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 2cb2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKPYVAINMA ELKNEPKTFE MFASVGPKVX MVTARHPGFV GFQNHIQIGI DATA SEQUENCE LPFGNRYGGA KMDMTKESST VRVLQYTFWK DWKDHEEMHR QNWSYLFRLC DATA SEQUENCE YSCASQMIWG PWEPIYEIIY ANMPINTEMT DFTAVVGKKF AEGKPLDIPV DATA SEQUENCE ISQPYGKRVV AFAEHSVIPG KEKQFEDAIV RTLEMLKKAP GFLGAMVLKE DATA SEQUENCE IGVSGIGSMQ FGAKGFHQVL ENPGSLEPDP NNVMYSVPEA KNTPQQYIVH DATA SEQUENCE VEWANTDALM FGMGRVLLYP ELRQVHDEVL DTLVYGPYIR ILNPMMEGTF DATA SEQUENCE WREYLNE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.225 177.300 -0.124 0.000 1.155 2 P CA 0.000 62.939 63.100 -0.268 0.000 0.800 2 P CB 0.000 31.575 31.700 -0.208 0.000 0.726 3 K N 1.529 121.931 120.400 0.004 0.000 2.383 3 K HA 0.394 4.714 4.320 -0.000 0.000 0.286 3 K C -1.964 174.755 176.600 0.197 0.000 1.051 3 K CA -1.083 55.252 56.287 0.081 0.000 0.974 3 K CB 0.193 32.700 32.500 0.011 0.000 0.968 3 K HN 0.306 nan 8.250 nan 0.000 0.475 4 P HA 0.055 nan 4.420 nan 0.000 0.276 4 P C -0.886 176.527 177.300 0.188 0.000 1.261 4 P CA -0.288 63.038 63.100 0.377 0.000 0.800 4 P CB 0.498 32.443 31.700 0.408 0.000 1.066 5 Y N -1.149 119.372 120.300 0.369 0.000 2.316 5 Y HA 0.365 4.915 4.550 -0.000 0.000 0.324 5 Y C 0.576 176.665 175.900 0.315 0.000 1.267 5 Y CA -0.230 58.072 58.100 0.337 0.000 1.311 5 Y CB 1.063 39.754 38.460 0.384 0.000 1.267 5 Y HN -0.026 nan 8.280 nan 0.000 0.516 6 V N 1.602 121.719 119.914 0.338 0.000 2.531 6 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 6 V C -0.412 175.742 176.094 0.100 0.000 1.034 6 V CA -1.218 61.116 62.300 0.056 0.000 0.865 6 V CB 1.189 32.896 31.823 -0.194 0.000 0.995 6 V HN 0.849 nan 8.190 nan 0.000 0.424 7 A N 5.897 128.761 122.820 0.072 0.000 2.290 7 A HA 0.873 5.193 4.320 -0.000 0.000 0.310 7 A C -0.492 177.076 177.584 -0.026 0.000 1.202 7 A CA -0.430 51.580 52.037 -0.044 0.000 0.837 7 A CB 0.378 19.257 19.000 -0.202 0.000 1.139 7 A HN 0.818 nan 8.150 nan 0.000 0.509 8 I N 3.464 124.036 120.570 0.004 0.000 2.390 8 I HA 0.186 4.356 4.170 -0.000 0.000 0.283 8 I C 0.035 176.213 176.117 0.100 0.000 1.016 8 I CA -0.406 60.907 61.300 0.022 0.000 1.151 8 I CB 1.194 39.165 38.000 -0.048 0.000 1.293 8 I HN 0.707 nan 8.210 nan 0.000 0.458 9 N N 8.333 127.117 118.700 0.141 0.000 2.430 9 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 9 N C -1.111 174.496 175.510 0.161 0.000 1.100 9 N CA -0.101 53.031 53.050 0.135 0.000 0.961 9 N CB 0.855 39.438 38.487 0.161 0.000 1.075 9 N HN 0.529 nan 8.380 nan 0.000 0.478 10 M N 2.653 122.358 119.600 0.175 0.000 2.383 10 M HA 0.609 5.089 4.480 -0.000 0.000 0.325 10 M C -0.540 175.860 176.300 0.168 0.000 1.092 10 M CA -0.673 54.781 55.300 0.257 0.000 0.961 10 M CB 2.176 35.052 32.600 0.459 0.000 1.672 10 M HN 0.520 nan 8.290 nan 0.000 0.438 11 A N 1.990 124.955 122.820 0.242 0.000 2.610 11 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 11 A C -1.811 175.993 177.584 0.367 0.000 1.086 11 A CA -0.682 51.470 52.037 0.192 0.000 0.677 11 A CB 1.993 21.040 19.000 0.080 0.000 1.278 11 A HN 0.808 nan 8.150 nan 0.000 0.414 12 E N 0.510 120.953 120.200 0.404 0.000 2.224 12 E HA 0.654 5.004 4.350 -0.000 0.000 0.265 12 E C -1.868 174.853 176.600 0.202 0.000 0.878 12 E CA -0.451 56.134 56.400 0.310 0.000 0.759 12 E CB 1.218 31.127 29.700 0.347 0.000 1.164 12 E HN 0.533 nan 8.360 nan 0.000 0.414 13 L N 2.500 123.805 121.223 0.138 0.000 2.309 13 L HA 0.480 4.820 4.340 -0.000 0.000 0.261 13 L C -0.213 176.674 176.870 0.029 0.000 1.021 13 L CA -0.933 53.946 54.840 0.065 0.000 0.823 13 L CB 1.558 43.637 42.059 0.035 0.000 1.366 13 L HN 0.410 nan 8.230 nan 0.000 0.423 14 K N 0.829 121.223 120.400 -0.010 0.000 2.382 14 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 14 K C -0.266 176.327 176.600 -0.011 0.000 1.009 14 K CA -0.190 56.096 56.287 -0.002 0.000 0.970 14 K CB 0.264 32.756 32.500 -0.013 0.000 0.934 14 K HN 0.359 nan 8.250 nan 0.000 0.479 15 N N 3.864 122.595 118.700 0.052 0.000 3.034 15 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 15 N C -1.240 174.361 175.510 0.151 0.000 1.166 15 N CA -0.143 52.987 53.050 0.133 0.000 1.081 15 N CB 0.013 38.596 38.487 0.160 0.000 1.378 15 N HN 0.576 nan 8.380 nan 0.000 0.520 16 E N 0.807 121.089 120.200 0.136 0.000 2.429 16 E HA 0.435 4.785 4.350 -0.000 0.000 0.276 16 E C -2.462 174.243 176.600 0.174 0.000 0.953 16 E CA -1.861 54.610 56.400 0.118 0.000 0.787 16 E CB 1.362 31.086 29.700 0.040 0.000 1.307 16 E HN -0.072 nan 8.360 nan 0.000 0.458 17 P HA -0.180 nan 4.420 nan 0.000 0.216 17 P C 1.197 178.539 177.300 0.071 0.000 1.150 17 P CA 1.528 64.709 63.100 0.134 0.000 0.837 17 P CB 0.148 31.880 31.700 0.053 0.000 0.786 18 K N -0.662 119.738 120.400 0.000 0.000 2.103 18 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 18 K C 1.760 178.261 176.600 -0.165 0.000 1.048 18 K CA 1.829 58.080 56.287 -0.059 0.000 0.930 18 K CB -0.640 31.825 32.500 -0.058 0.000 0.716 18 K HN 0.017 nan 8.250 nan 0.000 0.444 19 T N 0.327 114.723 114.554 -0.263 0.000 2.708 19 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 19 T C 1.391 175.472 174.700 -1.031 0.000 1.037 19 T CA 1.586 63.302 62.100 -0.641 0.000 1.146 19 T CB -0.306 68.129 68.868 -0.722 0.000 0.865 19 T HN 0.181 nan 8.240 nan 0.000 0.435 20 F N 1.448 121.074 119.950 -0.541 0.000 2.293 20 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 20 F C 2.412 178.118 175.800 -0.157 0.000 1.086 20 F CA 0.622 58.400 58.000 -0.369 0.000 1.375 20 F CB -0.420 38.528 39.000 -0.088 0.000 1.045 20 F HN 0.220 nan 8.300 nan 0.000 0.516 21 E N 0.044 120.247 120.200 0.006 0.000 2.031 21 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 21 E C 2.296 178.891 176.600 -0.009 0.000 0.994 21 E CA 1.493 57.903 56.400 0.016 0.000 0.800 21 E CB -0.236 29.461 29.700 -0.004 0.000 0.752 21 E HN 0.367 nan 8.360 nan 0.000 0.447 22 M N -0.046 119.492 119.600 -0.102 0.000 2.108 22 M HA -0.175 4.304 4.480 -0.000 0.000 0.261 22 M C 2.077 178.421 176.300 0.073 0.000 1.066 22 M CA 1.279 56.539 55.300 -0.066 0.000 1.107 22 M CB -0.401 32.114 32.600 -0.142 0.000 1.356 22 M HN 0.107 nan 8.290 nan 0.000 0.406 23 F N 0.759 120.697 119.950 -0.019 0.000 2.065 23 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 23 F C 2.813 178.636 175.800 0.038 0.000 1.112 23 F CA 1.407 59.409 58.000 0.003 0.000 1.212 23 F CB -1.687 37.326 39.000 0.021 0.000 0.975 23 F HN 0.144 nan 8.300 nan 0.000 0.476 24 A N -1.059 121.921 122.820 0.266 0.000 1.972 24 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 24 A C 2.466 180.114 177.584 0.107 0.000 1.169 24 A CA 1.975 54.114 52.037 0.169 0.000 0.635 24 A CB -0.916 18.169 19.000 0.142 0.000 0.810 24 A HN 0.349 nan 8.150 nan 0.000 0.446 25 S N -1.150 114.601 115.700 0.085 0.000 2.341 25 S HA -0.067 4.403 4.470 -0.000 0.000 0.216 25 S C 2.054 176.683 174.600 0.049 0.000 1.034 25 S CA 1.415 59.646 58.200 0.052 0.000 0.964 25 S CB -0.335 62.883 63.200 0.030 0.000 0.882 25 S HN 0.837 nan 8.310 nan 0.000 0.469 26 V N 1.067 121.014 119.914 0.054 0.000 2.878 26 V HA 0.244 4.364 4.120 -0.000 0.000 0.250 26 V C 1.998 178.115 176.094 0.038 0.000 1.075 26 V CA 1.701 64.023 62.300 0.037 0.000 1.096 26 V CB -1.083 30.751 31.823 0.018 0.000 0.724 26 V HN 0.424 nan 8.190 nan 0.000 0.467 27 G N 0.843 109.684 108.800 0.070 0.000 2.446 27 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 27 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 27 G C 0.017 174.908 174.900 -0.014 0.000 1.168 27 G CA 1.293 46.414 45.100 0.034 0.000 0.771 27 G HN 0.596 nan 8.290 nan 0.000 0.551 28 P HA -0.029 nan 4.420 nan 0.000 0.216 28 P C 1.770 179.051 177.300 -0.032 0.000 1.150 28 P CA 1.283 64.381 63.100 -0.002 0.000 0.837 28 P CB 0.002 31.723 31.700 0.035 0.000 0.786 29 K N -0.658 119.734 120.400 -0.014 0.000 2.026 29 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 29 K C 1.110 177.681 176.600 -0.050 0.000 1.048 29 K CA 0.787 57.065 56.287 -0.016 0.000 0.929 29 K CB -0.955 31.553 32.500 0.014 0.000 0.713 29 K HN 0.018 nan 8.250 nan 0.000 0.439 33 V N 0.843 120.653 119.914 -0.174 0.000 2.307 33 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 33 V C 2.207 178.180 176.094 -0.201 0.000 1.045 33 V CA 2.783 64.977 62.300 -0.177 0.000 1.024 33 V CB -0.844 30.907 31.823 -0.119 0.000 0.651 33 V HN 0.507 nan 8.190 nan 0.000 0.449 34 T N 0.676 115.055 114.554 -0.291 0.000 2.737 34 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 34 T C 1.852 176.201 174.700 -0.586 0.000 1.040 34 T CA 1.631 63.492 62.100 -0.400 0.000 1.142 34 T CB -0.438 68.091 68.868 -0.565 0.000 0.861 34 T HN 0.569 nan 8.240 nan 0.000 0.456 35 A N 1.165 123.597 122.820 -0.647 0.000 2.248 35 A HA 0.014 4.334 4.320 -0.000 0.000 0.210 35 A C 2.199 179.759 177.584 -0.040 0.000 1.174 35 A CA 0.654 52.494 52.037 -0.328 0.000 0.750 35 A CB -0.446 18.502 19.000 -0.086 0.000 0.780 35 A HN 0.428 nan 8.150 nan 0.000 0.478 36 R N -0.862 119.601 120.500 -0.063 0.000 2.189 36 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 36 R C 0.557 176.893 176.300 0.059 0.000 1.092 36 R CA 0.577 56.669 56.100 -0.014 0.000 0.989 36 R CB -0.128 30.140 30.300 -0.054 0.000 0.876 36 R HN 0.594 nan 8.270 nan 0.000 0.457 37 H N 1.746 120.866 119.070 0.084 0.000 2.562 37 H HA 0.111 4.667 4.556 -0.000 0.000 0.314 37 H C -1.691 173.774 175.328 0.227 0.000 1.079 37 H CA -2.467 53.687 56.048 0.176 0.000 1.349 37 H CB 1.771 31.712 29.762 0.299 0.000 1.432 37 H HN -0.122 nan 8.280 nan 0.000 0.479 38 P HA -0.047 nan 4.420 nan 0.000 0.228 38 P C 1.118 178.645 177.300 0.377 0.000 1.151 38 P CA 0.928 64.164 63.100 0.226 0.000 0.770 38 P CB 0.067 31.809 31.700 0.070 0.000 0.786 39 G N -1.128 108.110 108.800 0.730 0.000 2.985 39 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.209 39 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.209 39 G C 0.006 175.153 174.900 0.411 0.000 1.165 39 G CA -0.301 45.101 45.100 0.503 0.000 0.776 39 G HN 0.212 nan 8.290 nan 0.000 0.541 40 F N 2.383 122.447 119.950 0.190 0.000 2.467 40 F HA 0.365 4.891 4.527 -0.000 0.000 0.362 40 F C 1.059 176.782 175.800 -0.128 0.000 1.090 40 F CA -1.008 56.822 58.000 -0.284 0.000 1.202 40 F CB 1.631 40.515 39.000 -0.194 0.000 1.113 40 F HN -0.068 nan 8.300 nan 0.000 0.541 41 V N 3.425 122.901 119.914 -0.731 0.000 3.528 41 V HA 0.762 4.882 4.120 -0.000 0.000 0.294 41 V C 0.548 176.382 176.094 -0.433 0.000 1.404 41 V CA 0.561 62.571 62.300 -0.484 0.000 1.065 41 V CB -0.432 31.052 31.823 -0.565 0.000 0.904 41 V HN 1.286 nan 8.190 nan 0.000 0.435 42 G N 0.726 108.856 108.800 -1.116 0.000 2.357 42 G HA2 0.389 4.349 3.960 -0.000 0.000 0.289 42 G HA3 0.389 4.349 3.960 -0.000 0.000 0.289 42 G C -1.233 173.591 174.900 -0.127 0.000 1.302 42 G CA -0.260 44.446 45.100 -0.658 0.000 0.936 42 G HN 1.421 nan 8.290 