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 2e7t_1_D DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.054 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 1.368 115.955 114.554 0.054 0.000 3.424 2 T HA 0.313 4.663 4.350 0.000 0.000 0.293 2 T C -0.885 173.849 174.700 0.057 0.000 0.788 2 T CA -0.263 61.867 62.100 0.050 0.000 1.337 2 T CB -0.374 68.510 68.868 0.027 0.000 0.948 2 T HN 0.736 nan 8.240 nan 0.000 0.534 3 I N 3.176 123.802 120.570 0.093 0.000 2.581 3 I HA 0.684 4.855 4.170 0.000 0.000 0.288 3 I C -0.095 176.079 176.117 0.094 0.000 1.047 3 I CA 0.419 61.794 61.300 0.125 0.000 1.374 3 I CB 0.660 38.777 38.000 0.194 0.000 1.423 3 I HN 0.651 nan 8.210 nan 0.000 0.549 4 S N 6.841 122.585 115.700 0.074 0.000 2.560 4 S HA 0.555 5.025 4.470 0.000 0.000 0.283 4 S C -0.992 173.583 174.600 -0.043 0.000 1.141 4 S CA -0.845 57.314 58.200 -0.070 0.000 0.902 4 S CB 0.945 64.078 63.200 -0.112 0.000 1.104 4 S HN 0.690 nan 8.310 nan 0.000 0.454 5 F N 0.686 120.511 119.950 -0.208 0.000 2.675 5 F HA 0.938 5.465 4.527 0.000 0.000 0.324 5 F C -0.739 174.834 175.800 -0.379 0.000 1.106 5 F CA -0.908 56.890 58.000 -0.338 0.000 0.970 5 F CB 1.053 39.742 39.000 -0.519 0.000 1.385 5 F HN 0.795 nan 8.300 nan 0.000 0.489 6 N N -0.607 117.966 118.700 -0.212 0.000 2.484 6 N HA 0.646 5.386 4.740 0.000 0.000 0.269 6 N C -2.356 172.889 175.510 -0.443 0.000 1.237 6 N CA -0.677 52.233 53.050 -0.233 0.000 0.838 6 N CB 1.859 40.260 38.487 -0.144 0.000 1.593 6 N HN 0.619 nan 8.380 nan 0.000 0.485 7 F N 1.616 121.580 119.950 0.024 0.000 2.949 7 F HA 0.369 4.896 4.527 0.000 0.000 0.376 7 F C 0.772 176.464 175.800 -0.180 0.000 1.205 7 F CA -0.690 57.239 58.000 -0.118 0.000 1.155 7 F CB 1.061 39.934 39.000 -0.211 0.000 1.495 7 F HN 0.523 nan 8.300 nan 0.000 0.551 8 N N 0.985 119.687 118.700 0.003 0.000 2.223 8 N HA -0.130 4.610 4.740 0.000 0.000 0.185 8 N C 0.519 175.990 175.510 -0.065 0.000 1.016 8 N CA 0.935 53.981 53.050 -0.008 0.000 0.863 8 N CB 0.137 38.621 38.487 -0.006 0.000 0.983 8 N HN 0.586 nan 8.380 nan 0.000 0.429 9 Q N -0.425 119.276 119.800 -0.165 0.000 2.687 9 Q HA 0.206 4.546 4.340 0.000 0.000 0.295 9 Q C -1.829 173.930 176.000 -0.403 0.000 0.920 9 Q CA -0.652 55.009 55.803 -0.237 0.000 0.766 9 Q CB 0.514 29.237 28.738 -0.026 0.000 1.467 9 Q HN -0.004 nan 8.270 nan 0.000 0.415 10 F N 0.001 120.029 119.950 0.130 0.000 2.450 10 F HA 0.689 5.216 4.527 0.000 0.000 0.332 10 F C 0.814 176.665 175.800 0.085 0.000 1.093 10 F CA 0.289 58.348 58.000 0.098 0.000 1.003 10 F CB 1.386 40.392 39.000 0.009 0.000 1.151 10 F HN 0.816 nan 8.300 nan 0.000 0.474 11 H N -0.090 119.127 119.070 0.244 0.000 2.538 11 H HA 0.772 5.329 4.556 0.000 0.000 0.353 11 H C -0.139 175.272 175.328 0.138 0.000 1.109 11 H CA -0.836 55.307 56.048 0.159 0.000 1.192 11 H CB 0.642 30.478 29.762 0.124 0.000 1.555 11 H HN 0.918 nan 8.280 nan 0.000 0.518 12 Q N 0.328 120.188 119.800 0.100 0.000 2.286 12 Q HA 0.477 4.817 4.340 0.000 0.000 0.290 12 Q C 1.022 177.062 176.000 0.067 0.000 1.049 12 Q CA 0.859 56.705 55.803 0.072 0.000 0.923 12 Q CB -1.801 26.968 