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 2c1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGDPD RFTGSGSGTD FTLKISRVEA EDLGIYYcVQ GSHFPPTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.578 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 L N 5.049 126.230 121.223 -0.070 0.000 2.418 2 L HA 0.265 4.605 4.340 -0.000 0.000 0.274 2 L C -0.830 175.994 176.870 -0.076 0.000 1.135 2 L CA 0.283 55.042 54.840 -0.133 0.000 0.870 2 L CB 0.913 42.852 42.059 -0.200 0.000 1.154 2 L HN 0.385 nan 8.230 nan 0.000 0.462 3 V N 7.083 126.960 119.914 -0.061 0.000 2.408 3 V HA 0.264 4.384 4.120 -0.000 0.000 0.267 3 V C 0.634 176.717 176.094 -0.019 0.000 1.047 3 V CA -0.527 61.757 62.300 -0.026 0.000 0.937 3 V CB 1.146 32.961 31.823 -0.013 0.000 0.999 3 V HN 0.657 nan 8.190 nan 0.000 0.472 4 M N 3.981 123.577 119.600 -0.007 0.000 2.180 4 M HA 0.407 4.887 4.480 -0.000 0.000 0.350 4 M C -0.074 176.243 176.300 0.028 0.000 1.125 4 M CA -0.016 55.283 55.300 -0.001 0.000 1.031 4 M CB 1.292 33.877 32.600 -0.025 0.000 1.623 4 M HN 0.538 nan 8.290 nan 0.000 0.451 5 T N 4.122 118.699 114.554 0.039 0.000 2.791 5 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 5 T C -0.064 174.679 174.700 0.072 0.000 0.999 5 T CA -0.603 61.527 62.100 0.051 0.000 0.952 5 T CB 1.383 70.277 68.868 0.043 0.000 0.938 5 T HN 0.497 nan 8.240 nan 0.000 0.444 6 Q N 1.707 121.554 119.800 0.079 0.000 2.226 6 Q HA 0.759 5.099 4.340 -0.000 0.000 0.256 6 Q C -0.513 175.540 176.000 0.088 0.000 0.962 6 Q CA -0.932 54.937 55.803 0.110 0.000 0.887 6 Q CB 1.904 30.717 28.738 0.125 0.000 1.282 6 Q HN 0.782 nan 8.270 nan 0.000 0.449 7 S N 0.316 116.077 115.700 0.101 0.000 2.543 7 S HA 0.566 5.036 4.470 -0.000 0.000 0.273 7 S C -2.932 171.705 174.600 0.063 0.000 1.152 7 S CA -1.229 57.010 58.200 0.065 0.000 0.910 7 S CB 2.007 65.237 63.200 0.050 0.000 1.105 7 S HN 0.357 nan 8.310 nan 0.000 0.465 8 P HA 0.423 nan 4.420 nan 0.000 0.278 8 P C 0.566 177.881 177.300 0.024 0.000 1.266 8 P CA -0.894 62.220 63.100 0.023 0.000 0.807 8 P CB 0.946 32.651 31.700 0.009 0.000 1.094 9 L N -0.636 120.590 121.223 0.005 0.000 2.217 9 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 9 L C 0.928 177.791 176.870 -0.012 0.000 1.107 9 L CA 1.425 56.261 54.840 -0.007 0.000 0.783 9 L CB -0.578 41.465 42.059 -0.027 0.000 0.919 9 L HN 0.399 nan 8.230 nan 0.000 0.442 10 T N 0.808 115.355 114.554 -0.013 0.000 2.881 10 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 10 T C -0.987 173.724 174.700 0.019 0.000 0.990 10 T CA -0.311 61.788 62.100 -0.002 0.000 0.976 10 T CB 2.367 71.211 68.868 -0.040 0.000 0.970 10 T HN -0.167 nan 8.240 nan 0.000 0.438 11 L N 4.807 126.056 121.223 0.044 0.000 2.294 11 L HA 0.586 4.925 4.340 -0.000 0.000 0.283 11 L C 0.261 177.172 176.870 0.068 0.000 1.015 11 L CA -0.395 54.470 54.840 0.042 0.000 0.831 11 L CB 0.996 43.069 42.059 0.023 0.000 1.217 11 L HN 0.662 nan 8.230 nan 0.000 0.420 12 S N 4.974 120.721 115.700 0.079 0.000 2.499 12 S HA 0.681 5.150 4.470 -0.000 0.000 0.275 12 S C -0.024 174.622 174.600 0.076 0.000 1.257 12 S CA -0.231 58.042 58.200 0.121 0.000 1.050 12 S CB 0.917 64.223 63.200 0.176 0.000 0.937 12 S HN 0.851 nan 8.310 nan 0.000 0.490 13 V N 0.000 119.956 119.914 0.069 0.000 3.141 13 V HA 0.879 4.998 4.120 -0.000 0.000 0.312 13 V C -0.453 175.654 176.094 0.021 0.000 1.157 13 V CA -0.801 61.517 62.300 0.030 0.000 1.041 13 V CB 1.637 33.468 31.823 0.014 0.000 1.071 13 V HN 0.831 nan 8.190 nan 0.000 0.441 14 T N 2.526 117.080 114.554 0.000 0.000 2.841 14 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 14 T C -0.127 174.563 174.700 -0.015 0.000 0.991 14 T CA -0.258 61.837 62.100 -0.008 0.000 0.966 14 T CB 1.100 69.960 68.868 -0.013 0.000 0.962 14 T HN 0.696 nan 8.240 nan 0.000 0.438 15 I N 3.027 123.589 120.570 -0.013 0.000 2.662 15 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 15 I C 1.482 177.585 176.117 -0.022 0.000 1.161 15 I CA 0.962 62.253 61.300 -0.015 0.000 1.415 15 I CB 0.000 37.995 38.000 -0.009 0.000 1.385 15 I HN 1.072 nan 8.210 nan 0.000 0.552 16 G N 4.184 112.965 108.800 -0.031 0.000 2.218 16 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.216 16 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.216 16 G C 0.154 175.028 174.900 -0.044 0.000 0.994 16 G CA -0.562 44.517 45.100 -0.035 0.000 0.637 16 G HN 0.504 nan 8.290 nan 0.000 0.505 17 Q N 0.954 120.727 119.800 -0.046 0.000 2.204 17 Q HA 0.574 4.914 4.340 -0.000 0.000 0.254 17 Q C -2.405 173.551 176.000 -0.073 0.000 0.981 17 Q CA -1.865 53.908 55.803 -0.051 0.000 0.897 17 Q CB 2.103 30.818 28.738 -0.038 0.000 1.273 17 Q HN 0.338 nan 8.270 nan 0.000 0.464 18 P HA 0.381 nan 4.420 nan 0.000 0.276 18 P C -1.401 175.833 177.300 -0.109 0.000 1.252 18 P CA -0.264 62.771 63.100 -0.109 0.000 0.802 18 P CB 1.006 32.648 31.700 -0.097 0.000 1.035 19 A N 0.534 123.265 122.820 -0.149 0.000 2.475 19 A HA 0.647 4.967 4.320 -0.000 0.000 0.301 19 A C -0.881 176.598 177.584 -0.175 0.000 1.059 19 A CA -0.608 51.340 52.037 -0.148 0.000 0.710 19 A CB 1.482 20.380 19.000 -0.171 0.000 1.288 19 A HN 0.441 nan 8.150 nan 0.000 0.408 20 S N 0.731 116.344 115.700 -0.145 0.000 2.619 20 S HA 0.716 5.186 4.470 -0.000 0.000 0.280 20 S C -1.194 173.333 174.600 -0.123 0.000 1.150 20 S CA -0.417 57.696 58.200 -0.146 0.000 0.978 20 S CB 0.387 63.530 63.200 -0.095 0.000 1.041 20 S HN 0.557 nan 8.310 nan 0.000 0.485 21 I N 2.706 123.180 120.570 -0.160 0.000 2.569 21 I HA 0.500 4.670 4.170 -0.000 0.000 0.296 21 I C 0.003 176.158 176.117 0.063 0.000 1.028 21 I CA -0.694 60.569 61.300 -0.063 0.000 1.082 21 I CB 2.231 40.170 38.000 -0.102 0.000 1.264 21 I HN 0.514 nan 8.210 nan 0.000 0.429 22 S N 4.196 119.995 115.700 0.164 0.000 2.537 22 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 22 S C -1.127 173.672 174.600 0.333 0.000 1.092 22 S CA -0.424 57.918 58.200 0.236 0.000 1.048 22 S CB 1.457 64.734 63.200 0.128 0.000 1.053 22 S HN 0.777 nan 8.310 nan 0.000 0.501 23 c N 5.571 124.392 118.600 0.368 0.000 2.505 23 c HA 0.647 5.217 4.570 -0.000 0.000 0.342 23 c C -1.237 173.003 174.090 0.251 0.000 1.121 23 c CA -0.628 55.854 56.329 0.255 0.000 1.306 23 c CB -0.275 42.296 42.510 0.102 0.000 1.897 23 c HN 0.987 nan 8.230 nan 0.000 0.446 24 K N 3.928 124.424 120.400 0.160 0.000 2.270 24 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 24 K C -0.215 176.454 176.600 0.115 0.000 0.936 24 K CA -0.154 56.217 56.287 0.140 0.000 0.809 24 K CB 2.049 34.594 32.500 0.075 0.000 1.131 24 K HN 0.777 nan 8.250 nan 0.000 0.427 25 S N -0.148 115.636 115.700 0.141 0.000 2.565 25 S HA 0.125 4.595 4.470 -0.000 0.000 0.290 25 S C 1.074 175.693 174.600 0.033 0.000 1.150 25 S CA -0.692 57.556 58.200 0.079 0.000 1.058 25 S CB 1.639 64.910 63.200 0.118 0.000 1.032 25 S HN 0.643 nan 8.310 nan 0.000 0.510 26 S N 1.313 117.004 115.700 -0.015 0.000 2.423 26 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 26 S C 1.330 175.906 174.600 -0.040 0.000 1.014 26 S CA 0.962 59.144 58.200 -0.029 0.000 0.965 26 S CB -0.684 62.487 63.200 -0.048 0.000 0.785 26 S HN 1.265 nan 8.310 nan 0.000 0.495 27 S N 0.663 116.390 115.700 0.046 0.000 2.661 27 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 27 S C 0.699 175.322 174.600 0.039 0.000 1.075 27 S CA 0.028 58.248 58.200 0.035 0.000 1.251 27 S CB -0.638 62.576 63.200 0.023 0.000 1.167 27 S HN 0.611 nan 8.310 nan 0.000 0.648 28 N N 1.422 120.157 118.700 0.057 0.000 2.235 28 N HA 0.420 5.160 4.740 -0.000 0.000 0.209 28 N C 1.212 176.737 175.510 0.025 0.000 1.122 28 N CA 0.516 53.595 53.050 0.049 0.000 0.845 28 N CB 0.259 38.793 38.487 0.079 0.000 1.004 28 N HN 0.604 nan 8.380 nan 0.000 0.499 29 G N -0.467 108.340 108.800 0.012 0.000 2.176 29 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 29 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 29 G C -0.266 174.608 174.900 -0.042 0.000 0.979 29 G CA 0.220 45.316 45.100 -0.005 0.000 0.641 29 G HN 0.471 nan 8.290 nan 0.000 0.530 30 K N 0.503 120.849 120.400 -0.090 0.000 2.123 30 K HA 0.609 4.929 4.320 -0.000 0.000 0.259 30 K C -0.627 175.768 176.600 -0.342 0.000 0.960 30 K CA -0.369 55.766 56.287 -0.253 0.000 0.872 30 K CB 1.558 33.813 32.500 -0.407 0.000 1.079 30 K HN 0.040 nan 8.250 nan 0.000 0.440 31 T N 2.607 116.955 114.554 -0.342 0.000 2.821 31 T HA 0.223 4.573 4.350 -0.000 0.000 0.307 31 T C -0.936 173.543 174.700 -0.367 0.000 1.034 31 T CA -0.547 61.420 62.100 -0.221 0.000 0.953 31 T CB -0.070 68.804 68.868 0.009 0.000 0.968 31 T HN 0.274 nan 8.240 nan 0.000 0.462 32 Y N 3.891 124.158 120.300 -0.056 0.000 2.620 32 Y HA 0.474 5.024 4.550 -0.000 0.000 0.352 32 Y C 0.016 175.792 175.900 -0.206 0.000 1.140 32 Y CA -0.910 57.133 58.100 -0.095 0.000 1.529 32 Y CB -0.038 38.377 38.460 -0.076 0.000 1.321 32 Y HN 0.420 nan 8.280 nan 0.000 0.501 33 L N 4.037 125.149 121.223 -0.185 0.000 2.476 33 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 33 L C -1.580 175.138 176.870 -0.253 0.000 0.965 33 L CA -0.419 54.196 54.840 -0.376 0.000 0.845 33 L CB 1.165 42.739 42.059 -0.808 0.000 1.259 33 L HN 0.358 nan 8.230 nan 0.000 0.403 34 N N 3.144 121.684 118.700 -0.265 0.000 2.381 34 N HA 0.591 5.331 4.740 -0.000 0.000 0.294 34 N C -1.860 173.522 175.510 -0.213 0.000 1.216 34 N CA -0.303 52.692 53.050 -0.092 0.000 0.803 34 N CB 1.492 39.988 38.487 0.016 0.000 1.372 34 N HN 0.499 nan 8.380 nan 0.000 0.500 35 W N 0.480 121.831 121.300 0.086 0.000 2.739 35 W HA 0.578 5.238 4.660 -0.000 0.000 0.331 35 W C -0.958 175.656 176.519 0.159 0.000 1.049 35 W CA -0.503 56.928 57.345 0.144 0.000 1.234 35 W CB 1.088 30.641 29.460 0.154 0.000 1.404 35 W HN 0.139 nan 8.180 nan 0.000 0.477 36 L N 4.009 125.501 121.223 0.448 0.000 2.341 36 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 36 L C -0.846 176.171 176.870 0.245 0.000 1.009 36 L CA -1.138 53.883 54.840 0.301 0.000 0.819 36 L CB 1.304 43.524 42.059 0.268 0.000 1.323 36 L HN 0.252 nan 8.230 nan 0.000 0.425 37 L N 1.815 123.056 121.223 0.031 0.000 2.356 37 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 37 L C -0.707 176.088 176.870 -0.124 0.000 0.996 37 L CA -0.144 54.530 54.840 -0.277 0.000 0.822 37 L CB 1.645 43.442 42.059 -0.437 0.000 1.256 37 L HN 0.746 nan 8.230 nan 0.000 0.413 38 Q N 5.055 124.798 119.800 -0.095 0.000 2.394 38 Q HA 0.474 4.814 4.340 -0.000 0.000 0.259 38 Q C -0.884 175.088 176.000 -0.047 0.000 1.021 38 Q CA -0.578 55.222 55.803 -0.005 0.000 0.805 38 Q CB 0.853 29.669 28.738 0.129 0.000 1.226 38 Q HN 0.695 nan 8.270 nan 0.000 0.476 39 R N 3.789 124.263 120.500 -0.043 0.000 2.582 39 R HA 0.317 4.656 4.340 -0.000 0.000 0.271 39 R C -2.306 173.993 176.300 -0.001 0.000 1.078 39 R CA -1.756 54.329 56.100 -0.025 0.000 1.127 39 R CB 0.148 30.439 30.300 -0.015 0.000 1.038 39 R HN 0.504 nan 8.270 nan 0.000 0.500 40 P HA -0.102 nan 4.420 nan 0.000 0.263 40 P C 0.576 177.883 177.300 0.012 0.000 1.175 40 P CA 1.165 64.275 63.100 0.017 0.000 0.761 40 P CB 0.443 32.156 31.700 0.021 0.000 0.794 41 G N 0.939 109.747 108.800 0.013 0.000 2.189 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 41 G C 0.257 175.158 174.900 0.002 0.000 0.975 41 G CA 0.013 45.118 45.100 0.008 0.000 0.644 41 G HN 0.537 nan 8.290 nan 0.000 0.537 42 Q N 0.110 119.911 119.800 0.001 0.000 2.194 42 Q HA 0.689 5.029 4.340 -0.000 0.000 0.245 42 Q C 0.174 176.168 176.000 -0.010 0.000 0.993 42 Q CA -0.344 55.456 55.803 -0.005 0.000 0.930 42 Q CB 1.386 30.120 28.738 -0.006 0.000 1.238 42 Q HN 0.234 nan 8.270 nan 0.000 0.486 43 S N 1.262 116.952 115.700 -0.016 0.000 2.646 43 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 43 S C -2.230 172.356 174.600 -0.023 0.000 1.222 43 S CA -0.977 57.207 58.200 -0.027 0.000 1.014 43 S CB 0.706 63.889 63.200 -0.027 0.000 0.991 43 S HN 0.323 nan 8.310 nan 0.000 0.533 44 P HA 0.196 nan 4.420 nan 0.000 0.267 44 P C -0.874 176.429 177.300 0.005 0.000 1.200 44 P CA -0.067 63.025 63.100 -0.013 0.000 0.772 44 P CB 0.350 32.009 31.700 -0.068 0.000 0.855 45 K N 2.159 122.573 120.400 0.023 0.000 2.541 45 K HA 0.287 4.607 4.320 -0.000 0.000 0.250 45 K C -0.481 176.149 176.600 0.049 0.000 0.950 45 K CA -0.811 55.489 56.287 0.021 0.000 0.805 45 K CB 1.338 33.836 32.500 -0.004 0.000 1.166 45 K HN 0.270 nan 8.250 nan 0.000 0.430 46 R N 4.469 125.009 120.500 0.067 0.000 2.570 46 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 46 R C 0.210 176.564 176.300 0.091 0.000 1.039 46 R CA 0.332 56.496 56.100 0.108 0.000 1.065 46 R CB 0.433 30.793 30.300 0.101 0.000 0.964 46 R HN 0.734 nan 8.270 nan 0.000 0.428 47 L N 4.463 125.757 121.223 0.118 0.000 2.653 47 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 47 L C 0.287 177.223 176.870 0.109 0.000 1.055 47 L CA 0.155 55.011 54.840 0.028 0.000 0.880 47 L CB 0.446 42.427 42.059 -0.130 0.000 1.195 47 L HN 0.551 nan 8.230 nan 0.000 0.492 48 I N -0.475 120.226 120.570 0.219 0.000 2.686 48 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 48 I C -1.306 174.986 176.117 0.292 0.000 1.114 48 I CA -0.914 60.515 61.300 0.215 0.000 1.038 48 I CB 2.394 40.537 38.000 0.237 0.000 1.238 48 I HN -0.080 nan 8.210 nan 0.000 0.420 49 Y N 2.772 123.137 120.300 0.108 0.000 2.609 49 Y HA 0.720 5.269 4.550 -0.000 0.000 0.342 49 Y C -0.047 175.879 175.900 0.043 0.000 1.058 49 Y CA -1.842 56.297 58.100 0.065 0.000 1.055 49 Y CB 0.929 39.418 38.460 0.049 0.000 1.292 49 Y HN 0.433 nan 8.280 nan 0.000 0.476 50 L N 2.189 123.489 121.223 0.128 0.000 3.795 50 L HA -0.375 3.965 4.340 -0.000 0.000 0.489 50 L C 0.692 177.528 176.870 -0.057 0.000 1.259 50 L CA 0.615 55.445 54.840 -0.017 0.000 0.765 50 L CB -1.819 40.246 42.059 0.010 0.000 1.519 50 L HN 0.927 nan 8.230 nan 0.000 0.842 51 V N -2.222 117.682 119.914 -0.016 0.000 0.465 51 V HA -0.475 3.645 4.120 -0.000 0.000 0.092 51 V C 1.423 177.589 176.094 0.121 0.000 2.474 51 V CA 2.683 65.035 62.300 0.087 0.000 3.680 51 V CB -1.186 30.721 31.823 0.139 0.000 0.959 51 V HN 0.981 nan 8.190 nan 0.000 1.006 52 S N -2.439 113.262 115.700 0.002 0.000 2.893 52 S HA 0.322 4.792 4.470 -0.000 0.000 0.258 52 S C -0.012 174.509 174.600 -0.131 0.000 1.034 52 S CA -0.308 57.880 58.200 -0.021 0.000 1.167 52 S CB 0.347 63.550 63.200 0.004 0.000 1.137 52 S HN 0.693 nan 8.310 nan 0.000 0.650 53 K N 2.009 122.213 120.400 -0.326 0.000 2.297 53 K HA 0.419 4.739 4.320 -0.000 0.000 0.286 53 K C -0.734 175.587 176.600 -0.465 0.000 1.053 53 K CA -0.241 55.730 56.287 -0.526 0.000 0.940 53 K CB 1.004 32.867 32.500 -1.060 0.000 1.019 53 K HN 0.318 nan 8.250 nan 0.000 0.475 54 L N 3.195 124.312 121.223 -0.176 0.000 2.331 54 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 54 L C 0.601 177.535 176.870 0.106 0.000 1.106 54 L CA -0.360 54.470 54.840 -0.016 0.000 0.824 54 L CB 0.590 42.666 42.059 0.028 0.000 1.142 54 L HN 0.539 nan 8.230 nan 0.000 0.443 55 D N 1.526 122.039 120.400 0.188 0.000 2.362 55 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 55 D C 0.194 176.570 176.300 0.126 0.000 1.132 