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 3hyt_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVX XXXXXXXXRK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLXXXXXXXX XXEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNM LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV MPSDIPLKQR DATA SEQUENCE RWLGLQMLEG DIYSRAYAGE ASQHLDAALA RLRNEMDDPA LHIADARYQC DATA SEQUENCE IAAICDVVSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.652 176.600 0.086 0.000 0.988 2 K CA 0.000 56.359 56.287 0.121 0.000 0.838 2 K CB 0.000 32.637 32.500 0.228 0.000 1.064 3 K N 3.386 123.786 120.400 -0.000 0.000 2.156 3 K HA 0.700 5.020 4.320 -0.000 0.000 0.271 3 K C -0.620 175.904 176.600 -0.126 0.000 0.995 3 K CA -0.343 55.908 56.287 -0.060 0.000 0.890 3 K CB 0.579 33.048 32.500 -0.052 0.000 1.073 3 K HN 0.472 nan 8.250 nan 0.000 0.454 4 L N 1.444 122.553 121.223 -0.190 0.000 2.422 4 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 4 L C -0.330 176.429 176.870 -0.186 0.000 0.984 4 L CA -1.116 53.579 54.840 -0.242 0.000 0.819 4 L CB 2.982 44.783 42.059 -0.430 0.000 1.330 4 L HN 0.743 nan 8.230 nan 0.000 0.410 5 T N 3.306 117.776 114.554 -0.139 0.000 2.749 5 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 5 T C -0.210 174.442 174.700 -0.080 0.000 0.970 5 T CA -0.215 61.831 62.100 -0.089 0.000 0.980 5 T CB 0.916 69.750 68.868 -0.057 0.000 0.924 5 T HN 0.253 nan 8.240 nan 0.000 0.456 6 I N 2.368 122.912 120.570 -0.043 0.000 2.406 6 I HA 0.539 4.708 4.170 -0.000 0.000 0.290 6 I C 0.711 176.847 176.117 0.031 0.000 0.999 6 I CA -0.906 60.388 61.300 -0.010 0.000 1.124 6 I CB 1.889 39.900 38.000 0.018 0.000 1.289 6 I HN 0.711 nan 8.210 nan 0.000 0.441 7 G N 6.519 115.326 108.800 0.011 0.000 2.356 7 G HA2 0.643 4.603 3.960 -0.000 0.000 0.322 7 G HA3 0.643 4.603 3.960 -0.000 0.000 0.322 7 G C -0.774 174.135 174.900 0.016 0.000 1.125 7 G CA -0.545 44.561 45.100 0.010 0.000 0.885 7 G HN 0.457 nan 8.290 nan 0.000 0.467 8 L N 2.633 123.867 121.223 0.017 0.000 2.261 8 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 8 L C 0.049 176.907 176.870 -0.019 0.000 1.059 8 L CA -0.349 54.499 54.840 0.012 0.000 0.816 8 L CB 0.970 43.047 42.059 0.030 0.000 1.191 8 L HN 0.409 nan 8.230 nan 0.000 0.431 9 I N 2.714 123.272 120.570 -0.019 0.000 2.569 9 I HA 0.909 5.079 4.170 -0.000 0.000 0.296 9 I C -0.008 176.090 176.117 -0.031 0.000 1.028 9 I CA -0.091 61.190 61.300 -0.032 0.000 1.082 9 I CB 1.921 39.900 38.000 -0.035 0.000 1.264 9 I HN 0.609 nan 8.210 nan 0.000 0.429 10 G N 4.495 113.267 108.800 -0.046 0.000 2.313 10 G HA2 0.098 4.057 3.960 -0.000 0.000 0.296 10 G HA3 0.098 4.057 3.960 -0.000 0.000 0.296 10 G C -1.798 173.040 174.900 -0.103 0.000 1.356 10 G CA -0.944 44.125 45.100 -0.050 0.000 0.833 10 G HN 0.567 nan 8.290 nan 0.000 0.552 11 N N 0.749 119.374 118.700 -0.126 0.000 2.340 11 N HA 0.400 5.140 4.740 -0.000 0.000 0.236 11 N C -2.423 172.917 175.510 -0.283 0.000 1.296 11 N CA -0.759 52.114 53.050 -0.294 0.000 0.896 11 N CB 0.244 38.604 38.487 -0.211 0.000 1.127 11 N HN 0.186 nan 8.380 nan 0.000 0.442 12 P HA -0.027 nan 4.420 nan 0.000 0.268 12 P C -0.082 177.156 177.300 -0.103 0.000 1.204 12 P CA 0.367 63.334 63.100 -0.222 0.000 0.768 12 P CB 0.221 31.793 31.700 -0.214 0.000 0.842 13 N N 1.793 120.459 118.700 -0.056 0.000 2.681 13 N HA -0.170 4.570 4.740 -0.000 0.000 0.259 13 N C -0.314 175.187 175.510 -0.014 0.000 1.066 13 N CA 0.413 53.451 53.050 -0.020 0.000 0.717 13 N CB -0.736 37.754 38.487 0.004 0.000 0.885 13 N HN 0.264 nan 8.380 nan 0.000 0.547 14 S N -0.483 115.203 115.700 -0.023 0.000 2.520 14 S HA 0.327 4.797 4.470 -0.000 0.000 0.219 14 S C 1.379 175.977 174.600 -0.004 0.000 1.028 14 S CA 0.596 58.788 58.200 -0.012 0.000 0.921 14 S CB 0.934 64.121 63.200 -0.022 0.000 0.844 14 S HN 0.931 nan 8.310 nan 0.000 0.495 15 G N 2.063 110.861 108.800 -0.004 0.000 2.143 15 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.175 15 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.175 15 G C 0.686 175.591 174.900 0.009 0.000 1.004 15 G CA 0.479 45.582 45.100 0.004 0.000 0.671 15 G HN 0.393 nan 8.290 nan 0.000 0.512 16 K N 0.031 120.432 120.400 0.001 0.000 2.026 16 K HA -0.057 4.262 4.320 -0.000 0.000 0.208 16 K C 2.471 179.090 176.600 0.032 0.000 1.048 16 K CA 2.211 58.501 56.287 0.005 0.000 0.929 16 K CB -0.247 32.239 32.500 -0.024 0.000 0.713 16 K HN 0.308 nan 8.250 nan 0.000 0.439 17 T N 0.080 114.646 114.554 0.020 0.000 2.904 17 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 17 T C 1.695 176.467 174.700 0.119 0.000 1.059 17 T CA 1.554 63.687 62.100 0.055 0.000 1.137 17 T CB -0.295 68.578 68.868 0.009 0.000 0.879 17 T HN 0.338 nan 8.240 nan 0.000 0.467 18 T N 2.623 117.215 114.554 0.064 0.000 2.746 18 T HA -0.038 4.311 4.350 -0.000 0.000 0.267 18 T C 1.856 176.580 174.700 0.040 0.000 1.039 18 T CA 0.769 62.897 62.100 0.047 0.000 1.142 18 T CB -0.442 68.438 68.868 0.020 0.000 0.866 18 T HN 0.121 nan 8.240 nan 0.000 0.444 19 L N 0.572 121.821 121.223 0.043 0.000 2.141 19 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 19 L C 1.966 178.848 176.870 0.021 0.000 1.094 19 L CA 1.386 56.233 54.840 0.013 0.000 0.763 19 L CB -0.809 41.258 42.059 0.013 0.000 0.908 19 L HN 0.234 nan 8.230 nan 0.000 0.437 20 F N 0.114 120.032 119.950 -0.053 0.000 2.216 20 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 20 F C 2.173 177.945 175.800 -0.046 0.000 1.085 20 F CA 1.498 59.473 58.000 -0.042 0.000 1.326 20 F CB -0.272 38.719 39.000 -0.015 0.000 1.027 20 F HN 0.238 nan 8.300 nan 0.000 0.497 21 N N 0.139 118.842 118.700 0.004 0.000 2.270 21 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 21 N C 1.734 177.160 175.510 -0.140 0.000 1.016 21 N CA 1.181 54.189 53.050 -0.071 0.000 0.870 21 N CB -0.320 38.179 38.487 0.020 0.000 0.979 21 N HN 0.505 nan 8.380 nan 0.000 0.431 22 Q N 0.006 119.725 119.800 -0.135 0.000 2.204 22 Q HA 0.187 4.526 4.340 -0.000 0.000 0.198 22 Q C 2.077 177.937 176.000 -0.233 0.000 0.946 22 Q CA 0.341 56.056 55.803 -0.148 0.000 0.859 22 Q CB 0.211 28.883 28.738 -0.110 0.000 0.946 22 Q HN 0.261 nan 8.270 nan 0.000 0.474 23 L N 0.338 121.359 121.223 -0.336 0.000 2.093 23 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 23 L C 2.538 179.093 176.870 -0.526 0.000 1.085 23 L CA 1.615 56.100 54.840 -0.591 0.000 0.755 23 L CB -0.458 41.114 42.059 -0.811 0.000 0.904 23 L HN 0.414 nan 8.230 nan 0.000 0.435 24 T N -4.287 110.032 114.554 -0.392 0.000 2.983 24 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 24 T C 1.299 175.900 174.700 -0.164 0.000 1.037 24 T CA 0.586 62.534 62.100 -0.254 0.000 1.142 24 T CB 0.412 68.998 68.868 -0.469 0.000 0.876 24 T HN 0.352 nan 8.240 nan 0.000 0.455 25 G N 1.149 109.841 108.800 -0.180 0.000 2.455 25 G HA2 0.122 4.082 3.960 -0.000 0.000 0.169 25 G HA3 0.122 4.082 3.960 -0.000 0.000 0.169 25 G C -0.042 174.805 174.900 -0.088 0.000 1.074 25 G CA 0.015 45.051 45.100 -0.107 0.000 0.796 25 G HN 1.271 nan 8.290 nan 0.000 0.489 26 S N -1.176 114.463 115.700 -0.102 0.000 2.851 26 S HA 0.894 5.364 4.470 -0.000 0.000 0.313 26 S C -0.462 174.127 174.600 -0.018 0.000 1.163 26 S CA -0.742 57.428 58.200 -0.050 0.000 0.850 26 S CB 2.644 65.819 63.200 -0.041 0.000 1.245 26 S HN 0.977 nan 8.310 nan 0.000 0.558 27 R N 0.465 120.977 120.500 0.020 0.000 2.510 27 R HA 0.457 4.796 4.340 -0.000 0.000 0.287 27 R C -1.700 174.634 176.300 0.057 0.000 1.084 27 R CA -0.191 55.929 56.100 0.033 0.000 0.934 27 R CB 1.626 31.936 30.300 0.016 0.000 1.201 27 R HN 0.867 nan 8.270 nan 0.000 0.431 28 Q N 0.995 120.839 119.800 0.073 0.000 2.451 28 Q HA 0.443 4.783 4.340 -0.000 0.000 0.281 28 Q C -0.619 175.407 176.000 0.044 0.000 1.099 28 Q CA -0.962 54.882 55.803 0.068 0.000 0.806 28 Q CB 1.929 30.727 28.738 0.100 0.000 1.419 28 Q HN 0.668 nan 8.270 nan 0.000 0.427 29 R N 0.636 121.154 120.500 0.029 0.000 2.446 29 R HA 0.325 4.664 4.340 -0.000 0.000 0.325 29 R C 0.180 176.489 176.300 0.014 0.000 0.997 29 R CA 0.172 56.282 56.100 0.018 0.000 1.010 29 R CB -1.661 28.646 30.300 0.011 0.000 0.946 29 R HN 0.426 nan 8.270 nan 0.000 0.422 41 K N 2.765 123.039 120.400 -0.210 0.000 2.316 41 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 41 K C -0.448 176.071 176.600 -0.136 0.000 0.934 41 K CA -0.731 55.457 56.287 -0.165 0.000 0.802 41 K CB 2.397 34.788 32.500 -0.181 0.000 1.171 41 K HN 0.525 nan 8.250 nan 0.000 0.426 42 E N 0.346 120.600 120.200 0.090 0.000 2.214 42 