nan 0.000 0.513 43 F N -2.110 117.819 119.950 -0.035 0.000 2.713 43 F HA 0.888 5.415 4.527 -0.000 0.000 0.311 43 F C -0.949 174.933 175.800 0.137 0.000 1.141 43 F CA -1.020 57.069 58.000 0.149 0.000 0.939 43 F CB 2.213 41.359 39.000 0.243 0.000 1.325 43 F HN 0.709 nan 8.300 nan 0.000 0.453 44 Q N 2.442 122.334 119.800 0.153 0.000 2.374 44 Q HA 0.390 4.730 4.340 -0.000 0.000 0.250 44 Q C -2.105 173.792 176.000 -0.172 0.000 0.918 44 Q CA -0.662 55.084 55.803 -0.094 0.000 0.778 44 Q CB 1.314 30.027 28.738 -0.042 0.000 1.328 44 Q HN 0.736 nan 8.270 nan 0.000 0.445 45 N N 2.439 121.066 118.700 -0.123 0.000 2.421 45 N HA 0.396 5.136 4.740 -0.000 0.000 0.285 45 N C -1.481 173.860 175.510 -0.281 0.000 1.027 45 N CA -0.273 52.748 53.050 -0.047 0.000 0.918 45 N CB 1.051 39.609 38.487 0.118 0.000 1.152 45 N HN 0.502 nan 8.380 nan 0.000 0.485 46 H N 0.002 119.066 119.070 -0.009 0.000 2.622 46 H HA 0.588 5.144 4.556 -0.000 0.000 0.363 46 H C -0.094 175.219 175.328 -0.024 0.000 1.151 46 H CA -0.859 55.175 56.048 -0.023 0.000 1.184 46 H CB 1.543 31.275 29.762 -0.049 0.000 1.643 46 H HN 0.475 nan 8.280 nan 0.000 0.531 47 I N -0.896 119.751 120.570 0.129 0.000 2.412 47 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 47 I C -0.045 176.140 176.117 0.114 0.000 0.987 47 I CA -1.091 60.282 61.300 0.121 0.000 1.180 47 I CB 1.670 39.784 38.000 0.189 0.000 1.340 47 I HN 0.485 nan 8.210 nan 0.000 0.455 48 Q N 5.168 125.017 119.800 0.082 0.000 2.286 48 Q HA 0.248 4.588 4.340 -0.000 0.000 0.267 48 Q C 0.578 176.625 176.000 0.078 0.000 1.028 48 Q CA -0.132 55.700 55.803 0.049 0.000 0.901 48 Q CB 1.064 29.814 28.738 0.019 0.000 1.183 48 Q HN 0.937 nan 8.270 nan 0.000 0.392 49 I N 0.865 121.472 120.570 0.061 0.000 3.462 49 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 49 I C 0.712 176.851 176.117 0.037 0.000 1.236 49 I CA 0.349 61.686 61.300 0.061 0.000 1.418 49 I CB 0.537 38.570 38.000 0.055 0.000 1.102 49 I HN 0.581 nan 8.210 nan 0.000 0.441 50 G N 1.219 110.027 108.800 0.013 0.000 2.428 50 G HA2 0.481 4.441 3.960 -0.000 0.000 0.305 50 G HA3 0.481 4.441 3.960 -0.000 0.000 0.305 50 G C -1.829 173.046 174.900 -0.042 0.000 1.260 50 G CA -0.500 44.597 45.100 -0.005 0.000 0.853 50 G HN -0.020 nan 8.290 nan 0.000 0.480 51 I N 0.555 121.085 120.570 -0.067 0.000 2.569 51 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 51 I C -0.752 175.281 176.117 -0.139 0.000 1.088 51 I CA -0.685 60.524 61.300 -0.151 0.000 1.047 51 I CB 1.609 39.516 38.000 -0.155 0.000 1.237 51 I HN 0.494 nan 8.210 nan 0.000 0.421 52 L N 9.636 130.743 121.223 -0.193 0.000 2.477 52 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 52 L C -1.494 175.357 176.870 -0.031 0.000 1.157 52 L CA -0.577 54.140 54.840 -0.205 0.000 0.889 52 L CB 0.372 42.204 42.059 -0.379 0.000 1.158 52 L HN 0.330 nan 8.230 nan 0.000 0.473 53 P HA -0.002 nan 4.420 nan 0.000 0.236 53 P C 0.076 177.569 177.300 0.322 0.000 1.177 53 P CA 0.164 63.389 63.100 0.208 0.000 0.773 53 P CB -0.065 31.687 31.700 0.087 0.000 0.878 54 F N -0.369 119.601 119.950 0.032 0.000 2.983 54 F HA -0.167 4.360 4.527 -0.000 0.000 0.288 54 F C 1.574 177.350 175.800 -0.039 0.000 0.980 54 F CA 0.936 58.932 58.000 -0.006 0.000 0.965 54 F CB -2.011 37.001 39.000 0.020 0.000 0.967 54 F HN 0.341 nan 8.300 nan 0.000 0.800 55 G N 0.973 109.806 108.800 0.056 0.000 2.652 55 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.278 55 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.278 55 G C 0.512 175.432 174.900 0.034 0.000 1.263 55 G CA 0.467 45.584 45.100 0.029 0.000 0.966 55 G HN 1.277 nan 8.290 nan 0.000 0.544 56 N N 1.003 119.720 118.700 0.027 0.000 2.351 56 N HA 0.288 5.027 4.740 -0.000 0.000 0.254 56 N C 1.295 176.795 175.510 -0.017 0.000 1.241 56 N CA 0.621 53.684 53.050 0.020 0.000 0.883 56 N CB 0.731 39.225 38.487 0.011 0.000 1.202 56 N HN 0.588 nan 8.380 nan 0.000 0.512 57 R N 0.699 121.168 120.500 -0.052 0.000 2.081 57 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 57 R C -0.364 175.683 176.300 -0.423 0.000 1.131 57 R CA 1.486 57.433 56.100 -0.256 0.000 0.960 57 R CB -0.540 29.552 30.300 -0.347 0.000 0.856 57 R HN 0.307 nan 8.270 nan 0.000 0.436 58 Y N -0.522 119.847 120.300 0.115 0.000 2.902 58 Y HA 0.395 4.945 4.550 -0.000 0.000 0.353 58 Y C 1.260 177.207 175.900 0.080 0.000 1.116 58 Y CA -0.471 57.699 58.100 0.116 0.000 1.222 58 Y CB 0.864 39.429 38.460 0.174 0.000 1.302 58 Y HN 0.147 nan 8.280 nan 0.000 0.590 59 G N 0.164 109.043 108.800 0.132 0.000 2.534 59 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 59 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 59 G C 1.646 176.598 174.900 0.087 0.000 1.128 59 G CA 0.757 45.909 45.100 0.086 0.000 0.784 59 G HN 0.742 nan 8.290 nan 0.000 0.542 60 G N -0.078 108.789 108.800 0.112 0.000 2.712 60 G HA2 0.423 4.383 3.960 -0.000 0.000 0.212 60 G HA3 0.423 4.383 3.960 -0.000 0.000 0.212 60 G C 0.710 175.665 174.900 0.092 0.000 1.142 60 G CA 0.773 45.928 45.100 0.092 0.000 0.789 60 G HN 0.662 nan 8.290 nan 0.000 0.535 61 A N 0.147 123.039 122.820 0.120 0.000 2.269 61 A HA 0.789 5.109 4.320 -0.000 0.000 0.319 61 A C 0.128 177.745 177.584 0.054 0.000 1.110 61 A CA -0.556 51.534 52.037 0.088 0.000 0.847 61 A CB 0.966 20.029 19.000 0.105 0.000 1.161 61 A HN 0.412 nan 8.150 nan 0.000 0.497 62 K N -0.039 120.376 120.400 0.024 0.000 2.522 62 K HA 0.523 4.843 4.320 -0.000 0.000 0.275 62 K C 0.085 176.670 176.600 -0.024 0.000 1.006 62 K CA -0.842 55.443 56.287 -0.003 0.000 0.890 62 K CB 1.174 33.674 32.500 -0.000 0.000 1.475 62 K HN 0.470 nan 8.250 nan 0.000 0.441 63 M N 0.188 119.760 119.600 -0.047 0.000 2.296 63 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 63 M C -0.030 176.254 176.300 -0.028 0.000 1.064 63 M CA 1.405 56.670 55.300 -0.059 0.000 1.109 63 M CB -0.032 32.515 32.600 -0.089 0.000 1.396 63 M HN 0.580 nan 8.290 nan 0.000 0.430 64 D N -0.196 120.196 120.400 -0.013 0.000 2.440 64 D HA 0.304 4.944 4.640 -0.000 0.000 0.252 64 D C -0.224 176.084 176.300 0.014 0.000 1.180 64 D CA -0.051 53.952 54.000 0.005 0.000 0.894 64 D CB 1.089 41.893 40.800 0.006 0.000 1.111 64 D HN 0.142 nan 8.370 nan 0.000 0.544 65 M N 1.671 121.285 119.600 0.024 0.000 2.404 65 M HA 0.018 4.498 4.480 -0.000 0.000 0.271 65 M C 1.838 178.164 176.300 0.043 0.000 1.128 65 M CA -0.024 55.295 55.300 0.032 0.000 0.982 65 M CB 0.627 33.248 32.600 0.035 0.000 1.445 65 M HN 0.293 nan 8.290 nan 0.000 0.495 66 T N -1.450 113.131 114.554 0.046 0.000 2.788 66 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 66 T C 1.694 176.422 174.700 0.047 0.000 1.044 66 T CA 1.142 63.278 62.100 0.061 0.000 1.139 66 T CB -0.172 68.730 68.868 0.056 0.000 0.867 66 T HN 0.353 nan 8.240 nan 0.000 0.454 67 K N 1.429 121.847 120.400 0.030 0.000 2.097 67 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 67 K C 2.487 179.105 176.600 0.030 0.000 1.050 67 K CA 1.750 58.051 56.287 0.023 0.000 0.938 67 K CB -0.085 32.424 32.500 0.015 0.000 0.718 67 K HN 0.775 nan 8.250 nan 0.000 0.442 68 E N 0.051 120.271 120.200 0.034 0.000 2.400 68 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 68 E C 0.460 177.085 176.600 0.042 0.000 1.012 68 E CA -0.071 56.350 56.400 0.034 0.000 0.875 68 E CB 0.389 30.108 29.700 0.030 0.000 0.859 68 E HN -0.078 nan 8.360 nan 0.000 0.498 69 S N 1.018 116.750 115.700 0.053 0.000 2.565 69 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 69 S C 1.035 175.675 174.600 0.067 0.000 1.309 69 S CA -0.126 58.110 58.200 0.060 0.000 1.043 69 S CB 1.286 64.528 63.200 0.069 0.000 0.939 69 S HN 0.297 nan 8.310 nan 0.000 0.504 70 S N 2.584 118.318 115.700 0.058 0.000 2.528 70 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 70 S C 0.775 175.414 174.600 0.065 0.000 0.985 70 S CA 0.342 58.575 58.200 0.056 0.000 0.914 70 S CB -0.539 62.687 63.200 0.043 0.000 0.776 70 S HN 0.937 nan 8.310 nan 0.000 0.526 71 T N -1.442 113.156 114.554 0.074 0.000 2.916 71 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 71 T C -1.030 173.736 174.700 0.109 0.000 1.064 71 T CA -0.767 61.383 62.100 0.082 0.000 1.011 71 T CB 1.755 70.668 68.868 0.075 0.000 1.152 71 T HN 0.291 nan 8.240 nan 0.000 0.510 72 V N 0.947 120.931 119.914 0.117 0.000 2.577 72 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 72 V C -0.542 175.643 176.094 0.152 0.000 1.042 72 V CA -0.977 61.415 62.300 0.153 0.000 0.872 72 V CB 1.608 33.536 31.823 0.175 0.000 0.998 72 V HN 1.102 nan 8.190 nan 0.000 0.423 73 R N 5.023 125.607 120.500 0.140 0.000 2.407 73 R HA 0.790 5.130 4.340 -0.000 0.000 0.303 73 R C -0.959 175.412 176.300 0.117 0.000 0.981 73 R CA -0.348 55.837 56.100 0.142 0.000 0.905 73 R CB 1.809 32.172 30.300 0.106 0.000 1.099 73 R HN 0.792 nan 8.270 nan 0.000 0.459 74 V N 2.129 122.114 119.914 0.119 0.000 2.715 74 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 74 V C -1.061 175.095 176.094 0.104 0.000 1.054 74 V CA -1.046 61.289 62.300 0.057 0.000 0.928 74 V CB 1.763 33.550 31.823 -0.060 0.000 1.007 74 V HN 0.626 nan 8.190 nan 0.000 0.437 75 L N 4.178 125.476 121.223 0.126 0.000 2.471 75 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 75 L C -0.176 176.921 176.870 0.379 0.000 0.985 75 L CA -0.090 54.874 54.840 0.206 0.000 0.868 75 L CB 1.777 43.884 42.059 0.080 0.000 1.203 75 L HN 0.730 nan 8.230 nan 0.000 0.429 76 Q N 3.168 123.156 119.800 0.314 0.000 2.400 76 Q HA 0.411 4.751 4.340 -0.000 0.000 0.255 76 Q C -1.291 174.936 176.000 0.378 0.000 1.008 76 Q CA -0.749 55.236 55.803 0.305 0.000 0.841 76 Q CB 1.618 30.464 28.738 0.179 0.000 1.220 76 Q HN 0.320 nan 8.270 nan 0.000 0.474 77 Y N 1.817 122.176 120.300 0.098 0.000 2.336 77 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 77 Y C 0.903 176.667 175.900 -0.226 0.000 1.046 77 Y CA -0.795 57.203 58.100 -0.170 0.000 1.198 77 Y CB 1.104 39.323 38.460 -0.400 0.000 1.182 77 Y HN 0.411 nan 8.280 nan 0.000 0.502 78 T N 0.806 115.318 114.554 -0.070 0.000 2.863 78 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 78 T C -0.945 173.525 174.700 -0.382 0.000 1.009 78 T CA -0.794 61.299 62.100 -0.010 0.000 0.989 78 T CB 0.959 70.111 68.868 0.473 0.000 1.004 78 T HN 0.186 nan 8.240 nan 0.000 0.455 79 F N 1.258 120.949 119.950 -0.432 0.000 2.469 79 F HA 0.723 5.250 4.527 -0.000 0.000 0.332 79 F C -0.719 174.621 175.800 -0.766 0.000 1.103 79 F CA -0.860 56.883 58.000 -0.429 0.000 0.979 79 F CB 1.661 40.429 39.000 -0.387 0.000 1.137 79 F HN 0.589 nan 8.300 nan 0.000 0.463 80 W N 2.548 124.001 121.300 0.254 0.000 3.129 80 W HA 0.468 5.128 4.660 -0.000 0.000 0.333 80 W C 0.630 177.266 176.519 0.195 0.000 1.141 80 W CA -0.856 56.607 57.345 0.198 0.000 1.224 80 W CB 1.701 31.301 29.460 0.234 0.000 1.393 80 W HN 0.426 nan 8.180 nan 0.000 0.499 81 K N 0.418 120.997 120.400 0.298 0.000 2.103 81 