55 D CA 0.095 54.237 54.000 0.236 0.000 0.907 55 D CB 1.362 42.267 40.800 0.175 0.000 1.195 55 D HN 0.445 nan 8.370 nan 0.000 0.429 56 S N 0.320 116.086 115.700 0.110 0.000 2.626 56 S HA 0.202 4.672 4.470 -0.000 0.000 0.303 56 S C 1.265 175.897 174.600 0.052 0.000 1.256 56 S CA 0.909 59.152 58.200 0.071 0.000 1.069 56 S CB 0.016 63.248 63.200 0.055 0.000 0.807 56 S HN 0.685 nan 8.310 nan 0.000 0.500 57 G N 4.425 113.255 108.800 0.049 0.000 2.317 57 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.227 57 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.227 57 G C -0.184 174.746 174.900 0.049 0.000 1.042 57 G CA 0.095 45.221 45.100 0.043 0.000 0.623 57 G HN 0.743 nan 8.290 nan 0.000 0.509 58 D N 3.449 123.873 120.400 0.040 0.000 2.472 58 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 58 D C -1.849 174.524 176.300 0.121 0.000 1.174 58 D CA -0.134 53.884 54.000 0.030 0.000 0.883 58 D CB 0.738 41.522 40.800 -0.028 0.000 1.149 58 D HN 0.195 nan 8.370 nan 0.000 0.488 59 P HA -0.030 nan 4.420 nan 0.000 0.266 59 P C 0.303 177.743 177.300 0.233 0.000 1.193 59 P CA -0.160 63.074 63.100 0.223 0.000 0.770 59 P CB 0.439 32.306 31.700 0.277 0.000 0.836 60 D N 1.217 121.690 120.400 0.121 0.000 2.371 60 D HA -0.108 4.532 4.640 -0.000 0.000 0.234 60 D C 1.021 177.344 176.300 0.038 0.000 1.049 60 D CA 0.587 54.635 54.000 0.081 0.000 0.907 60 D CB -0.373 40.451 40.800 0.041 0.000 0.891 60 D HN 0.285 nan 8.370 nan 0.000 0.531 61 R N -0.515 119.995 120.500 0.016 0.000 2.193 61 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 61 R C -0.065 176.052 176.300 -0.304 0.000 1.055 61 R CA 0.302 56.298 56.100 -0.172 0.000 0.995 61 R CB -0.136 29.993 30.300 -0.285 0.000 0.893 61 R HN 0.222 nan 8.270 nan 0.000 0.459 62 F N 0.462 120.386 119.950 -0.044 0.000 2.394 62 F HA 0.250 4.777 4.527 -0.000 0.000 0.340 62 F C 0.406 176.157 175.800 -0.083 0.000 1.105 62 F CA -0.031 57.923 58.000 -0.076 0.000 1.124 62 F CB 1.804 40.778 39.000 -0.044 0.000 1.145 62 F HN -0.305 nan 8.300 nan 0.000 0.505 63 T N 1.916 116.489 114.554 0.032 0.000 3.011 63 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 63 T C -0.205 174.457 174.700 -0.063 0.000 0.997 63 T CA -0.892 61.200 62.100 -0.014 0.000 1.007 63 T CB 1.414 70.256 68.868 -0.043 0.000 1.017 63 T HN 0.847 nan 8.240 nan 0.000 0.443 64 G N 1.812 110.599 108.800 -0.022 0.000 2.388 64 G HA2 0.702 4.662 3.960 -0.000 0.000 0.330 64 G HA3 0.702 4.662 3.960 -0.000 0.000 0.330 64 G C -0.426 174.528 174.900 0.090 0.000 1.142 64 G CA -0.546 44.558 45.100 0.008 0.000 0.908 64 G HN 0.880 nan 8.290 nan 0.000 0.473 65 S N -0.037 115.759 115.700 0.160 0.000 2.705 65 S HA 0.968 5.438 4.470 -0.000 0.000 0.280 65 S C 0.061 174.811 174.600 0.251 0.000 1.174 65 S CA -0.013 58.281 58.200 0.157 0.000 0.823 65 S CB 1.659 64.897 63.200 0.064 0.000 1.162 65 S HN 2.509 nan 8.310 nan 0.000 0.487 66 G N -0.110 108.768 108.800 0.130 0.000 2.373 66 G HA2 0.468 4.428 3.960 -0.000 0.000 0.634 66 G HA3 0.468 4.428 3.960 -0.000 0.000 0.634 66 G C -0.571 174.281 174.900 -0.079 0.000 1.267 66 G CA 0.268 45.345 45.100 -0.038 0.000 1.008 66 G HN 2.528 nan 8.290 nan 0.000 0.497 67 S N -2.058 113.347 115.700 -0.492 0.000 2.683 67 S HA 0.804 5.274 4.470 -0.000 0.000 0.278 67 S C 1.117 175.476 174.600 -0.401 0.000 1.059 67 S CA 0.700 58.766 58.200 -0.224 0.000 0.847 67 S CB 1.067 64.233 63.200 -0.057 0.000 1.078 67 S HN 3.180 nan 8.310 nan 0.000 0.456 68 G N 1.722 110.494 108.800 -0.047 0.000 2.687 68 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.303 68 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.303 68 G C 0.831 175.764 174.900 0.056 0.000 1.209 68 G CA 1.508 46.606 45.100 -0.002 0.000 0.968 68 G HN 2.388 nan 8.290 nan 0.000 0.549 69 T N -2.319 112.169 114.554 -0.110 0.000 3.043 69 T HA 0.468 4.818 4.350 -0.000 0.000 0.272 69 T C -0.197 174.423 174.700 -0.133 0.000 0.990 69 T CA 0.907 63.026 62.100 0.031 0.000 0.897 69 T CB 0.707 69.594 68.868 0.032 0.000 1.111 69 T HN 0.457 nan 8.240 nan 0.000 0.529 70 D N 1.036 121.078 120.400 -0.597 0.000 2.492 70 D HA 0.573 5.212 4.640 -0.000 0.000 0.248 70 D C -1.261 174.513 176.300 -0.878 0.000 1.101 70 D CA -0.245 53.470 54.000 -0.474 0.000 0.840 70 D CB 1.593 42.242 40.800 -0.252 0.000 1.209 70 D HN 0.229 nan 8.370 nan 0.000 0.524 71 F N 0.041 120.065 119.950 0.124 0.000 2.599 71 F HA 0.505 5.032 4.527 -0.000 0.000 0.311 71 F C 0.425 176.406 175.800 0.302 0.000 1.076 71 F CA -0.595 57.531 58.000 0.210 0.000 0.937 71 F CB 2.405 41.545 39.000 0.234 0.000 1.282 71 F HN -0.085 nan 8.300 nan 0.000 0.460 72 T N 2.389 117.211 114.554 0.447 0.000 2.909 72 T HA 0.619 4.968 4.350 -0.000 0.000 0.299 72 T C -1.868 172.797 174.700 -0.058 0.000 1.073 72 T CA -0.543 61.682 62.100 0.208 0.000 0.999 72 T CB 2.097 71.001 68.868 0.060 0.000 1.098 72 T HN 0.522 nan 8.240 nan 0.000 0.477 73 L N 2.602 123.542 121.223 -0.472 0.000 2.349 73 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 73 L C -0.978 175.616 176.870 -0.460 0.000 0.996 73 L CA -0.244 54.106 54.840 -0.817 0.000 0.825 73 L CB 0.932 41.960 42.059 -1.719 0.000 1.243 73 L HN 0.472 nan 8.230 nan 0.000 0.412 74 K N 5.878 126.090 120.400 -0.313 0.000 2.259 74 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 74 K C -1.294 175.126 176.600 -0.299 0.000 0.936 74 K CA -0.639 55.495 56.287 -0.256 0.000 0.810 74 K CB 2.386 34.783 32.500 -0.172 0.000 1.143 74 K HN 0.549 nan 8.250 nan 0.000 0.427 75 I N 2.153 122.515 120.570 -0.348 0.000 2.382 75 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 75 I C 1.325 177.255 176.117 -0.311 0.000 1.002 75 I CA -0.349 60.661 61.300 -0.484 0.000 1.135 75 I CB 1.927 39.598 38.000 -0.548 0.000 1.288 75 I HN 0.761 nan 8.210 nan 0.000 0.448 76 S N 5.907 121.443 115.700 -0.274 0.000 2.382 76 S HA -0.097 4.372 4.470 -0.000 0.000 0.228 76 S C 0.821 175.329 174.600 -0.153 0.000 1.027 76 S CA 0.602 58.697 58.200 -0.175 0.000 0.991 76 S CB -0.094 63.023 63.200 -0.138 0.000 0.823 76 S HN 0.790 nan 8.310 nan 0.000 0.469 77 R N 0.257 120.650 120.500 -0.178 0.000 2.695 77 R HA 0.568 4.908 4.340 -0.000 0.000 0.288 77 R C -1.704 174.511 176.300 -0.141 0.000 1.344 77 R CA -0.703 55.319 56.100 -0.130 0.000 1.005 77 R CB 0.725 30.970 30.300 -0.092 0.000 1.233 77 R HN 0.032 nan 8.270 nan 0.000 0.442 78 V N 3.316 123.156 119.914 -0.124 0.000 2.617 78 V HA 0.006 4.126 4.120 -0.000 0.000 0.304 78 V C 0.530 176.598 176.094 -0.043 0.000 1.040 78 V CA 0.622 62.867 62.300 -0.093 0.000 1.149 78 V CB 0.529 32.317 31.823 -0.059 0.000 0.914 78 V HN 0.731 nan 8.190 nan 0.000 0.487 79 E N 2.983 123.176 120.200 -0.011 0.000 2.281 79 E HA 0.560 4.910 4.350 -0.000 0.000 0.262 79 E C 0.902 177.529 176.600 0.046 0.000 0.933 79 E CA -0.401 56.009 56.400 0.016 0.000 0.809 79 E CB 1.922 31.638 29.700 0.027 0.000 1.242 79 E HN 0.559 nan 8.360 nan 0.000 0.418 80 A N 1.263 124.106 122.820 0.039 0.000 1.986 80 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 80 A C 1.667 179.291 177.584 0.065 0.000 1.171 80 A CA 1.728 53.792 52.037 0.045 0.000 0.640 80 A CB -0.447 18.571 19.000 0.029 0.000 0.811 80 A HN 0.530 nan 8.150 nan 0.000 0.451 81 E N 0.562 120.808 120.200 0.076 0.000 2.268 81 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 81 E C 1.038 177.723 176.600 0.141 0.000 0.995 81 E CA 1.028 57.483 56.400 0.092 0.000 0.836 81 E CB -0.175 29.581 29.700 0.092 0.000 0.763 81 E HN 0.589 nan 8.360 nan 0.000 0.491 82 D N -0.125 120.389 120.400 0.190 0.000 2.347 