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 42 E C -0.182 176.670 176.600 0.420 0.000 0.977 42 E CA -0.794 55.737 56.400 0.219 0.000 0.827 42 E CB 1.929 31.698 29.700 0.115 0.000 1.130 42 E HN 0.714 nan 8.360 nan 0.000 0.394 43 G N 1.083 110.140 108.800 0.429 0.000 2.730 43 G HA2 0.426 4.385 3.960 -0.000 0.000 0.289 43 G HA3 0.426 4.385 3.960 -0.000 0.000 0.289 43 G C -1.247 173.713 174.900 0.099 0.000 1.341 43 G CA -0.424 44.782 45.100 0.176 0.000 0.932 43 G HN 0.250 nan 8.290 nan 0.000 0.481 44 Q N -0.190 119.637 119.800 0.046 0.000 2.274 44 Q HA 0.485 4.825 4.340 -0.000 0.000 0.268 44 Q C -1.562 174.506 176.000 0.113 0.000 1.015 44 Q CA -0.490 55.334 55.803 0.034 0.000 0.775 44 Q CB 2.374 31.115 28.738 0.006 0.000 1.256 44 Q HN 0.661 nan 8.270 nan 0.000 0.442 45 F N -0.894 119.020 119.950 -0.061 0.000 2.645 45 F HA 0.763 5.289 4.527 -0.000 0.000 0.310 45 F C -0.727 175.055 175.800 -0.030 0.000 1.102 45 F CA -1.065 56.901 58.000 -0.056 0.000 0.952 45 F CB 1.511 40.466 39.000 -0.074 0.000 1.326 45 F HN 0.263 nan 8.300 nan 0.000 0.456 46 S N 1.235 116.967 115.700 0.053 0.000 2.530 46 S HA 0.538 5.008 4.470 -0.000 0.000 0.322 46 S C -0.497 174.151 174.600 0.080 0.000 1.085 46 S CA -0.478 57.700 58.200 -0.036 0.000 1.096 46 S CB 1.253 64.444 63.200 -0.016 0.000 0.988 46 S HN 1.041 nan 8.310 nan 0.000 0.466 47 T N 1.863 116.437 114.554 0.033 0.000 2.810 47 T HA 0.301 4.651 4.350 -0.000 0.000 0.277 47 T C 1.619 176.332 174.700 0.022 0.000 0.973 47 T CA -0.016 62.142 62.100 0.097 0.000 0.949 47 T CB 0.270 69.223 68.868 0.142 0.000 1.075 47 T HN 0.716 nan 8.240 nan 0.000 0.537 48 T N 1.433 115.997 114.554 0.017 0.000 2.737 48 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 48 T C 0.775 175.421 174.700 -0.089 0.000 1.040 48 T CA 1.595 63.682 62.100 -0.023 0.000 1.142 48 T CB -0.161 68.701 68.868 -0.010 0.000 0.861 48 T HN 0.579 nan 8.240 nan 0.000 0.456 49 D N -0.626 119.664 120.400 -0.183 0.000 2.479 49 D HA 0.182 4.822 4.640 -0.000 0.000 0.216 49 D C 0.058 176.027 176.300 -0.552 0.000 1.110 49 D CA 0.127 53.893 54.000 -0.390 0.000 0.841 49 D CB 0.422 40.906 40.800 -0.525 0.000 1.040 49 D HN 0.493 nan 8.370 nan 0.000 0.505 50 H N -0.485 118.547 119.070 -0.063 0.000 2.768 50 H HA 0.454 5.010 4.556 -0.000 0.000 0.371 50 H C -0.781 174.454 175.328 -0.155 0.000 1.151 50 H CA -0.907 55.073 56.048 -0.114 0.000 1.165 50 H CB 1.683 31.345 29.762 -0.165 0.000 1.722 50 H HN -0.301 nan 8.280 nan 0.000 0.543 51 Q N 1.756 121.538 119.800 -0.030 0.000 2.274 51 Q HA 0.425 4.765 4.340 -0.000 0.000 0.256 51 Q C -1.518 174.353 176.000 -0.215 0.000 0.927 51 Q CA -0.555 55.172 55.803 -0.127 0.000 0.939 51 Q CB 0.956 29.644 28.738 -0.084 0.000 1.201 51 Q HN 0.491 nan 8.270 nan 0.000 0.426 52 V N 4.180 123.844 119.914 -0.417 0.000 2.448 52 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 52 V C -0.380 175.479 176.094 -0.391 0.000 1.025 52 V CA -0.753 61.230 62.300 -0.528 0.000 0.859 52 V CB 1.978 33.207 31.823 -0.990 0.000 0.988 52 V HN 0.868 nan 8.190 nan 0.000 0.431 53 T N 6.458 120.890 114.554 -0.202 0.000 2.728 53 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 53 T C -0.419 174.286 174.700 0.009 0.000 0.940 53 T CA -0.111 61.947 62.100 -0.070 0.000 1.013 53 T CB 0.754 69.598 68.868 -0.040 0.000 0.912 53 T HN 0.346 nan 8.240 nan 0.000 0.484 54 L N 5.752 127.059 121.223 0.139 0.000 2.265 54 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 54 L C -0.694 176.372 176.870 0.326 0.000 1.033 54 L CA -0.395 54.611 54.840 0.278 0.000 0.814 54 L CB 1.071 43.397 42.059 0.446 0.000 1.203 54 L HN 0.402 nan 8.230 nan 0.000 0.423 55 V N 4.548 124.566 119.914 0.173 0.000 2.328 55 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 55 V C -0.356 175.720 176.094 -0.030 0.000 1.021 55 V CA -0.720 61.615 62.300 0.059 0.000 0.838 55 V CB 1.220 33.054 31.823 0.018 0.000 0.999 55 V HN 0.669 nan 8.190 nan 0.000 0.447 56 D N 5.024 125.277 120.400 -0.245 0.000 2.277 56 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 56 D C -0.496 175.671 176.300 -0.221 0.000 1.134 56 D CA 0.127 53.926 54.000 -0.335 0.000 0.863 56 D CB 0.965 41.276 40.800 -0.815 0.000 1.143 56 D HN 0.376 nan 8.370 nan 0.000 0.458 57 L N 4.358 125.499 121.223 -0.136 0.000 2.319 57 L HA 0.549 4.889 4.340 -0.000 0.000 0.267 57 L C -2.100 174.714 176.870 -0.093 0.000 1.011 57 L CA -2.191 52.591 54.840 -0.097 0.000 0.818 57 L CB 1.990 44.012 42.059 -0.062 0.000 1.316 57 L HN 0.286 nan 8.230 nan 0.000 0.432 58 P HA 0.126 nan 4.420 nan 0.000 0.274 58 P C -0.198 177.058 177.300 -0.074 0.000 1.231 58 P CA -0.324 62.733 63.100 -0.071 0.000 0.790 58 P CB 0.570 32.237 31.700 -0.054 0.000 0.951 59 G N 0.634 109.379 108.800 -0.091 0.000 2.414 59 G HA2 0.386 4.345 3.960 -0.000 0.000 0.236 59 G HA3 0.386 4.345 3.960 -0.000 0.000 0.236 59 G C -0.479 174.327 174.900 -0.155 0.000 1.293 59 G CA 0.318 45.335 45.100 -0.139 0.000 0.869 59 G HN 0.561 nan 8.290 nan 0.000 0.556 60 T N 0.913 115.350 114.554 -0.194 0.000 2.993 60 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 60 T C 0.229 174.839 174.700 -0.149 0.000 1.115 60 T CA -0.640 61.384 62.100 -0.127 0.000 1.027 60 T CB 0.982 69.840 68.868 -0.017 0.000 1.116 60 T HN 0.399 nan 8.240 nan 0.000 0.464 61 Y N 2.408 122.762 120.300 0.090 0.000 2.448 61 Y HA 0.387 4.937 4.550 -0.000 0.000 0.289 61 Y C 1.818 177.845 175.900 0.212 0.000 1.114 61 Y CA 0.294 58.470 58.100 0.127 0.000 1.235 61 Y CB 0.664 39.184 38.460 0.100 0.000 1.045 61 Y HN 0.593 nan 8.280 nan 0.000 0.554 62 S N -1.523 114.380 115.700 0.338 0.000 3.341 62 S HA 0.870 5.340 4.470 -0.000 0.000 0.326 62 S C -1.135 173.613 174.600 0.246 0.000 1.178 62 S CA 0.031 58.444 58.200 0.356 0.000 1.002 62 S CB 0.381 63.858 63.200 0.461 0.000 1.385 62 S HN 0.059 nan 8.310 nan 0.000 0.710 75 Q N 0.561 120.357 119.800 -0.007 0.000 2.436 75 Q HA 0.396 4.736 4.340 -0.000 0.000 0.209 75 Q C 2.273 178.273 176.000 -0.001 0.000 0.965 75 Q CA 1.451 57.241 55.803 -0.022 0.000 0.910 75 Q CB -0.887 27.829 28.738 -0.036 0.000 0.980 75 Q HN 0.861 nan 8.270 nan 0.000 0.491 76 I N 0.300 120.868 120.570 -0.003 0.000 2.193 76 I HA -0.086 4.084 4.170 -0.000 0.000 0.240 76 I C 2.854 178.980 176.117 0.016 0.000 1.084 76 I CA 1.248 62.547 61.300 -0.001 0.000 1.365 76 I CB -0.311 37.680 38.000 -0.016 0.000 1.064 76 I HN 0.336 nan 8.210 nan 0.000 0.410 77 A N -0.429 122.392 122.820 0.001 0.000 2.014 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 77 A C 2.446 180.033 177.584 0.005 0.000 1.163 77 A CA 1.267 53.301 52.037 -0.005 0.000 0.652 77 A CB -1.192 17.793 19.000 -0.025 0.000 0.808 77 A HN 0.622 nan 8.150 nan 0.000 0.449 78 C N -0.964 118.345 119.300 0.015 0.000 2.413 78 C HA -0.165 4.294 4.460 -0.000 0.000 0.276 78 C C 2.625 177.632 174.990 0.028 0.000 1.248 78 C CA 1.507 60.533 59.018 0.013 0.000 1.742 78 C CB -1.288 26.449 27.740 -0.005 0.000 2.017 78 C HN 0.759 nan 8.230 nan 0.000 0.481 79 H N -1.551 117.503 119.070 -0.026 0.000 2.363 79 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 79 H C 2.522 177.838 175.328 -0.020 0.000 1.074 79 H CA 2.288 58.329 56.048 -0.013 0.000 1.354 79 H CB -0.738 29.020 29.762 -0.006 0.000 1.397 79 H HN 0.663 nan 8.280 nan 0.000 0.516 80 Y N 1.568 121.873 120.300 0.009 0.000 2.256 80 Y HA -0.143 4.406 4.550 -0.000 0.000 0.288 80 Y C 2.723 178.553 175.900 -0.117 0.000 1.155 80 Y CA 1.564 59.639 58.100 -0.042 0.000 1.203 80 Y CB -0.592 37.872 38.460 0.007 0.000 0.980 80 Y HN 0.159 nan 8.280 nan 0.000 0.530 81 I N -0.550 119.952 120.570 -0.113 0.000 2.141 81 I HA -0.058 4.112 4.170 -0.000 0.000 0.236 81 I C 1.414 177.431 176.117 -0.166 0.000 1.071 81 I CA 0.755 61.981 61.300 -0.122 0.000 1.345 81 I CB -1.271 36.665 38.000 -0.107 0.000 1.066 81 I HN 0.399 nan 8.210 nan 0.000 0.406 82 L N 1.555 122.664 121.223 -0.190 0.000 2.511 82 L HA 0.043 4.383 4.340 -0.000 0.000 0.239 82 L C 1.074 177.789 176.870 -0.258 0.000 1.400 82 L CA 0.353 55.063 54.840 -0.217 0.000 1.226 82 L CB -0.773 41.160 42.059 -0.210 0.000 1.475 82 L HN 0.340 nan 8.230 nan 0.000 0.428 83 S N -1.556 114.003 115.700 -0.235 0.000 3.984 83 S HA 0.527 4.997 4.470 -0.000 0.000 0.221 83 S C 0.964 175.489 174.600 -0.124 0.000 1.149 83 S CA 0.313 58.381 58.200 -0.220 0.000 0.950 83 S CB 0.531 63.533 63.200 -0.330 0.000 1.216 83 S HN 0.580 nan 8.310 nan 0.000 0.547 84 G N 0.609 109.344 108.800 -0.109 0.000 2.247 84 G HA2 0.184 4.144 3.960 -0.000 0.000 0.111 84 G HA3 0.184 4.144 3.960 -0.000 0.000 0.111 84 G C 0.185 175.053 