.000 0.437 199 A N 0.130 122.934 122.820 -0.028 0.000 1.969 199 A HA -0.104 4.216 4.320 0.000 0.000 0.218 199 A C 2.247 179.812 177.584 -0.032 0.000 1.169 199 A CA 1.078 53.098 52.037 -0.028 0.000 0.635 199 A CB -0.468 18.514 19.000 -0.029 0.000 0.810 199 A HN 0.345 nan 8.150 nan 0.000 0.445 200 L N -0.818 120.385 121.223 -0.034 0.000 2.056 200 L HA -0.171 4.170 4.340 0.000 0.000 0.207 200 L C 2.525 179.376 176.870 -0.032 0.000 1.078 200 L CA 1.516 56.334 54.840 -0.036 0.000 0.749 200 L CB -0.463 41.573 42.059 -0.038 0.000 0.901 200 L HN 0.351 nan 8.230 nan 0.000 0.433 201 K N -0.417 119.966 120.400 -0.029 0.000 2.097 201 K HA -0.192 4.128 4.320 0.000 0.000 0.206 201 K C 2.185 178.771 176.600 -0.023 0.000 1.049 201 K CA 1.011 57.283 56.287 -0.025 0.000 0.933 201 K CB -0.060 32.426 32.500 -0.023 0.000 0.717 201 K HN 0.267 nan 8.250 nan 0.000 0.442 202 Q N 0.061 119.847 119.800 -0.024 0.000 2.234 202 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 202 Q C 1.773 177.760 176.000 -0.023 0.000 0.980 202 Q CA 1.453 57.243 55.803 -0.022 0.000 0.869 202 Q CB 0.105 28.830 28.738 -0.022 0.000 0.912 202 Q HN 0.336 nan 8.270 nan 0.000 0.436 203 V N -4.941 114.957 119.914 -0.027 0.000 3.176 203 V HA 0.541 4.662 4.120 0.000 0.000 0.332 203 V C 0.903 176.980 176.094 -0.028 0.000 1.414 203 V CA 0.372 62.655 62.300 -0.028 0.000 1.133 203 V CB 0.156 31.959 31.823 -0.033 0.000 1.088 203 V HN 0.251 nan 8.190 nan 0.000 0.473 204 G N 1.397 110.182 108.800 -0.027 0.000 2.160 204 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 204 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 204 G C 0.262 175.144 174.900 -0.030 0.000 1.008 204 G CA 0.658 45.742 45.100 -0.026 0.000 0.724 204 G HN 0.620 nan 8.290 nan 0.000 0.514 205 L N 0.704 121.906 121.223 -0.035 0.000 2.818 205 L HA 0.212 4.552 4.340 0.000 0.000 0.243 205 L C 2.264 179.110 176.870 -0.041 0.000 1.185 205 L CA 0.459 55.273 54.840 -0.042 0.000 0.988 205 L CB 0.123 42.151 42.059 -0.050 0.000 1.292 205 L HN 0.432 nan 8.230 nan 0.000 0.519 206 E N 1.226 121.407 120.200 -0.033 0.000 2.401 206 E HA -0.178 4.172 4.350 0.000 0.000 0.199 206 E C 1.691 178.277 176.600 -0.024 0.000 1.023 206 E CA 1.131 57.513 56.400 -0.029 0.000 0.859 206 E CB 0.111 29.796 29.700 -0.025 0.000 0.780 206 E HN 0.399 nan 8.360 nan 0.000 0.523 207 A N 1.618 124.424 122.820 -0.025 0.000 2.125 207 A HA -0.150 4.171 4.320 0.000 0.000 0.219 207 A C 1.565 179.143 177.584 -0.010 0.000 1.156 207 A CA 1.347 53.374 52.037 -0.016 0.000 0.671 207 A CB -0.213 18.775 19.000 -0.020 0.000 0.794 207 A HN 0.089 nan 8.150 nan 0.000 0.459 208 D N -0.431 119.951 120.400 -0.031 0.000 2.317 208 D HA -0.027 4.613 4.640 0.000 0.000 0.211 208 D