82 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 82 D C 0.308 176.786 176.300 0.297 0.000 0.976 82 D CA 0.185 54.380 54.000 0.326 0.000 0.884 82 D CB 0.119 41.113 40.800 0.324 0.000 0.915 82 D HN 0.213 nan 8.370 nan 0.000 0.526 83 L N 0.466 121.794 121.223 0.174 0.000 2.453 83 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 83 L C 1.354 178.274 176.870 0.084 0.000 1.182 83 L CA 0.298 55.225 54.840 0.144 0.000 0.858 83 L CB 0.716 42.830 42.059 0.092 0.000 1.120 83 L HN 0.095 nan 8.230 nan 0.000 0.474 84 G N 3.585 112.431 108.800 0.076 0.000 2.441 84 G HA2 0.183 4.143 3.960 -0.000 0.000 0.222 84 G HA3 0.183 4.143 3.960 -0.000 0.000 0.222 84 G C -1.477 173.407 174.900 -0.027 0.000 1.254 84 G CA -0.844 44.248 45.100 -0.014 0.000 0.959 84 G HN 0.393 nan 8.290 nan 0.000 0.474 85 I N 0.724 121.215 120.570 -0.131 0.000 2.436 85 I HA 0.474 4.643 4.170 -0.000 0.000 0.289 85 I C -1.259 174.678 176.117 -0.300 0.000 1.010 85 I CA -0.710 60.496 61.300 -0.157 0.000 1.098 85 I CB 1.916 39.821 38.000 -0.160 0.000 1.266 85 I HN 0.387 nan 8.210 nan 0.000 0.434 86 Y N 5.286 125.515 120.300 -0.119 0.000 2.330 86 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 86 Y C -0.669 175.203 175.900 -0.046 0.000 1.036 86 Y CA -0.395 57.736 58.100 0.052 0.000 1.125 86 Y CB 1.181 39.748 38.460 0.178 0.000 1.194 86 Y HN 0.335 nan 8.280 nan 0.000 0.469 87 Y N 1.642 122.179 120.300 0.394 0.000 2.446 87 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 87 Y C -0.040 175.954 175.900 0.157 0.000 0.984 87 Y CA -1.397 56.873 58.100 0.283 0.000 1.058 87 Y CB 1.437 40.053 38.460 0.260 0.000 1.220 87 Y HN 0.708 nan 8.280 nan 0.000 0.455 88 c N 1.490 120.086 118.600 -0.007 0.000 2.391 88 c HA 0.943 5.513 4.570 -0.000 0.000 0.339 88 c C -0.450 173.446 174.090 -0.324 0.000 1.205 88 c CA -1.144 54.822 56.329 -0.604 0.000 1.937 88 c CB 0.881 42.663 42.510 -1.213 0.000 2.341 88 c HN 0.775 nan 8.230 nan 0.000 0.516 89 V N 3.636 123.267 119.914 -0.472 0.000 2.851 89 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 89 V C -1.202 174.613 176.094 -0.465 0.000 1.129 89 V CA -0.052 61.901 62.300 -0.578 0.000 0.932 89 V CB 2.211 33.432 31.823 -1.004 0.000 1.024 89 V HN 1.224 nan 8.190 nan 0.000 0.426 90 Q N 4.618 124.188 119.800 -0.383 0.000 2.274 90 Q HA 0.778 5.118 4.340 -0.000 0.000 0.260 90 Q C 0.090 175.978 176.000 -0.187 0.000 0.974 90 Q CA 0.109 55.768 55.803 -0.239 0.000 0.876 90 Q CB 1.874 30.526 28.738 -0.144 0.000 1.297 90 Q HN 0.866 nan 8.270 nan 0.000 0.446 91 G N 0.978 109.730 108.800 -0.081 0.000 3.969 91 G HA2 0.156 4.116 3.960 -0.000 0.000 0.291 91 G HA3 0.156 4.116 3.960 -0.000 0.000 0.291 91 G C 0.192 175.031 174.900 -0.102 0.000 1.016 91 G CA -0.179 44.852 45.100 -0.114 0.000 0.819 91 G HN 0.568 nan 8.290 nan 0.000 0.493 92 S N -0.064 115.662 115.700 0.044 0.000 2.456 92 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 92 S C 0.568 175.073 174.600 -0.159 0.000 1.035 92 S CA 0.175 58.386 58.200 0.018 0.000 0.940 92 S CB 0.036 63.304 63.200 0.113 0.000 0.799 92 S HN 0.488 nan 8.310 nan 0.000 0.508 93 H N -0.470 118.605 119.070 0.008 0.000 2.466 93 H HA 0.304 4.860 4.556 -0.000 0.000 0.338 93 H C -1.309 174.037 175.328 0.030 0.000 1.091 93 H CA -0.702 55.367 56.048 0.035 0.000 1.207 93 H CB 1.129 30.907 29.762 0.025 0.000 1.466 93 H HN 0.157 nan 8.280 nan 0.000 0.493 94 F N 5.810 125.789 119.950 0.047 0.000 2.410 94 F HA 0.274 4.801 4.527 -0.000 0.000 0.348 94 F C -1.887 173.931 175.800 0.031 0.000 1.106 94 F CA -1.665 56.341 58.000 0.010 0.000 1.163 94 F CB 0.874 39.864 39.000 -0.016 0.000 1.129 94 F HN 0.374 nan 8.300 nan 0.000 0.516 95 P HA 0.358 nan 4.420 nan 0.000 0.285 95 P C -2.988 174.071 177.300 -0.402 0.000 1.269 95 P CA -1.929 60.637 63.100 -0.890 0.000 0.844 95 P CB 1.033 32.264 31.700 -0.782 0.000 1.094 96 P HA 0.041 nan 4.420 nan 0.000 0.266 96 P C -0.299 176.861 177.300 -0.233 0.000 1.195 96 P CA 0.535 63.464 63.100 -0.285 0.000 0.768 96 P CB 0.210 31.722 31.700 -0.313 0.000 0.838 97 T N -0.271 114.144 114.554 -0.231 0.000 2.900 97 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 97 T C -0.551 174.030 174.700 -0.198 0.000 1.044 97 T CA -0.624 61.410 62.100 -0.109 0.000 0.995 97 T CB 0.755 69.590 68.868 -0.055 0.000 1.072 97 T HN 0.051 nan 8.240 nan 0.000 0.473 98 F N 0.725 120.631 119.950 -0.075 0.000 2.440 98 F HA 0.707 5.234 4.527 -0.000 0.000 0.328 98 F C 1.360 177.164 175.800 0.007 0.000 1.070 98 F CA -0.447 57.525 58.000 -0.048 0.000 1.011 98 F CB 1.127 40.089 39.000 -0.064 0.000 1.226 98 F HN 0.996 nan 8.300 nan 0.000 0.491 99 G N -0.008 108.932 108.800 0.234 0.000 2.616 99 G HA2 0.398 4.358 3.960 -0.000 0.000 0.268 99 G HA3 0.398 4.358 3.960 -0.000 0.000 0.268 99 G C 0.672 175.729 174.900 0.261 0.000 1.213 99 G CA -0.132 45.069 45.100 0.169 0.000 0.926 99 G HN 0.886 nan 8.290 nan 0.000 0.523 100 A N -0.923 121.998 122.820 0.168 0.000 2.121 100 A HA 0.483 4.803 4.320 -0.000 0.000 0.218 100 A C 1.522 179.197 177.584 0.152 0.000 1.154 100 A CA 1.638 53.770 52.037 0.157 0.000 0.679 100 A CB -0.863 18.185 19.000 0.081 0.000 0.795 100 A HN 2.581 nan 8.150 nan 0.000 0.458 101 G N -2.695 106.131 108.800 0.044 0.000 2.784 101 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 101 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 101 G C -0.538 174.267 174.900 -0.160 0.000 1.156 101 G CA -0.364 44.524 45.100 -0.353 0.000 0.757 101 G HN 0.630 nan 8.290 nan 0.000 0.642 102 T N 2.332 116.811 114.554 -0.126 0.000 2.833 102 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 102 T C 0.256 174.983 174.700 0.045 0.000 1.015 102 T CA -0.555 61.554 62.100 0.016 0.000 0.963 102 T CB 1.452 70.386 68.868 0.110 0.000 0.955 102 T HN 0.704 nan 8.240 nan 0.000 0.449 103 K N 4.173 124.588 120.400 0.026 0.000 2.172 103 K HA 0.471 4.791 4.320 -0.000 0.000 0.276 103 K C -0.574 176.092 176.600 0.109 0.000 1.013 103 K CA -0.649 55.675 56.287 0.062 0.000 0.913 103 K CB 0.649 33.171 32.500 0.037 0.000 1.055 103 K HN 0.519 nan 8.250 nan 0.000 0.461 104 L N 4.522 125.839 121.223 0.156 0.000 2.305 104 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 104 L C -0.081 176.869 176.870 0.134 0.000 1.085 104 L CA -0.295 54.633 54.840 0.147 0.000 0.813 104 L CB 1.163 43.336 42.059 0.190 0.000 1.157 104 L HN 0.779 nan 8.230 nan 0.000 0.436 105 E N 3.014 123.297 120.200 0.138 0.000 2.343 105 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 105 E C -1.426 175.265 176.600 0.151 0.000 0.895 105 E CA -1.016 55.487 56.400 0.172 0.000 0.767 105 E CB 1.631 31.499 29.700 0.281 0.000 1.248 105 E HN 0.102 nan 8.360 nan 0.000 0.440 106 L N 1.897 123.192 121.223 0.120 0.000 2.397 106 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 106 L C 0.389 177.311 176.870 0.086 0.000 1.148 106 L CA 0.060 54.941 54.840 0.067 0.000 0.825 106 L CB 0.508 42.570 42.059 0.005 0.000 1.117 106 L HN 0.668 nan 8.230 nan 0.000 0.456 107 K N 3.358 123.781 120.400 0.038 0.000 2.118 107 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 107 K C -0.349 176.126 176.600 -0.209 0.000 1.000 107 K CA -0.484 55.806 56.287 0.005 0.000 0.929 107 K CB 0.941 33.467 32.500 0.044 0.000 1.021 107 K HN 0.784 nan 8.250 nan 0.000 0.463 108 R N 0.763 120.973 120.500 -0.483 0.000 2.756 108 R HA 0.565 4.904 4.340 -0.000 0.000 0.273 108 R C -1.596 174.446 176.300 -0.430 0.000 1.030 108 R CA -1.063 54.746 56.100 -0.485 0.000 0.887 108 R CB 0.503 30.458 30.300 -0.576 0.000 1.274 108 R HN 0.507 nan 8.270 nan 