174.900 -0.054 0.000 1.045 84 G CA 1.051 46.107 45.100 -0.073 0.000 0.715 84 G HN 0.851 nan 8.290 nan 0.000 0.485 85 D N -0.434 119.933 120.400 -0.055 0.000 2.262 85 D HA 0.687 5.327 4.640 -0.000 0.000 0.212 85 D C 1.447 177.722 176.300 -0.042 0.000 0.964 85 D CA 1.618 55.595 54.000 -0.038 0.000 0.875 85 D CB 0.103 40.887 40.800 -0.027 0.000 0.996 85 D HN 1.596 nan 8.370 nan 0.000 0.497 86 A N 0.419 123.209 122.820 -0.049 0.000 2.316 86 A HA 0.483 4.803 4.320 -0.000 0.000 0.284 86 A C 0.406 177.957 177.584 -0.055 0.000 1.115 86 A CA -0.050 51.956 52.037 -0.052 0.000 0.812 86 A CB 0.767 19.739 19.000 -0.047 0.000 1.064 86 A HN 0.234 nan 8.150 nan 0.000 0.489 87 D N 0.140 120.501 120.400 -0.066 0.000 2.301 87 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 87 D C 0.112 176.390 176.300 -0.036 0.000 0.979 87 D CA 0.937 54.904 54.000 -0.055 0.000 0.874 87 D CB 0.364 41.109 40.800 -0.091 0.000 0.968 87 D HN 0.420 nan 8.370 nan 0.000 0.510 88 L N 0.251 121.442 121.223 -0.053 0.000 2.506 88 L HA 0.380 4.720 4.340 -0.000 0.000 0.257 88 L C -1.943 174.911 176.870 -0.027 0.000 0.964 88 L CA -0.660 54.163 54.840 -0.028 0.000 0.836 88 L CB 2.323 44.363 42.059 -0.032 0.000 1.384 88 L HN -0.268 nan 8.230 nan 0.000 0.410 89 L N 4.115 125.329 121.223 -0.015 0.000 2.334 89 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 89 L C -0.776 176.097 176.870 0.005 0.000 1.013 89 L CA -0.677 54.156 54.840 -0.011 0.000 0.816 89 L CB 2.113 44.156 42.059 -0.027 0.000 1.278 89 L HN 0.507 nan 8.230 nan 0.000 0.431 90 I N 2.244 122.823 120.570 0.015 0.000 2.347 90 I HA 0.139 4.309 4.170 -0.000 0.000 0.283 90 I C -0.150 175.973 176.117 0.009 0.000 1.058 90 I CA -0.311 61.002 61.300 0.021 0.000 1.202 90 I CB 0.955 38.979 38.000 0.040 0.000 1.386 90 I HN 0.503 nan 8.210 nan 0.000 0.475 91 N N 6.423 125.125 118.700 0.002 0.000 2.421 91 N HA 0.114 4.854 4.740 -0.000 0.000 0.260 91 N C -0.637 174.874 175.510 0.001 0.000 1.173 91 N CA -0.139 52.909 53.050 -0.004 0.000 0.960 91 N CB 0.612 39.093 38.487 -0.009 0.000 1.273 91 N HN 0.243 nan 8.380 nan 0.000 0.497 92 V N 3.945 123.858 119.914 -0.001 0.000 2.470 92 V HA 0.167 4.287 4.120 -0.000 0.000 0.276 92 V C 0.198 176.292 176.094 0.001 0.000 1.040 92 V CA -0.344 61.956 62.300 0.000 0.000 1.008 92 V CB 0.781 32.603 31.823 -0.002 0.000 0.990 92 V HN 0.307 nan 8.190 nan 0.000 0.477 93 V N 4.105 124.023 119.914 0.008 0.000 2.531 93 V HA 0.323 4.442 4.120 -0.000 0.000 0.301 93 V C -0.317 175.787 176.094 0.017 0.000 1.034 93 V CA -0.815 61.494 62.300 0.016 0.000 0.865 93 V CB 2.132 33.967 31.823 0.020 0.000 0.995 93 V HN 0.947 nan 8.190 nan 0.000 0.424 94 D N 3.728 124.142 120.400 0.023 0.000 2.348 94 D HA 0.408 5.048 4.640 -0.000 0.000 0.253 94 D C 0.916 177.233 176.300 0.027 0.000 1.161 94 D CA 0.372 54.387 54.000 0.024 0.000 0.876 94 D CB 2.021 42.840 40.800 0.031 0.000 1.160 94 D HN 0.599 nan 8.370 nan 0.000 0.459 95 A N 3.035 125.867 122.820 0.021 0.000 2.014 95 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 95 A C 2.067 179.663 177.584 0.021 0.000 1.163 95 A CA 1.372 53.421 52.037 0.019 0.000 0.652 95 A CB -0.556 18.452 19.000 0.014 0.000 0.808 95 A HN 0.625 nan 8.150 nan 0.000 0.449 96 S N -0.121 115.593 115.700 0.022 0.000 2.453 96 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 96 S C 0.671 175.289 174.600 0.030 0.000 1.005 96 S CA 0.764 58.978 58.200 0.023 0.000 0.949 96 S CB -0.202 63.011 63.200 0.022 0.000 0.774 96 S HN 0.490 nan 8.310 nan 0.000 0.510 97 N N 1.006 119.728 118.700 0.037 0.000 2.696 97 N HA 0.292 5.032 4.740 -0.000 0.000 0.308 97 N C 0.153 175.695 175.510 0.054 0.000 1.915 97 N CA -0.156 52.923 53.050 0.048 0.000 0.906 97 N CB 1.289 39.812 38.487 0.061 0.000 1.284 97 N HN 0.193 nan 8.380 nan 0.000 0.488 98 L N 1.129 122.378 121.223 0.043 0.000 2.017 98 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 98 L C 2.222 179.124 176.870 0.053 0.000 1.073 98 L CA 2.002 56.867 54.840 0.042 0.000 0.745 98 L CB -0.216 41.859 42.059 0.027 0.000 0.894 98 L HN 0.349 nan 8.230 nan 0.000 0.432 99 E N -0.789 119.440 120.200 0.048 0.000 2.085 99 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 99 E C 2.324 178.978 176.600 0.089 0.000 0.994 99 E CA 1.742 58.175 56.400 0.055 0.000 0.801 99 E CB 0.038 29.764 29.700 0.043 0.000 0.743 99 E HN 0.544 nan 8.360 nan 0.000 0.453 100 R N 1.108 121.663 120.500 0.092 0.000 2.075 100 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 100 R C 1.812 178.214 176.300 0.170 0.000 1.126 100 R CA 1.663 57.835 56.100 0.119 0.000 0.963 100 R CB -1.623 28.743 30.300 0.111 0.000 0.858 100 R HN 0.303 nan 8.270 nan 0.000 0.435 101 N N 0.235 119.020 118.700 0.141 0.000 2.309 101 N HA -0.005 4.735 4.740 -0.000 0.000 0.182 101 N C 1.711 177.304 175.510 0.137 0.000 1.018 101 N CA 1.195 54.326 53.050 0.136 0.000 0.876 101 N CB 0.013 38.551 38.487 0.085 0.000 0.972 101 N HN 0.352 nan 8.380 nan 0.000 0.434 102 L N -0.006 121.295 121.223 0.131 0.000 2.376 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 102 L C 2.151 179.109 176.870 0.147 0.000 1.133 102 L CA 0.414 55.320 54.840 0.109 0.000 0.816 102 L CB -0.326 41.779 42.059 0.078 0.000 0.933 102 L HN 0.168 nan 8.230 nan 0.000 0.449 103 Y N 0.375 120.728 120.300 0.088 0.000 2.165 103 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 103 Y C 2.266 178.233 175.900 0.112 0.000 1.155 103 Y CA 1.791 59.957 58.100 0.110 0.000 1.164 103 Y CB -0.012 38.527 38.460 0.132 0.000 0.978 103 Y HN 0.108 nan 8.280 nan 0.000 0.513 104 L N -0.571 120.732 121.223 0.134 0.000 2.072 104 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 104 L C 2.222 179.077 176.870 -0.025 0.000 1.079 104 L CA 2.413 57.275 54.840 0.036 0.000 0.752 104 L CB -1.155 40.956 42.059 0.086 0.000 0.906 104 L HN 0.214 nan 8.230 nan 0.000 0.436 105 T N 0.037 114.594 114.554 0.005 0.000 2.665 105 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 105 T C 1.831 176.507 174.700 -0.039 0.000 1.035 105 T CA 1.970 64.063 62.100 -0.012 0.000 1.151 105 T CB -0.528 68.347 68.868 0.011 0.000 0.862 105 T HN 0.297 nan 8.240 nan 0.000 0.438 106 L N 0.915 122.114 121.223 -0.040 0.000 2.083 106 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 106 L C 2.570 179.393 176.870 -0.079 0.000 1.083 106 L CA 1.699 56.511 54.840 -0.046 0.000 0.752 106 L CB -0.586 41.453 42.059 -0.033 0.000 0.899 106 L HN 0.275 nan 8.230 nan 0.000 0.433 107 Q N -0.845 118.872 119.800 -0.139 0.000 2.050 107 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 107 Q C 2.259 178.088 176.000 -0.284 0.000 0.980 107 Q CA 1.947 57.643 55.803 -0.178 0.000 0.840 107 Q CB -0.294 28.346 28.738 -0.162 0.000 0.898 107 Q HN 0.532 nan 8.270 nan 0.000 0.424 108 L N 0.184 121.286 121.223 -0.201 0.000 2.131 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 108 L C 2.195 178.961 176.870 -0.175 0.000 1.092 108 L CA 0.887 55.609 54.840 -0.197 0.000 0.759 108 L CB -0.332 41.653 42.059 -0.122 0.000 0.903 108 L HN 0.219 nan 8.230 nan 0.000 0.435 109 L N -1.117 120.032 121.223 -0.124 0.000 2.209 109 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 109 L C 2.486 179.310 176.870 -0.077 0.000 1.094 109 L CA 0.675 55.466 54.840 -0.081 0.000 0.790 109 L CB -0.349 41.685 42.059 -0.042 0.000 0.932 109 L HN 0.202 nan 8.230 nan 0.000 0.447 110 E N 0.386 120.533 120.200 -0.089 0.000 2.150 110 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 110 E C 2.250 178.754 176.600 -0.160 0.000 0.985 110 E CA 0.966 57.345 56.400 -0.035 0.000 0.814 110 E CB 0.010 29.775 29.700 0.107 0.000 0.752 110 E HN 0.479 nan 8.360 nan 0.000 0.466 111 L N -0.399 120.593 121.223 -0.385 0.000 2.376 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.219 111 L C 1.365 178.112 176.870 -0.205 0.000 1.133 111 L CA 0.605 55.197 54.840 -0.413 0.000 0.816 111 L CB -0.088 41.612 42.059 -0.598 0.000 0.933 111 L HN 0.270 nan 8.230 nan 0.000 0.449 112 G N 0.938 109.649 108.800 -0.149 0.000 2.182 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 112 G C 0.114 174.961 174.900 -0.089 0.000 1.042 112 G CA -0.151 44.896 45.100 -0.089 0.000 0.775 112 G HN 0.298 nan 8.290 nan 0.000 0.501 113 I N 1.120 121.622 120.570 -0.114 0.000 2.471 113 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 113 I C -1.725 174.357 176.117 -0.059 0.000 1.079 113 I CA -2.199 59.045 61.300 -0.094 0.000 1.398 113 I CB 0.874 38.802 38.000 -0.120 0.000 1.403 113 I HN -0.123 nan 8.210 nan 0.000 0.530 114 P HA 0.018 nan 4.420 nan 0.000 0.262 114 