C 1.918 178.230 176.300 0.020 0.000 0.966 208 D CA 0.723 54.703 54.000 -0.032 0.000 0.876 208 D CB -0.007 40.742 40.800 -0.084 0.000 0.927 208 D HN 0.260 nan 8.370 nan 0.000 0.519 209 V N 1.639 121.555 119.914 0.004 0.000 2.295 209 V HA -0.170 3.950 4.120 0.000 0.000 0.246 209 V C -0.621 175.485 176.094 0.020 0.000 1.049 209 V CA 1.580 63.883 62.300 0.004 0.000 1.024 209 V CB -1.363 30.448 31.823 -0.020 0.000 0.648 209 V HN 0.139 nan 8.190 nan 0.000 0.447 210 P HA -0.175 nan 4.420 nan 0.000 0.218 210 P C 1.697 179.007 177.300 0.017 0.000 1.148 210 P CA 1.387 64.493 63.100 0.011 0.000 0.822 210 P CB -0.123 31.583 31.700 0.010 0.000 0.784 211 F N 0.077 119.978 119.950 -0.082 0.000 2.134 211 F HA -0.219 4.308 4.527 0.000 0.000 0.299 211 F C 1.928 177.653 175.800 -0.125 0.000 1.097 211 F CA 1.410 59.337 58.000 -0.121 0.000 1.264 211 F CB -0.859 38.036 39.000 -0.175 0.000 1.001 211 F HN -0.092 nan 8.300 nan 0.000 0.479 212 C N 0.296 119.698 119.300 0.170 0.000 2.432 212 C HA 0.067 4.527 4.460 0.000 0.000 0.282 212 C C 2.871 177.884 174.990 0.038 0.000 1.388 212 C CA 0.886 59.965 59.018 0.103 0.000 1.777 212 C CB -2.062 25.721 27.740 0.072 0.000 1.882 212 C HN 0.556 nan 8.230 nan 0.000 0.520 213 A N -0.391 122.428 122.820 -0.002 0.000 2.251 213 A HA 0.062 4.382 4.320 0.000 0.000 0.209 213 A C 0.877 178.450 177.584 -0.018 0.000 1.187 213 A CA 0.116 52.147 52.037 -0.011 0.000 0.823 213 A CB -0.269 18.709 19.000 -0.037 0.000 0.846 213 A HN 0.737 nan 8.150 nan 0.000 0.486 214 Q N 0.091 119.851 119.800 -0.066 0.000 2.337 214 Q HA 0.346 4.686 4.340 0.000 0.000 0.270 214 Q C -0.972 175.015 176.000 -0.022 0.000 1.002 214 Q CA 0.015 55.773 55.803 -0.076 0.000 0.888 214 Q CB 1.375 30.019 28.738 -0.158 0.000 1.222 214 Q HN 0.179 nan 8.270 nan 0.000 0.400 215 V N 2.088 121.974 119.914 -0.048 0.000 2.357 215 V HA 0.416 4.536 4.120 0.000 0.000 0.284 215 V C 0.281 176.237 176.094 -0.229 0.000 1.018 215 V CA -0.029 62.216 62.300 -0.091 0.000 0.841 215 V CB 0.898 32.703 31.823 -0.029 0.000 0.991 215 V HN 0.983 nan 8.190 nan 0.000 0.437 216 A N 4.917 127.536 122.820 -0.335 0.000 2.739 216 A HA -0.173 4.147 4.320 0.000 0.000 0.296 216 A C 1.404 178.790 177.584 -0.330 0.000 1.488 216 A CA 1.002 52.757 52.037 -0.470 0.000 0.746 216 A CB -1.182 17.224 19.000 -0.990 0.000 1.047 216 A HN 0.700 nan 8.150 nan 0.000 0.477 217 K N -0.214 119.992 120.400 -0.324 0.000 2.379 217 K HA 0.192 4.512 4.320 0.000 0.000 0.194 217 K C 0.792 177.149 176.600 -0.405 0.000 1.031 217 K CA 1.124 57.243 56.287 -0.280 0.000 1.037 217 K CB 0.298 32.702 32.500 -0.159 0.000 0.824 217 K HN 0.792 nan 8.250 nan 0.000 0.516 218 S N -0.885 114.438 115.700 -0.628 0.000 2.536 218 S HA 0.602 