28.738 0.053 0.000 1.183 12 Q HN 2.727 nan 8.270 nan 0.000 0.383 13 N N 0.811 119.547 118.700 0.059 0.000 2.932 13 N HA -0.022 4.718 4.740 0.000 0.000 0.247 13 N C -0.247 175.305 175.510 0.070 0.000 1.101 13 N CA 0.882 53.963 53.050 0.051 0.000 0.672 13 N CB -1.810 36.702 38.487 0.042 0.000 0.985 13 N HN 1.246 nan 8.380 nan 0.000 0.561 14 E N -0.158 120.096 120.200 0.090 0.000 2.109 14 E HA 0.623 4.974 4.350 0.000 0.000 0.278 14 E C 1.177 177.830 176.600 0.089 0.000 0.954 14 E CA 0.618 57.096 56.400 0.130 0.000 0.779 14 E CB 0.897 30.718 29.700 0.201 0.000 1.093 14 E HN 0.754 nan 8.360 nan 0.000 0.401 15 E N 4.178 124.418 120.200 0.067 0.000 2.418 15 E HA -0.125 4.225 4.350 0.000 0.000 0.197 15 E C 1.095 177.686 176.600 -0.015 0.000 1.026 15 E CA 0.842 57.252 56.400 0.017 0.000 0.862 15 E CB -0.385 29.316 29.700 0.002 0.000 0.799 15 E HN 0.513 nan 8.360 nan 0.000 0.518 16 Q N -0.923 118.903 119.800 0.043 0.000 2.425 16 Q HA 0.283 4.623 4.340 0.000 0.000 0.204 16 Q C 0.383 176.360 176.000 -0.039 0.000 0.933 16 Q CA 0.201 55.984 55.803 -0.033 0.000 0.939 16 Q CB 0.363 29.198 28.738 0.162 0.000 1.044 16 Q HN 0.479 nan 8.270 nan 0.000 0.513 17 L N 0.507 121.757 121.223 0.045 0.000 2.330 17 L HA 0.443 4.783 4.340 0.000 0.000 0.271 17 L C 0.229 177.093 176.870 -0.010 0.000 1.013 17 L CA -0.776 54.086 54.840 0.037 0.000 0.816 17 L CB 1.429 43.518 42.059 0.050 0.000 1.287 17 L HN -0.332 nan 8.230 nan 0.000 0.435 18 K N 3.057 123.452 120.400 -0.010 0.000 2.521 18 K HA 0.415 4.735 4.320 0.000 0.000 0.248 18 K C -1.327 175.269 176.600 -0.007 0.000 0.978 18 K CA -0.733 55.541 56.287 -0.023 0.000 0.947 18 K CB 1.099 33.574 32.500 -0.041 0.000 1.165 18 K HN 0.279 nan 8.250 nan 0.000 0.445 19 L N 3.021 124.237 121.223 -0.013 0.000 2.334 19 L HA 0.403 4.743 4.340 0.000 0.000 0.277 19 L C 0.375 177.237 176.870 -0.013 0.000 1.075 19 L CA 0.042 54.873 54.840 -0.016 0.000 0.804 19 L CB 1.278 43.321 42.059 -0.026 0.000 1.174 19 L HN 0.467 nan 8.230 nan 0.000 0.438 20 Q N 3.117 122.911 119.800 -0.010 0.000 2.394 20 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 20 Q C -0.330 175.660 176.000 -0.016 0.000 1.089 20 Q CA -0.976 54.820 55.803 -0.011 0.000 0.812 20 Q CB 2.602 31.338 28.738 -0.003 0.000 1.353 20 Q HN 0.421 nan 8.270 nan 0.000 0.438 21 R N 0.605 121.095 120.500 -0.017 0.000 3.835 21 R HA -0.224 4.116 4.340 0.000 0.000 0.455 21 R C 0.316 176.607 176.300 -0.016 0.000 0.241 21 R CA 1.669 57.758 56.100 -0.019 0.000 1.439 21 R CB -1.522 28.763 30.300 -0.024 0.000 0.987 21 R HN 0.843 nan 8.270 nan 0.000 0.570 22 D N 1.563 121.954 120.400 -0.014 0.000 2.371 22 D HA 0.162 4.802 4.640 0.000 0.000 0.221 22 D C 0.416 176.710 176.300 -0.011 0.000 0.986 22 D CA 1.081 55.077 54.000 -0.007 0.000 0.899 22 D CB -0.227 40.575 40.800 0.003 0.000 0.902 22 D HN 0.570 nan 8.370 nan 0.000 0.530 23 A N 1.081 123.887 122.820 -0.022 0.000 2.520 23 A HA 0.319 4.640 4.320 0.000 0.000 0.245 23 A C 0.492 178.052 177.584 -0.039 0.000 1.072 23 A CA 0.294 52.307 52.037 -0.039 0.000 0.761 23 A CB 0.217 19.188 19.000 -0.050 0.000 1.004 23 A HN 0.061 nan 