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 81 K C 0.151 177.020 176.600 0.448 0.000 1.048 81 K CA 1.371 57.833 56.287 0.291 0.000 0.930 81 K CB 0.115 32.745 32.500 0.216 0.000 0.716 81 K HN 0.296 nan 8.250 nan 0.000 0.444 82 D N -1.568 119.044 120.400 0.354 0.000 2.819 82 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 82 D C 0.550 176.814 176.300 -0.061 0.000 1.160 82 D CA -0.846 53.217 54.000 0.105 0.000 0.858 82 D CB 0.782 41.542 40.800 -0.066 0.000 1.610 82 D HN 0.138 nan 8.370 nan 0.000 0.481 83 W N 3.658 124.669 121.300 -0.482 0.000 2.374 83 W HA -0.084 4.575 4.660 -0.000 0.000 0.288 83 W C 0.717 177.039 176.519 -0.328 0.000 1.218 83 W CA 0.377 57.488 57.345 -0.390 0.000 1.245 83 W CB -0.528 28.606 29.460 -0.543 0.000 1.126 83 W HN 0.336 nan 8.180 nan 0.000 0.545 84 K N 0.777 120.639 120.400 -0.896 0.000 2.281 84 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 84 K C 1.485 177.841 176.600 -0.406 0.000 1.046 84 K CA 1.832 57.686 56.287 -0.722 0.000 0.938 84 K CB -0.263 31.722 32.500 -0.858 0.000 0.737 84 K HN -0.003 nan 8.250 nan 0.000 0.458 85 D N 0.044 120.227 120.400 -0.361 0.000 2.117 85 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 85 D C 1.808 177.600 176.300 -0.847 0.000 0.987 85 D CA 1.068 54.783 54.000 -0.476 0.000 0.829 85 D CB -0.335 40.361 40.800 -0.173 0.000 0.961 85 D HN 0.338 nan 8.370 nan 0.000 0.460 86 H N 1.344 119.682 119.070 -1.220 0.000 2.352 86 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 86 H C 1.533 176.514 175.328 -0.579 0.000 1.097 86 H CA 1.341 56.463 56.048 -1.544 0.000 1.311 86 H CB 0.451 29.416 29.762 -1.328 0.000 1.377 86 H HN 0.038 nan 8.280 nan 0.000 0.504 87 E N 0.759 120.803 120.200 -0.260 0.000 2.106 87 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 87 E C 2.205 178.703 176.600 -0.170 0.000 0.984 87 E CA 0.704 57.010 56.400 -0.156 0.000 0.806 87 E CB -0.251 29.415 29.700 -0.057 0.000 0.750 87 E HN 0.672 nan 8.360 nan 0.000 0.458 88 E N 0.288 120.377 120.200 -0.184 0.000 2.072 88 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 88 E C 2.039 178.637 176.600 -0.003 0.000 0.985 88 E CA 0.765 57.126 56.400 -0.066 0.000 0.801 88 E CB -0.006 29.706 29.700 0.021 0.000 0.750 88 E HN 0.059 nan 8.360 nan 0.000 0.452 89 M N 0.441 119.978 119.600 -0.106 0.000 2.117 89 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 89 M C 1.872 178.146 176.300 -0.043 0.000 1.065 89 M CA 1.741 57.045 55.300 0.006 0.000 1.114 89 M CB -0.742 31.815 32.600 -0.070 0.000 1.361 89 M HN 0.287 nan 8.290 nan 0.000 0.408 90 H N 0.035 119.005 119.070 -0.166 0.000 2.319 90 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 90 H C 2.206 177.584 175.328 0.083 0.000 1.092 90 H CA 1.969 57.996 56.048 -0.034 0.000 1.302 90 H CB -0.082 29.578 29.762 -0.170 0.000 1.373 90 H HN 0.455 nan 8.280 nan 0.000 0.497 91 R N 0.439 120.990 120.500 0.084 0.000 2.073 91 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 91 R C 2.487 178.854 176.300 0.111 0.000 1.120 91 R CA 0.824 56.939 56.100 0.025 0.000 0.967 91 R CB -0.018 30.238 30.300 -0.074 0.000 0.862 91 R HN 0.417 nan 8.270 nan 0.000 0.436 92 Q N -0.003 119.855 119.800 0.096 0.000 2.291 92 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 92 Q C 0.540 176.621 176.000 0.135 0.000 0.970 92 Q CA 0.839 56.701 55.803 0.098 0.000 0.876 92 Q CB 0.233 29.019 28.738 0.079 0.000 0.935 92 Q HN 0.319 nan 8.270 nan 0.000 0.455 93 N N -0.937 117.866 118.700 0.172 0.000 2.282 93 N HA -0.008 4.732 4.740 -0.000 0.000 0.240 93 N C 0.110 175.801 175.510 0.302 0.000 1.182 93 N CA -0.139 53.020 53.050 0.182 0.000 0.874 93 N CB 0.177 38.711 38.487 0.078 0.000 1.126 93 N HN 0.379 nan 8.380 nan 0.000 0.516 94 W N 1.821 123.188 121.300 0.112 0.000 2.358 94 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 94 W C 1.124 177.748 176.519 0.175 0.000 1.208 94 W CA 0.958 58.389 57.345 0.143 0.000 1.274 94 W CB 0.285 29.807 29.460 0.103 0.000 1.138 94 W HN 0.030 nan 8.180 nan 0.000 0.515 95 S N 0.020 115.797 115.700 0.127 0.000 2.368 95 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 95 S C 1.323 175.854 174.600 -0.114 0.000 1.029 95 S CA 1.555 59.719 58.200 -0.060 0.000 0.988 95 S CB -0.867 62.324 63.200 -0.016 0.000 0.838 95 S HN 0.295 nan 8.310 nan 0.000 0.462 96 Y N 1.630 121.905 120.300 -0.041 0.000 2.133 96 Y HA -0.001 4.549 4.550 -0.000 0.000 0.287 96 Y C 2.231 178.077 175.900 -0.090 0.000 1.134 96 Y CA 0.960 59.028 58.100 -0.054 0.000 1.133 96 Y CB -0.501 37.940 38.460 -0.032 0.000 0.987 96 Y HN 0.131 nan 8.280 nan 0.000 0.502 97 L N -1.648 119.629 121.223 0.091 0.000 2.017 97 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 97 L C 2.344 179.139 176.870 -0.124 0.000 1.073 97 L CA 1.438 56.289 54.840 0.019 0.000 0.745 97 L CB -0.659 41.466 42.059 0.109 0.000 0.894 97 L HN 0.234 nan 8.230 nan 0.000 0.432 98 F N 1.082 120.712 119.950 -0.534 0.000 2.095 98 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 98 F C 2.671 178.298 175.800 -0.289 0.000 1.104 98 F CA 1.635 59.222 58.000 -0.689 0.000 1.232 98 F CB -0.208 37.966 39.000 -1.377 0.000 0.987 98 F HN -0.111 nan 8.300 nan 0.000 0.475 99 R N 0.054 120.326 120.500 -0.379 0.000 2.115 99 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 99 R C 2.269 178.422 176.300 -0.246 0.000 1.100 99 R CA 1.422 57.323 56.100 -0.331 0.000 0.980 99 R CB -0.488 29.703 30.300 -0.183 0.000 0.875 99 R HN 0.379 nan 8.270 nan 0.000 0.445 100 L N -0.239 120.879 121.223 -0.175 0.000 2.005 100 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 100 L C 2.517 179.310 176.870 -0.129 0.000 1.072 100 L CA 1.149 55.926 54.840 -0.105 0.000 0.744 100 L CB -0.459 41.578 42.059 -0.037 0.000 0.895 100 L HN 0.277 nan 8.230 nan 0.000 0.433 101 C N -1.563 117.647 119.300 -0.150 0.000 2.457 101 C HA -0.176 4.284 4.460 -0.000 0.000 0.278 101 C C 2.689 177.569 174.990 -0.183 0.000 1.309 101 C CA -0.022 58.932 59.018 -0.107 0.000 1.735 101 C CB -0.828 26.899 27.740 -0.022 0.000 1.992 101 C HN 0.486 nan 8.230 nan 0.000 0.493 102 Y N 2.761 122.773 120.300 -0.480 0.000 2.333 102 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 102 Y C 2.619 178.356 175.900 -0.272 0.000 1.144 102 Y CA 1.674 59.478 58.100 -0.494 0.000 1.228 102 Y CB -0.295 37.574 38.460 -0.986 0.000 0.985 102 Y HN 0.442 nan 8.280 nan 0.000 0.542 103 S N -2.258 113.281 115.700 -0.268 0.000 2.507 103 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 103 S C 1.637 176.101 174.600 -0.227 0.000 0.988 103 S CA 1.018 59.084 58.200 -0.225 0.000 0.944 103 S CB -1.376 61.751 63.200 -0.122 0.000 0.762 103 S HN 0.478 nan 8.310 nan 0.000 0.526 104 C N 1.607 120.773 119.300 -0.223 0.000 2.576 104 C HA 0.571 5.031 4.460 -0.000 0.000 0.267 104 C C 2.792 177.655 174.990 -0.211 0.000 1.364 104 C CA -0.239 58.682 59.018 -0.161 0.000 1.723 104 C CB -1.890 25.807 27.740 -0.072 0.000 1.778 104 C HN 0.765 nan 8.230 nan 0.000 0.572 105 A N 1.841 124.442 122.820 -0.365 0.000 1.930 105 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 105 A C 2.342 179.790 177.584 -0.226 0.000 1.175 105 A CA 2.048 53.853 52.037 -0.386 0.000 0.627 105 A CB -0.796 17.734 19.000 -0.784 0.000 0.815 105 A HN 0.660 nan 8.150 nan 0.000 0.443 106 S N -0.998 114.579 115.700 -0.204 0.000 2.469 106 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 106 S C 1.437 175.980 174.600 -0.095 0.000 0.998 106 S CA 1.424 59.548 58.200 -0.126 0.000 0.957 106 S CB -0.202 62.931 63.200 -0.110 0.000 0.764 106 S HN 0.563 nan 8.310 nan 0.000 0.514 107 Q N -0.132 119.605 119.800 -0.105 0.000 2.217 107 Q HA 0.382 4.722 4.340 -0.000 0.000 0.217 107 Q C -0.031 175.940 176.000 -0.048 0.000 0.844 107 Q CA 0.100 55.851 55.803 -0.087 0.000 0.957 107 Q CB 0.212 28.869 28.738 -0.134 0.000 1.127 107 Q HN 0.549 nan 8.270 nan 0.000 0.503 108 M N 0.507 120.082 119.600 -0.042 0.000 2.211 108 M HA 0.256 4.736 4.480 -0.000 0.000 0.356 108 M C 1.108 177.431 176.300 0.038 0.000 1.216 108 M CA 0.184 55.486 55.300 0.003 0.000 1.134 108 M CB 1.017 33.605 32.600 -0.020 0.000 1.564 108 M HN 0.007 nan 8.290 nan 0.000 0.463 109 I N 0.594 121.220 120.570 0.093 0.000 3.718 109 I HA 0.157 4.327 4.170 -0.000 0.000 0.297 109 I C -0.196 176.058 176.117 0.229 0.000 1.220 109 I CA 0.245 61.624 61.300 0.132 0.000 1.381 109 I CB 0.588 38.665 38.000 0.129 0.000 1.238 109 I HN 0.704 nan 8.210 nan 0.000 0.448 110 W N 0.891 122.211 121.300 0.034 0.000 3.217 110 W HA 0.574 5.234 4.660 -0.000 0.000 0.323 110 W C -0.241 176.319 176.519 0.070 0.000 1.216 110 W CA 0.057 57.425 57.345 0.039 0.000 1.194 110 W CB 1.169 30.639 29.460 0.017 0.000 1.397 110 W HN 0.196 nan 8.180 nan 0.000 0.537 111 G N 3.668 111.823 108.800 -1.076 0.000 2.566 111 G HA2 0.013 3.973 3.960 -0.000 0.000 0.599 111 G HA3 0.013 3.973 3.960 -0.000 0.000 0.599 111 G C -2.867 171.834 174.900 -0.332 0.000 1.292 111 G CA -0.670 43.871 45.100 -0.932 0.000 0.922 111 G HN 0.563 nan 8.290 nan 0.000 0.514 112 P HA 0.407 nan 4.420 nan 0.000 0.277 112 P C -0.873 176.368 177.300 -0.097 0.000 1.240 112 P CA -0.255 62.754 63.100 -0.151 0.000 0.798 112 P CB 1.022 32.721 31.700 -0.001 0.000 0.979 113 W N 2.814 123.914 121.300 -0.335 0.000 2.715 113 W HA 0.337 4.997 4.660 -0.000 0.000 0.331 113 W C -1.391 175.107 176.519 -0.034 0.000 1.031 113 W CA -0.685 56.548 57.345 -0.186 0.000 1.237 113 W CB 2.070 31.423 29.460 -0.178 0.000 1.378 113 W HN 0.462 nan 8.180 nan 0.000 0.454 114 E N 8.015 127.912 120.200 -0.505 0.000 3.108 114 E HA 0.268 4.617 4.350 -0.000 0.000 0.228 114 E C -2.319 173.941 176.600 -0.567 0.000 1.176 114 E CA -2.161 54.026 56.400 -0.357 0.000 0.881 114 E CB 1.222 30.820 29.700 -0.170 0.000 1.354 114 E HN -0.020 nan 8.360 nan 0.000 0.400 115 P HA 0.081 nan 4.420 nan 0.000 0.269 115 P C -0.405 176.573 177.300 -0.537 0.000 1.215 115 P CA -0.064 62.678 63.100 -0.597 0.000 0.780 115 P CB 0.871 32.294 31.700 -0.462 0.000 0.898 116 I N 2.306 122.454 120.570 -0.703 0.000 2.474 116 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 116 I C -0.082 175.634 176.117 -0.669 0.000 1.005 116 I CA -0.817 60.163 61.300 -0.534 0.000 1.113 116 I CB 0.929 38.623 38.000 -0.509 0.000 1.289 116 I HN 0.361 nan 8.210 nan 0.000 0.436 117 Y N 2.596 122.833 120.300 -0.105 0.000 2.536 117 Y HA 0.394 4.944 4.550 -0.000 0.000 0.347 117 Y C 0.312 176.274 175.900 0.103 0.000 1.000 117 Y CA -1.006 57.069 58.100 -0.041 0.000 1.051 117 Y CB 1.725 40.146 38.460 -0.064 0.000 1.259 117 Y HN 0.528 nan 8.280 nan 0.000 0.468 118 E N 1.969 122.313 120.200 0.239 0.000 2.242 118 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 118 E C -1.221 175.447 176.600 0.112 0.000 1.002 118 E CA -0.668 55.809 56.400 0.128 0.000 0.841 118 E CB 1.803 31.582 29.700 0.132 0.000 1.109 118 E HN 0.532 nan 8.360 nan 0.000 0.394 119 I N 3.893 124.481 120.570 0.030 0.000 2.312 119 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 