0.000 0.461 109 A N 0.748 123.437 122.820 -0.218 0.000 2.332 109 A HA 0.328 4.648 4.320 -0.000 0.000 0.258 109 A C -0.682 176.947 177.584 0.073 0.000 1.087 109 A CA -0.364 51.647 52.037 -0.042 0.000 0.802 109 A CB -0.021 18.974 19.000 -0.009 0.000 1.042 109 A HN 0.657 nan 8.150 nan 0.000 0.489 110 D N 0.450 120.972 120.400 0.204 0.000 2.455 110 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 110 D C 0.037 176.499 176.300 0.270 0.000 1.138 110 D CA 1.418 55.613 54.000 0.325 0.000 0.877 110 D CB 0.821 41.761 40.800 0.234 0.000 1.187 110 D HN 0.728 nan 8.370 nan 0.000 0.451 111 A N 1.305 124.343 122.820 0.364 0.000 2.375 111 A HA 0.671 4.990 4.320 -0.000 0.000 0.295 111 A C -0.246 177.506 177.584 0.279 0.000 1.066 111 A CA -0.731 51.467 52.037 0.269 0.000 0.722 111 A CB 1.301 20.440 19.000 0.232 0.000 1.206 111 A HN 0.562 nan 8.150 nan 0.000 0.435 112 A N 4.195 127.126 122.820 0.186 0.000 2.445 112 A HA 0.672 4.992 4.320 -0.000 0.000 0.242 112 A C -2.164 175.466 177.584 0.076 0.000 1.075 112 A CA -1.011 51.093 52.037 0.111 0.000 0.777 112 A CB -0.306 18.751 19.000 0.095 0.000 1.013 112 A HN 0.605 nan 8.150 nan 0.000 0.493 113 P HA 0.274 nan 4.420 nan 0.000 0.279 113 P C -0.626 176.715 177.300 0.069 0.000 1.252 113 P CA -0.150 63.002 63.100 0.087 0.000 0.811 113 P CB 0.978 32.628 31.700 -0.083 0.000 1.035 114 T N 1.350 115.973 114.554 0.116 0.000 2.753 114 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 114 T C 0.040 174.802 174.700 0.104 0.000 0.981 114 T CA -0.296 61.858 62.100 0.090 0.000 0.956 114 T CB 0.216 69.140 68.868 0.094 0.000 0.936 114 T HN 0.080 nan 8.240 nan 0.000 0.463 115 V N 3.555 123.505 119.914 0.058 0.000 2.427 115 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 115 V C 0.105 176.223 176.094 0.039 0.000 1.034 115 V CA -0.657 61.671 62.300 0.047 0.000 0.893 115 V CB 1.701 33.508 31.823 -0.027 0.000 0.982 115 V HN 0.909 nan 8.190 nan 0.000 0.452 116 S N 4.822 120.566 115.700 0.074 0.000 2.538 116 S HA 0.702 5.172 4.470 -0.000 0.000 0.288 116 S C -0.690 173.773 174.600 -0.228 0.000 1.108 116 S CA -0.429 57.735 58.200 -0.061 0.000 0.971 116 S CB 1.973 65.263 63.200 0.150 0.000 1.041 116 S HN 0.708 nan 8.310 nan 0.000 0.483 117 I N 2.625 122.908 120.570 -0.478 0.000 2.569 117 I HA 0.698 4.867 4.170 -0.000 0.000 0.296 117 I C -1.970 173.757 176.117 -0.650 0.000 1.028 117 I CA -1.113 60.014 61.300 -0.289 0.000 1.082 117 I CB 1.033 39.073 38.000 0.067 0.000 1.264 117 I HN 0.575 nan 8.210 nan 0.000 0.429 118 F N 7.303 127.298 119.950 0.074 0.000 2.539 118 F HA 0.568 5.094 4.527 -0.000 0.000 0.318 118 F C -2.271 173.402 175.800 -0.210 0.000 1.135 118 F CA -2.193 55.752 58.000 -0.091 0.000 0.915 118 F CB 1.466 40.416 39.000 -0.084 0.000 1.176 118 F HN 0.244 nan 8.300 nan 0.000 0.440 119 P HA 0.261 nan 4.420 nan 0.000 0.274 119 P C -2.687 174.436 177.300 -0.294 0.000 1.246 119 P CA -1.496 61.236 63.100 -0.613 0.000 0.795 119 P CB 0.327 31.404 31.700 -1.037 0.000 1.006 120 P HA 0.014 nan 4.420 nan 0.000 0.269 120 P C 0.144 177.309 177.300 -0.224 0.000 1.217 120 P CA 0.283 63.178 63.100 -0.343 0.000 0.783 120 P CB 0.108 31.457 31.700 -0.586 0.000 0.898 121 S N -0.290 115.313 115.700 -0.162 0.000 2.610 121 S HA 0.183 4.653 4.470 -0.000 0.000 0.273 121 S C 1.323 175.866 174.600 -0.095 0.000 1.274 121 S CA 0.087 58.222 58.200 -0.108 0.000 1.023 121 S CB 0.766 63.916 63.200 -0.084 0.000 0.962 121 S HN 0.456 nan 8.310 nan 0.000 0.523 122 S N 1.449 117.110 115.700 -0.065 0.000 2.419 122 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 122 S C 1.228 175.802 174.600 -0.043 0.000 1.016 122 S CA 1.151 59.324 58.200 -0.045 0.000 0.974 122 S CB -0.708 62.476 63.200 -0.027 0.000 0.786 122 S HN 0.814 nan 8.310 nan 0.000 0.492 123 E N 1.502 121.674 120.200 -0.046 0.000 2.047 123 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 123 E C 2.258 178.829 176.600 -0.048 0.000 0.987 123 E CA 1.292 57.667 56.400 -0.041 0.000 0.799 123 E CB -0.338 29.339 29.700 -0.039 0.000 0.752 123 E HN 0.722 nan 8.360 nan 0.000 0.449 124 Q N 0.233 119.994 119.800 -0.066 0.000 2.119 124 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 124 Q C 2.033 177.987 176.000 -0.076 0.000 0.972 124 Q CA 0.835 56.593 55.803 -0.076 0.000 0.847 124 Q CB 0.019 28.695 28.738 -0.103 0.000 0.903 124 Q HN 0.302 nan 8.270 nan 0.000 0.433 125 L N -0.119 121.055 121.223 -0.081 0.000 2.201 125 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 125 L C 2.282 179.134 176.870 -0.031 0.000 1.105 125 L CA 1.170 55.973 54.840 -0.062 0.000 0.775 125 L CB -0.292 41.736 42.059 -0.051 0.000 0.913 125 L HN 0.233 nan 8.230 nan 0.000 0.440 126 T N -1.501 113.036 114.554 -0.029 0.000 2.867 126 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 126 T C 1.893 176.581 174.700 -0.019 0.000 1.057 126 T CA 1.342 63.430 62.100 -0.019 0.000 1.136 126 T CB -0.009 68.848 68.868 -0.018 0.000 0.874 126 T HN 0.201 nan 8.240 nan 0.000 0.466 127 S N -0.117 115.568 115.700 -0.026 0.000 2.603 127 S HA 0.324 4.793 4.470 -0.000 0.000 0.220 127 S C 1.780 176.367 174.600 -0.023 0.000 0.967 127 S CA 0.516 58.701 58.200 -0.024 0.000 0.920 127 S CB -0.138 63.045 63.200 -0.029 0.000 0.773 127 S HN 0.744 nan 8.310 nan 0.000 0.529 128 G N 0.710 109.497 108.800 -0.022 0.000 2.176 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.253 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.253 128 G C 0.264 175.150 174.900 -0.023 0.000 0.979 128 G CA -0.193 44.897 45.100 -0.016 0.000 0.641 128 G HN 0.819 nan 8.290 nan 0.000 0.530 129 G N -0.927 107.846 108.800 -0.045 0.000 2.552 129 G HA2 0.859 4.818 3.960 -0.000 0.000 0.324 129 G HA3 0.859 4.818 3.960 -0.000 0.000 0.324 129 G C -0.334 174.496 174.900 -0.116 0.000 1.217 129 G CA -0.094 44.968 45.100 -0.063 0.000 0.989 129 G HN 1.676 nan 8.290 nan 0.000 0.490 130 A N 0.252 122.981 122.820 -0.151 0.000 2.611 130 A HA 0.650 4.970 4.320 -0.000 0.000 0.282 130 A C -0.368 177.051 177.584 -0.274 0.000 1.114 130 A CA -0.414 51.442 52.037 -0.301 0.000 0.800 130 A CB 0.936 19.684 19.000 -0.420 0.000 1.325 130 A HN 0.660 nan 8.150 nan 0.000 0.411 131 S N 1.051 116.600 115.700 -0.252 0.000 2.429 131 S HA 0.545 5.015 4.470 -0.000 0.000 0.302 131 S C -0.056 174.415 174.600 -0.216 0.000 1.115 131 S CA -0.452 57.623 58.200 -0.209 0.000 1.095 131 S CB 1.337 64.448 63.200 -0.148 0.000 0.987 131 S HN 0.608 nan 8.310 nan 0.000 0.474 132 V N 4.463 124.239 119.914 -0.229 0.000 2.370 132 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 132 V C -0.094 175.995 176.094 -0.008 0.000 1.029 132 V CA -0.614 61.626 62.300 -0.101 0.000 0.870 132 V CB 1.365 33.134 31.823 -0.091 0.000 0.984 132 V HN 0.647 nan 8.190 nan 0.000 0.451 133 V N 3.959 123.966 119.914 0.155 0.000 2.581 133 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 133 V C -0.182 176.056 176.094 0.239 0.000 1.041 133 V CA -0.486 61.882 62.300 0.114 0.000 0.907 133 V CB 1.847 33.559 31.823 -0.186 0.000 0.994 133 V HN 1.007 nan 8.190 nan 0.000 0.442 134 c N 5.826 124.480 118.600 0.090 0.000 2.431 134 c HA 0.769 5.338 4.570 -0.000 0.000 0.321 134 c C -1.134 172.863 174.090 -0.155 0.000 1.202 134 c CA -0.614 55.694 56.329 -0.035 0.000 1.398 134 c CB 0.168 42.555 42.510 -0.206 0.000 2.047 134 c HN 0.671 nan 8.230 nan 0.000 0.465 135 F N 5.818 125.900 119.950 0.221 0.000 2.458 135 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 135 F C -0.192 175.677 175.800 0.115 0.000 1.114 135 F CA -1.015 57.086 58.000 0.167 0.000 0.987 