8.150 nan 0.000 0.499 24 R N 1.539 122.010 120.500 -0.047 0.000 2.680 24 R HA 0.459 4.799 4.340 0.000 0.000 0.269 24 R C -1.529 174.742 176.300 -0.048 0.000 1.026 24 R CA -0.777 55.301 56.100 -0.036 0.000 0.889 24 R CB 1.706 31.998 30.300 -0.013 0.000 1.241 24 R HN 0.652 nan 8.270 nan 0.000 0.463 25 I N 2.101 122.655 120.570 -0.026 0.000 2.315 25 I HA 0.120 4.290 4.170 0.000 0.000 0.291 25 I C 1.025 177.155 176.117 0.023 0.000 1.006 25 I CA -0.308 60.989 61.300 -0.005 0.000 1.265 25 I CB 1.584 39.604 38.000 0.034 0.000 1.387 25 I HN 0.687 nan 8.210 nan 0.000 0.475 26 S N 3.703 119.420 115.700 0.028 0.000 2.596 26 S HA 0.066 4.536 4.470 0.000 0.000 0.260 26 S C 1.327 175.955 174.600 0.048 0.000 1.336 26 S CA -0.082 58.139 58.200 0.034 0.000 0.993 26 S CB 1.164 64.385 63.200 0.034 0.000 0.923 26 S HN 0.729 nan 8.310 nan 0.000 0.567 27 S N 0.968 116.693 115.700 0.041 0.000 2.402 27 S HA -0.157 4.313 4.470 0.000 0.000 0.229 27 S C 1.362 175.991 174.600 0.050 0.000 1.021 27 S CA 0.793 59.019 58.200 0.042 0.000 0.974 27 S CB -0.932 62.288 63.200 0.033 0.000 0.800 27 S HN 0.927 nan 8.310 nan 0.000 0.484 28 N N 1.163 119.893 118.700 0.051 0.000 2.362 28 N HA 0.165 4.905 4.740 0.000 0.000 0.211 28 N C 0.653 176.209 175.510 0.076 0.000 1.170 28 N CA 0.850 53.933 53.050 0.055 0.000 0.828 28 N CB -0.359 38.156 38.487 0.046 0.000 1.034 28 N HN 0.644 nan 8.380 nan 0.000 0.475 29 S N -1.638 114.120 115.700 0.096 0.000 3.171 29 S HA -0.166 4.304 4.470 0.000 0.000 0.279 29 S C 0.138 174.874 174.600 0.226 0.000 1.294 29 S CA 0.873 59.161 58.200 0.147 0.000 1.077 29 S CB -2.527 60.743 63.200 0.117 0.000 1.298 29 S HN 1.025 nan 8.310 nan 0.000 0.666 30 V N -0.542 119.471 119.914 0.166 0.000 2.612 30 V HA 0.906 5.026 4.120 0.000 0.000 0.301 30 V C 0.234 176.355 176.094 0.044 0.000 1.046 30 V CA -0.943 61.460 62.300 0.171 0.000 0.946 30 V CB 1.714 33.594 31.823 0.097 0.000 1.003 30 V HN 1.220 nan 8.190 nan 0.000 0.459 31 L N 4.866 126.005 121.223 -0.141 0.000 2.295 31 L HA 0.508 4.848 4.340 0.000 0.000 0.288 31 L C 0.196 176.921 176.870 -0.242 0.000 1.079 31 L CA 0.291 54.895 54.840 -0.394 0.000 0.830 31 L CB 0.078 41.529 42.059 -1.013 0.000 1.200 31 L HN 0.849 nan 8.230 nan 0.000 0.438 32 E N 5.889 126.007 120.200 -0.136 0.000 2.014 32 E HA 0.145 4.495 4.350 0.000 0.000 0.275 32 E C 0.774 177.331 176.600 -0.071 0.000 0.997 32 E CA -0.218 56.138 56.400 -0.073 0.000 0.804 32 E CB 1.038 30.722 29.700 -0.027 0.000 1.090 32 E HN 0.708 nan 8.360 nan 0.000 0.401 33 L N 1.766 122.947 121.223 -0.071 0.000 2.046 33 L HA -0.087 4.253 4.340 0.000 0.000 0.208 33 L C 1.505 178.372 176.870 -0.005 0.000 1.077 33 L CA 1.116 55.920 54.840 -0.060 0.000 0.747 33 L CB -0.563 41.450 42.059 -0.075 0.000 0.896 33 L HN 0.495 nan 8.230 nan 0.000 0.432 34 T N -2.787 111.806 114.554 0.064 0.000 2.918 34 T HA 0.289 4.639 4.350 0.000 0.000 0.286 34 T C -0.255 174.491 174.700 0.077 0.000 1.026 34 T CA -0.937 61.219 62.100 0.095 0.000 1.031 34 T CB 2.191 71.191 68.868 0.220 0.000 1.046 34 T HN -0.056 nan 8.240 nan 0.000 0.479 35 K N 1.160 121.602 120.400 0.070 0.000 