119 I C 1.024 177.198 176.117 0.094 0.000 1.031 119 I CA -0.385 60.967 61.300 0.087 0.000 1.293 119 I CB 0.663 38.713 38.000 0.083 0.000 1.403 119 I HN 0.673 nan 8.210 nan 0.000 0.484 120 I N 4.536 125.205 120.570 0.166 0.000 3.783 120 I HA 0.229 4.399 4.170 -0.000 0.000 0.310 120 I C -0.210 176.044 176.117 0.229 0.000 1.274 120 I CA 0.182 61.592 61.300 0.183 0.000 1.294 120 I CB 0.347 38.483 38.000 0.226 0.000 1.051 120 I HN 0.484 nan 8.210 nan 0.000 0.435 121 Y N 1.498 121.844 120.300 0.076 0.000 2.424 121 Y HA 0.700 5.250 4.550 -0.000 0.000 0.323 121 Y C -1.797 174.144 175.900 0.068 0.000 1.174 121 Y CA -0.955 57.179 58.100 0.057 0.000 1.060 121 Y CB 1.408 39.893 38.460 0.042 0.000 1.314 121 Y HN 0.099 nan 8.280 nan 0.000 0.439 122 A N 4.818 127.268 122.820 -0.617 0.000 2.408 122 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 122 A C -1.831 175.398 177.584 -0.592 0.000 1.040 122 A CA -0.725 51.043 52.037 -0.447 0.000 0.707 122 A CB 1.164 20.078 19.000 -0.142 0.000 1.235 122 A HN 0.689 nan 8.150 nan 0.000 0.418 123 N N 2.562 121.017 118.700 -0.407 0.000 2.841 123 N HA 0.462 5.202 4.740 -0.000 0.000 0.257 123 N C -1.263 174.185 175.510 -0.102 0.000 1.396 123 N CA -0.137 52.789 53.050 -0.206 0.000 0.823 123 N CB 0.321 38.782 38.487 -0.044 0.000 1.162 123 N HN 0.509 nan 8.380 nan 0.000 0.503 124 M N 2.664 122.173 119.600 -0.152 0.000 2.263 124 M HA 0.474 4.953 4.480 -0.000 0.000 0.295 124 M C -2.536 173.617 176.300 -0.246 0.000 1.028 124 M CA -1.778 53.409 55.300 -0.188 0.000 0.921 124 M CB 1.938 34.426 32.600 -0.186 0.000 1.601 124 M HN 0.238 nan 8.290 nan 0.000 0.440 125 P HA 0.428 nan 4.420 nan 0.000 0.278 125 P C -0.351 176.757 177.300 -0.320 0.000 1.266 125 P CA -0.623 62.338 63.100 -0.232 0.000 0.807 125 P CB 0.690 32.283 31.700 -0.179 0.000 1.094 126 I N -1.564 118.838 120.570 -0.280 0.000 2.836 126 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 126 I C 0.099 176.057 176.117 -0.264 0.000 1.174 126 I CA -0.273 60.844 61.300 -0.304 0.000 1.405 126 I CB -0.407 37.464 38.000 -0.216 0.000 1.385 126 I HN 0.188 nan 8.210 nan 0.000 0.594 127 N N 2.199 120.723 118.700 -0.292 0.000 2.525 127 N HA 0.467 5.207 4.740 -0.000 0.000 0.271 127 N C -0.711 174.699 175.510 -0.167 0.000 1.194 127 N CA -0.182 52.722 53.050 -0.242 0.000 0.964 127 N CB 1.036 39.336 38.487 -0.311 0.000 1.126 127 N HN 0.868 nan 8.380 nan 0.000 0.452 128 T N -2.005 112.477 114.554 -0.120 0.000 2.933 128 T HA 0.315 4.665 4.350 -0.000 0.000 0.305 128 T C -0.694 173.986 174.700 -0.033 0.000 1.092 128 T CA -1.100 60.966 62.100 -0.057 0.000 1.008 128 T CB 1.694 70.556 68.868 -0.009 0.000 1.102 128 T HN 0.167 nan 8.240 nan 0.000 0.469 129 E N 1.912 122.113 120.200 0.002 0.000 2.392 129 E HA 0.155 4.505 4.350 -0.000 0.000 0.256 129 E C 1.045 177.698 176.600 0.088 0.000 1.145 129 E CA -0.645 55.777 56.400 0.037 0.000 0.929 129 E CB 0.621 30.356 29.700 0.059 0.000 0.998 129 E HN 0.595 nan 8.360 nan 0.000 0.442 130 M N 0.940 120.605 119.600 0.109 0.000 2.435 130 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 130 M C 1.850 178.288 176.300 0.231 0.000 1.065 130 M CA 1.458 56.881 55.300 0.204 0.000 1.076 130 M CB -1.262 31.430 32.600 0.154 0.000 1.403 130 M HN 0.516 nan 8.290 nan 0.000 0.454 131 T N -3.245 111.368 114.554 0.098 0.000 3.055 131 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 131 T C 1.141 175.809 174.700 -0.054 0.000 1.111 131 T CA 0.832 62.938 62.100 0.009 0.000 1.118 131 T CB -0.126 68.748 68.868 0.011 0.000 0.909 131 T HN 0.197 nan 8.240 nan 0.000 0.501 132 D N 1.201 121.608 120.400 0.011 0.000 2.305 132 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 132 D C 1.582 177.872 176.300 -0.017 0.000 0.974 132 D CA 0.290 54.285 54.000 -0.007 0.000 0.871 132 D CB -0.419 40.396 40.800 0.026 0.000 0.947 132 D HN 0.642 nan 8.370 nan 0.000 0.516 133 F N 1.585 121.535 119.950 -0.001 0.000 2.293 133 F HA -0.125 4.401 4.527 -0.000 0.000 0.300 133 F C 2.123 177.931 175.800 0.015 0.000 1.086 133 F CA 1.409 59.411 58.000 0.003 0.000 1.375 133 F CB -1.392 37.611 39.000 0.003 0.000 1.045 133 F HN -0.138 nan 8.300 nan 0.000 0.516 134 T N -0.873 113.319 114.554 -0.603 0.000 2.737 134 T HA -0.033 4.316 4.350 -0.000 0.000 0.265 134 T C 2.185 176.810 174.700 -0.124 0.000 1.038 134 T CA 1.107 62.960 62.100 -0.411 0.000 1.144 134 T CB -1.156 67.415 68.868 -0.495 0.000 0.866 134 T HN 0.394 nan 8.240 nan 0.000 0.434 135 A N 1.122 123.876 122.820 -0.111 0.000 1.930 135 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 135 A C 2.620 180.208 177.584 0.006 0.000 1.175 135 A CA 1.285 53.296 52.037 -0.042 0.000 0.627 135 A CB -1.022 17.951 19.000 -0.044 0.000 0.815 135 A HN 0.395 nan 8.150 nan 0.000 0.443 136 V N -0.438 119.491 119.914 0.025 0.000 2.343 136 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 136 V C 2.553 178.698 176.094 0.083 0.000 1.051 136 V CA 1.990 64.319 62.300 0.048 0.000 1.036 136 V CB -0.806 31.053 31.823 0.060 0.000 0.654 136 V HN 0.364 nan 8.190 nan 0.000 0.451 137 V N 0.901 120.899 119.914 0.139 0.000 2.295 137 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 137 V C 2.669 178.925 176.094 0.270 0.000 1.049 137 V CA 2.195 64.634 62.300 0.232 0.000 1.024 137 V CB -1.443 30.551 31.823 0.285 0.000 0.648 137 V HN 0.605 nan 8.190 nan 0.000 0.447 138 G N 0.029 108.921 108.800 0.153 0.000 2.491 138 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.218 138 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.218 138 G C 1.590 176.564 174.900 0.123 0.000 1.180 138 G CA 1.490 46.661 45.100 0.119 0.000 0.774 138 G HN 0.478 nan 8.290 nan 0.000 0.562 139 K N 0.703 121.149 120.400 0.076 0.000 2.057 139 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 139 K C 2.441 179.063 176.600 0.036 0.000 1.049 139 K CA 1.226 57.540 56.287 0.044 0.000 0.931 139 K CB -0.118 32.393 32.500 0.018 0.000 0.714 139 K HN 0.100 nan 8.250 nan 0.000 0.440 140 K N -0.382 120.034 120.400 0.027 0.000 2.097 140 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 140 K C 2.148 178.682 176.600 -0.109 0.000 1.050 140 K CA 1.253 57.503 56.287 -0.061 0.000 0.938 140 K CB -0.364 32.061 32.500 -0.124 0.000 0.718 140 K HN 0.182 nan 8.250 nan 0.000 0.442 141 F N 1.248 121.198 119.950 -0.001 0.000 2.206 141 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 141 F C 2.435 178.233 175.800 -0.004 0.000 1.090 141 F CA 1.017 59.017 58.000 -0.001 0.000 1.323 141 F CB -0.466 38.536 39.000 0.003 0.000 1.028 141 F HN -0.007 nan 8.300 nan 0.000 0.492 142 A N -0.124 122.788 122.820 0.154 0.000 1.933 142 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 142 A C 1.946 179.555 177.584 0.041 0.000 1.175 142 A CA 1.703 53.789 52.037 0.083 0.000 0.628 142 A CB -0.666 18.369 19.000 0.057 0.000 0.814 142 A HN 0.441 nan 8.150 nan 0.000 0.444 143 E N -1.433 118.776 120.200 0.015 0.000 2.481 143 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 143 E C 1.044 177.629 176.600 -0.026 0.000 1.047 143 E CA 0.245 56.638 56.400 -0.012 0.000 0.867 143 E CB -0.132 29.552 29.700 -0.028 0.000 0.858 143 E HN 0.731 nan 8.360 nan 0.000 0.513 144 G N 2.091 110.875 108.800 -0.027 0.000 2.176 144 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 144 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 144 G C 0.091 174.930 174.900 -0.102 0.000 1.024 144 G CA 0.409 45.482 45.100 -0.044 0.000 0.755 144 G HN 0.181 nan 8.290 nan 0.000 0.507 145 K N 0.122 120.426 120.400 -0.160 0.000 3.022 145 K HA 0.326 4.645 4.320 -0.000 0.000 0.178 145 K C -1.433 174.999 176.600 -0.281 0.000 1.089 145 K CA -1.272 54.909 56.287 -0.177 0.000 0.916 145 K CB 1.840 34.268 32.500 -0.119 0.000 1.159 145 K HN 0.141 nan 8.250 nan 0.000 0.592 146 P HA -0.171 nan 4.420 nan 0.000 0.223 146 P C 1.134 178.251 177.300 -0.304 0.000 1.151 146 P CA 0.560 63.277 63.100 -0.638 0.000 0.787 146 P CB 0.350 31.427 31.700 -1.039 0.000 0.788 147 L N 0.579 121.680 121.223 -0.203 0.000 2.187 147 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 147 L C 0.747 177.555 176.870 -0.104 0.000 1.100 147 L CA 2.089 56.856 54.840 -0.120 0.000 0.765 147 L CB -1.101 40.903 42.059 -0.092 0.000 0.904 147 L HN -0.030 nan 8.230 nan 0.000 0.437 148 D N -0.538 119.790 120.400 -0.120 0.000 2.328 148 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 148 D C 0.786 177.032 176.300 -0.089 0.000 1.066 148 D CA 0.090 54.032 54.000 -0.097 0.000 0.861 148 D CB 0.069 40.812 40.800 -0.095 0.000 0.912 148 D HN 0.250 nan 8.370 nan 0.000 0.521 149 I N 3.394 123.907 120.570 -0.096 0.000 2.587 149 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 149 I C -1.621 174.472 176.117 -0.040 0.000 1.134 149 I CA -1.208 60.059 61.300 -0.054 0.000 1.410 149 I CB 0.463 38.445 38.000 -0.030 0.000 1.392 149 I HN -0.149 nan 8.210 nan 0.000 0.545 150 P HA 0.230 nan 4.420 nan 0.000 0.280 150 P C -0.500 176.779 177.300 -0.034 0.000 1.272 150 P CA -0.445 62.628 63.100 -0.044 0.000 0.819 150 P CB 1.046 32.707 31.700 -0.065 0.000 1.122 151 V N -1.405 118.486 119.914 -0.038 0.000 3.287 151 V HA 0.145 4.265 4.120 -0.000 0.000 0.306 151 V C 0.541 176.601 176.094 -0.056 0.000 1.103 151 V CA -0.266 62.009 62.300 -0.042 0.000 1.159 151 V CB -0.585 31.219 31.823 -0.032 0.000 1.036 151 V HN 0.273 nan 8.190 nan 0.000 0.487 152 I N 2.996 123.530 120.570 -0.060 0.000 2.308 152 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 152 I C 0.536 176.613 176.117 -0.066 0.000 1.078 152 I CA 0.515 61.782 61.300 -0.055 0.000 1.292 152 I CB 1.033 38.999 38.000 -0.058 0.000 1.423 152 I HN 0.778 nan 8.210 nan 0.000 0.493 153 S N 7.014 122.660 115.700 -0.090 0.000 2.528 153 S HA 0.313 4.783 4.470 -0.000 0.000 0.303 153 S C -0.236 174.288 174.600 -0.126 0.000 1.123 153 S CA -0.697 57.435 58.200 -0.113 0.000 1.138 153 S CB 0.250 63.358 63.200 -0.153 0.000 0.984 153 S HN 0.544 nan 8.310 nan 0.000 0.474 154 Q N 5.452 125.193 119.800 -0.099 0.000 2.286 154 Q HA 0.369 4.709 4.340 -0.000 0.000 0.257 154 Q C -2.115 173.777 176.000 -0.180 0.000 0.941 154 Q CA -1.903 53.835 55.803 -0.109 0.000 0.912 154 Q CB 0.964 29.674 28.738 -0.046 0.000 1.192 154 Q HN 0.500 nan 8.270 nan 0.000 0.410 155 P HA 0.015 nan 4.420 nan 0.000 0.276 155 P C -1.176 175.873 177.300 -0.419 0.000 1.261 155 P CA -0.274 62.459 63.100 -0.612 0.000 0.800 155 P CB 0.441 31.391 31.700 -1.250 0.000 1.066 156 Y N -1.289 118.989 120.300 -0.036 0.000 3.038 156 Y HA -0.058 4.492 4.550 -0.000 0.000 0.176 156 Y C 1.409 177.310 175.900 0.001 0.000 1.628 156 Y CA 1.058 59.148 58.100 -0.016 0.000 1.020 156 Y CB -2.974 35.487 38.460 0.000 0.000 1.423 156 Y HN 0.881 nan 8.280 nan 0.000 0.418 157 G N -0.365 108.484 108.800 0.081 0.000 2.143 157 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 157 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 157 