135 F CB 1.554 40.685 39.000 0.219 0.000 1.130 135 F HN 0.298 nan 8.300 nan 0.000 0.458 136 L N 4.893 126.309 121.223 0.321 0.000 2.353 136 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 136 L C -0.595 176.521 176.870 0.409 0.000 1.003 136 L CA -0.365 54.623 54.840 0.247 0.000 0.862 136 L CB 0.597 42.711 42.059 0.091 0.000 1.221 136 L HN 0.414 nan 8.230 nan 0.000 0.430 137 N N 1.961 120.847 118.700 0.309 0.000 2.417 137 N HA 0.335 5.075 4.740 -0.000 0.000 0.300 137 N C -0.250 175.376 175.510 0.192 0.000 1.102 137 N CA -0.841 52.344 53.050 0.226 0.000 0.886 137 N CB 1.147 39.703 38.487 0.115 0.000 1.203 137 N HN 0.424 nan 8.380 nan 0.000 0.496 138 N N -0.286 118.438 118.700 0.041 0.000 2.667 138 N HA -0.220 4.520 4.740 -0.000 0.000 0.263 138 N C -1.185 174.381 175.510 0.093 0.000 1.038 138 N CA 0.637 53.684 53.050 -0.005 0.000 0.749 138 N CB -1.531 36.968 38.487 0.020 0.000 0.892 138 N HN 0.473 nan 8.380 nan 0.000 0.546 139 F N -1.856 118.169 119.950 0.125 0.000 2.594 139 F HA 0.870 5.397 4.527 -0.000 0.000 0.335 139 F C -0.230 175.764 175.800 0.324 0.000 1.058 139 F CA -1.556 56.504 58.000 0.101 0.000 0.981 139 F CB 1.263 40.162 39.000 -0.168 0.000 1.289 139 F HN 0.035 nan 8.300 nan 0.000 0.490 140 Y N 1.573 122.181 120.300 0.514 0.000 2.474 140 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 140 Y C -2.974 173.224 175.900 0.498 0.000 1.160 140 Y CA -2.217 56.174 58.100 0.485 0.000 1.056 140 Y CB 2.162 40.792 38.460 0.284 0.000 1.330 140 Y HN 0.546 nan 8.280 nan 0.000 0.447 141 P HA 0.078 nan 4.420 nan 0.000 0.282 141 P C -0.047 177.175 177.300 -0.130 0.000 1.286 141 P CA -0.046 62.572 63.100 -0.804 0.000 0.777 141 P CB 1.184 32.530 31.700 -0.591 0.000 1.184 142 K N -0.474 119.655 120.400 -0.452 0.000 2.211 142 K HA -0.137 4.182 4.320 -0.000 0.000 0.203 142 K C 0.505 177.082 176.600 -0.039 0.000 1.050 142 K CA 0.757 56.749 56.287 -0.492 0.000 0.945 142 K CB -0.466 31.368 32.500 -1.110 0.000 0.732 142 K HN 0.356 nan 8.250 nan 0.000 0.451 143 D N 1.394 121.741 120.400 -0.087 0.000 2.389 143 D HA 0.026 4.666 4.640 -0.000 0.000 0.263 143 D C -0.939 175.387 176.300 0.044 0.000 1.255 143 D CA 0.405 54.375 54.000 -0.051 0.000 0.914 143 D CB 0.095 40.830 40.800 -0.108 0.000 1.116 143 D HN 0.232 nan 8.370 nan 0.000 0.502 144 I N 3.292 123.890 120.570 0.047 0.000 2.656 144 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 144 I C -1.272 174.855 176.117 0.018 0.000 1.144 144 I CA -0.884 60.417 61.300 0.001 0.000 1.038 144 I CB 1.701 39.540 38.000 -0.267 0.000 1.244 144 I HN 0.287 nan 8.210 nan 0.000 0.420 145 N N 6.471 125.163 118.700 -0.013 0.000 2.511 145 N HA 0.523 5.262 4.740 -0.000 0.000 0.249 145 N C -1.713 173.777 175.510 -0.034 0.000 0.971 145 N CA -0.484 52.566 53.050 -0.000 0.000 0.938 145 N CB 1.342 39.823 38.487 -0.010 0.000 1.131 145 N HN 0.279 nan 8.380 nan 0.000 0.505 146 V N 3.478 123.380 119.914 -0.020 0.000 2.435 146 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 146 V C -0.229 175.813 176.094 -0.087 0.000 1.030 146 V CA -0.491 61.750 62.300 -0.098 0.000 0.881 146 V CB 1.472 33.221 31.823 -0.123 0.000 0.983 146 V HN 0.615 nan 8.190 nan 0.000 0.445 147 K N 3.220 123.528 120.400 -0.153 0.000 2.422 147 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 147 K C -1.713 174.782 176.600 -0.175 0.000 0.933 147 K CA -0.552 55.685 56.287 -0.083 0.000 0.798 147 K CB 2.510 34.988 32.500 -0.036 0.000 1.238 147 K HN 0.564 nan 8.250 nan 0.000 0.428 148 W N 2.578 123.864 121.300 -0.024 0.000 2.316 148 W HA 0.325 4.985 4.660 -0.000 0.000 0.308 148 W C -0.104 176.371 176.519 -0.073 0.000 1.106 148 W CA -0.422 56.903 57.345 -0.033 0.000 1.262 148 W CB 1.067 30.522 29.460 -0.008 0.000 1.233 148 W HN 0.139 nan 8.180 nan 0.000 0.447 149 K N 4.828 125.283 120.400 0.091 0.000 2.339 149 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 149 K C -0.621 175.918 176.600 -0.101 0.000 0.986 149 K CA -0.644 55.630 56.287 -0.021 0.000 0.866 149 K CB 1.418 33.884 32.500 -0.057 0.000 1.103 149 K HN 0.368 nan 8.250 nan 0.000 0.441 150 I N 3.748 124.192 120.570 -0.210 0.000 2.306 150 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 150 I C -0.246 175.653 176.117 -0.363 0.000 1.036 150 I CA -0.181 60.851 61.300 -0.448 0.000 1.221 150 I CB 0.872 38.471 38.000 -0.669 0.000 1.385 150 I HN 0.696 nan 8.210 nan 0.000 0.472 151 D N 5.701 125.919 120.400 -0.303 0.000 2.751 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 151 D C 1.069 177.289 176.300 -0.134 0.000 1.149 151 D CA 1.422 55.309 54.000 -0.187 0.000 0.682 151 D CB -0.776 39.931 40.800 -0.155 0.000 1.068 151 D HN 1.118 nan 8.370 nan 0.000 0.429 152 G N -1.247 107.477 108.800 -0.126 0.000 2.308 152 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 152 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 152 G C 0.292 175.143 174.900 -0.082 0.000 1.032 152 G CA 0.513 45.559 45.100 -0.089 0.000 0.623 152 G HN 1.107 nan 8.290 nan 0.000 0.506 153 S N 0.439 116.078 115.700 -0.102 0.000 2.525 153 S HA 0.639 5.109 4.470 -0.000 0.000 0.290 153 S C -0.220 174.333 174.600 -0.078 0.000 1.152 153 S CA 0.129 58.280 58.200 -0.082 0.000 1.072 153 S CB 2.483 65.635 63.200 -0.080 0.000 1.027 153 S HN 0.760 nan 8.310 nan 0.000 0.500 154 E N 1.941 122.117 120.200 -0.041 0.000 2.324 154 E HA 0.186 4.536 4.350 -0.000 0.000 0.271 154 E C -0.471 176.123 176.600 -0.010 0.000 1.028 154 E CA -0.283 56.112 56.400 -0.007 0.000 0.890 154 E CB 0.497 30.203 29.700 0.010 0.000 1.004 154 E HN 0.549 nan 8.360 nan 0.000 0.431 155 R N 3.115 123.621 120.500 0.010 0.000 2.670 155 R HA 0.234 4.574 4.340 -0.000 0.000 0.289 155 R C -0.520 175.805 176.300 0.041 0.000 0.965 155 R CA -0.772 55.323 56.100 -0.008 0.000 0.899 155 R CB 1.729 31.982 30.300 -0.077 0.000 1.173 155 R HN 0.481 nan 8.270 nan 0.000 0.456 156 Q N 2.581 122.397 119.800 0.027 0.000 2.632 156 Q HA 0.135 4.475 4.340 -0.000 0.000 0.352 156 Q C -1.586 174.423 176.000 0.016 0.000 0.821 156 Q CA -0.220 55.608 55.803 0.041 0.000 1.060 156 Q CB 0.609 29.387 28.738 0.066 0.000 1.429 156 Q HN 0.533 nan 8.270 nan 0.000 0.391 157 N N -0.439 118.256 118.700 -0.007 0.000 2.564 157 N HA 0.498 5.238 4.740 -0.000 0.000 0.248 157 N C -0.591 174.903 175.510 -0.027 0.000 0.986 157 N CA 0.709 53.755 53.050 -0.005 0.000 0.921 157 N CB 0.959 39.449 38.487 0.006 0.000 1.136 157 N HN 0.416 nan 8.380 nan 0.000 0.509 158 G N 1.386 110.172 108.800 -0.023 0.000 2.858 158 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.266 158 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.266 158 G C -1.259 173.598 174.900 -0.072 0.000 1.023 158 G CA -0.236 44.840 45.100 -0.040 0.000 1.172 158 G HN 0.572 nan 8.290 nan 0.000 0.523 159 V N 3.258 123.151 119.914 -0.034 0.000 2.808 159 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 159 V C 0.059 176.159 176.094 0.010 0.000 1.099 159 V CA -0.876 61.408 62.300 -0.026 0.000 0.920 159 V CB 2.317 34.160 31.823 0.033 0.000 1.014 159 V HN 1.025 nan 8.190 nan 0.000 0.425 160 L N 4.371 125.597 121.223 0.006 0.000 2.441 160 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 160 L C -1.222 175.634 176.870 -0.023 0.000 0.973 160 L CA -0.246 54.598 54.840 0.007 0.000 0.842 160 L CB 1.699 43.756 42.059 -0.003 0.000 1.239 160 L HN 0.611 nan 8.230 nan 0.000 0.406 161 N N 2.516 121.170 118.700 -0.075 0.000 2.361 161 N HA 0.512 5.252 4.740 -0.000 0.000 0.302 161 N C -1.354 173.897 175.510 -0.431 0.000 1.074 161 N CA -0.381 52.466 53.050 -0.339 0.000 