2.489 35 K HA 0.333 4.653 4.320 0.000 0.000 0.278 35 K C -1.202 175.438 176.600 0.067 0.000 1.000 35 K CA -0.159 56.165 56.287 0.061 0.000 1.012 35 K CB 0.100 32.639 32.500 0.065 0.000 0.903 35 K HN 0.500 nan 8.250 nan 0.000 0.485 36 V N 5.667 125.610 119.914 0.048 0.000 2.488 36 V HA 0.170 4.290 4.120 0.000 0.000 0.293 36 V C -0.780 175.337 176.094 0.038 0.000 1.027 36 V CA -0.991 61.333 62.300 0.040 0.000 0.862 36 V CB 1.569 33.404 31.823 0.021 0.000 1.008 36 V HN 0.599 nan 8.190 nan 0.000 0.428 37 V N 1.692 121.633 119.914 0.046 0.000 2.370 37 V HA 0.582 4.702 4.120 0.000 0.000 0.283 37 V C 0.363 176.478 176.094 0.034 0.000 1.023 37 V CA -0.469 61.855 62.300 0.040 0.000 0.857 37 V CB 0.731 32.583 31.823 0.048 0.000 0.985 37 V HN 0.969 nan 8.190 nan 0.000 0.443 38 N N 3.679 122.395 118.700 0.026 0.000 2.725 38 N HA -0.193 4.548 4.740 0.000 0.000 0.251 38 N C 1.083 176.603 175.510 0.017 0.000 1.031 38 N CA 0.512 53.575 53.050 0.021 0.000 0.720 38 N CB -1.122 37.379 38.487 0.023 0.000 0.930 38 N HN 1.883 nan 8.380 nan 0.000 0.543 39 G N -1.808 106.999 108.800 0.011 0.000 2.166 39 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 39 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 39 G C 0.016 174.908 174.900 -0.014 0.000 0.986 39 G CA 0.466 45.565 45.100 -0.002 0.000 0.683 39 G HN 0.441 nan 8.290 nan 0.000 0.527 40 V N 2.503 122.423 119.914 0.009 0.000 2.444 40 V HA 0.525 4.646 4.120 0.000 0.000 0.294 40 V C -1.769 174.353 176.094 0.046 0.000 1.022 40 V CA -1.641 60.670 62.300 0.019 0.000 0.850 40 V CB 2.360 34.233 31.823 0.082 0.000 0.992 40 V HN 0.176 nan 8.190 nan 0.000 0.426 41 P HA 0.242 nan 4.420 nan 0.000 0.275 41 P C -0.321 177.073 177.300 0.157 0.000 1.227 41 P CA 0.095 63.236 63.100 0.067 0.000 0.781 41 P CB 1.109 32.815 31.700 0.011 0.000 0.906 42 T N 0.045 114.700 114.554 0.169 0.000 2.950 42 T HA 0.594 4.944 4.350 0.000 0.000 0.288 42 T C 0.127 175.021 174.700 0.323 0.000 1.035 42 T CA -0.736 61.505 62.100 0.234 0.000 1.028 42 T CB 0.946 69.951 68.868 0.228 0.000 1.109 42 T HN 0.523 nan 8.240 nan 0.000 0.514 43 W N 1.099 122.430 121.300 0.053 0.000 2.116 43 W HA 0.493 5.153 4.660 0.000 0.000 0.374 43 W C 0.310 176.842 176.519 0.021 0.000 1.445 43 W CA -1.440 55.926 57.345 0.035 0.000 1.582 43 W CB -1.343 28.123 29.460 0.010 0.000 1.263 43 W HN 0.879 nan 8.180 nan 0.000 0.683 44 N N -0.113 118.457 118.700 -0.216 0.000 2.721 44 N HA -0.242 4.498 4.740 0.000 0.000 0.249 44 N C -1.177 174.250 175.510 -0.139 0.000 1.072 44 N CA 1.248 54.072 53.050 -0.378 0.000 0.710 44 N CB -1.290 36.758 38.487 -0.732 0.000 0.993 44 N HN 0.666 nan 8.380 nan 0.000 0.547 45 S N -0.765 114.917 115.700 -0.030 0.000 2.503 45 S HA 0.819 5.289 4.470 0.000 0.000 0.301 45 S C -0.669 173.928 174.600 -0.006 0.000 1.087 45 S CA 0.062 58.265 58.200 0.005 0.000 1.042 45 S CB 1.396 64.636 63.200 0.066 0.000 1.043 45 S HN 0.244 nan 8.310 nan 0.000 0.489 46 T N 2.485 117.028 114.554 -0.018 0.000 2.993 46 T HA 0.726 5.076 4.350 0.000 0.000 0.312 46 T C -0.432 174.250 174.700 -0.030 0.000 1.115 46 T CA -0.700 61.381 62.100 -0.031 0.000 