G C 0.745 175.676 174.900 0.051 0.000 0.981 157 G CA 0.326 45.468 45.100 0.069 0.000 0.665 157 G HN 0.543 nan 8.290 nan 0.000 0.528 158 K N -0.011 120.406 120.400 0.028 0.000 2.514 158 K HA 0.249 4.569 4.320 -0.000 0.000 0.207 158 K C 1.058 177.666 176.600 0.014 0.000 1.035 158 K CA 0.187 56.489 56.287 0.024 0.000 1.113 158 K CB 0.444 32.958 32.500 0.023 0.000 0.846 158 K HN 0.755 nan 8.250 nan 0.000 0.491 159 R N -1.382 119.129 120.500 0.019 0.000 2.762 159 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 159 R C -1.145 175.189 176.300 0.056 0.000 1.038 159 R CA -0.920 55.200 56.100 0.033 0.000 0.906 159 R CB 0.966 31.269 30.300 0.005 0.000 1.259 159 R HN -0.095 nan 8.270 nan 0.000 0.457 160 V N -1.751 118.215 119.914 0.088 0.000 3.040 160 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 160 V C -0.806 175.364 176.094 0.127 0.000 1.115 160 V CA -0.910 61.452 62.300 0.103 0.000 0.998 160 V CB 2.091 33.970 31.823 0.095 0.000 1.042 160 V HN 0.538 nan 8.190 nan 0.000 0.433 161 V N 1.565 121.537 119.914 0.097 0.000 2.540 161 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 161 V C 0.475 176.604 176.094 0.058 0.000 1.035 161 V CA -0.133 62.183 62.300 0.026 0.000 0.873 161 V CB 1.665 33.415 31.823 -0.122 0.000 0.992 161 V HN 1.391 nan 8.190 nan 0.000 0.428 162 A N 4.708 127.602 122.820 0.124 0.000 2.279 162 A HA 0.675 4.995 4.320 -0.000 0.000 0.306 162 A C -0.855 176.799 177.584 0.116 0.000 1.300 162 A CA -0.180 51.937 52.037 0.133 0.000 0.925 162 A CB -0.107 19.033 19.000 0.233 0.000 1.152 162 A HN 0.828 nan 8.150 nan 0.000 0.544 163 F N 3.954 123.882 119.950 -0.037 0.000 2.308 163 F HA 0.578 5.105 4.527 -0.000 0.000 0.370 163 F C 0.336 176.187 175.800 0.085 0.000 1.100 163 F CA -0.525 57.481 58.000 0.010 0.000 1.108 163 F CB 0.665 39.653 39.000 -0.020 0.000 1.293 163 F HN 0.609 nan 8.300 nan 0.000 0.478 164 A N 5.953 128.782 122.820 0.015 0.000 2.253 164 A HA 0.414 4.734 4.320 -0.000 0.000 0.316 164 A C -0.402 177.215 177.584 0.055 0.000 1.327 164 A CA -0.603 51.491 52.037 0.094 0.000 0.917 164 A CB 0.186 19.330 19.000 0.240 0.000 1.162 164 A HN 0.794 nan 8.150 nan 0.000 0.535 165 E N 1.600 121.834 120.200 0.057 0.000 2.313 165 E HA 0.429 4.779 4.350 -0.000 0.000 0.276 165 E C -1.157 175.455 176.600 0.020 0.000 1.031 165 E CA 0.012 56.499 56.400 0.145 0.000 0.857 165 E CB 0.723 30.634 29.700 0.352 0.000 1.040 165 E HN 0.773 nan 8.360 nan 0.000 0.408 166 H N -0.048 119.139 119.070 0.195 0.000 2.865 166 H HA 0.346 4.902 4.556 -0.000 0.000 0.362 166 H C -1.162 174.246 175.328 0.134 0.000 1.114 166 H CA -0.581 55.548 56.048 0.134 0.000 1.208 166 H CB 1.835 31.644 29.762 0.077 0.000 1.727 166 H HN 0.263 nan 8.280 nan 0.000 0.534 167 S N 1.669 117.513 115.700 0.241 0.000 2.513 167 S HA 0.590 5.060 4.470 -0.000 0.000 0.299 167 S C -0.653 173.989 174.600 0.068 0.000 1.087 167 S CA -0.785 57.507 58.200 0.154 0.000 1.012 167 S CB 1.757 65.062 63.200 0.176 0.000 1.044 167 S HN 0.290 nan 8.310 nan 0.000 0.485 168 V N 3.180 123.108 119.914 0.024 0.000 2.628 168 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 168 V C -0.051 176.059 176.094 0.027 0.000 1.045 168 V CA -0.907 61.384 62.300 -0.015 0.000 0.905 168 V CB 1.685 33.451 31.823 -0.095 0.000 0.997 168 V HN 0.824 nan 8.190 nan 0.000 0.436 169 I N 5.628 126.216 120.570 0.030 0.000 2.741 169 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 169 I C -2.089 174.048 176.117 0.033 0.000 1.192 169 I CA -1.026 60.292 61.300 0.031 0.000 1.426 169 I CB 0.464 38.482 38.000 0.030 0.000 1.367 169 I HN 0.420 nan 8.210 nan 0.000 0.563 170 P HA 0.003 nan 4.420 nan 0.000 0.262 170 P C 0.810 178.127 177.300 0.028 0.000 1.182 170 P CA 0.797 63.912 63.100 0.024 0.000 0.761 170 P CB 0.616 32.324 31.700 0.013 0.000 0.795 171 G N 2.855 111.676 108.800 0.036 0.000 2.234 171 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 171 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 171 G C 0.869 175.797 174.900 0.046 0.000 0.997 171 G CA -0.204 44.917 45.100 0.036 0.000 0.623 171 G HN 0.477 nan 8.290 nan 0.000 0.514 172 K N 0.604 121.037 120.400 0.056 0.000 2.397 172 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 172 K C 1.631 178.294 176.600 0.105 0.000 1.022 172 K CA 0.457 56.785 56.287 0.068 0.000 1.141 172 K CB 0.560 33.095 32.500 0.060 0.000 0.857 172 K HN 0.479 nan 8.250 nan 0.000 0.514 173 E N 0.888 121.161 120.200 0.121 0.000 2.051 173 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 173 E C 1.528 178.240 176.600 0.187 0.000 0.991 173 E CA 1.205 57.721 56.400 0.193 0.000 0.799 173 E CB 0.096 29.924 29.700 0.214 0.000 0.748 173 E HN -0.074 nan 8.360 nan 0.000 0.449 174 K N 0.579 121.053 120.400 0.123 0.000 2.097 174 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 174 K C 2.062 178.696 176.600 0.056 0.000 1.049 174 K CA 1.196 57.537 56.287 0.089 0.000 0.933 174 K CB -0.408 32.130 32.500 0.063 0.000 0.717 174 K HN 0.219 nan 8.250 nan 0.000 0.442 175 Q N -0.644 119.189 119.800 0.055 0.000 2.084 175 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 175 Q C 2.026 178.028 176.000 0.003 0.000 0.978 175 Q CA 1.389 57.205 55.803 0.022 0.000 0.844 175 Q CB -0.182 28.571 28.738 0.026 0.000 0.898 175 Q HN 0.292 nan 8.270 nan 0.000 0.426 176 F N 1.335 121.219 119.950 -0.108 0.000 2.113 176 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 176 F C 1.835 177.486 175.800 -0.248 0.000 1.103 176 F CA 1.840 59.719 58.000 -0.202 0.000 1.248 176 F CB -0.034 38.797 39.000 -0.282 0.000 0.999 176 F HN 0.104 nan 8.300 nan 0.000 0.475 177 E N -0.129 120.003 120.200 -0.113 0.000 2.077 177 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 177 E C 1.788 178.245 176.600 -0.240 0.000 0.989 177 E CA 1.597 57.884 56.400 -0.188 0.000 0.800 177 E CB -0.378 29.356 29.700 0.056 0.000 0.746 177 E HN 0.564 nan 8.360 nan 0.000 0.452 178 D N 0.163 120.472 120.400 -0.152 0.000 2.117 178 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 178 D C 1.900 178.078 176.300 -0.203 0.000 0.987 178 D CA 1.437 55.354 54.000 -0.138 0.000 0.829 178 D CB 0.052 40.805 40.800 -0.078 0.000 0.961 178 D HN 0.153 nan 8.370 nan 0.000 0.460 179 A N -0.130 122.542 122.820 -0.246 0.000 1.929 179 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 179 A C 2.175 179.554 177.584 -0.342 0.000 1.176 179 A CA 0.833 52.717 52.037 -0.256 0.000 0.628 179 A CB -0.663 18.198 19.000 -0.231 0.000 0.816 179 A HN 0.385 nan 8.150 nan 0.000 0.444 180 I N -0.292 119.942 120.570 -0.561 0.000 2.286 180 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 180 I C 2.245 178.090 176.117 -0.454 0.000 1.115 180 I CA 1.209 62.162 61.300 -0.579 0.000 1.392 180 I CB -0.089 37.322 38.000 -0.982 0.000 1.065 180 I HN 0.108 nan 8.210 nan 0.000 0.418 181 V N 0.725 120.354 119.914 -0.474 0.000 2.343 181 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 181 V C 2.631 178.495 176.094 -0.383 0.000 1.051 181 V CA 1.979 63.935 62.300 -0.573 0.000 1.036 181 V CB -0.814 30.752 31.823 -0.428 0.000 0.654 181 V HN 0.375 nan 8.190 nan 0.000 0.451 182 R N -0.433 119.920 120.500 -0.246 0.000 2.096 182 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 182 R C 2.418 178.639 176.300 -0.132 0.000 1.127 182 R CA 1.904 57.910 56.100 -0.156 0.000 0.968 182 R CB -0.617 29.611 30.300 -0.119 0.000 0.861 182 R HN 0.507 nan 8.270 nan 0.000 0.440 183 T N 1.449 115.919 114.554 -0.141 0.000 2.674 183 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 183 T C 1.842 176.498 174.700 -0.074 0.000 1.039 183 T CA 1.063 63.123 62.100 -0.067 0.000 1.150 183 T CB -0.112 68.748 68.868 -0.012 0.000 0.864 183 T HN 0.135 nan 8.240 nan 0.000 0.427 184 L N 0.787 121.924 121.223 -0.143 0.000 2.141 184 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 184 L C 2.815 179.637 176.870 -0.080 0.000 1.094 184 L CA 0.975 55.765 54.840 -0.083 0.000 0.763 184 L CB -0.493 41.480 42.059 -0.143 0.000 0.908 184 L HN 0.178 nan 8.230 nan 0.000 0.437 185 E N -0.048 120.085 120.200 -0.112 0.000 2.204 185 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 185 E C 2.169 178.721 176.600 -0.081 0.000 0.990 185 E CA 1.279 57.647 56.400 -0.053 0.000 0.821 185 E CB -0.073 29.605 29.700 -0.037 0.000 0.750 185 E HN 0.569 nan 8.360 nan 0.000 0.477 186 M N -0.311 119.245 119.600 -0.072 0.000 2.287 186 M HA -0.061 4.419 4.480 -0.000 0.000 0.266 186 M C 2.149 178.402 176.300 -0.078 0.000 1.079 186 M CA 0.393 55.668 55.300 -0.042 0.000 1.146 186 M CB -0.051 32.554 32.600 0.007 0.000 1.374 186 M HN 0.033 nan 8.290 nan 0.000 0.435 187 L N 1.672 122.830 121.223 -0.108 0.000 2.191 187 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 187 L C 2.296 178.874 176.870 -0.488 0.000 1.103 187 L CA 1.772 56.538 54.840 -0.125 0.000 0.769 187 L CB -0.585 41.487 42.059 0.022 0.000 0.908 187 L HN 0.285 nan 8.230 nan 0.000 0.438 188 K N -1.068 118.851 120.400 -0.802 0.000 2.442 188 K HA -0.151 4.169 4.320 -0.000 0.000 0.198 188 K C 1.611 177.840 176.600 -0.617 0.000 1.042 188 K CA 1.069 56.498 56.287 -1.430 0.000 0.958 188 K CB -0.270 31.693 32.500 -0.894 0.000 0.766 188 K HN 0.293 nan 8.250 nan 0.000 0.474 189 K N 0.788 121.008 120.400 -0.300 0.000 2.432 189 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 189 K C 0.567 177.137 176.600 -0.051 0.000 1.038 189 K CA 0.313 56.521 56.287 -0.131 0.000 0.986 189 K CB 0.115 32.566 32.500 -0.083 0.000 0.782 189 K HN 0.263 nan 8.250 nan 0.000 0.485 190 A N 3.099 125.923 122.820 0.007 0.000 2.462 190 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 190 A C -2.321 175.413 177.584 0.249 0.000 1.076 190 A CA -1.227 50.915 52.037 0.176 0.000 0.773 190 A CB -0.144 19.101 19.000 0.408 0.000 1.010 190 A HN -0.052 nan 8.150 nan 0.000 0.493 191 P HA 0.248 nan 4.420 nan 0.000 0.265 191 P C 1.020 178.508 177.300 0.314 0.000 1.193 191 P CA 1.742 64.950 63.100 0.180 0.000 0.765 191 P CB 0.592 32.350 31.700 0.096 0.000 0.823 192 G N 2.092 111.044 108.800 0.252 0.000 2.162 192 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 192 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 192 G C 0.060 175.161 174.900 0.335 0.000 0.976 192 G CA -0.378 44.895 45.100 0.289 0.000 0.655 192 G HN 0.550 nan 8.290 nan 0.000 0.533 193 F N 1.038 121.023 119.950 0.059 0.000 2.543 193 F HA 0.506 5.033 4.527 -0.000 0.000 0.375 193 F C 1.300 176.925 175.800 -0.290 0.000 1.075 193 F CA 0.015 57.759 58.000 -0.425 0.000 1.225 193 F CB 0.388 39.169 39.000 -0.366 0.000 1.099 193 F HN -0.030 nan 8.300 nan 0.000 0.561 194 L N 5.685 126.391 121.223 -0.862 0.000 2.766 194 L HA 0.447 4.787 4.340 -0.000 0.000 0.242 194 L C 0.628 177.118 176.870 -0.634 0.000 1.136 194 L CA 0.237 54.757 54.840 -0.534 0.000 0.933 194 L CB -0.363 41.495 42.059 -0.334 0.000 1.241 194 L HN 0.921 nan 8.230 nan 0.000 0.522 195 G N 0.327 108.389 108.800 -1.230 0.000 