0.850 161 N CB 2.246 40.406 38.487 -0.545 0.000 1.228 161 N HN 0.496 nan 8.380 nan 0.000 0.491 162 S N 1.310 116.698 115.700 -0.520 0.000 2.547 162 S HA 0.642 5.112 4.470 -0.000 0.000 0.281 162 S C -1.695 172.742 174.600 -0.272 0.000 1.118 162 S CA -0.727 57.346 58.200 -0.211 0.000 0.947 162 S CB 0.755 63.944 63.200 -0.018 0.000 1.053 162 S HN 0.406 nan 8.310 nan 0.000 0.482 163 W N 3.230 124.609 121.300 0.130 0.000 2.702 163 W HA 0.338 4.998 4.660 -0.000 0.000 0.331 163 W C 0.457 177.046 176.519 0.118 0.000 1.049 163 W CA -0.783 56.648 57.345 0.144 0.000 1.230 163 W CB 1.696 31.243 29.460 0.145 0.000 1.408 163 W HN 0.790 nan 8.180 nan 0.000 0.492 164 T N -1.120 113.616 114.554 0.304 0.000 2.816 164 T HA 0.173 4.523 4.350 -0.000 0.000 0.282 164 T C 0.049 174.874 174.700 0.208 0.000 0.993 164 T CA -0.555 61.655 62.100 0.183 0.000 0.994 164 T CB 1.373 70.293 68.868 0.086 0.000 1.025 164 T HN 0.161 nan 8.240 nan 0.000 0.529 165 D N 0.688 121.159 120.400 0.119 0.000 2.344 165 D HA 0.120 4.760 4.640 -0.000 0.000 0.244 165 D C 0.383 176.672 176.300 -0.019 0.000 1.134 165 D CA -0.260 53.800 54.000 0.100 0.000 0.930 165 D CB 0.590 41.423 40.800 0.055 0.000 1.175 165 D HN 0.695 nan 8.370 nan 0.000 0.437 166 Q N 1.067 120.793 119.800 -0.122 0.000 2.283 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.301 166 Q C -0.560 175.274 176.000 -0.276 0.000 1.063 166 Q CA 0.014 55.501 55.803 -0.526 0.000 0.952 166 Q CB 0.422 28.872 28.738 -0.479 0.000 1.166 166 Q HN 0.289 nan 8.270 nan 0.000 0.381 167 D N 1.551 121.775 120.400 -0.292 0.000 2.493 167 D HA -0.074 4.566 4.640 -0.000 0.000 0.240 167 D C 0.951 177.175 176.300 -0.127 0.000 1.142 167 D CA 0.794 54.695 54.000 -0.166 0.000 0.872 167 D CB 0.845 41.554 40.800 -0.152 0.000 1.173 167 D HN 0.597 nan 8.370 nan 0.000 0.467 168 S N 3.475 119.125 115.700 -0.083 0.000 2.447 168 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 168 S C 1.422 175.987 174.600 -0.059 0.000 1.006 168 S CA 0.596 58.759 58.200 -0.061 0.000 0.957 168 S CB 0.024 63.200 63.200 -0.041 0.000 0.773 168 S HN 0.392 nan 8.310 nan 0.000 0.507 169 K N 1.430 121.791 120.400 -0.064 0.000 2.240 169 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 169 K C 1.145 177.705 176.600 -0.066 0.000 1.053 169 K CA 1.399 57.652 56.287 -0.056 0.000 0.973 169 K CB -0.387 32.085 32.500 -0.047 0.000 0.924 169 K HN 0.658 nan 8.250 nan 0.000 0.477 170 D N -0.804 119.549 120.400 -0.079 0.000 2.398 170 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 170 D C -0.122 176.108 176.300 -0.116 0.000 1.094 170 D CA -0.006 53.944 54.000 -0.083 0.000 0.839 170 D CB 0.426 41.188 40.800 -0.063 0.000 0.963 170 D HN -0.138 nan 8.370 nan 0.000 0.506 171 S N -0.735 114.880 115.700 -0.142 0.000 3.445 171 S HA -0.197 4.273 4.470 -0.000 0.000 0.319 171 S C 0.609 175.085 174.600 -0.206 0.000 1.209 171 S CA 1.106 59.193 58.200 -0.188 0.000 0.934 171 S CB -2.524 60.569 63.200 -0.178 0.000 0.999 171 S HN 0.852 nan 8.310 nan 0.000 0.582 172 T N -1.452 112.986 114.554 -0.193 0.000 2.897 172 T HA 0.739 5.089 4.350 -0.000 0.000 0.278 172 T C -0.330 174.136 174.700 -0.391 0.000 0.981 172 T CA -0.574 61.449 62.100 -0.128 0.000 0.973 172 T CB 0.959 69.789 68.868 -0.063 0.000 1.092 172 T HN 0.167 nan 8.240 nan 0.000 0.543 173 Y N -0.796 119.303 120.300 -0.336 0.000 2.524 173 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 173 Y C 0.396 175.793 175.900 -0.838 0.000 1.012 173 Y CA -0.842 56.950 58.100 -0.514 0.000 1.068 173 Y CB 2.692 40.818 38.460 -0.556 0.000 1.249 173 Y HN 0.773 nan 8.280 nan 0.000 0.468 174 S N 2.816 118.382 115.700 -0.223 0.000 2.599 174 S HA 0.740 5.210 4.470 -0.000 0.000 0.287 174 S C -1.288 173.441 174.600 0.215 0.000 1.105 174 S CA -0.892 57.290 58.200 -0.030 0.000 0.899 174 S CB 1.934 65.138 63.200 0.006 0.000 1.100 174 S HN 0.665 nan 8.310 nan 0.000 0.482 175 M N 1.845 121.646 119.600 0.335 0.000 2.484 175 M HA 0.615 5.095 4.480 -0.000 0.000 0.289 175 M C -1.595 174.798 176.300 0.154 0.000 1.206 175 M CA -0.316 55.088 55.300 0.172 0.000 0.892 175 M CB 2.111 34.840 32.600 0.216 0.000 1.712 175 M HN 0.615 nan 8.290 nan 0.000 0.462 176 S N 1.844 117.547 115.700 0.006 0.000 2.500 176 S HA 0.728 5.197 4.470 -0.000 0.000 0.301 176 S C -1.496 173.070 174.600 -0.057 0.000 1.092 176 S CA -0.436 57.841 58.200 0.128 0.000 1.030 176 S CB 1.764 65.111 63.200 0.246 0.000 1.031 176 S HN 0.724 nan 8.310 nan 0.000 0.483 177 S N 3.052 118.765 115.700 0.022 0.000 2.647 177 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 177 S C -1.179 173.592 174.600 0.283 0.000 1.129 177 S CA -0.395 57.888 58.200 0.138 0.000 1.029 177 S CB 1.203 64.526 63.200 0.206 0.000 1.007 177 S HN 0.725 nan 8.310 nan 0.000 0.484 178 T N 5.114 119.752 114.554 0.139 0.000 2.809 178 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 178 T C -1.016 173.577 174.700 -0.179 0.000 0.992 178 T CA -0.408 61.693 62.100 0.002 0.000 0.957 178 T CB 1.067 69.910 68.868 -0.043 0.000 0.942 178 T HN 0.527 nan 8.240 nan 0.000 0.439 179 L N 4.390 125.307 121.223 -0.510 0.000 2.264 179 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 179 L C -0.288 176.357 176.870 -0.375 0.000 1.039 179 L CA 0.091 54.533 54.840 -0.663 0.000 0.829 179 L CB 0.580 41.790 42.059 -1.415 0.000 1.211 179 L HN 0.546 nan 8.230 nan 0.000 0.427 180 T N 6.630 121.051 114.554 -0.221 0.000 2.749 180 T HA 0.633 4.982 4.350 -0.000 0.000 0.287 180 T C -0.027 174.620 174.700 -0.089 0.000 0.970 180 T CA -0.280 61.733 62.100 -0.146 0.000 0.980 180 T CB 0.674 69.480 68.868 -0.105 0.000 0.924 180 T HN 0.462 nan 8.240 nan 0.000 0.456 181 L N 1.937 123.125 121.223 -0.058 0.000 2.256 181 L HA 0.678 5.018 4.340 -0.000 0.000 0.261 181 L C 1.053 177.928 176.870 0.008 0.000 1.022 181 L CA -1.384 53.465 54.840 0.014 0.000 0.828 181 L CB 1.537 43.665 42.059 0.116 0.000 1.374 181 L HN 0.602 nan 8.230 nan 0.000 0.436 182 T N -3.389 111.187 114.554 0.037 0.000 2.816 182 T HA 0.151 4.501 4.350 -0.000 0.000 0.282 182 T C 0.795 175.531 174.700 0.059 0.000 0.993 182 T CA -0.547 61.569 62.100 0.026 0.000 0.994 182 T CB 1.390 70.275 68.868 0.028 0.000 1.025 182 T HN 0.704 nan 8.240 nan 0.000 0.529 183 K N 0.163 120.590 120.400 0.045 0.000 2.097 183 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 183 K C 1.482 178.160 176.600 0.129 0.000 1.049 183 K CA 1.677 58.016 56.287 0.087 0.000 0.933 183 K CB -0.271 32.258 32.500 0.050 0.000 0.717 183 K HN 0.609 nan 8.250 nan 0.000 0.442 184 D N 0.988 121.432 120.400 0.073 0.000 2.084 184 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 184 D C 1.772 178.098 176.300 0.043 0.000 0.990 184 D CA 1.316 55.344 54.000 0.047 0.000 0.826 184 D CB -0.147 40.666 40.800 0.021 0.000 0.971 184 D HN 0.387 nan 8.370 nan 0.000 0.453 185 E N -0.152 120.088 120.200 0.067 0.000 2.097 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 185 E C 2.076 178.759 176.600 0.137 0.000 1.000 185 E CA 0.846 57.291 56.400 0.076 0.000 0.804 185 E CB -0.279 29.494 29.700 0.121 0.000 0.740 185 E HN 0.357 nan 8.360 nan 0.000 0.454 186 Y N 2.049 122.402 120.300 0.088 0.000 2.145 186 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 186 Y C 1.596 177.588 175.900 0.154 0.000 1.145 186 Y CA 1.673 59.873 58.100 0.166 0.000 1.148 186 Y CB -0.012 38.473 38.460 0.041 0.000 0.981 186 Y HN -0.052 nan 8.280 nan 0.000 0.507 187 E N -0.010 120.156 120.200 -0.057 0.000 2.516 187 E HA -0.083 4.266 4.350 -0.000 0.000 0.199 187 E C 1.693 178.187 176.600 -0.177 