1.027 46 T CB 1.578 70.421 68.868 -0.042 0.000 1.116 46 T HN 0.910 nan 8.240 nan 0.000 0.464 47 G N 1.790 110.567 108.800 -0.039 0.000 2.720 47 G HA2 0.742 4.702 3.960 0.000 0.000 0.295 47 G HA3 0.742 4.702 3.960 0.000 0.000 0.295 47 G C -1.708 173.170 174.900 -0.037 0.000 1.437 47 G CA -0.900 44.179 45.100 -0.034 0.000 0.886 47 G HN 0.646 nan 8.290 nan 0.000 0.509 48 R N -0.671 119.820 120.500 -0.016 0.000 2.836 48 R HA 0.850 5.190 4.340 0.000 0.000 0.269 48 R C -0.978 175.344 176.300 0.037 0.000 1.010 48 R CA -0.886 55.231 56.100 0.029 0.000 0.930 48 R CB 2.640 32.974 30.300 0.057 0.000 1.218 48 R HN 0.891 nan 8.270 nan 0.000 0.473 49 A N 2.102 124.975 122.820 0.088 0.000 2.442 49 A HA 0.538 4.858 4.320 0.000 0.000 0.284 49 A C -1.495 176.157 177.584 0.112 0.000 1.058 49 A CA -0.643 51.431 52.037 0.062 0.000 0.738 49 A CB 0.982 19.978 19.000 -0.007 0.000 1.242 49 A HN 0.301 nan 8.150 nan 0.000 0.421 50 L N 1.556 122.832 121.223 0.088 0.000 2.333 50 L HA 0.446 4.786 4.340 0.000 0.000 0.269 50 L C -0.208 176.757 176.870 0.160 0.000 1.010 50 L CA -0.686 54.197 54.840 0.073 0.000 0.818 50 L CB 1.103 43.150 42.059 -0.020 0.000 1.306 50 L HN 0.783 nan 8.230 nan 0.000 0.430 51 Y N 1.130 121.465 120.300 0.059 0.000 2.442 51 Y HA 0.234 4.784 4.550 0.000 0.000 0.330 51 Y C 1.277 177.107 175.900 -0.116 0.000 1.129 51 Y CA 0.117 58.166 58.100 -0.086 0.000 1.365 51 Y CB 1.323 39.597 38.460 -0.310 0.000 1.233 51 Y HN 0.771 nan 8.280 nan 0.000 0.529 52 A N 4.775 127.255 122.820 -0.567 0.000 1.948 52 A HA -0.069 4.252 4.320 0.000 0.000 0.220 52 A C 1.421 178.747 177.584 -0.430 0.000 1.177 52 A CA 1.947 53.721 52.037 -0.438 0.000 0.636 52 A CB -1.051 17.713 19.000 -0.393 0.000 0.815 52 A HN 0.763 nan 8.150 nan 0.000 0.449 53 K N 1.078 121.074 120.400 -0.675 0.000 2.110 53 K HA 0.601 4.921 4.320 0.000 0.000 0.263 53 K C -2.820 173.740 176.600 -0.068 0.000 0.975 53 K CA -2.029 54.078 56.287 -0.300 0.000 0.895 53 K CB 0.144 32.504 32.500 -0.234 0.000 1.060 53 K HN 0.356 nan 8.250 nan 0.000 0.448 54 P HA 0.417 nan 4.420 nan 0.000 0.281 54 P C -0.740 176.579 177.300 0.033 0.000 1.249 54 P CA -0.449 62.641 63.100 -0.018 0.000 0.810 54 P CB 1.519 33.190 31.700 -0.048 0.000 1.008 55 V N 2.027 121.954 119.914 0.020 0.000 2.715 55 V HA 0.351 4.471 4.120 0.000 0.000 0.310 55 V C -0.569 175.542 176.094 0.028 0.000 1.054 55 V CA -0.846 61.487 62.300 0.054 0.000 0.928 55 V CB 1.712 33.572 31.823 0.063 0.000 1.007 55 V HN 0.557 nan 8.190 nan 0.000 0.437 56 Q N 3.034 122.862 119.800 0.047 0.000 2.331 56 Q HA 0.396 4.736 4.340 0.000 0.000 0.257 56 Q C 0.494 176.545 176.000 0.085 0.000 0.957 56 Q CA -0.159 55.653 55.803 0.014 0.000 0.923 56 Q CB 1.791 30.523 28.738 -0.011 0.000 1.212 56 Q HN 0.983 nan 8.270 nan 0.000 0.443 57 V N 2.777 122.758 119.914 0.111 0.000 3.174 57 V HA 0.274 4.394 4.120 0.000 0.000 0.254 57 V C 0.157 176.482 176.094 0.385 0.000 1.120 57 V CA 0.056 62.509 62.300 0.254 0.000 1.114 57 V CB -0.480 31.514 31.823 0.284 0.000 0.756 57 V HN 0.694 nan 8.190 nan 0.000 0.467 58 W N -0.900 120.452 121.300 0.087 0.000 3.248 58 W HA 