2.334 195 G HA2 0.391 4.351 3.960 -0.000 0.000 0.566 195 G HA3 0.391 4.351 3.960 -0.000 0.000 0.566 195 G C -1.736 172.810 174.900 -0.589 0.000 1.413 195 G CA -0.276 44.413 45.100 -0.685 0.000 0.993 195 G HN 0.207 nan 8.290 nan 0.000 0.642 196 A N 0.296 123.066 122.820 -0.083 0.000 2.594 196 A HA 1.082 5.402 4.320 -0.000 0.000 0.295 196 A C -0.326 177.389 177.584 0.217 0.000 1.071 196 A CA 0.224 52.343 52.037 0.137 0.000 0.685 196 A CB 1.704 20.901 19.000 0.327 0.000 1.285 196 A HN 2.401 nan 8.150 nan 0.000 0.405 197 M N 0.071 119.832 119.600 0.268 0.000 2.569 197 M HA 0.789 5.269 4.480 -0.000 0.000 0.279 197 M C -1.905 174.571 176.300 0.293 0.000 1.253 197 M CA -0.867 54.586 55.300 0.256 0.000 0.867 197 M CB 2.025 34.710 32.600 0.141 0.000 1.727 197 M HN 0.310 nan 8.290 nan 0.000 0.467 198 V N 3.036 123.133 119.914 0.305 0.000 2.378 198 V HA 0.478 4.598 4.120 -0.000 0.000 0.288 198 V C -0.939 175.300 176.094 0.242 0.000 1.016 198 V CA -0.577 61.883 62.300 0.266 0.000 0.840 198 V CB 1.457 33.429 31.823 0.249 0.000 0.994 198 V HN 0.650 nan 8.190 nan 0.000 0.431 199 L N 5.087 126.422 121.223 0.187 0.000 2.282 199 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 199 L C 0.023 177.068 176.870 0.292 0.000 1.033 199 L CA -0.121 54.804 54.840 0.141 0.000 0.807 199 L CB 1.248 43.184 42.059 -0.205 0.000 1.209 199 L HN 0.581 nan 8.230 nan 0.000 0.423 200 K N 3.008 123.586 120.400 0.297 0.000 2.307 200 K HA 0.303 4.622 4.320 -0.000 0.000 0.263 200 K C -0.366 176.270 176.600 0.061 0.000 0.973 200 K CA -0.566 55.777 56.287 0.093 0.000 0.846 200 K CB 1.170 33.715 32.500 0.073 0.000 1.100 200 K HN 0.654 nan 8.250 nan 0.000 0.438 201 E N 4.799 124.934 120.200 -0.108 0.000 2.376 201 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 201 E C 0.605 177.002 176.600 -0.338 0.000 1.009 201 E CA -0.052 56.112 56.400 -0.394 0.000 0.902 201 E CB 0.504 29.967 29.700 -0.394 0.000 0.972 201 E HN 0.712 nan 8.360 nan 0.000 0.439 202 I N 1.186 121.515 120.570 -0.401 0.000 4.139 202 I HA 0.498 4.668 4.170 -0.000 0.000 0.335 202 I C 0.627 176.481 176.117 -0.439 0.000 1.327 202 I CA -0.025 61.058 61.300 -0.362 0.000 1.112 202 I CB 0.756 38.541 38.000 -0.358 0.000 1.058 202 I HN 0.544 nan 8.210 nan 0.000 0.396 203 G N 0.580 109.091 108.800 -0.483 0.000 2.345 203 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 203 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 203 G C -1.788 172.830 174.900 -0.471 0.000 1.297 203 G CA -0.246 44.594 45.100 -0.434 0.000 0.875 203 G HN -0.019 nan 8.290 nan 0.000 0.506 204 V N 0.079 119.761 119.914 -0.387 0.000 2.760 204 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 204 V C 0.265 176.157 176.094 -0.336 0.000 1.077 204 V CA -0.445 61.578 62.300 -0.461 0.000 0.910 204 V CB 1.757 33.233 31.823 -0.579 0.000 1.008 204 V HN 1.173 nan 8.190 nan 0.000 0.424 205 S N 2.857 118.312 115.700 -0.408 0.000 2.405 205 S HA 0.337 4.807 4.470 -0.000 0.000 0.291 205 S C 1.408 175.779 174.600 -0.381 0.000 1.137 205 S CA 0.203 58.200 58.200 -0.337 0.000 1.061 205 S CB 0.665 63.721 63.200 -0.240 0.000 1.001 205 S HN 1.070 nan 8.310 nan 0.000 0.507 206 G N 4.933 113.425 108.800 -0.513 0.000 2.418 206 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 206 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 206 G C 1.230 175.781 174.900 -0.581 0.000 1.158 206 G CA 0.739 45.459 45.100 -0.633 0.000 0.771 206 G HN 0.761 nan 8.290 nan 0.000 0.545 207 I N 0.888 121.113 120.570 -0.575 0.000 2.315 207 I HA -0.031 4.139 4.170 -0.000 0.000 0.248 207 I C 2.738 178.625 176.117 -0.383 0.000 1.117 207 I CA 1.353 62.313 61.300 -0.567 0.000 1.404 207 I CB -0.180 37.472 38.000 -0.579 0.000 1.071 207 I HN 0.204 nan 8.210 nan 0.000 0.419 208 G N -0.813 107.725 108.800 -0.437 0.000 2.471 208 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 208 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 208 G C 1.453 176.300 174.900 -0.088 0.000 1.125 208 G CA 0.760 45.695 45.100 -0.274 0.000 0.775 208 G HN 0.453 nan 8.290 nan 0.000 0.548 209 S N 0.748 116.354 115.700 -0.158 0.000 2.575 209 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 209 S C 1.131 175.721 174.600 -0.017 0.000 0.966 209 S CA -0.194 57.974 58.200 -0.055 0.000 0.911 209 S CB -0.092 63.085 63.200 -0.039 0.000 0.780 209 S HN 0.342 nan 8.310 nan 0.000 0.514 210 M N 1.079 120.632 119.600 -0.079 0.000 2.302 210 M HA -0.170 4.310 4.480 -0.000 0.000 0.200 210 M C -0.806 175.359 176.300 -0.224 0.000 0.366 210 M CA 0.828 56.100 55.300 -0.046 0.000 0.440 210 M CB -1.604 31.169 32.600 0.289 0.000 1.475 210 M HN 0.306 nan 8.290 nan 0.000 0.905 211 Q N 0.451 119.966 119.800 -0.474 0.000 2.462 211 Q HA 0.598 4.938 4.340 -0.000 0.000 0.247 211 Q C -0.583 175.153 176.000 -0.440 0.000 1.044 211 Q CA 0.144 55.825 55.803 -0.203 0.000 0.803 211 Q CB 0.595 29.384 28.738 0.085 0.000 1.190 211 Q HN 0.274 nan 8.270 nan 0.000 0.507 212 F N -0.793 119.213 119.950 0.092 0.000 2.518 212 F HA 0.660 5.187 4.527 -0.000 0.000 0.338 212 F C 1.428 177.258 175.800 0.050 0.000 1.065 212 F CA -0.734 57.286 58.000 0.033 0.000 1.012 212 F CB 0.544 39.570 39.000 0.043 0.000 1.297 212 F HN 0.408 nan 8.300 nan 0.000 0.489 213 G N -0.174 108.764 108.800 0.230 0.000 2.525 213 G HA2 0.371 4.331 3.960 -0.000 0.000 0.276 213 G HA3 0.371 4.331 3.960 -0.000 0.000 0.276 213 G C 0.925 175.899 174.900 0.123 0.000 1.388 213 G CA -0.049 45.128 45.100 0.128 0.000 1.050 213 G HN 0.834 nan 8.290 nan 0.000 0.520 214 A N -0.691 122.167 122.820 0.063 0.000 1.908 214 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 214 A C 2.239 179.889 177.584 0.110 0.000 1.181 214 A CA 2.319 54.381 52.037 0.042 0.000 0.627 214 A CB -0.559 18.496 19.000 0.092 0.000 0.818 214 A HN 0.646 nan 8.150 nan 0.000 0.445 215 K N -0.799 119.676 120.400 0.125 0.000 2.002 215 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 215 K C 2.077 178.699 176.600 0.037 0.000 1.048 215 K CA 1.552 57.906 56.287 0.111 0.000 0.930 215 K CB -0.605 31.920 32.500 0.043 0.000 0.714 215 K HN 0.372 nan 8.250 nan 0.000 0.438 216 G N 0.483 109.267 108.800 -0.027 0.000 2.422 216 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 216 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 216 G C 1.335 176.201 174.900 -0.058 0.000 1.146 216 G CA 0.593 45.533 45.100 -0.268 0.000 0.769 216 G HN 0.414 nan 8.290 nan 0.000 0.547 217 F N 1.399 121.352 119.950 0.005 0.000 2.095 217 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 217 F C 2.740 178.489 175.800 -0.085 0.000 1.104 217 F CA 1.966 59.959 58.000 -0.011 0.000 1.232 217 F CB -0.246 38.688 39.000 -0.110 0.000 0.987 217 F HN 0.189 nan 8.300 nan 0.000 0.475 218 H N 0.213 119.320 119.070 0.062 0.000 2.353 218 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 218 H C 2.215 177.456 175.328 -0.145 0.000 1.090 218 H CA 1.903 57.907 56.048 -0.073 0.000 1.327 218 H CB -0.763 29.016 29.762 0.028 0.000 1.383 218 H HN 0.488 nan 8.280 nan 0.000 0.508 219 Q N 0.139 119.911 119.800 -0.046 0.000 2.084 219 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 219 Q C 2.615 178.492 176.000 -0.204 0.000 0.978 219 Q CA 1.337 57.047 55.803 -0.155 0.000 0.844 219 Q CB 0.013 28.601 28.738 -0.250 0.000 0.898 219 Q HN 0.184 nan 8.270 nan 0.000 0.426 220 V N 1.179 120.983 119.914 -0.184 0.000 2.261 220 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 220 V C 2.183 178.228 176.094 -0.082 0.000 1.047 220 V CA 1.615 63.870 62.300 -0.075 0.000 1.015 220 V CB -0.531 31.349 31.823 0.095 0.000 0.642 220 V HN 0.381 nan 8.190 nan 0.000 0.446 221 L N -0.390 120.726 121.223 -0.178 0.000 2.141 221 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 221 L C 2.225 179.061 176.870 -0.057 0.000 1.094 221 L CA 1.557 56.311 54.840 -0.144 0.000 0.763 221 L CB -0.506 41.386 42.059 -0.278 0.000 0.908 221 L HN 0.432 nan 8.230 nan 0.000 0.437 222 E N -0.853 119.305 120.200 -0.070 0.000 2.479 222 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 222 E C 0.403 176.963 176.600 -0.067 0.000 1.049 222 E CA -0.358 56.014 56.400 -0.047 0.000 0.870 222 E CB 0.220 29.895 29.700 -0.042 0.000 0.944 222 E HN 0.284 nan 8.360 nan 0.000 0.492 223 N N 2.187 120.813 118.700 -0.123 0.000 2.468 223 N HA -0.003 4.737 4.740 -0.000 0.000 0.265 223 N C -1.486 173.957 175.510 -0.112 0.000 1.199 223 N CA -0.805 52.129 53.050 -0.194 0.000 0.928 223 N CB 1.096 39.336 38.487 -0.412 0.000 1.059 223 N HN 0.013 nan 8.380 nan 0.000 0.467 224 P HA 0.105 nan 4.420 nan 0.000 0.236 224 P C 0.583 177.905 177.300 0.037 0.000 1.177 224 P CA 0.755 63.855 63.100 0.001 0.000 0.773 224 P CB 0.580 32.272 31.700 -0.013 0.000 0.878 225 G N -0.205 108.578 108.800 -0.029 0.000 2.336 225 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.194 225 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.194 225 G C 0.715 175.617 174.900 0.003 0.000 0.999 225 G CA 0.301 45.423 45.100 0.036 0.000 0.669 225 G HN 0.468 nan 8.290 nan 0.000 0.482 226 S N -0.167 115.528 115.700 -0.008 0.000 2.663 226 S HA 0.706 5.176 4.470 -0.000 0.000 0.243 226 S C 0.164 174.745 174.600 -0.032 0.000 1.009 226 S CA -0.354 57.832 58.200 -0.024 0.000 0.988 226 S CB 0.258 63.433 63.200 -0.042 0.000 0.896 226 S HN 0.441 nan 8.310 nan 0.000 0.502 227 L N 1.813 123.021 121.223 -0.026 0.000 2.376 227 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 227 L C -0.800 175.923 176.870 -0.244 0.000 0.987 227 L CA -0.731 54.046 54.840 -0.105 0.000 0.828 227 L CB 1.913 43.905 42.059 -0.112 0.000 1.249 227 L HN -0.007 nan 8.230 nan 0.000 0.409 228 E N 4.022 124.048 120.200 -0.291 0.000 2.360 228 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 228 E C -2.262 174.046 176.600 -0.487 0.000 1.022 228 E CA -1.215 54.853 56.400 -0.553 0.000 0.887 228 E CB 0.347 29.913 29.700 -0.223 0.000 0.990 228 E HN 0.234 nan 8.360 nan 0.000 0.426 229 P HA -0.013 nan 4.420 nan 0.000 0.272 229 P C -0.653 176.518 177.300 -0.214 0.000 1.230 229 P CA -0.327 62.467 63.100 -0.511 0.000 0.788 229 P CB 0.452 31.637 31.700 -0.859 0.000 0.949 230 D N 2.765 122.998 120.400 -0.280 0.000 2.349 230 D HA 0.000 4.640 4.640 -0.000 0.000 0.266 230 D C -1.290 174.874 176.300 -0.227 0.000 1.293 230 D CA -1.838 52.057 54.000 -0.175 0.000 0.926 230 D CB 0.232 40.945 40.800 -0.145 0.000 1.090 230 D HN 0.177 nan 8.370 nan 0.000 0.502 231 P HA -0.092 nan 4.420 nan 0.000 0.223 231 P C 0.483 177.650 177.300 -0.222 0.000 1.151 231 P CA 0.486 63.324 63.100 -0.437 0.000 0.787 231 P CB 0.343 31.567 31.700 -0.794 0.000 0.788 232 N N -0.084 118.528 118.700 -0.147 0.000 2.521 232 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 232 N C 1.181 176.662 175.510 -0.049 0.000 1.146 232 N CA 0.348 53.342 53.050 -0.095 0.000 0.893 232 N CB -0.692 37.751 38.487 -0.074 0.000 0.975 232 N HN 0.348 nan 8.380 nan 0.000 0.451 233 N