0.000 1.069 187 E CA 0.114 56.416 56.400 -0.162 0.000 0.876 187 E CB -0.010 29.675 29.700 -0.024 0.000 0.843 187 E HN 0.535 nan 8.360 nan 0.000 0.530 188 R N 0.257 120.597 120.500 -0.267 0.000 2.280 188 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 188 R C 0.552 176.523 176.300 -0.549 0.000 0.935 188 R CA 0.478 56.324 56.100 -0.422 0.000 1.033 188 R CB 0.287 30.263 30.300 -0.541 0.000 0.964 188 R HN 0.220 nan 8.270 nan 0.000 0.489 189 H N -0.507 118.526 119.070 -0.061 0.000 2.797 189 H HA 0.306 4.861 4.556 -0.000 0.000 0.362 189 H C 0.136 175.415 175.328 -0.082 0.000 1.183 189 H CA -0.714 55.261 56.048 -0.122 0.000 1.197 189 H CB 1.506 31.102 29.762 -0.276 0.000 1.835 189 H HN -0.094 nan 8.280 nan 0.000 0.567 190 N N -0.590 118.116 118.700 0.010 0.000 2.742 190 N HA 0.022 4.762 4.740 -0.000 0.000 0.233 190 N C -0.331 175.184 175.510 0.008 0.000 1.033 190 N CA -0.061 53.004 53.050 0.025 0.000 0.993 190 N CB 0.418 38.905 38.487 0.000 0.000 1.544 190 N HN 0.164 nan 8.380 nan 0.000 0.459 191 S N 0.496 116.117 115.700 -0.132 0.000 2.452 191 S HA 0.332 4.802 4.470 -0.000 0.000 0.284 191 S C -1.306 173.068 174.600 -0.375 0.000 1.171 191 S CA -0.358 57.736 58.200 -0.178 0.000 1.064 191 S CB 0.041 63.160 63.200 -0.136 0.000 0.967 191 S HN 0.159 nan 8.310 nan 0.000 0.484 192 Y N 1.613 121.628 120.300 -0.475 0.000 2.335 192 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 192 Y C 0.733 176.470 175.900 -0.272 0.000 0.977 192 Y CA -0.527 57.328 58.100 -0.408 0.000 1.114 192 Y CB 1.749 39.784 38.460 -0.709 0.000 1.182 192 Y HN 0.434 nan 8.280 nan 0.000 0.463 193 T N 2.546 117.116 114.554 0.026 0.000 2.886 193 T HA 0.256 4.606 4.350 -0.000 0.000 0.292 193 T C -1.347 173.285 174.700 -0.113 0.000 1.012 193 T CA -0.584 61.498 62.100 -0.030 0.000 0.982 193 T CB 1.147 69.967 68.868 -0.080 0.000 1.018 193 T HN 0.714 nan 8.240 nan 0.000 0.451 194 c N 3.974 122.401 118.600 -0.289 0.000 2.239 194 c HA 0.594 5.164 4.570 -0.000 0.000 0.325 194 c C 0.116 173.988 174.090 -0.362 0.000 1.231 194 c CA -0.445 55.509 56.329 -0.625 0.000 1.652 194 c CB -1.045 41.084 42.510 -0.635 0.000 2.284 194 c HN 0.968 nan 8.230 nan 0.000 0.499 195 E N 4.531 124.528 120.200 -0.338 0.000 2.155 195 E HA 0.644 4.994 4.350 -0.000 0.000 0.264 195 E C -0.872 175.613 176.600 -0.192 0.000 0.886 195 E CA -0.253 56.023 56.400 -0.206 0.000 0.752 195 E CB 1.589 31.203 29.700 -0.143 0.000 1.133 195 E HN 0.864 nan 8.360 nan 0.000 0.414 196 A N 3.535 126.260 122.820 -0.159 0.000 2.337 196 A HA 0.573 4.893 4.320 -0.000 0.000 0.329 196 A C -0.479 177.054 177.584 -0.085 0.000 1.146 196 A CA -0.564 51.389 52.037 -0.141 0.000 0.800 196 A CB 1.750 20.640 19.000 -0.184 0.000 1.220 196 A HN 0.546 nan 8.150 nan 0.000 0.472 197 T N 2.880 117.397 114.554 -0.060 0.000 2.770 197 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 197 T C -0.701 174.007 174.700 0.014 0.000 0.988 197 T CA -0.030 62.054 62.100 -0.027 0.000 0.957 197 T CB 0.097 68.945 68.868 -0.032 0.000 0.930 197 T HN 0.684 nan 8.240 nan 0.000 0.443 198 H N 2.227 121.238 119.070 -0.099 0.000 2.961 198 H HA 0.259 4.815 4.556 -0.000 0.000 0.371 198 H C 0.716 176.013 175.328 -0.053 0.000 1.190 198 H CA -0.765 55.221 56.048 -0.103 0.000 1.138 198 H CB 1.843 31.516 29.762 -0.149 0.000 1.816 198 H HN 0.631 nan 8.280 nan 0.000 0.551 199 K N 0.571 120.641 120.400 -0.550 0.000 2.442 199 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 199 K C 0.898 177.419 176.600 -0.131 0.000 1.044 199 K CA 1.863 57.969 56.287 -0.301 0.000 0.948 199 K CB -0.120 32.192 32.500 -0.313 0.000 0.762 199 K HN 0.448 nan 8.250 nan 0.000 0.472 200 T N -2.255 112.302 114.554 0.005 0.000 3.148 200 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 200 T C 0.444 175.204 174.700 0.099 0.000 1.134 200 T CA -0.149 62.039 62.100 0.147 0.000 1.051 200 T CB 0.159 69.221 68.868 0.322 0.000 0.959 200 T HN 0.162 nan 8.240 nan 0.000 0.525 201 S N 0.555 116.292 115.700 0.061 0.000 2.543 201 S HA 0.437 4.907 4.470 -0.000 0.000 0.271 201 S C 0.719 175.325 174.600 0.010 0.000 1.148 201 S CA -0.231 57.991 58.200 0.036 0.000 0.914 201 S CB 1.620 64.844 63.200 0.041 0.000 1.096 201 S HN 0.353 nan 8.310 nan 0.000 0.471 202 T N 0.552 115.108 114.554 0.004 0.000 3.129 202 T HA 0.314 4.664 4.350 -0.000 0.000 0.251 202 T C 0.510 175.205 174.700 -0.008 0.000 1.117 202 T CA -0.003 62.093 62.100 -0.006 0.000 1.034 202 T CB -0.089 68.776 68.868 -0.005 0.000 0.968 202 T HN 0.328 nan 8.240 nan 0.000 0.526 203 S N 2.754 118.452 115.700 -0.005 0.000 2.568 203 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 203 S C -2.777 171.814 174.600 -0.014 0.000 1.082 203 S CA -1.365 56.829 58.200 -0.010 0.000 1.009 203 S CB 1.722 64.917 63.200 -0.008 0.000 1.069 203 S HN 0.229 nan 8.310 nan 0.000 0.500 204 P HA 0.217 nan 4.420 nan 0.000 0.271 204 P C -0.979 176.298 177.300 -0.038 0.000 1.220 204 P CA -0.047 63.032 63.100 -0.035 0.000 0.768 204 P CB 0.124 31.799 31.700 -0.043 0.000 0.848 205 I N 4.129 124.671 120.570 -0.047 0.000 2.322 205 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 205 I C 0.862 176.933 176.117 -0.076 0.000 1.060 205 I CA -0.619 60.650 61.300 -0.052 0.000 1.309 205 I CB 0.736 38.702 38.000 -0.057 0.000 1.415 205 I HN 0.154 nan 8.210 nan 0.000 0.492 206 V N 3.631 123.506 119.914 -0.065 0.000 3.001 206 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 206 V C -0.624 175.430 176.094 -0.066 0.000 1.099 206 V CA -0.761 61.491 62.300 -0.080 0.000 0.989 206 V CB 2.403 34.183 31.823 -0.071 0.000 1.040 206 V HN 0.527 nan 8.190 nan 0.000 0.434 207 K N 1.853 122.207 120.400 -0.077 0.000 2.553 207 K HA 0.730 5.050 4.320 -0.000 0.000 0.250 207 K C -1.234 175.349 176.600 -0.029 0.000 0.953 207 K CA -0.264 55.993 56.287 -0.050 0.000 0.800 207 K CB 2.232 34.693 32.500 -0.066 0.000 1.243 207 K HN 0.988 nan 8.250 nan 0.000 0.435 208 S N 1.506 117.212 115.700 0.011 0.000 2.661 208 S HA 0.807 5.277 4.470 -0.000 0.000 0.285 208 S C -1.204 173.479 174.600 0.139 0.000 1.138 208 S CA -0.890 57.324 58.200 0.023 0.000 0.855 208 S CB 1.374 64.554 63.200 -0.033 0.000 1.136 208 S HN 0.506 nan 8.310 nan 0.000 0.484 209 F N -0.309 119.696 119.950 0.092 0.000 2.628 209 F HA 0.667 5.193 4.527 -0.000 0.000 0.309 209 F C -1.318 174.567 175.800 0.141 0.000 1.108 209 F CA -0.870 57.182 58.000 0.088 0.000 0.971 209 F CB 1.114 40.156 39.000 0.071 0.000 1.279 209 F HN 0.487 nan 8.300 nan 0.000 0.441 210 N N 2.467 121.350 118.700 0.304 0.000 2.399 210 N HA 0.316 5.056 4.740 -0.000 0.000 0.295 210 N C 0.211 175.922 175.510 0.335 0.000 1.048 210 N CA -0.530 52.643 53.050 0.204 0.000 0.886 210 N CB 1.945 40.498 38.487 0.110 0.000 1.185 210 N HN 0.889 nan 8.380 nan 0.000 0.487 211 R N 1.600 122.273 120.500 0.288 0.000 2.416 211 R HA -0.006 4.333 4.340 -0.000 0.000 0.205 211 R C -0.425 175.961 176.300 0.143 0.000 1.150 211 R CA 0.524 56.768 56.100 0.240 0.000 1.139 211 R CB -0.262 30.085 30.300 0.079 0.000 0.861 211 R HN 0.395 nan 8.270 nan 0.000 0.480 212 N N 1.096 119.875 118.700 0.132 0.000 2.818 212 N HA 0.168 4.908 4.740 -0.000 0.000 0.301 212 N C -0.297 175.262 175.510 0.082 0.000 1.821 212 N CA 0.196 53.296 53.050 0.084 0.000 0.930 212 N CB 1.285 39.808 38.487 0.060 0.000 1.263 212 N HN 0.294 nan 8.380 nan 0.000 0.487 213 E N 0.000 120.250 120.200 0.084 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 nan 56.400 nan 0.000 0.976 213 E CB 0.000 nan 29.700 nan 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440