P C -0.807 176.491 177.300 -0.004 0.000 1.199 114 P CA -0.180 62.917 63.100 -0.004 0.000 0.763 114 P CB 0.219 31.936 31.700 0.028 0.000 0.790 115 C N 3.377 122.677 119.300 -0.001 0.000 3.086 115 C HA 0.698 5.158 4.460 -0.000 0.000 0.311 115 C C -0.964 174.034 174.990 0.013 0.000 1.260 115 C CA -1.072 57.946 59.018 0.000 0.000 1.426 115 C CB 0.529 28.257 27.740 -0.019 0.000 1.826 115 C HN 0.430 nan 8.230 nan 0.000 0.474 116 I N 3.009 123.591 120.570 0.019 0.000 2.382 116 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 116 I C -0.038 176.089 176.117 0.016 0.000 1.007 116 I CA -0.512 60.802 61.300 0.024 0.000 1.142 116 I CB 1.729 39.753 38.000 0.039 0.000 1.289 116 I HN 0.615 nan 8.210 nan 0.000 0.453 117 V N 5.969 125.890 119.914 0.012 0.000 2.529 117 V HA 0.195 4.315 4.120 -0.000 0.000 0.292 117 V C 0.750 176.850 176.094 0.011 0.000 1.028 117 V CA -0.071 62.234 62.300 0.009 0.000 1.074 117 V CB 0.972 32.799 31.823 0.007 0.000 0.958 117 V HN 0.813 nan 8.190 nan 0.000 0.481 118 A N 7.062 129.888 122.820 0.010 0.000 2.316 118 A HA 0.605 4.925 4.320 -0.000 0.000 0.324 118 A C -0.376 177.212 177.584 0.007 0.000 1.375 118 A CA -0.546 51.496 52.037 0.008 0.000 0.882 118 A CB 0.140 19.145 19.000 0.008 0.000 1.152 118 A HN 0.823 nan 8.150 nan 0.000 0.512 119 L N 2.761 123.989 121.223 0.007 0.000 2.477 119 L HA 0.112 4.451 4.340 -0.000 0.000 0.272 119 L C 0.436 177.309 176.870 0.005 0.000 1.157 119 L CA -0.040 54.805 54.840 0.008 0.000 0.889 119 L CB 0.263 42.327 42.059 0.008 0.000 1.158 119 L HN 0.816 nan 8.230 nan 0.000 0.473 120 N N 2.817 121.520 118.700 0.006 0.000 2.619 120 N HA 0.528 5.268 4.740 -0.000 0.000 0.294 120 N C -0.056 175.458 175.510 0.007 0.000 1.279 120 N CA -0.540 52.512 53.050 0.004 0.000 0.867 120 N CB 1.126 39.614 38.487 0.003 0.000 1.329 120 N HN 0.491 nan 8.380 nan 0.000 0.557 121 M N 0.581 120.184 119.600 0.005 0.000 2.461 121 M HA -0.216 4.264 4.480 -0.000 0.000 0.203 121 M C -0.245 176.059 176.300 0.008 0.000 0.428 121 M CA 0.206 55.510 55.300 0.007 0.000 0.509 121 M CB -1.546 31.061 32.600 0.011 0.000 1.851 121 M HN 0.454 nan 8.290 nan 0.000 0.834 122 L N 1.067 122.294 121.223 0.005 0.000 2.217 122 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 122 L C 2.441 179.314 176.870 0.005 0.000 1.107 122 L CA 2.612 57.455 54.840 0.005 0.000 0.783 122 L CB -0.882 41.179 42.059 0.004 0.000 0.919 122 L HN 0.567 nan 8.230 nan 0.000 0.442 123 D N -0.330 120.073 120.400 0.004 0.000 2.219 123 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 123 D C 2.079 178.382 176.300 0.006 0.000 0.970 123 D CA 0.958 54.960 54.000 0.004 0.000 0.851 123 D CB -0.382 40.419 40.800 0.002 0.000 0.943 123 D HN 0.338 nan 8.370 nan 0.000 0.488 124 I N 1.013 121.587 120.570 0.007 0.000 2.333 124 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 124 I C 2.708 178.831 176.117 0.010 0.000 1.106 124 I CA 0.965 62.270 61.300 0.009 0.000 1.411 124 I CB -0.299 37.708 38.000 0.011 0.000 1.082 124 I HN 0.001 nan 8.210 nan 0.000 0.420 125 A N 0.894 123.720 122.820 0.010 0.000 1.933 125 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 125 A C 2.400 179.989 177.584 0.008 0.000 1.175 125 A CA 2.072 54.115 52.037 0.011 0.000 0.628 125 A CB -0.993 18.014 19.000 0.011 0.000 0.814 125 A HN 0.453 nan 8.150 nan 0.000 0.444 126 E N -0.555 119.649 120.200 0.007 0.000 2.150 126 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 126 E C 2.165 178.769 176.600 0.005 0.000 0.985 126 E CA 2.222 58.625 56.400 0.005 0.000 0.814 126 E CB -1.165 28.538 29.700 0.004 0.000 0.752 126 E HN 0.845 nan 8.360 nan 0.000 0.466 127 K N -0.462 119.942 120.400 0.006 0.000 2.097 127 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 127 K C 2.514 179.118 176.600 0.007 0.000 1.050 127 K CA 1.884 58.174 56.287 0.006 0.000 0.938 127 K CB -1.250 31.253 32.500 0.006 0.000 0.718 127 K HN 0.733 nan 8.250 nan 0.000 0.442 128 Q N 0.077 119.882 119.800 0.008 0.000 2.444 128 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 128 Q C 0.928 176.933 176.000 0.008 0.000 0.948 128 Q CA 0.749 56.558 55.803 0.009 0.000 0.946 128 Q CB -0.756 27.989 28.738 0.011 0.000 1.027 128 Q HN 0.872 nan 8.270 nan 0.000 0.513 129 N N -1.153 117.551 118.700 0.007 0.000 2.725 129 N HA -0.114 4.626 4.740 -0.000 0.000 0.256 129 N C -1.108 174.406 175.510 0.006 0.000 1.087 129 N CA 0.408 53.462 53.050 0.006 0.000 0.690 129 N CB -1.336 37.154 38.487 0.005 0.000 0.891 129 N HN 0.626 nan 8.380 nan 0.000 0.553 130 I N 0.130 120.704 120.570 0.007 0.000 2.418 130 I HA 0.574 4.744 4.170 -0.000 0.000 0.287 130 I C 0.720 176.841 176.117 0.006 0.000 1.008 130 I CA -0.628 60.676 61.300 0.007 0.000 1.104 130 I CB 1.750 39.755 38.000 0.009 0.000 1.264 130 I HN 0.251 nan 8.210 nan 0.000 0.438 131 R N 6.750 127.253 120.500 0.004 0.000 2.460 131 R HA 0.852 5.192 4.340 -0.000 0.000 0.303 131 R C -1.027 175.275 176.300 0.003 0.000 0.968 131 R CA -0.440 55.662 56.100 0.003 0.000 0.889 131 R CB 1.302 31.603 30.300 0.002 0.000 1.123 131 R HN 0.566 nan 8.270 nan 0.000 0.455 132 I N 1.721 122.293 120.570 0.003 0.000 2.436 132 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 132 I C -0.104 176.014 176.117 0.002 0.000 1.010 132 I CA -1.188 60.114 61.300 0.003 0.000 1.098 132 I CB 1.906 39.909 38.000 0.004 0.000 1.266 132 I HN 0.776 nan 8.210 nan 0.000 0.434 133 E N 4.556 124.756 120.200 0.000 0.000 1.932 133 E HA 0.143 4.493 4.350 -0.000 0.000 0.275 133 E C 0.806 177.406 176.600 0.000 0.000 1.159 133 E CA -0.211 56.189 56.400 -0.000 0.000 0.905 133 E CB 0.965 30.663 29.700 -0.002 0.000 1.059 133 E HN 0.426 nan 8.360 nan 0.000 0.400 134 I N 2.682 123.253 120.570 0.002 0.000 2.226 134 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 134 I C 1.609 177.727 176.117 0.002 0.000 1.100 134 I CA 1.459 62.761 61.300 0.003 0.000 1.374 134 I CB -0.046 37.956 38.000 0.004 0.000 1.057 134 I HN 0.417 nan 8.210 nan 0.000 0.413 135 D N -0.050 120.351 120.400 0.002 0.000 2.269 135 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 135 D C 2.209 178.508 176.300 -0.001 0.000 0.963 135 D CA 1.088 55.089 54.000 0.001 0.000 0.864 135 D CB -0.060 40.740 40.800 0.001 0.000 0.936 135 D HN 0.336 nan 8.370 nan 0.000 0.505 136 A N 0.073 122.892 122.820 -0.002 0.000 1.930 136 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 136 A C 1.989 179.570 177.584 -0.004 0.000 1.176 136 A CA 0.625 52.660 52.037 -0.004 0.000 0.632 136 A CB -0.497 18.500 19.000 -0.005 0.000 0.819 136 A HN 0.264 nan 8.150 nan 0.000 0.445 137 L N -0.251 120.971 121.223 -0.002 0.000 2.005 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 137 L C 2.542 179.412 176.870 -0.001 0.000 1.072 137 L CA 2.621 57.460 54.840 -0.002 0.000 0.744 137 L CB -0.840 41.220 42.059 0.001 0.000 0.895 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 S N -0.746 114.954 115.700 0.001 0.000 2.383 138 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 138 S C 2.121 176.721 174.600 0.000 0.000 1.030 138 S CA 1.351 59.552 58.200 0.002 0.000 1.002 138 S CB -0.513 62.689 63.200 0.004 0.000 0.829 138 S HN 0.676 nan 8.310 nan 0.000 0.467 139 A N 1.029 123.848 122.820 -0.001 0.000 1.898 139 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 139 A C 2.235 179.818 177.584 -0.003 0.000 1.181 139 A CA 1.426 53.462 52.037 -0.002 0.000 0.620 139 A CB -0.534 18.464 19.000 -0.003 0.000 0.819 139 A HN 0.574 nan 8.150 nan 0.000 0.442 140 R N -0.616 119.881 120.500 -0.004 0.000 2.073 140 R HA 0.100 4.440 4.340 -0.000 0.000 0.229 140 R C 1.986 178.285 176.300 -0.002 0.000 1.120 140 R CA 1.194 57.291 56.100 -0.005 0.000 0.967 140 R CB -0.327 29.967 30.300 -0.009 0.000 0.862 140 R HN 0.514 nan 8.270 nan 0.000 0.436 141 L N -1.319 119.903 121.223 -0.002 0.000 2.179 141 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 141 L C 1.282 178.152 176.870 -0.001 0.000 1.096 141 L CA 0.902 55.742 54.840 -0.001 0.000 0.779 141 L CB -0.226 41.832 42.059 -0.001 0.000 0.922 141 L HN 0.535 nan 8.230 nan 0.000 0.443 142 G N 0.143 108.942 108.800 -0.001 0.000 2.137 142 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 142 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 142 G C 0.049 174.948 174.900 -0.002 0.000 1.002 142 G CA 0.018 45.117 45.100 -0.001 0.000 0.702 142 G HN 0.520 nan 8.290 nan 0.000 0.515 143 C N -2.888 116.412 119.300 0.000 0.000 3.241 143 C HA 0.893 5.353 4.460 -0.000 0.000 0.312 143 C C -2.642 172.353 174.990 0.008 0.000 1.350 143 C CA -2.142 56.878 59.018 0.004 