0.645 5.305 4.660 0.000 0.000 0.311 58 W C -2.377 174.180 176.519 0.063 0.000 1.258 58 W CA -0.997 56.398 57.345 0.083 0.000 1.191 58 W CB 1.264 30.775 29.460 0.084 0.000 1.389 58 W HN -0.017 nan 8.180 nan 0.000 0.561 59 D N 1.462 122.012 120.400 0.251 0.000 2.425 59 D HA 0.250 4.890 4.640 0.000 0.000 0.240 59 D C 1.228 177.648 176.300 0.200 0.000 1.080 59 D CA -0.218 53.822 54.000 0.067 0.000 0.836 59 D CB 2.055 42.903 40.800 0.079 0.000 1.125 59 D HN 0.363 nan 8.370 nan 0.000 0.525 60 S N 1.757 117.475 115.700 0.030 0.000 2.447 60 S HA -0.130 4.340 4.470 0.000 0.000 0.233 60 S C 1.588 176.277 174.600 0.149 0.000 1.006 60 S CA 0.947 59.271 58.200 0.206 0.000 0.957 60 S CB -0.139 63.090 63.200 0.049 0.000 0.773 60 S HN 0.469 nan 8.310 nan 0.000 0.507 61 T N 2.741 117.343 114.554 0.081 0.000 2.698 61 T HA -0.067 4.283 4.350 0.000 0.000 0.260 61 T C 2.287 177.036 174.700 0.081 0.000 1.044 61 T CA 2.031 64.170 62.100 0.065 0.000 1.149 61 T CB -0.872 68.018 68.868 0.038 0.000 0.864 61 T HN 0.834 nan 8.240 nan 0.000 0.419 62 T N -1.401 113.208 114.554 0.091 0.000 3.054 62 T HA 0.365 4.715 4.350 0.000 0.000 0.259 62 T C 1.887 176.655 174.700 0.113 0.000 1.092 62 T CA 1.010 63.164 62.100 0.089 0.000 1.121 62 T CB -0.139 68.777 68.868 0.081 0.000 0.912 62 T HN 0.575 nan 8.240 nan 0.000 0.489 63 G N 1.591 110.492 108.800 0.169 0.000 2.179 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 63 G C -0.062 174.947 174.900 0.182 0.000 0.977 63 G CA 0.028 45.240 45.100 0.186 0.000 0.641 63 G HN 0.699 nan 8.290 nan 0.000 0.533 64 N N -0.369 118.439 118.700 0.180 0.000 2.508 64 N HA 0.438 5.179 4.740 0.000 0.000 0.264 64 N C -0.108 175.548 175.510 0.243 0.000 1.216 64 N CA 0.020 53.171 53.050 0.168 0.000 0.943 64 N CB 1.438 40.006 38.487 0.135 0.000 1.113 64 N HN 0.110 nan 8.380 nan 0.000 0.447 65 V N 0.911 120.955 119.914 0.216 0.000 2.715 65 V HA 0.602 4.722 4.120 0.000 0.000 0.310 65 V C 0.141 176.397 176.094 0.271 0.000 1.054 65 V CA -0.865 61.605 62.300 0.282 0.000 0.928 65 V CB 1.642 33.608 31.823 0.239 0.000 1.007 65 V HN 0.777 nan 8.190 nan 0.000 0.437 66 A N 2.527 125.543 122.820 0.326 0.000 2.286 66 A HA 0.760 5.080 4.320 0.000 0.000 0.286 66 A C 0.185 178.007 177.584 0.396 0.000 1.097 66 A CA -0.226 51.998 52.037 0.312 0.000 0.821 66 A CB 0.680 19.866 19.000 0.310 0.000 1.076 66 A HN 0.741 nan 8.150 nan 0.000 0.490 67 S N -0.392 115.485 115.700 0.296 0.000 2.537 67 S HA 0.817 5.287 4.470 0.000 0.000 0.301 67 S C -0.876 173.884 174.600 0.266 0.000 1.092 67 S CA -0.291 58.048 58.200 0.231 0.000 1.048 67 S CB 0.881 64.119 63.200 0.064 0.000 1.053 67 S HN 0.862 nan 8.310 nan 0.000 0.501 68 F N -0.106 119.913 119.950 0.114 0.000 2.685 68 F HA 0.815 5.343 4.527 0.000 0.000 0.315 68 F C -0.963 174.760 175.800 -0.130 0.000 1.126 68 F CA -0.946 56.998 58.000 -0.093 0.000 0.950 68 F CB 1.336 40.259 39.000 -0.129 0.000 1.360 68 F HN 0.519 nan 8.300 nan 0.000 0.469 69 E N 0.703 120.882 120.200 -0.036 0.000 2.304 69 E HA 0.497 4.847 4.350 0.000 0.000 0.277 69 E C -1.960 174.579 176.600 -0.102 0.000 0.898 69 E CA -0.614 55.736 56.400 -0.084 0.000 0.764 69 E CB 2.433 32.050 29.700 -0.137 0.000 1.216 69 E HN 0.922 nan 8.360 nan 0.000 0.419 70 T N 3.201 117.783 114.554 0.046 0.000 2.912 70 T HA 0.599 4.949 4.350 0.000 0.000 0.299 70 T C -1.393 173.398 174.700 0.151 0.000 1.052 70 T CA -0.559 61.633 62.100 0.154 0.000 0.996 70 T CB 0.916 70.028 68.868 0.406 0.000 1.070 70 T HN 0.455 nan 8.240 nan 0.000 0.465 71 R N 2.681 123.327 120.500 0.244 0.000 2.686 71 R HA 0.797 5.137 4.340 0.000 0.000 0.283 71 R C -1.255 175.294 176.300 0.416 0.000 0.978 71 R CA -0.763 55.418 56.100 0.136 0.000 0.897 71 R CB 1.722 32.043 30.300 0.034 0.000 1.192 71 R HN 0.642 nan 8.270 nan 0.000 0.457 72 F N -2.047 118.036 119.950 0.221 0.000 2.713 72 F HA 0.675 5.202 4.527 0.000 0.000 0.311 72 F C -1.169 174.688 175.800 0.096 0.000 1.141 72 F CA -1.005 57.161 58.000 0.276 0.000 0.939 72 F CB 1.762 40.997 39.000 0.391 0.000 1.325 72 F HN 0.217 nan 8.300 nan 0.000 0.453 73 S N 1.399 117.288 115.700 0.315 0.000 2.500 73 S HA 0.824 5.294 4.470 0.000 0.000 0.301 73 S C -1.305 173.418 174.600 0.206 0.000 1.092 73 S CA -0.596 57.642 58.200 0.064 0.000 1.030 73 S CB 1.533 64.743 63.200 0.016 0.000 1.031 73 S HN 0.740 nan 8.310 nan 0.000 0.483 74 F N -0.235 119.736 119.950 0.035 0.000 2.650 74 F HA 0.912 5.439 4.527 0.000 0.000 0.320 74 F C -0.518 175.283 175.800 0.001 0.000 1.091 74 F CA -1.134 56.871 58.000 0.008 0.000 0.962 74 F CB 1.309 40.304 39.000 -0.007 0.000 1.363 74 F HN 0.441 nan 8.300 nan 0.000 0.482 75 S N 1.138 117.106 115.700 0.448 0.000 2.572 75 S HA 0.763 5.233 4.470 0.000 0.000 0.274 75 S C -1.575 173.210 174.600 0.308 0.000 1.150 75 S CA -0.563 57.823 58.200 0.310 0.000 0.944 75 S CB 0.865 64.145 63.200 0.134 0.000 1.071 75 S HN 0.669 nan 8.310 nan 0.000 0.479 76 I N 4.208 124.957 120.570 0.299 0.000 2.410 76 I HA 0.482 4.652 4.170 0.000 0.000 0.286 76 I C 0.044 176.201 176.117 0.067 0.000 1.009 76 I CA -0.578 60.801 61.300 0.131 0.000 1.111 76 I CB 1.689 39.801 38.000 0.186 0.000 1.262 76 I HN 0.438 nan 8.210 nan 0.000 0.443 77 R N 5.462 125.947 120.500 -0.024 0.000 2.338 77 R HA 0.426 4.766 4.340 0.000 0.000 0.317 77 R C -0.799 175.445 176.300 -0.092 0.000 0.968 77 R CA -0.516 55.557 56.100 -0.044 0.000 0.849 77 R CB 1.184 31.448 30.300 -0.059 0.000 1.128 77 R HN 0.572 nan 8.270 nan 0.000 0.448 78 Q N 5.145 124.899 119.800 -0.076 0.000 2.560 78 Q HA 0.206 4.547 4.340 0.000 0.000 0.238 78 Q C -1.883 174.018 176.000 -0.165 0.000 1.079 78 Q CA -1.832 53.916 55.803 -0.091 0.000 0.866 78 Q CB 1.865 30.593 28.738 -0.017 0.000 1.153 78 Q HN 0.489 nan 8.270 nan 0.000 0.530 79 P HA -0.141 nan 4.420 nan 0.000 0.216 79 P C -0.511 176.475 177.300 -0.524 0.000 1.150 79 P CA 1.154 63.906 63.100 -0.579 0.000 0.837 79 P CB 0.308 31.380 31.700 -1.046 0.000 0.786 80 F N -0.257 119.679 119.950 -0.023 0.000 2.311 80 F HA 0.318 4.845 4.527 0.000 0.000 0.371 80 F C -1.274 174.510 175.800 -0.026 0.000 1.083 80 F CA -2.941 55.039 58.000 -0.034 0.000 1.113 80 F CB 0.379 39.347 39.000 -0.054 0.000 1.349 80 F HN -0.051 nan 8.300 nan 0.000 0.470 81 P HA -0.117 nan 4.420 nan 0.000 0.220 