N 0.767 119.461 118.700 -0.011 0.000 2.268 233 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 233 N C -0.597 174.995 175.510 0.136 0.000 1.124 233 N CA -0.084 52.999 53.050 0.055 0.000 0.838 233 N CB 0.596 39.105 38.487 0.036 0.000 0.994 233 N HN -0.154 nan 8.380 nan 0.000 0.489 234 V N 2.874 122.818 119.914 0.049 0.000 2.470 234 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 234 V C 1.352 177.360 176.094 -0.142 0.000 1.040 234 V CA 0.095 62.312 62.300 -0.138 0.000 1.008 234 V CB 1.291 32.902 31.823 -0.354 0.000 0.990 234 V HN 0.300 nan 8.190 nan 0.000 0.477 235 M N 4.914 124.460 119.600 -0.090 0.000 2.495 235 M HA 0.211 4.691 4.480 -0.000 0.000 0.237 235 M C 0.044 176.400 176.300 0.093 0.000 1.131 235 M CA 0.621 55.937 55.300 0.028 0.000 1.032 235 M CB -0.755 31.907 32.600 0.103 0.000 1.513 235 M HN 0.785 nan 8.290 nan 0.000 0.488 236 Y N -2.796 117.467 120.300 -0.062 0.000 2.524 236 Y HA 0.741 5.291 4.550 -0.000 0.000 0.347 236 Y C -0.329 175.521 175.900 -0.083 0.000 1.005 236 Y CA -1.589 56.470 58.100 -0.068 0.000 1.025 236 Y CB 0.484 38.901 38.460 -0.071 0.000 1.275 236 Y HN -0.187 nan 8.280 nan 0.000 0.460 237 S N 1.410 117.159 115.700 0.082 0.000 2.632 237 S HA 0.208 4.678 4.470 -0.000 0.000 0.267 237 S C 1.121 175.740 174.600 0.033 0.000 1.276 237 S CA -0.591 57.617 58.200 0.014 0.000 0.998 237 S CB 1.712 64.936 63.200 0.040 0.000 0.953 237 S HN 0.704 nan 8.310 nan 0.000 0.547 238 V N 3.317 123.191 119.914 -0.067 0.000 2.231 238 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 238 V C -0.993 174.948 176.094 -0.255 0.000 1.058 238 V CA 1.963 64.124 62.300 -0.231 0.000 1.022 238 V CB -1.661 29.863 31.823 -0.498 0.000 0.640 238 V HN 0.704 nan 8.190 nan 0.000 0.445 239 P HA -0.116 nan 4.420 nan 0.000 0.222 239 P C 1.462 178.688 177.300 -0.123 0.000 1.147 239 P CA 1.114 64.084 63.100 -0.217 0.000 0.790 239 P CB -0.058 31.554 31.700 -0.146 0.000 0.780 240 E N -0.441 119.726 120.200 -0.055 0.000 2.265 240 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 240 E C 1.611 178.146 176.600 -0.109 0.000 0.996 240 E CA 0.944 57.316 56.400 -0.047 0.000 0.832 240 E CB -0.306 29.403 29.700 0.015 0.000 0.756 240 E HN 0.201 nan 8.360 nan 0.000 0.491 241 A N 1.165 123.911 122.820 -0.122 0.000 2.345 241 A HA 0.037 4.357 4.320 -0.000 0.000 0.225 241 A C 0.790 178.285 177.584 -0.150 0.000 1.243 241 A CA -0.258 51.664 52.037 -0.191 0.000 0.875 241 A CB -0.037 18.833 19.000 -0.216 0.000 0.929 241 A HN -0.048 nan 8.150 nan 0.000 0.502 242 K N 1.765 122.068 120.400 -0.162 0.000 2.451 242 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 242 K C -0.651 175.879 176.600 -0.118 0.000 1.020 242 K CA -0.201 55.984 56.287 -0.170 0.000 1.008 242 K CB 0.155 32.548 32.500 -0.179 0.000 0.917 242 K HN 0.362 nan 8.250 nan 0.000 0.478 243 N N 2.398 121.037 118.700 -0.101 0.000 2.520 243 N HA 0.086 4.826 4.740 -0.000 0.000 0.273 243 N C -0.883 174.584 175.510 -0.071 0.000 1.155 243 N CA 0.314 53.325 53.050 -0.064 0.000 0.967 243 N CB 1.403 39.872 38.487 -0.030 0.000 1.092 243 N HN 0.477 nan 8.380 nan 0.000 0.457 244 T N 2.778 117.299 114.554 -0.054 0.000 2.841 244 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 244 T C -2.341 172.342 174.700 -0.029 0.000 0.991 244 T CA -1.082 60.992 62.100 -0.042 0.000 0.966 244 T CB 1.765 70.611 68.868 -0.037 0.000 0.962 244 T HN 0.260 nan 8.240 nan 0.000 0.438 245 P HA 0.119 nan 4.420 nan 0.000 0.265 245 P C -0.355 176.929 177.300 -0.027 0.000 1.187 245 P CA -0.330 62.765 63.100 -0.009 0.000 0.766 245 P CB 0.417 32.125 31.700 0.013 0.000 0.820 246 Q N 2.395 122.171 119.800 -0.040 0.000 2.300 246 Q HA 0.005 4.344 4.340 -0.000 0.000 0.280 246 Q C -0.522 175.393 176.000 -0.142 0.000 1.033 246 Q CA 0.841 56.569 55.803 -0.125 0.000 0.903 246 Q CB 0.197 28.856 28.738 -0.131 0.000 1.195 246 Q HN 0.326 nan 8.270 nan 0.000 0.386 247 Q N 2.924 122.605 119.800 -0.198 0.000 2.230 247 Q HA 0.457 4.797 4.340 -0.000 0.000 0.253 247 Q C -1.151 174.706 176.000 -0.239 0.000 0.919 247 Q CA -0.472 55.283 55.803 -0.081 0.000 0.908 247 Q CB 1.348 30.114 28.738 0.046 0.000 1.245 247 Q HN 0.635 nan 8.270 nan 0.000 0.437 248 Y N 0.447 120.793 120.300 0.075 0.000 2.553 248 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 248 Y C -0.513 175.458 175.900 0.119 0.000 1.019 248 Y CA -0.918 57.250 58.100 0.114 0.000 1.032 248 Y CB 1.621 40.113 38.460 0.053 0.000 1.284 248 Y HN 0.433 nan 8.280 nan 0.000 0.466 249 I N 2.640 123.312 120.570 0.170 0.000 2.406 249 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 249 I C -1.039 175.128 176.117 0.083 0.000 0.999 249 I CA -0.962 60.292 61.300 -0.076 0.000 1.124 249 I CB 1.555 39.246 38.000 -0.516 0.000 1.289 249 I HN 0.230 nan 8.210 nan 0.000 0.441 250 V N 5.736 125.747 119.914 0.162 0.000 2.348 250 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 250 V C -0.308 175.896 176.094 0.183 0.000 1.037 250 V CA -0.500 61.919 62.300 0.200 0.000 0.872 250 V CB 0.630 32.599 31.823 0.243 0.000 1.002 250 V HN 0.642 nan 8.190 nan 0.000 0.464 251 H N 4.330 123.463 119.070 0.105 0.000 2.581 251 H HA 0.699 5.255 4.556 -0.000 0.000 0.308 251 H C -1.131 174.267 175.328 0.118 0.000 1.040 251 H CA -0.541 55.585 56.048 0.130 0.000 1.231 251 H CB 1.319 31.190 29.762 0.183 0.000 1.396 251 H HN 0.470 nan 8.280 nan 0.000 0.467 252 V N 5.455 125.430 119.914 0.102 0.000 2.531 252 V HA 0.246 4.366 4.120 -0.000 0.000 0.301 252 V C -0.272 175.689 176.094 -0.221 0.000 1.034 252 V CA -0.922 61.363 62.300 -0.025 0.000 0.865 252 V CB 1.694 33.590 31.823 0.121 0.000 0.995 252 V HN 0.828 nan 8.190 nan 0.000 0.424 253 E N 2.870 122.775 120.200 -0.491 0.000 2.214 253 E HA 0.577 4.926 4.350 -0.000 0.000 0.274 253 E C -1.598 174.562 176.600 -0.733 0.000 0.977 253 E CA -0.480 55.686 56.400 -0.390 0.000 0.827 253 E CB 2.372 31.947 29.700 -0.208 0.000 1.130 253 E HN 0.637 nan 8.360 nan 0.000 0.394 254 W N -0.624 120.614 121.300 -0.103 0.000 3.107 254 W HA 0.392 5.052 4.660 -0.000 0.000 0.331 254 W C 0.657 177.153 176.519 -0.038 0.000 1.204 254 W CA -0.625 56.681 57.345 -0.064 0.000 1.184 254 W CB 1.218 30.662 29.460 -0.026 0.000 1.421 254 W HN 0.649 nan 8.180 nan 0.000 0.544 255 A N 1.523 124.491 122.820 0.247 0.000 1.933 255 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 255 A C 0.381 178.036 177.584 0.118 0.000 1.175 255 A CA 2.326 54.443 52.037 0.133 0.000 0.628 255 A CB -0.786 18.285 19.000 0.119 0.000 0.814 255 A HN 0.714 nan 8.150 nan 0.000 0.444 256 N N -4.915 113.871 118.700 0.143 0.000 3.116 256 N HA 0.233 4.973 4.740 -0.000 0.000 0.244 256 N C 0.206 175.745 175.510 0.049 0.000 1.485 256 N CA 0.085 53.184 53.050 0.083 0.000 0.884 256 N CB 0.035 38.557 38.487 0.058 0.000 1.415 256 N HN -0.043 nan 8.380 nan 0.000 0.524 257 T N -3.939 110.619 114.554 0.007 0.000 2.867 257 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 257 T C 0.671 175.307 174.700 -0.105 0.000 1.057 257 T CA 1.447 63.513 62.100 -0.057 0.000 1.136 257 T CB -0.485 68.352 68.868 -0.053 0.000 0.874 257 T HN 0.456 nan 8.240 nan 0.000 0.466 258 D N 2.120 122.503 120.400 -0.029 0.000 2.117 258 D HA 0.017 4.657 4.640 -0.000 0.000 0.197 258 D C 2.526 178.849 176.300 0.038 0.000 0.987 258 D CA 1.466 55.488 54.000 0.037 0.000 0.829 258 D CB -0.618 40.261 40.800 0.132 0.000 0.961 258 D HN 0.556 nan 8.370 nan 0.000 0.460 259 A N 1.222 124.044 122.820 0.004 0.000 1.940 259 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 259 A C 2.287 179.546 177.584 -0.541 0.000 1.176 259 A CA 0.988 52.995 52.037 -0.049 0.000 0.631 259 A CB -0.831 18.264 19.000 0.159 0.000 0.814 259 A HN 0.293 nan 8.150 nan 0.000 0.446 260 L N -1.206 119.628 121.223 -0.647 0.000 2.017 260 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 260 L C 2.648 178.978 176.870 -0.901 0.000 1.073 260 L CA 2.220 56.311 54.840 -1.249 0.000 0.745 260 L CB -0.234 41.451 42.059 -0.624 0.000 0.894 260 L HN 0.585 nan 8.230 nan 0.000 0.432 261 M N -0.919 118.324 119.600 -0.596 0.000 2.067 261 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 261 M C 1.994 177.889 176.300 -0.676 0.000 1.069 261 M CA 2.122 57.039 55.300 -0.639 0.000 1.117 261 M CB -0.182 31.989 32.600 -0.714 0.000 1.334 261 M HN 0.218 nan 8.290 nan 0.000 0.407 262 F N -0.328 119.427 119.950 -0.325 0.000 2.293 262 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 262 F C 2.431 178.070 175.800 -0.268 0.000 1.089 262 F CA 1.098 58.955 58.000 -0.239 0.000 1.377 262 F CB -1.208 37.693 39.000 -0.165 0.000 1.051 262 F HN 0.243 nan 8.300 nan 0.000 0.511 263 G N 0.099 108.701 108.800 -0.331 0.000 2.424 263 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 263 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 263 G C 1.679 176.441 174.900 -0.229 0.000 1.202 263 G CA 0.604 45.469 45.100 -0.391 0.000 0.793 263 G HN 0.025 nan 8.290 nan 0.000 0.534 264 M N 1.316 120.650 119.600 -0.444 0.000 2.149 264 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 264 M C 2.786 179.010 176.300 -0.126 0.000 1.064 264 M CA 1.327 56.556 55.300 -0.117 0.000 1.102 264 M CB -1.671 30.816 32.600 -0.187 0.000 1.369 264 M HN 0.287 nan 8.290 nan 0.000 0.408 265 G N -0.391 108.294 108.800 -0.192 0.000 2.501 265 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 265 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 265 G C 1.782 176.674 174.900 -0.013 0.000 1.114 265 G CA 0.643 45.675 45.100 -0.114 0.000 0.757 265 G HN 0.446 nan 8.290 nan 0.000 0.559 266 R N 0.281 120.792 120.500 0.018 0.000 2.127 266 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 266 R C 2.719 179.078 176.300 0.097 0.000 1.134 266 R CA 1.597 57.746 56.100 0.083 0.000 0.975 266 R CB -0.295 30.066 30.300 0.102 0.000 0.865 266 R HN 0.410 nan 8.270 nan 0.000 0.447 267 V N -1.414 118.508 119.914 0.013 0.000 2.913 267 V HA -0.098 4.022 4.120 -0.000 0.000 0.260 267 V C 1.585 177.681 176.094 0.004 0.000 1.098 267 V CA 1.432 63.700 62.300 -0.053 0.000 1.121 267 V CB -0.295 31.307 31.823 -0.368 0.000 0.714 267 V HN 0.244 nan 8.190 nan 0.000 0.487 268 L N -1.273 119.969 121.223 0.031 0.000 2.470 268 L HA 0.305 4.645 4.340 -0.000 0.000 0.219 268 L C 2.241 179.160 176.870 0.082 0.000 1.071 268 L CA 0.443 55.325 54.840 0.071 0.000 0.850 268 L CB -0.054 42.046 42.059 0.068 0.000 1.040 268 L HN 0.257 nan 8.230 nan 0.000 0.475 269 L N -1.501 119.781 121.223 0.097 0.000 2.463 269 L HA 0.071 4.411 4.340 -0.000 0.000 0.219 269 L C 0.281 177.256 176.870 0.175 0.000 1.088 269 L CA 0.036 54.943 54.840 0.112 0.000 0.849 269 L CB 0.197 42.316 42.059 0.100 0.000 1.012 269 L HN 0.098 nan 8.230 nan 0.000 0.468 270 Y N 2.018 122.331 120.300 0.021 0.000 2.434 270 Y HA 0.326 4.876 4.550 -0.000 0.000 0.341 270 Y C -1.942 173.968 175.900 0.017 0.000 0.965 270 Y CA -3.736 54.374 58.100 0.016 0.000 1.205 270 Y CB 0.989 39.456 