0.000 1.415 143 C CB 1.460 29.201 27.740 0.002 0.000 1.770 143 C HN 0.161 nan 8.230 nan 0.000 0.466 144 P HA 0.317 nan 4.420 nan 0.000 0.268 144 P C -0.777 176.532 177.300 0.015 0.000 1.204 144 P CA 0.101 63.211 63.100 0.018 0.000 0.768 144 P CB 0.522 32.239 31.700 0.029 0.000 0.842 145 V N 5.472 125.394 119.914 0.013 0.000 2.409 145 V HA 0.340 4.459 4.120 -0.000 0.000 0.291 145 V C -0.086 176.015 176.094 0.011 0.000 1.020 145 V CA -0.442 61.864 62.300 0.011 0.000 0.848 145 V CB 1.411 33.239 31.823 0.008 0.000 0.990 145 V HN 0.364 nan 8.190 nan 0.000 0.430 146 I N 7.033 127.610 120.570 0.011 0.000 2.382 146 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 146 I C -2.590 173.531 176.117 0.006 0.000 1.002 146 I CA -2.792 58.514 61.300 0.010 0.000 1.135 146 I CB 1.797 39.805 38.000 0.013 0.000 1.288 146 I HN 0.365 nan 8.210 nan 0.000 0.448 147 P HA 0.369 nan 4.420 nan 0.000 0.275 147 P C 0.252 177.551 177.300 -0.001 0.000 1.227 147 P CA -0.133 62.969 63.100 0.002 0.000 0.781 147 P CB 1.587 33.289 31.700 0.002 0.000 0.906 148 L N 1.891 123.112 121.223 -0.003 0.000 3.223 148 L HA 0.213 4.553 4.340 -0.000 0.000 0.168 148 L C 0.074 176.939 176.870 -0.009 0.000 1.239 148 L CA -0.293 54.542 54.840 -0.008 0.000 0.856 148 L CB -0.302 41.751 42.059 -0.010 0.000 1.415 148 L HN -0.055 nan 8.230 nan 0.000 0.562 149 V N 1.533 121.443 119.914 -0.006 0.000 6.241 149 V HA -0.249 3.871 4.120 -0.000 0.000 0.296 149 V C 1.429 177.517 176.094 -0.010 0.000 0.558 149 V CA 0.531 62.828 62.300 -0.006 0.000 0.647 149 V CB -2.175 29.645 31.823 -0.005 0.000 0.380 149 V HN 0.549 nan 8.190 nan 0.000 0.685 150 S N 1.319 117.013 115.700 -0.010 0.000 2.378 150 S HA -0.309 4.161 4.470 -0.000 0.000 0.229 150 S C 2.133 176.725 174.600 -0.014 0.000 1.052 150 S CA 2.582 60.773 58.200 -0.015 0.000 1.084 150 S CB -0.308 62.885 63.200 -0.010 0.000 0.950 150 S HN 1.204 nan 8.310 nan 0.000 0.440 151 T N 0.852 115.402 114.554 -0.008 0.000 2.635 151 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 151 T C 1.423 176.117 174.700 -0.010 0.000 1.040 151 T CA 1.580 63.676 62.100 -0.007 0.000 1.156 151 T CB -0.808 68.058 68.868 -0.003 0.000 0.863 151 T HN 0.519 nan 8.240 nan 0.000 0.430 152 R N 2.068 122.563 120.500 -0.009 0.000 3.235 152 R HA 0.630 4.969 4.340 -0.000 0.000 0.232 152 R C 0.861 177.153 176.300 -0.014 0.000 1.475 152 R CA -0.020 56.074 56.100 -0.010 0.000 1.405 152 R CB -1.085 29.211 30.300 -0.007 0.000 1.266 152 R HN 0.772 nan 8.270 nan 0.000 0.650 153 G N 0.097 108.885 108.800 -0.019 0.000 2.113 153 G HA2 0.307 4.267 3.960 -0.000 0.000 0.263 153 G HA3 0.307 4.267 3.960 -0.000 0.000 0.263 153 G C 0.894 175.780 174.900 -0.023 0.000 0.954 153 G CA 0.585 45.669 45.100 -0.026 0.000 0.996 153 G HN 1.075 nan 8.290 nan 0.000 0.381 154 R N 1.946 122.432 120.500 -0.022 0.000 3.007 154 R HA 0.446 4.786 4.340 -0.000 0.000 0.162 154 R C 2.291 178.580 176.300 -0.019 0.000 1.083 154 R CA 1.009 57.098 56.100 -0.018 0.000 1.093 154 R CB -0.548 29.744 30.300 -0.012 0.000 1.305 154 R HN 1.064 nan 8.270 nan 0.000 0.511 155 G N 1.028 109.817 108.800 -0.019 0.000 3.094 155 G HA2 0.322 4.282 3.960 -0.000 0.000 0.208 155 G HA3 0.322 4.282 3.960 -0.000 0.000 0.208 155 G C 1.474 176.359 174.900 -0.025 0.000 1.189 155 G CA 0.953 46.043 45.100 -0.017 0.000 0.856 155 G HN 0.923 nan 8.290 nan 0.000 0.510 156 I N -0.428 120.119 120.570 -0.038 0.000 2.315 156 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 156 I C 2.453 178.546 176.117 -0.039 0.000 1.117 156 I CA 1.987 63.252 61.300 -0.059 0.000 1.404 156 I CB -0.475 37.476 38.000 -0.081 0.000 1.071 156 I HN 0.279 nan 8.210 nan 0.000 0.419 157 E N 0.861 121.048 120.200 -0.021 0.000 2.047 157 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 157 E C 2.575 179.179 176.600 0.007 0.000 0.987 157 E CA 1.504 57.901 56.400 -0.005 0.000 0.799 157 E CB -0.432 29.266 29.700 -0.003 0.000 0.752 157 E HN 0.746 nan 8.360 nan 0.000 0.449 158 A N 1.142 123.965 122.820 0.005 0.000 1.968 158 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 158 A C 2.257 179.854 177.584 0.022 0.000 1.169 158 A CA 0.648 52.694 52.037 0.014 0.000 0.638 158 A CB -0.481 18.524 19.000 0.009 0.000 0.812 158 A HN 0.187 nan 8.150 nan 0.000 0.446 159 L N -0.787 120.445 121.223 0.014 0.000 2.044 159 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 159 L C 2.489 179.392 176.870 0.055 0.000 1.075 159 L CA 1.551 56.405 54.840 0.024 0.000 0.747 159 L CB -0.283 41.774 42.059 -0.003 0.000 0.903 159 L HN 0.345 nan 8.230 nan 0.000 0.435 160 K N -0.427 120.006 120.400 0.055 0.000 2.103 160 K HA -0.238 4.081 4.320 -0.000 0.000 0.207 160 K C 1.936 178.599 176.600 0.106 0.000 1.048 160 K CA 1.349 57.703 56.287 0.111 0.000 0.930 160 K CB -0.188 32.371 32.500 0.099 0.000 0.716 160 K HN 0.164 nan 8.250 nan 0.000 0.444 161 L N 0.577 121.845 121.223 0.073 0.000 2.093 161 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 161 L C 2.132 179.052 176.870 0.084 0.000 1.085 161 L CA 1.384 56.266 54.840 0.070 0.000 0.755 161 L CB -0.311 41.776 42.059 0.047 0.000 0.904 161 L HN 0.091 nan 8.230 nan 0.000 0.435 162 A N -0.399 122.468 122.820 0.079 0.000 1.930 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 162 A C 2.202 179.860 177.584 0.123 0.000 1.175 162 A CA 1.795 53.883 52.037 0.085 0.000 0.627 162 A CB -0.769 18.270 19.000 0.064 0.000 0.815 162 A HN 0.484 nan 8.150 nan 0.000 0.443 163 I N -0.149 120.495 120.570 0.124 0.000 2.179 163 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 163 I C 1.813 178.045 176.117 0.193 0.000 1.088 163 I CA 1.435 62.808 61.300 0.120 0.000 1.357 163 I CB -0.385 37.678 38.000 0.104 0.000 1.051 163 I HN 0.227 nan 8.210 nan 0.000 0.409 164 D N 0.855 121.386 120.400 0.219 0.000 2.178 164 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 164 D C 1.872 178.363 176.300 0.319 0.000 0.980 164 D CA 1.151 55.323 54.000 0.287 0.000 0.842 164 D CB -0.119 40.773 40.800 0.154 0.000 0.948 164 D HN 0.336 nan 8.370 nan 0.000 0.472 165 R N 0.335 120.971 120.500 0.225 0.000 2.426 165 R HA 0.076 4.416 4.340 -0.000 0.000 0.263 165 R C 0.178 176.564 176.300 0.144 0.000 0.961 165 R CA -0.403 55.787 56.100 0.151 0.000 1.086 165 R CB -0.180 30.171 30.300 0.085 0.000 1.186 165 R HN 0.316 nan 8.270 nan 0.000 0.537 166 Y N 1.570 121.894 120.300 0.039 0.000 2.788 166 Y HA -0.045 4.504 4.550 -0.000 0.000 0.341 166 Y C 0.090 175.993 175.900 0.006 0.000 1.258 166 Y CA -0.339 57.768 58.100 0.012 0.000 1.503 166 Y CB 0.497 38.948 38.460 -0.015 0.000 1.325 166 Y HN -0.029 nan 8.280 nan 0.000 0.614 167 K N 1.766 122.055 120.400 -0.186 0.000 2.670 167 K HA 0.761 5.081 4.320 -0.000 0.000 0.289 167 K C -1.607 174.931 176.600 -0.103 0.000 1.045 167 K CA -0.774 55.354 56.287 -0.266 0.000 0.834 167 K CB 0.512 32.896 32.500 -0.194 0.000 1.531 167 K HN 0.836 nan 8.250 nan 0.000 0.376 168 A N 1.303 124.068 122.820 -0.093 0.000 2.483 168 A HA 0.205 4.525 4.320 -0.000 0.000 0.238 168 A C -0.170 177.396 177.584 -0.031 0.000 1.070 168 A CA -0.316 51.693 52.037 -0.047 0.000 0.770 168 A CB -0.416 18.556 19.000 -0.046 0.000 1.008 168 A HN 0.592 nan 8.150 nan 0.000 0.497 169 N N 1.325 120.014 118.700 -0.019 0.000 2.381 169 N HA 0.086 4.826 4.740 -0.000 0.000 0.241 169 N C -0.137 175.365 175.510 -0.014 0.000 1.279 169 N CA 0.029 53.070 53.050 -0.014 0.000 0.896 169 N CB 0.291 38.769 38.487 -0.015 0.000 1.118 169 N HN 0.579 nan 8.380 nan 0.000 0.438 170 E N 0.682 120.877 120.200 -0.009 0.000 2.338 170 E HA -0.002 4.348 4.350 -0.000 0.000 0.272 170 E C 0.184 176.783 176.600 -0.002 0.000 1.029 170 E CA -0.232 56.164 56.400 -0.007 0.000 0.872 170 E CB 0.264 29.961 29.700 -0.004 0.000 1.015 170 E HN 0.380 nan 8.360 nan 0.000 0.417 171 N N 1.765 120.464 118.700 -0.001 0.000 2.530 171 N HA -0.046 4.694 4.740 -0.000 0.000 0.216 171 N C -0.588 174.930 175.510 0.013 0.000 1.315 171 N CA 0.045 53.099 53.050 0.006 0.000 0.858 171 N CB -0.050 38.440 38.487 0.005 0.000 1.138 171 N HN 0.180 nan 8.380 nan 0.000 0.473 172 V N 0.565 120.487 119.914 0.012 0.000 2.614 172 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 172 V C 0.394 176.504 176.094 0.028 0.000 1.049 172 V CA -0.658 61.652 62.300 0.016 0.000 1.038 172 V CB 0.863 32.691 31.823 0.009 0.000 0.980 172 V HN 0.356 nan 8.190 nan 0.000 0.481 173 E N 4.998 125.220 120.200 0.037 0.000 2.366 173 E HA 0.122 4.471 4.350 -0.000 0.000 0.266 173 E C 0.144 176.771 176.600 0.044 0.000 1.015 173 E CA -0.180 56.253 56.400 0.056 0.000 0.906 