5.072 4.470 0.000 0.000 0.287 218 S C -0.132 174.258 174.600 -0.349 0.000 1.101 218 S CA -0.428 57.439 58.200 -0.555 0.000 0.950 218 S CB 1.792 64.416 63.200 -0.959 0.000 1.056 218 S HN 0.111 nan 8.310 nan 0.000 0.481 219 A N 2.684 125.379 122.820 -0.208 0.000 2.308 219 A HA 0.646 4.966 4.320 0.000 0.000 0.217 219 A C 0.936 178.459 177.584 -0.103 0.000 1.216 219 A CA 0.342 52.298 52.037 -0.134 0.000 0.864 219 A CB -0.477 18.474 19.000 -0.082 0.000 0.902 219 A HN 1.177 nan 8.150 nan 0.000 0.499 220 A N 0.471 123.225 122.820 -0.110 0.000 2.396 220 A HA 0.526 4.846 4.320 0.000 0.000 0.279 220 A C -0.344 177.212 177.584 -0.047 0.000 1.165 220 A CA -0.019 51.989 52.037 -0.048 0.000 0.824 220 A CB -0.040 18.958 19.000 -0.003 0.000 1.100 220 A HN 0.418 nan 8.150 nan 0.000 0.516 221 V N 5.996 125.889 119.914 -0.034 0.000 2.376 221 V HA 0.284 4.404 4.120 0.000 0.000 0.287 221 V C -2.514 173.569 176.094 -0.020 0.000 1.015 221 V CA -1.691 60.586 62.300 -0.038 0.000 0.834 221 V CB 1.530 33.328 31.823 -0.042 0.000 1.001 221 V HN 0.735 nan 8.190 nan 0.000 0.428 222 P HA 0.151 nan 4.420 nan 0.000 0.271 222 P C -0.657 176.710 177.300 0.112 0.000 1.233 222 P CA 0.314 63.400 63.100 -0.023 0.000 0.764 222 P CB 1.064 32.584 31.700 -0.299 0.000 0.825 223 V N 6.133 126.165 119.914 0.196 0.000 2.540 223 V HA 0.390 4.511 4.120 0.000 0.000 0.302 223 V C -0.686 175.442 176.094 0.057 0.000 1.035 223 V CA -1.318 61.078 62.300 0.159 0.000 0.873 223 V CB 1.715 33.567 31.823 0.048 0.000 0.992 223 V HN 0.271 nan 8.190 nan 0.000 0.428 224 L N 7.326 128.463 121.223 -0.144 0.000 2.462 224 L HA 0.447 4.787 4.340 0.000 0.000 0.272 224 L C 0.970 177.655 176.870 -0.307 0.000 1.166 224 L CA 1.088 55.561 54.840 -0.611 0.000 0.880 224 L CB 0.424 42.110 42.059 -0.622 0.000 1.142 224 L HN 0.795 nan 8.230 nan 0.000 0.473 225 R N 3.090 123.399 120.500 -0.318 0.000 2.521 225 R HA 0.440 4.780 4.340 0.000 0.000 0.289 225 R C 0.161 176.353 176.300 -0.180 0.000 0.936 225 R CA 0.170 56.162 56.100 -0.179 0.000 1.089 225 R CB 1.015 31.251 30.300 -0.106 0.000 1.348 225 R HN 0.868 nan 8.270 nan 0.000 0.536 226 G N 0.251 108.898 108.800 -0.256 0.000 2.428 226 G HA2 0.392 4.352 3.960 0.000 0.000 0.304 226 G HA3 0.392 4.352 3.960 0.000 0.000 0.304 226 G C -1.844 172.898 174.900 -0.264 0.000 1.303 226 G CA -0.711 44.263 45.100 -0.210 0.000 0.825 226 G HN 0.002 nan 8.290 nan 0.000 0.484 227 R N -1.213 119.167 120.500 -0.201 0.000 2.566 227 R HA 0.610 4.950 4.340 0.000 0.000 0.271 227 R C -2.264 173.961 176.300 -0.125 0.000 1.071 227 R CA -0.664 55.324 56.100 -0.187 0.000 0.915 227 R CB 2.405 32.632 30.300 -0.121 0.000 1.228 227 R HN 0.911 nan 8.270 nan 0.000 0.449 228 V N 5.476 125.321 119.914 -0.114 0.000 2.488 228 V HA 0.649 4.769 4.120 0.000 0.000 0.293 228 V C 0.459 176.653 176.094 0.166 0.000 1.027 228 V CA 0.936 63.248 62.300 0.020 0.000 0.862 228 V CB 0.917 32.764 31.823 0.040 0.000 1.008 228 V HN 1.120 nan 8.190 nan 0.000 0.428 229 G N 6.335 115.224 108.800 0.148 0.000 2.591 229 G HA2 -0.349 3.611 3.960 0.000 0.000 0.298 229 G HA3 -0.349 3.611 3.960 0.000 0.000 0.298 229 G C 0.523 175.544 174.900 0.201 0.000 1.195 229 G CA 0.943 46.155 45.100 0.186 0.000 0.989 229 G HN 0.977 nan 8.290 nan 0.000 0.551 230 E N 1.541 121.915 120.200 0.290 0.000 2.489 230 E HA 0.543 4.893 4.350 0.000 0.000 0.193 230 E C 1.160 177.922 176.600 0.269 0.000 1.057 230 E CA 0.938 57.491 56.400 0.255 0.000 0.866 230 E CB -0.051 29.785 29.700 0.228 0.000 0.916 230 E HN 0.928 nan 8.360 nan 0.000 0.500 231 A N 0.606 123.513 122.820 0.145 0.000 2.276 231 A HA 0.473 4.794 4.320 0.000 0.000 0.316 231 A C -0.550 176.957 177.584 -0.129 0.000 1.229 231 A CA -0.579 51.416 52.037 -0.071 0.000 0.851 231 A CB 0.423 19.073 19.000 -0.584 0.000 1.165 231 A HN 0.206 nan 8.150 nan 0.000 0.513 232 L N 2.984 124.173 121.223 -0.056 0.000 2.349 232 L HA 0.324 4.664 4.340 0.000 0.000 0.275 232 L C -0.380 176.296 176.870 -0.324 0.000 1.115 232 L CA -0.043 54.642 54.840 -0.257 0.000 0.820 232 L CB 0.918 42.834 42.059 -0.238 0.000 1.135 232 L HN 0.567 nan 8.230 nan 0.000 0.445 233 I N 3.460 123.729 120.570 -0.501 0.000 2.307 233 I HA 0.261 4.431 4.170 0.000 0.000 0.289 233 I C -0.609 175.241 176.117 -0.445 0.000 1.021 233 I CA -0.129 60.913 61.300 -0.429 0.000 1.224 233 I CB 0.588 38.343 38.000 -0.409 0.000 1.376 233 I HN 0.319 nan 8.210 nan 0.000 0.470 234 F N 6.255 126.138 119.950 -0.112 0.000 2.443 234 F HA 0.525 5.052 4.527 0.000 0.000 0.335 234 F C 0.401 176.165 175.800 -0.059 0.000 1.104 234 F CA -0.603 57.316 58.000 -0.135 0.000 1.013 234 F CB 1.331 40.169 39.000 -0.270 0.000 1.136 234 F HN 0.271 nan 8.300 nan 0.000 0.470 235 K N 1.442 121.905 120.400 0.105 0.000 2.352 235 K HA 0.440 4.760 4.320 0.000 0.000 0.240 235 K C -0.726 175.915 176.600 0.068 0.000 1.017 235 K CA -1.156 55.177 56.287 0.077 0.000 0.851 235 K CB 2.176 34.699 32.500 0.038 0.000 1.261 235 K HN 0.583 nan 8.250 nan 0.000 0.451 236 R N 0.775 121.306 120.500 0.052 0.000 2.347 236 R HA 0.265 4.605 4.340 0.000 0.000 0.304 236 R C 0.051 176.364 176.300 0.022 0.000 1.072 236 R CA 0.017 56.138 56.100 0.036 0.000 0.980 236 R CB 0.585 30.906 30.300 0.035 0.000 0.986 236 R HN 0.750 nan 8.270 nan 0.000 0.448 237 A N 0.000 122.827 122.820 0.012 0.000 2.254 237 A HA 0.000 4.320 4.320 0.000 0.000 0.244 237 A CA 0.000 52.038 52.037 0.002 0.000 0.836 237 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486