38.460 0.013 0.000 1.121 270 Y HN -0.124 nan 8.280 nan 0.000 0.507 271 P HA -0.250 nan 4.420 nan 0.000 0.216 271 P C 1.439 178.581 177.300 -0.263 0.000 1.157 271 P CA 2.084 65.113 63.100 -0.118 0.000 0.880 271 P CB 0.313 31.972 31.700 -0.069 0.000 0.791 272 E N -0.827 119.038 120.200 -0.559 0.000 2.058 272 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 272 E C 1.795 178.192 176.600 -0.338 0.000 0.997 272 E CA 1.073 57.176 56.400 -0.496 0.000 0.801 272 E CB -0.516 28.762 29.700 -0.702 0.000 0.746 272 E HN 0.012 nan 8.360 nan 0.000 0.450 273 L N 1.367 122.371 121.223 -0.364 0.000 2.109 273 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 273 L C 2.410 179.280 176.870 0.000 0.000 1.086 273 L CA 1.613 56.404 54.840 -0.081 0.000 0.760 273 L CB -0.680 41.431 42.059 0.088 0.000 0.910 273 L HN 0.049 nan 8.230 nan 0.000 0.437 274 R N -1.104 119.394 120.500 -0.004 0.000 2.105 274 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 274 R C 2.193 178.522 176.300 0.047 0.000 1.135 274 R CA 1.510 57.646 56.100 0.060 0.000 0.967 274 R CB -0.041 30.285 30.300 0.045 0.000 0.861 274 R HN 0.336 nan 8.270 nan 0.000 0.442 275 Q N -0.128 119.663 119.800 -0.015 0.000 2.084 275 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 275 Q C 2.028 178.015 176.000 -0.021 0.000 0.978 275 Q CA 1.557 57.345 55.803 -0.025 0.000 0.844 275 Q CB -0.104 28.601 28.738 -0.055 0.000 0.898 275 Q HN 0.203 nan 8.270 nan 0.000 0.426 276 V N 0.012 119.914 119.914 -0.020 0.000 2.307 276 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 276 V C 2.294 178.386 176.094 -0.003 0.000 1.045 276 V CA 1.998 64.284 62.300 -0.023 0.000 1.024 276 V CB -0.747 31.058 31.823 -0.030 0.000 0.651 276 V HN 0.541 nan 8.190 nan 0.000 0.449 277 H N 0.032 119.078 119.070 -0.040 0.000 2.457 277 H HA -0.158 4.398 4.556 -0.000 0.000 0.294 277 H C 1.931 177.256 175.328 -0.005 0.000 1.064 277 H CA 1.506 57.541 56.048 -0.022 0.000 1.330 277 H CB 0.080 29.853 29.762 0.018 0.000 1.395 277 H HN 0.404 nan 8.280 nan 0.000 0.541 278 D N 0.815 121.172 120.400 -0.072 0.000 2.182 278 D HA -0.136 4.503 4.640 -0.000 0.000 0.201 278 D C 1.976 178.203 176.300 -0.121 0.000 0.986 278 D CA 0.922 54.866 54.000 -0.093 0.000 0.847 278 D CB -0.176 40.609 40.800 -0.025 0.000 0.942 278 D HN 0.630 nan 8.370 nan 0.000 0.467 279 E N 0.035 120.168 120.200 -0.112 0.000 2.204 279 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 279 E C 2.195 178.721 176.600 -0.123 0.000 0.989 279 E CA 0.397 56.738 56.400 -0.098 0.000 0.824 279 E CB 0.218 29.866 29.700 -0.087 0.000 0.756 279 E HN 0.136 nan 8.360 nan 0.000 0.477 280 V N 1.461 121.246 119.914 -0.214 0.000 2.270 280 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 280 V C 2.318 178.362 176.094 -0.082 0.000 1.043 280 V CA 1.468 63.649 62.300 -0.198 0.000 1.014 280 V CB -0.452 31.163 31.823 -0.346 0.000 0.645 280 V HN 0.248 nan 8.190 nan 0.000 0.447 281 L N -0.081 121.021 121.223 -0.202 0.000 2.083 281 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 281 L C 2.257 179.114 176.870 -0.023 0.000 1.083 281 L CA 1.464 56.249 54.840 -0.092 0.000 0.752 281 L CB -0.746 41.242 42.059 -0.119 0.000 0.899 281 L HN 0.331 nan 8.230 nan 0.000 0.433 282 D N -0.720 119.660 120.400 -0.033 0.000 2.309 282 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 282 D C 2.057 178.368 176.300 0.017 0.000 0.968 282 D CA 1.657 55.653 54.000 -0.008 0.000 0.882 282 D CB -0.038 40.752 40.800 -0.015 0.000 0.918 282 D HN 0.430 nan 8.370 nan 0.000 0.503 283 T N -2.497 112.084 114.554 0.045 0.000 3.086 283 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 283 T C 0.938 175.677 174.700 0.064 0.000 1.074 283 T CA -0.258 61.884 62.100 0.069 0.000 0.988 283 T CB 0.027 68.972 68.868 0.128 0.000 0.988 283 T HN -0.045 nan 8.240 nan 0.000 0.530 284 L N 1.396 122.658 121.223 0.065 0.000 2.312 284 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 284 L C 1.355 178.256 176.870 0.051 0.000 1.070 284 L CA -0.808 54.070 54.840 0.063 0.000 0.805 284 L CB 1.610 43.717 42.059 0.080 0.000 1.174 284 L HN -0.092 nan 8.230 nan 0.000 0.434 285 V N 2.491 122.445 119.914 0.067 0.000 2.446 285 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 285 V C -0.139 176.041 176.094 0.144 0.000 1.039 285 V CA 1.110 63.462 62.300 0.086 0.000 1.045 285 V CB -0.190 31.682 31.823 0.083 0.000 0.681 285 V HN 0.644 nan 8.190 nan 0.000 0.459 286 Y N -0.807 119.505 120.300 0.020 0.000 2.492 286 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 286 Y C 0.108 176.024 175.900 0.027 0.000 0.997 286 Y CA -0.292 57.817 58.100 0.015 0.000 1.025 286 Y CB 1.548 40.011 38.460 0.006 0.000 1.263 286 Y HN 0.346 nan 8.280 nan 0.000 0.454 287 G N 4.359 112.525 108.800 -1.056 0.000 2.610 287 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.304 287 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.304 287 G C -3.054 171.622 174.900 -0.373 0.000 1.309 287 G CA -0.793 43.853 45.100 -0.757 0.000 0.906 287 G HN 0.626 nan 8.290 nan 0.000 0.521 288 P HA 0.405 nan 4.420 nan 0.000 0.276 288 P C -1.323 175.893 177.300 -0.139 0.000 1.235 288 P CA 0.145 63.028 63.100 -0.362 0.000 0.772 288 P CB 0.840 32.492 31.700 -0.080 0.000 0.871 289 Y N 4.003 124.174 120.300 -0.214 0.000 2.328 289 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 289 Y C -0.438 175.529 175.900 0.112 0.000 0.966 289 Y CA -0.928 57.157 58.100 -0.026 0.000 1.136 289 Y CB 1.009 39.460 38.460 -0.015 0.000 1.170 289 Y HN 0.225 nan 8.280 nan 0.000 0.470 290 I N 7.698 128.098 120.570 -0.283 0.000 2.382 290 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 290 I C -0.513 175.463 176.117 -0.234 0.000 1.007 290 I CA -0.795 60.437 61.300 -0.114 0.000 1.142 290 I CB 1.270 39.255 38.000 -0.026 0.000 1.289 290 I HN 0.521 nan 8.210 nan 0.000 0.453 291 R N 5.984 126.469 120.500 -0.026 0.000 2.404 291 R HA 0.577 4.917 4.340 -0.000 0.000 0.291 291 R C -0.698 175.603 176.300 0.001 0.000 1.025 291 R CA -0.827 55.253 56.100 -0.034 0.000 0.991 291 R CB 1.691 32.008 30.300 0.029 0.000 1.053 291 R HN 0.425 nan 8.270 nan 0.000 0.479 292 I N 4.926 125.475 120.570 -0.035 0.000 2.312 292 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 292 I C -0.066 176.053 176.117 0.004 0.000 1.008 292 I CA -0.322 60.969 61.300 -0.015 0.000 1.226 292 I CB 0.679 38.658 38.000 -0.036 0.000 1.371 292 I HN 0.429 nan 8.210 nan 0.000 0.468 293 L N 5.509 126.745 121.223 0.021 0.000 2.342 293 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 293 L C 0.008 176.945 176.870 0.111 0.000 1.008 293 L CA -0.807 54.063 54.840 0.050 0.000 0.818 293 L CB 2.013 44.062 42.059 -0.016 0.000 1.296 293 L HN 0.441 nan 8.230 nan 0.000 0.427 294 N N 3.188 121.967 118.700 0.132 0.000 2.469 294 N HA 0.324 5.064 4.740 -0.000 0.000 0.253 294 N C -2.599 172.972 175.510 0.100 0.000 0.970 294 N CA -2.030 51.089 53.050 0.115 0.000 0.940 294 N CB 1.516 40.060 38.487 0.095 0.000 1.128 294 N HN 0.216 nan 8.380 nan 0.000 0.503 295 P HA 0.142 nan 4.420 nan 0.000 0.268 295 P C 0.404 177.657 177.300 -0.078 0.000 1.541 295 P CA 0.008 63.002 63.100 -0.176 0.000 1.093 295 P CB 0.378 31.999 31.700 -0.131 0.000 1.551 296 M N 1.798 121.374 119.600 -0.040 0.000 2.384 296 M HA 0.170 4.650 4.480 -0.000 0.000 0.258 296 M C 1.079 177.451 176.300 0.119 0.000 1.130 296 M CA 1.407 56.744 55.300 0.062 0.000 1.187 296 M CB -0.111 32.541 32.600 0.087 0.000 1.307 296 M HN 0.190 nan 8.290 nan 0.000 0.468 297 M N 2.047 121.708 119.600 0.102 0.000 2.149 297 M HA 0.311 4.791 4.480 -0.000 0.000 0.342 297 M C -0.744 175.634 176.300 0.131 0.000 1.068 297 M CA -0.167 55.253 55.300 0.199 0.000 0.991 297 M CB 1.372 34.122 32.600 0.250 0.000 1.596 297 M HN 0.196 nan 8.290 nan 0.000 0.439 298 E N 1.524 121.715 120.200 -0.016 0.000 2.412 298 E HA 0.681 5.031 4.350 -0.000 0.000 0.279 298 E C -0.933 175.105 176.600 -0.936 0.000 0.984 298 E CA -1.251 54.763 56.400 -0.644 0.000 0.788 298 E CB 1.897 31.400 29.700 -0.328 0.000 1.277 298 E HN 0.725 nan 8.360 nan 0.000 0.455 299 G N 0.741 108.571 108.800 -1.617 0.000 2.716 299 G HA2 0.314 4.274 3.960 -0.000 0.000 0.333 299 G HA3 0.314 4.274 3.960 -0.000 0.000 0.333 299 G C 0.611 174.877 174.900 -1.056 0.000 1.168 299 G CA -0.112 44.308 45.100 -1.133 0.000 1.064 299 G HN 0.557 nan 8.290 nan 0.000 0.479 300 T N 0.046 114.227 114.554 -0.621 0.000 3.035 300 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 300 T C 1.962 176.361 174.700 -0.502 0.000 1.109 300 T CA 1.049 62.858 62.100 -0.485 0.000 1.119 300 T CB -0.491 68.183 68.868 -0.323 0.000 0.900 300 T HN 0.503 nan 8.240 nan 0.000 0.503 301 F N 1.340 121.209 119.950 -0.135 0.000 2.449 301 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 301 F C 2.279 178.002 175.800 -0.128 0.000 1.092 301 F CA -0.613 57.315 58.000 -0.120 0.000 1.446 301 F CB -1.472 37.504 39.000 -0.040 0.000 1.084 301 F HN 0.351 nan 8.300 nan 0.000 0.567 302 W N 2.480 123.474 121.300 -0.509 0.000 2.350 302 W HA -0.168 4.492 4.660 -0.000 0.000 0.289 302 W C 1.456 177.757 176.519 -0.364 0.000 1.215 302 W CA 1.328 58.381 57.345 -0.487 0.000 1.236 302 W CB -1.177 27.753 29.460 -0.884 0.000 1.130 302 W HN 0.100 nan 8.180 nan 0.000 0.541 303 R N 0.896 120.762 120.500 -1.058 0.000 2.148 303 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 303 R C 2.207 178.251 176.300 -0.427 0.000 1.088 303 R CA 1.695 57.204 56.100 -0.985 0.000 0.985 303 R CB -0.331 29.306 30.300 -1.103 0.000 0.880 303 R HN 0.303 nan 8.270 nan 0.000 0.451 304 E N -0.219 119.833 120.200 -0.247 0.000 2.047 304 E HA -0.228 4.121 4.350 -0.000 0.000 0.191 304 E C 1.477 178.061 176.600 -0.026 0.000 0.987 304 E CA 1.202 57.542 56.400 -0.100 0.000 0.799 304 E CB -0.168 29.525 29.700 -0.012 0.000 0.752 304 E HN 0.325 nan 8.360 nan 0.000 0.449 305 Y N 1.429 121.687 120.300 -0.069 0.000 2.128 305 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 305 Y C 2.220 178.096 175.900 -0.040 0.000 1.154 305 Y CA 1.433 59.520 58.100 -0.021 0.000 1.149 305 Y CB -0.279 38.200 38.460 0.030 0.000 0.976 305 Y HN 0.049 nan 8.280 nan 0.000 0.505 306 L N 1.091 122.323 121.223 0.014 0.000 2.013 306 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 306 L C 1.431 178.195 176.870 -0.177 0.000 1.073 306 L CA 2.219 57.016 54.840 -0.072 0.000 0.753 306 L CB -0.824 41.185 42.059 -0.082 0.000 0.890 306 L HN 0.253 nan 8.230 nan 0.000 0.432 307 N N -0.183 118.405 118.700 -0.186 0.000 2.322 307 N HA 0.037 4.777 4.740 -0.000 0.000 0.194 307 N C 0.193 175.613 175.510 -0.151 0.000 1.126 307 N CA 0.049 52.998 53.050 -0.169 0.000 0.845 307 N CB 0.017 38.399 38.487 -0.175 0.000 0.976 307 N HN 0.584 nan 8.380 nan 0.000 0.475 308 E N 0.000 120.093 120.200 -0.178 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.305 56.400 -0.158 0.000 0.976 308 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440