173 E CB 0.805 30.550 29.700 0.076 0.000 0.979 173 E HN 0.712 nan 8.360 nan 0.000 0.443 174 L N 3.832 125.084 121.223 0.049 0.000 2.370 174 L HA 0.170 4.510 4.340 -0.000 0.000 0.191 174 L C 0.405 177.276 176.870 0.001 0.000 1.203 174 L CA -0.096 54.759 54.840 0.026 0.000 0.825 174 L CB -0.232 41.848 42.059 0.034 0.000 1.048 174 L HN 0.326 nan 8.230 nan 0.000 0.487 175 V N -0.315 119.581 119.914 -0.029 0.000 2.509 175 V HA 0.104 4.224 4.120 -0.000 0.000 0.284 175 V C -0.630 175.325 176.094 -0.232 0.000 1.047 175 V CA -0.435 61.737 62.300 -0.212 0.000 0.952 175 V CB 0.931 32.476 31.823 -0.464 0.000 0.988 175 V HN 0.261 nan 8.190 nan 0.000 0.469 176 H N 4.292 123.182 119.070 -0.301 0.000 2.724 176 H HA 0.450 5.006 4.556 0.000 0.000 0.278 176 H C -0.883 174.333 175.328 -0.187 0.000 1.159 176 H CA -0.327 55.624 56.048 -0.162 0.000 1.254 176 H CB -0.091 29.629 29.762 -0.070 0.000 1.412 176 H HN 0.570 nan 8.280 nan 0.000 0.488 177 Y N 2.332 122.518 120.300 -0.190 0.000 2.307 177 Y HA 0.412 4.962 4.550 -0.000 0.000 0.324 177 Y C 0.910 176.668 175.900 -0.237 0.000 1.238 177 Y CA -0.619 57.404 58.100 -0.129 0.000 1.280 177 Y CB 0.916 39.335 38.460 -0.068 0.000 1.248 177 Y HN 0.686 nan 8.280 nan 0.000 0.508 178 A N 1.965 124.824 122.820 0.064 0.000 2.498 178 A HA -0.011 4.309 4.320 -0.000 0.000 0.239 178 A C 1.379 178.948 177.584 -0.025 0.000 1.068 178 A CA -0.370 51.665 52.037 -0.003 0.000 0.766 178 A CB 0.311 19.313 19.000 0.004 0.000 1.003 178 A HN 0.959 nan 8.150 nan 0.000 0.497 179 Q N 2.288 122.064 119.800 -0.040 0.000 2.077 179 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 179 Q C -0.953 175.027 176.000 -0.034 0.000 0.989 179 Q CA 2.994 58.777 55.803 -0.033 0.000 0.853 179 Q CB -1.025 27.703 28.738 -0.016 0.000 0.907 179 Q HN 0.666 nan 8.270 nan 0.000 0.418 180 P HA -0.133 nan 4.420 nan 0.000 0.218 180 P C 0.822 178.087 177.300 -0.058 0.000 1.149 180 P CA 1.113 64.183 63.100 -0.049 0.000 0.817 180 P CB -0.070 31.594 31.700 -0.060 0.000 0.785 181 L N -1.692 119.495 121.223 -0.059 0.000 2.083 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 181 L C 2.403 179.209 176.870 -0.107 0.000 1.083 181 L CA 1.213 56.006 54.840 -0.079 0.000 0.752 181 L CB -0.875 41.151 42.059 -0.055 0.000 0.899 181 L HN -0.037 nan 8.230 nan 0.000 0.433 182 L N -0.554 120.622 121.223 -0.079 0.000 2.056 182 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 182 L C 2.399 179.231 176.870 -0.064 0.000 1.078 182 L CA 0.884 55.678 54.840 -0.077 0.000 0.749 182 L CB -0.646 41.392 42.059 -0.035 0.000 0.901 182 L HN 0.327 nan 8.230 nan 0.000 0.433 183 N N -0.002 118.668 118.700 -0.051 0.000 2.069 183 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 183 N C 1.860 177.338 175.510 -0.053 0.000 1.031 183 N CA 1.310 54.333 53.050 -0.045 0.000 0.852 183 N CB -0.202 38.262 38.487 -0.037 0.000 1.018 183 N HN 0.246 nan 8.380 nan 0.000 0.423 184 E N 0.845 121.009 120.200 -0.061 0.000 2.051 184 E HA 0.028 4.377 4.350 -0.000 0.000 0.192 184 E C 1.891 178.448 176.600 -0.073 0.000 0.991 184 E CA 1.163 57.525 56.400 -0.063 0.000 0.799 184 E CB -0.474 29.188 29.700 -0.064 0.000 0.748 184 E HN 0.355 nan 8.360 nan 0.000 0.449 185 A N 0.711 123.474 122.820 -0.094 0.000 1.972 185 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 185 A C 1.993 179.535 177.584 -0.071 0.000 1.169 185 A CA 1.904 53.879 52.037 -0.103 0.000 0.635 185 A CB -0.601 18.306 19.000 -0.154 0.000 0.810 185 A HN 0.267 nan 8.150 nan 0.000 0.446 186 D N 0.197 120.560 120.400 -0.062 0.000 2.077 186 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 186 D C 2.419 178.689 176.300 -0.051 0.000 0.986 186 D CA 2.209 56.181 54.000 -0.045 0.000 0.829 186 D CB -0.207 40.570 40.800 -0.038 0.000 0.983 186 D HN 0.454 nan 8.370 nan 0.000 0.453 187 S N -0.174 115.489 115.700 -0.062 0.000 2.400 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 187 S C 2.401 176.939 174.600 -0.104 0.000 1.025 187 S CA 0.811 58.961 58.200 -0.084 0.000 0.993 187 S CB -0.795 62.353 63.200 -0.087 0.000 0.808 187 S HN 0.356 nan 8.310 nan 0.000 0.478 188 L N 1.122 122.300 121.223 -0.076 0.000 2.093 188 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 188 L C 3.153 180.001 176.870 -0.036 0.000 1.085 188 L CA 1.167 55.975 54.840 -0.054 0.000 0.755 188 L CB -0.749 41.290 42.059 -0.034 0.000 0.904 188 L HN 0.489 nan 8.230 nan 0.000 0.435 189 A N -0.121 122.680 122.820 -0.032 0.000 1.968 189 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 189 A C 2.250 179.826 177.584 -0.014 0.000 1.169 189 A CA 1.140 53.170 52.037 -0.011 0.000 0.638 189 A CB -0.230 18.766 19.000 -0.006 0.000 0.812 189 A HN 0.298 nan 8.150 nan 0.000 0.446 190 K N -0.289 120.090 120.400 -0.035 0.000 2.211 190 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 190 K C 1.287 177.866 176.600 -0.034 0.000 1.050 190 K CA 1.379 57.645 56.287 -0.035 0.000 0.945 190 K CB -0.076 32.394 32.500 -0.050 0.000 0.732 190 K HN 0.389 nan 8.250 nan 0.000 0.451 191 V N 0.714 120.601 119.914 -0.045 0.000 3.590 191 V HA 0.068 4.188 4.120 -0.000 0.000 0.265 191 V C 1.081 177.186 176.094 0.019 0.000 1.239 191 V CA 0.124 62.410 62.300 -0.024 0.000 1.117 191 V CB -0.357 31.428 31.823 -0.063 0.000 0.818 191 V HN 0.233 nan 8.190 nan 0.000 0.451 192 M N 0.883 120.495 119.600 0.020 0.000 2.207 192 M HA 0.212 4.692 4.480 -0.000 0.000 0.311 192 M C -2.025 174.300 176.300 0.042 0.000 1.127 192 M CA -1.143 54.182 55.300 0.042 0.000 1.181 192 M CB -0.037 32.590 32.600 0.045 0.000 1.409 192 M HN -0.026 nan 8.290 nan 0.000 0.461 193 P HA -0.064 nan 4.420 nan 0.000 0.263 193 P C -0.038 177.287 177.300 0.040 0.000 1.175 193 P CA 0.403 63.535 63.100 0.052 0.000 0.761 193 P CB 0.547 32.290 31.700 0.072 0.000 0.794 194 S N 2.207 117.926 115.700 0.032 0.000 2.406 194 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 194 S C 1.454 176.067 174.600 0.022 0.000 1.020 194 S CA 1.372 59.586 58.200 0.023 0.000 0.965 194 S CB -0.696 62.516 63.200 0.019 0.000 0.798 194 S HN 0.628 nan 8.310 nan 0.000 0.488 195 D N 1.532 121.948 120.400 0.027 0.000 2.218 195 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 195 D C 0.863 177.173 176.300 0.017 0.000 0.976 195 D CA 0.595 54.609 54.000 0.022 0.000 0.853 195 D CB -0.571 40.246 40.800 0.028 0.000 0.939 195 D HN 0.620 nan 8.370 nan 0.000 0.481 196 I N -0.456 120.127 120.570 0.022 0.000 2.385 196 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 196 I C -2.460 173.663 176.117 0.010 0.000 0.988 196 I CA -2.620 58.687 61.300 0.011 0.000 1.265 196 I CB 1.162 39.173 38.000 0.018 0.000 1.388 196 I HN -0.314 nan 8.210 nan 0.000 0.480 197 P HA 0.007 nan 4.420 nan 0.000 0.269 197 P C 0.665 177.971 177.300 0.009 0.000 1.215 197 P CA -0.378 62.721 63.100 -0.000 0.000 0.780 197 P CB 1.447 33.140 31.700 -0.012 0.000 0.898 198 L N 2.817 124.047 121.223 0.011 0.000 2.051 198 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 198 L C 2.528 179.416 176.870 0.029 0.000 1.076 198 L CA 2.144 56.994 54.840 0.017 0.000 0.758 198 L CB -0.739 41.327 42.059 0.012 0.000 0.890 198 L HN 0.382 nan 8.230 nan 0.000 0.433 199 K N -1.341 119.073 120.400 0.023 0.000 2.211 199 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 199 K C 2.093 178.726 176.600 0.055 0.000 1.050 199 K CA 1.365 57.672 56.287 0.034 0.000 0.945 199 K CB 0.003 32.509 32.500 0.010 0.000 0.732 199 K HN 0.510 nan 8.250 nan 0.000 0.451 200 Q N -0.493 119.327 119.800 0.033 0.000 2.137 200 Q HA -0.056 4.283 4.340 -0.000 0.000 0.198 200 Q C 2.042 178.123 176.000 0.135 0.000 0.960 200 Q CA 0.911 56.745 55.803 0.051 0.000 0.847 200 Q CB 0.159 28.889 28.738 -0.014 0.000 0.915 200 Q HN 0.244 nan 8.270 nan 0.000 0.448 201 R N 0.341 120.895 120.500 0.089 0.000 2.073 201 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 201 R C 2.237 178.586 176.300 0.081 0.000 1.120 201 R CA 0.836 56.986 56.100 0.083 0.000 0.967 201 R CB -0.074 30.255 30.300 0.048 0.000 0.862 201 R HN 0.126 nan 8.270 nan 0.000 0.436 202 R N -0.566 119.980 120.500 0.075 0.000 2.120 202 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 202 R C 1.891 178.228 176.300 0.062 0.000 1.123 202 R CA 1.516 57.643 56.100 0.045 0.000 0.975 202 R CB -0.238 30.086 30.300 0.041 0.000 0.866 202 R HN 0.336 nan 8.270 nan 0.000 0.446 203 W N 1.115 122.385 121.300 -0.050 0.000 2.381 203 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 203 W C 1.494 177.986 176.519 -0.043 0.000 1.205 203 W CA 1.086 58.400 57.345 -0.051 0.000 1.285 203 W CB -0.174 29.267 29.460 -0.031 0.000 1.133 203 W HN -0.052 nan 8.180 nan 0.000 0.521 204 L N 0.133 121.413 121.223 0.094 0.000 2.027 204 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 204 L C 2.697 179.474 176.870 -0.154 0.000 1.074 204 L CA 1.523 56.330 54.840 -0.056 0.000 0.745 204 L CB -1.520 40.615 42.059 0.127 0.000 0.898 204 L HN 0.180 nan 8.230 nan 0.000 0.433 205 G N -0.203 108.542 108.800 -0.092 0.000 2.462 205 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 205 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 205 G C 1.528 176.323 174.900 -0.176 0.000 1.121 205 G CA 0.468 45.506 45.100 -0.104 0.000 0.758 205 G HN 0.189 nan 8.290 nan 0.000 0.559 206 L N -0.232 120.835 121.223 -0.260 0.000 2.341 206 L HA 0.178 4.518 4.340 -0.000 0.000 0.214 206 L C 2.610 179.249 176.870 -0.385 0.000 1.115 206 L CA 1.032 55.668 54.840 -0.340 0.000 0.820 206 L CB -0.072 41.726 42.059 -0.434 0.000 0.944 206 L HN 0.111 nan 8.230 nan 0.000 0.452 207 Q N -1.316 118.184 119.800 -0.500 0.000 2.245 207 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 207 Q C 2.144 177.974 176.000 -0.282 0.000 0.955 207 Q CA 1.179 56.688 55.803 -0.489 0.000 0.870 207 Q CB -0.020 28.268 28.738 -0.749 0.000 0.945 207 Q HN 0.530 nan 8.270 nan 0.000 0.461 208 M N 0.056 119.524 119.600 -0.219 0.000 2.132 208 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 208 M C 2.027 178.258 176.300 -0.115 0.000 1.065 208 M CA 1.245 56.463 55.300 -0.137 0.000 1.122 208 M CB -0.179 32.365 32.600 -0.092 0.000 1.365 208 M HN 0.110 nan 8.290 nan 0.000 0.411 209 L N -0.643 120.506 121.223 -0.124 0.000 2.217 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 209 L C 2.338 179.160 176.870 -0.080 0.000 1.107 209 L CA 0.956 55.740 54.840 -0.093 0.000 0.783 209 L CB -0.564 41.435 42.059 -0.100 0.000 0.919 209 L HN 0.355 nan 8.230 nan 0.000 0.442 210 E N 0.519 120.658 120.200 -0.101 0.000 2.285 210 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 210 E C 0.844 177.401 176.600 -0.072 0.000 0.997 210 E CA 0.570 56.928 56.400 -0.070 0.000 0.845 210 E CB 0.253 29.908 29.700 -0.076 0.000 0.782 210 E HN 0.432 nan 8.360 nan 0.000 0.491 211 G N 2.531 111.273 108.800 -0.097 0.000 2.526 211 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 211 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 211 G C -0.690 174.131 174.900 -0.132 0.000 1.120 211 G CA 0.096 45.140 45.100 -0.094 0.000 0.904 211 G HN 0.285 nan 8.290 nan 0.000 0.498 212 D N -0.295 119.997 120.400 -0.180 0.000 2.317 212 D HA 0.477 5.116 4.640 -0.000 0.000 0.252 212 D C 1.861 177.990 176.300 -0.284 0.000 1.174 212 D CA -0.469 53.364 54.000 -0.278 0.000 0.866 212 D CB 0.503 41.119 40.800 -0.307 0.000 1.127 212 D HN 0.220 nan 8.370 nan 0.000 0.467 213 I N 3.032 123.378 120.570 -0.373 0.000 2.133 213 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 213 I C 1.024 177.059 176.117 -0.138 0.000 1.074 213 I CA 0.873 62.041 61.300 -0.219 0.000 1.342 213 I CB -0.412 37.510 38.000 -0.132 0.000 1.053 213 I HN 0.543 nan 8.210 nan 0.000 0.404 214 Y N -0.506 119.828 120.300 0.056 0.000 3.007 214 Y HA 0.381 4.931 4.550 -0.000 0.000 0.390 214 Y C 1.484 177.458 175.900 0.124 0.000 1.065 214 Y CA -0.418 57.728 58.100 0.076 0.000 1.845 214 Y CB -0.629 37.895 38.460 0.105 0.000 1.828 214 Y HN -0.073 nan 8.280 nan 0.000 0.458 215 S N 0.058 115.820 115.700 0.104 0.000 2.599 215 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 215 S C 2.318 176.987 174.600 0.115 0.000 1.077 215 S CA 0.427 58.719 58.200 0.154 0.000 0.906 215 S CB 0.062 63.271 63.200 0.016 0.000 0.804 215 S HN 0.671 nan 8.310 nan 0.000 0.497 216 R N 1.374 121.891 120.500 0.028 0.000 2.303 216 R HA 0.256 4.596 4.340 -0.000 0.000 0.225 216 R C 2.044 178.312 176.300 -0.053 0.000 1.114 216 R CA 1.491 57.590 56.100 -0.002 0.000 1.007 216 R CB -1.519 28.772 30.300 -0.015 0.000 0.861 216 R HN 0.447 nan 8.270 nan 0.000 0.471 217 A N -0.735 121.992 122.820 -0.156 0.000 2.067 217 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 217 A C 1.804 179.094 177.584 -0.490 0.000 1.158 217 A CA 1.292 53.098 52.037 -0.385 0.000 0.661 217 A CB -0.255 18.384 19.000 -0.603 0.000 0.801 217 A HN 0.729 nan 8.150 nan 0.000 0.452 218 Y N -2.260 118.080 120.300 0.067 0.000 2.426 218 Y HA 0.417 4.967 4.550 -0.000 0.000 0.249 218 Y C 2.424 178.355 175.900 0.052 0.000 1.103 218 Y CA 0.017 58.156 58.100 0.064 0.000 1.256 218 Y CB -0.017 38.494 38.460 0.086 0.000 1.208 218 Y HN 0.223 nan 8.280 nan 0.000 0.519 219 A N 0.845 123.754 122.820 0.148 0.000 1.933 219 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 219 A C 2.331 179.960 177.584 0.076 0.000 1.175 219 A CA 1.904 54.000 52.037 0.098 0.000 0.628 219 A CB -1.269 17.767 19.000 0.060 0.000 0.814 219 A HN 0.586 nan 8.150 nan 0.000 0.444 220 G N -0.538 108.295 108.800 0.055 0.000 2.815 220 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.326 220 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.326 220 G C 0.788 175.713 174.900 0.043 0.000 1.191 220 G CA 0.653 45.780 45.100 0.044 0.000 0.965 220 G HN 0.512 nan 8.290 nan 0.000 0.564 221 E N 1.552 121.788 120.200 0.059 0.000 2.442 221 E HA 0.318 4.668 4.350 -0.000 0.000 0.195 221 E C 2.548 179.226 176.600 0.130 0.000 1.030 221 E CA 1.007 57.454 56.400 0.078 0.000 0.869 221 E CB -0.156 29.597 29.700 0.089 0.000 0.857 221 E HN 0.809 nan 8.360 nan 0.000 0.505 222 A N 1.089 123.974 122.820 0.108 0.000 2.168 222 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 222 A C 2.273 179.917 177.584 0.099 0.000 1.152 222 A CA 0.715 52.828 52.037 0.126 0.000 0.716 222 A CB -0.180 18.861 19.000 0.068 0.000 0.794 222 A HN 0.078 nan 8.150 nan 0.000 0.465 223 S N 0.215 115.945 115.700 0.049 0.000 2.406 223 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 223 S C 1.974 176.558 174.600 -0.026 0.000 1.020 223 S CA 1.311 59.517 58.200 0.009 0.000 0.965 223 S CB -0.259 62.939 63.200 -0.004 0.000 0.798 223 S HN 0.927 nan 8.310 nan 0.000 0.488 224 Q N 0.121 119.877 119.800 -0.074 0.000 2.482 224 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 224 Q C 0.752 176.529 176.000 -0.371 0.000 0.961 224 Q CA 1.039 56.715 55.803 -0.211 0.000 0.945 224 Q CB -0.207 28.376 28.738 -0.258 0.000 1.012 224 Q HN 0.579 nan 8.270 nan 0.000 0.515 225 H N -0.834 118.227 119.070 -0.014 0.000 2.986 225 H HA 0.109 4.665 4.556 -0.000 0.000 0.267 225 H C 1.442 176.757 175.328 -0.021 0.000 1.072 225 H CA -0.065 55.974 56.048 -0.016 0.000 1.202 225 H CB 0.793 30.546 29.762 -0.015 0.000 1.535 225 H HN 0.218 nan 8.280 nan 0.000 0.522 226 L N 1.452 122.712 121.223 0.061 0.000 2.093 226 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 226 L C 2.029 178.900 176.870 0.003 0.000 1.085 226 L CA 1.741 56.595 54.840 0.022 0.000 0.755 226 L CB -0.326 41.734 42.059 0.001 0.000 0.904 226 L HN 0.084 nan 8.230 nan 0.000 0.435 227 D N -0.483 119.913 120.400 -0.007 0.000 2.097 227 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 227 D C 1.975 178.271 176.300 -0.006 0.000 0.989 227 D CA 1.351 55.343 54.000 -0.013 0.000 0.827 227 D CB 0.309 41.096 40.800 -0.022 0.000 0.966 227 D HN 0.466 nan 8.370 nan 0.000 0.456 228 A N 0.739 123.561 122.820 0.003 0.000 1.968 228 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 228 A C 2.332 179.922 177.584 0.010 0.000 1.169 228 A CA 1.731 53.775 52.037 0.010 0.000 0.638 228 A CB -0.495 18.520 19.000 0.026 0.000 0.812 228 A HN 0.299 nan 8.150 nan 0.000 0.446 229 A N 0.099 122.928 122.820 0.014 0.000 1.877 229 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 229 A C 2.134 179.710 177.584 -0.014 0.000 1.186 229 A CA 1.500 53.538 52.037 0.000 0.000 0.620 229 A CB -0.655 18.345 19.000 -0.001 0.000 0.822 229 A HN 0.458 nan 8.150 nan 0.000 0.443 230 L N -0.673 120.541 121.223 -0.015 0.000 2.042 230 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 230 L C 3.061 179.921 176.870 -0.017 0.000 1.076 230 L CA 1.262 56.090 54.840 -0.020 0.000 0.749 230 L CB -0.499 41.548 42.059 -0.019 0.000 0.893 230 L HN 0.436 nan 8.230 nan 0.000 0.432 231 A N -0.487 122.325 122.820 -0.013 0.000 1.969 231 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 231 A C 2.422 179.998 177.584 -0.013 0.000 1.169 231 A CA 1.390 53.421 52.037 -0.011 0.000 0.635 231 A CB -0.497 18.498 19.000 -0.008 0.000 0.810 231 A HN 0.314 nan 8.150 nan 0.000 0.445 232 R N -0.721 119.771 120.500 -0.014 0.000 2.148 232 R HA 0.081 4.421 4.340 -0.000 0.000 0.223 232 R C 1.766 178.051 176.300 -0.025 0.000 1.088 232 R CA 0.862 56.953 56.100 -0.016 0.000 0.985 232 R CB -0.224 30.067 30.300 -0.014 0.000 0.880 232 R HN 0.545 nan 8.270 nan 0.000 0.451 233 L N -0.468 120.737 121.223 -0.030 0.000 2.095 233 L HA -0.029 4.311 4.340 -0.000 0.000 0.204 233 L C 2.242 179.087 176.870 -0.042 0.000 1.080 233 L CA 1.009 55.823 54.840 -0.043 0.000 0.759 233 L CB -0.207 41.823 42.059 -0.047 0.000 0.914 233 L HN 0.068 nan 8.230 nan 0.000 0.439 234 R N 0.054 120.537 120.500 -0.028 0.000 2.285 234 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 234 R C 1.410 177.699 176.300 -0.018 0.000 1.068 234 R CA 0.760 56.848 56.100 -0.020 0.000 1.004 234 R CB -0.320 29.974 30.300 -0.011 0.000 0.873 234 R HN 0.358 nan 8.270 nan 0.000 0.467 235 N N 0.611 119.299 118.700 -0.020 0.000 2.463 235 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 235 N C 0.786 176.284 175.510 -0.019 0.000 1.078 235 N CA 0.792 53.832 53.050 -0.016 0.000 0.902 235 N CB 0.380 38.858 38.487 -0.014 0.000 0.970 235 N HN 0.440 nan 8.380 nan 0.000 0.451 236 E N -0.902 119.279 120.200 -0.031 0.000 2.665 236 E HA 0.112 4.462 4.350 -0.000 0.000 0.225 236 E C -0.148 176.416 176.600 -0.060 0.000 0.922 236 E CA -0.059 56.319 56.400 -0.037 0.000 1.242 236 E CB 0.205 29.882 29.700 -0.037 0.000 1.197 236 E HN 0.215 nan 8.360 nan 0.000 0.581 237 M N -0.180 119.375 119.600 -0.076 0.000 2.421 237 M HA 0.520 5.000 4.480 -0.000 0.000 0.287 237 M C -1.170 175.105 176.300 -0.042 0.000 1.183 237 M CA -0.748 54.481 55.300 -0.118 0.000 0.916 237 M CB 2.468 34.877 32.600 -0.319 0.000 1.701 237 M HN -0.355 nan 8.290 nan 0.000 0.470 238 D N 1.086 121.509 120.400 0.038 0.000 2.349 238 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 238 D C -0.610 175.751 176.300 0.101 0.000 1.029 238 D CA 1.101 55.144 54.000 0.071 0.000 0.879 238 D CB 0.360 41.206 40.800 0.077 0.000 0.906 238 D HN 0.699 nan 8.370 nan 0.000 0.528 239 D N -1.336 119.163 120.400 0.164 0.000 2.492 239 D HA 0.073 4.712 4.640 -0.000 0.000 0.229 239 D C -2.185 174.264 176.300 0.248 0.000 1.345 239 D CA -1.067 53.032 54.000 0.164 0.000 0.912 239 D CB 1.346 42.221 40.800 0.126 0.000 1.526 239 D HN -0.212 nan 8.370 nan 0.000 0.505 240 P HA -0.072 nan 4.420 nan 0.000 0.215 240 P C 1.203 178.563 177.300 0.100 0.000 1.153 240 P CA 1.382 64.521 63.100 0.065 0.000 0.853 240 P CB 0.368 32.068 31.700 -0.001 0.000 0.788 241 A N -0.926 121.935 122.820 0.068 0.000 1.969 241 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 241 A C 2.205 179.831 177.584 0.071 0.000 1.169 241 A CA 1.056 53.122 52.037 0.048 0.000 0.635 241 A CB -1.501 17.508 19.000 0.016 0.000 0.810 241 A HN 0.140 nan 8.150 nan 0.000 0.445 242 L N -1.669 119.602 121.223 0.081 0.000 2.131 242 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 242 L C 2.434 179.321 176.870 0.028 0.000 1.087 242 L CA 1.275 56.133 54.840 0.030 0.000 0.767 242 L CB -0.373 41.674 42.059 -0.020 0.000 0.917 242 L HN 0.504 nan 8.230 nan 0.000 0.441 243 H N -0.472 118.631 119.070 0.055 0.000 2.387 243 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 243 H C 2.148 177.557 175.328 0.135 0.000 1.090 243 H CA 1.918 58.014 56.048 0.081 0.000 1.332 243 H CB -0.003 29.801 29.762 0.070 0.000 1.386 243 H HN 0.267 nan 8.280 nan 0.000 0.516 244 I N -0.041 120.686 120.570 0.262 0.000 2.179 244 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 244 I C 2.620 178.889 176.117 0.254 0.000 1.088 244 I CA 1.050 62.530 61.300 0.299 0.000 1.357 244 I CB -0.319 37.778 38.000 0.163 0.000 1.051 244 I HN 0.316 nan 8.210 nan 0.000 0.409 245 A N 0.336 123.255 122.820 0.166 0.000 1.877 245 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 245 A C 2.022 179.692 177.584 0.143 0.000 1.186 245 A CA 2.006 54.131 52.037 0.146 0.000 0.620 245 A CB -0.608 18.436 19.000 0.074 0.000 0.822 245 A HN 0.343 nan 8.150 nan 0.000 0.443 246 D N 0.029 120.483 120.400 0.091 0.000 2.117 246 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 246 D C 2.267 178.652 176.300 0.142 0.000 0.987 246 D CA 1.530 55.586 54.000 0.093 0.000 0.829 246 D CB -0.398 40.391 40.800 -0.018 0.000 0.961 246 D HN 0.411 nan 8.370 nan 0.000 0.460 247 A N 1.012 123.892 122.820 0.099 0.000 1.933 247 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 247 A C 2.211 179.776 177.584 -0.031 0.000 1.175 247 A CA 1.295 53.333 52.037 0.002 0.000 0.628 247 A CB -0.409 18.519 19.000 -0.120 0.000 0.814 247 A HN 0.124 nan 8.150 nan 0.000 0.444 248 R N -2.238 118.296 120.500 0.057 0.000 2.075 248 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 248 R C 2.177 178.570 176.300 0.156 0.000 1.126 248 R CA 1.617 57.785 56.100 0.113 0.000 0.963 248 R CB -0.528 29.922 30.300 0.249 0.000 0.858 248 R HN 0.705 nan 8.270 nan 0.000 0.435 249 Y N 1.743 122.090 120.300 0.078 0.000 2.145 249 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 249 Y C 2.506 178.424 175.900 0.031 0.000 1.145 249 Y CA 1.805 59.939 58.100 0.056 0.000 1.148 249 Y CB -0.272 38.205 38.460 0.029 0.000 0.981 249 Y HN 0.064 nan 8.280 nan 0.000 0.507 250 Q N -0.522 119.257 119.800 -0.035 0.000 2.061 250 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 250 Q C 2.568 178.481 176.000 -0.145 0.000 0.984 250 Q CA 2.149 57.881 55.803 -0.119 0.000 0.846 250 Q CB -0.758 27.986 28.738 0.010 0.000 0.902 250 Q HN 0.681 nan 8.270 nan 0.000 0.421 251 C N 0.298 119.547 119.300 -0.087 0.000 2.432 251 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 251 C C 2.586 177.529 174.990 -0.078 0.000 1.249 251 C CA 0.500 59.476 59.018 -0.071 0.000 1.725 251 C CB -1.143 26.563 27.740 -0.056 0.000 2.028 251 C HN 0.610 nan 8.230 nan 0.000 0.477 252 I N 1.804 122.325 120.570 -0.081 0.000 2.202 252 I HA -0.091 4.078 4.170 -0.000 0.000 0.242 252 I C 2.927 178.962 176.117 -0.137 0.000 1.091 252 I CA 1.975 63.234 61.300 -0.068 0.000 1.368 252 I CB -1.877 36.122 38.000 -0.001 0.000 1.058 252 I HN 0.446 nan 8.210 nan 0.000 0.410 253 A N 0.691 123.340 122.820 -0.284 0.000 2.015 253 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 253 A C 2.552 180.032 177.584 -0.172 0.000 1.163 253 A CA 1.537 53.395 52.037 -0.299 0.000 0.646 253 A CB -0.552 18.100 19.000 -0.580 0.000 0.806 253 A HN 0.403 nan 8.150 nan 0.000 0.448 254 A N 0.262 122.994 122.820 -0.147 0.000 1.855 254 A HA -0.060 4.259 4.320 -0.000 0.000 0.215 254 A C 2.085 179.630 177.584 -0.065 0.000 1.191 254 A CA 1.443 53.426 52.037 -0.091 0.000 0.613 254 A CB -0.613 18.340 19.000 -0.078 0.000 0.829 254 A HN 0.459 nan 8.150 nan 0.000 0.442 255 I N -0.362 120.172 120.570 -0.059 0.000 2.163 255 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 255 I C 2.542 178.640 176.117 -0.033 0.000 1.085 255 I CA 1.412 62.689 61.300 -0.038 0.000 1.347 255 I CB -0.458 37.526 38.000 -0.027 0.000 1.044 255 I HN 0.401 nan 8.210 nan 0.000 0.408 256 C N 0.354 119.630 119.300 -0.041 0.000 2.429 256 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 256 C C 2.438 177.412 174.990 -0.027 0.000 1.262 256 C CA 0.657 59.657 59.018 -0.029 0.000 1.733 256 C CB -0.995 26.726 27.740 -0.032 0.000 2.010 256 C HN 0.522 nan 8.230 nan 0.000 0.483 257 D N 0.526 120.904 120.400 -0.037 0.000 2.178 257 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 257 D C 2.111 178.398 176.300 -0.022 0.000 0.974 257 D CA 1.009 54.992 54.000 -0.028 0.000 0.841 257 D CB -0.209 40.570 40.800 -0.034 0.000 0.953 257 D HN 0.303 nan 8.370 nan 0.000 0.478 258 V N 0.290 120.189 119.914 -0.025 0.000 2.871 258 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 258 V C 2.169 178.254 176.094 -0.014 0.000 1.082 258 V CA 0.725 63.013 62.300 -0.020 0.000 1.105 258 V CB 0.477 32.287 31.823 -0.023 0.000 0.713 258 V HN 0.032 nan 8.190 nan 0.000 0.473 259 V N -0.877 119.029 119.914 -0.013 0.000 3.307 259 V HA 0.166 4.285 4.120 -0.000 0.000 0.244 259 V C 1.130 177.221 176.094 -0.005 0.000 1.196 259 V CA 1.001 63.295 62.300 -0.008 0.000 1.132 259 V CB 0.875 32.694 31.823 -0.008 0.000 0.875 259 V HN 0.629 nan 8.190 nan 0.000 0.468 260 S N -0.836 114.861 115.700 -0.006 0.000 2.795 260 S HA 0.608 5.077 4.470 -0.000 0.000 0.308 260 S C -0.168 174.431 174.600 -0.002 0.000 1.098 260 S CA -0.334 57.865 58.200 -0.002 0.000 0.934 260 S CB 1.902 65.102 63.200 0.000 0.000 1.300 260 S HN 0.378 nan 8.310 nan 0.000 0.566 261 N N 0.000 118.701 118.700 0.001 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 261 N CA 0.000 53.051 53.050 0.002 0.000 0.885 261 N CB 0.000 38.488 38.487 0.001 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667