81 P C 0.454 177.795 177.300 0.067 0.000 1.148 81 P CA 1.042 64.184 63.100 0.070 0.000 0.803 81 P CB 0.240 31.966 31.700 0.043 0.000 0.782 82 R N 0.059 120.597 120.500 0.063 0.000 2.803 82 R HA 0.525 4.865 4.340 0.000 0.000 0.276 82 R C -2.422 173.846 176.300 -0.054 0.000 0.978 82 R CA -1.573 54.536 56.100 0.014 0.000 0.939 82 R CB -0.590 29.715 30.300 0.008 0.000 1.179 82 R HN -0.059 nan 8.270 nan 0.000 0.472 83 P HA 0.045 nan 4.420 nan 0.000 0.221 83 P C -0.457 176.848 177.300 0.010 0.000 1.155 83 P CA 1.081 64.124 63.100 -0.095 0.000 0.812 83 P CB 0.158 31.770 31.700 -0.146 0.000 0.801 84 H N -4.674 114.470 119.070 0.124 0.000 3.159 84 H HA 0.311 4.867 4.556 0.000 0.000 0.313 84 H C -3.485 171.976 175.328 0.222 0.000 1.071 84 H CA -2.145 54.005 56.048 0.171 0.000 1.451 84 H CB 0.095 29.999 29.762 0.238 0.000 2.075 84 H HN -0.205 nan 8.280 nan 0.000 0.443 85 P HA 0.518 nan 4.420 nan 0.000 0.274 85 P C -0.708 176.799 177.300 0.345 0.000 1.237 85 P CA 0.063 63.307 63.100 0.240 0.000 0.793 85 P CB 1.057 32.853 31.700 0.160 0.000 0.977 86 A N 0.987 123.975 122.820 0.280 0.000 2.608 86 A HA 0.443 4.763 4.320 0.000 0.000 0.292 86 A C -0.339 177.414 177.584 0.281 0.000 1.066 86 A CA -0.362 51.835 52.037 0.267 0.000 0.676 86 A CB 0.851 19.877 19.000 0.042 0.000 1.277 86 A HN 0.435 nan 8.150 nan 0.000 0.413 87 D N -0.398 120.179 120.400 0.294 0.000 2.470 87 D HA 0.419 5.059 4.640 0.000 0.000 0.238 87 D C 0.822 177.386 176.300 0.440 0.000 1.054 87 D CA 1.696 55.858 54.000 0.269 0.000 0.896 87 D CB 1.430 42.287 40.800 0.094 0.000 1.118 87 D HN 1.389 nan 8.370 nan 0.000 0.497 88 G N 0.618 109.658 108.800 0.400 0.000 2.359 88 G HA2 0.289 4.249 3.960 0.000 0.000 0.303 88 G HA3 0.289 4.249 3.960 0.000 0.000 0.303 88 G C -1.920 172.915 174.900 -0.109 0.000 1.293 88 G CA -0.475 44.791 45.100 0.276 0.000 0.964 88 G HN 0.170 nan 8.290 nan 0.000 0.531 89 L N -1.787 119.328 121.223 -0.180 0.000 2.327 89 L HA 1.016 5.356 4.340 0.000 0.000 0.258 89 L C 0.070 176.796 176.870 -0.240 0.000 1.024 89 L CA -1.183 53.501 54.840 -0.261 0.000 0.825 89 L CB 1.856 43.803 42.059 -0.187 0.000 1.386 89 L HN 1.960 nan 8.230 nan 0.000 0.417 90 V N -1.267 118.555 119.914 -0.155 0.000 3.114 90 V HA 0.706 4.826 4.120 0.000 0.000 0.308 90 V C -1.326 174.876 176.094 0.180 0.000 1.168 90 V CA -0.622 61.664 62.300 -0.022 0.000 1.015 90 V CB 1.869 33.557 31.823 -0.225 0.000 1.050 90 V HN 0.996 nan 8.190 nan 0.000 0.433 91 F N 5.220 125.227 119.950 0.096 0.000 2.436 91 F HA 0.914 5.441 4.527 0.000 0.000 0.340 91 F C -0.956 174.930 175.800 0.143 0.000 1.113 91 F CA -1.290 56.645 58.000 -0.108 0.000 1.022 91 F CB 1.523 40.473 39.000 -0.083 0.000 1.128 91 F HN 0.774 nan 8.300 nan 0.000 0.466 92 F N 5.110 124.541 119.950 -0.866 0.000 2.650 92 F HA 0.831 5.358 4.527 0.000 0.000 0.320 92 F C -1.966 173.471 175.800 -0.606 0.000 1.091 92 F CA -2.302 55.389 58.000 -0.515 0.000 0.962 92 F CB 1.099 39.960 39.000 -0.231 0.000 1.363 92 F HN 0.282 nan 8.300 nan 0.000 0.482 93 I N 1.922 122.325 120.570 -0.278 0.000 2.499 93 I HA 0.782 4.952 4.170 0.000 0.000 0.288 93 I C -0.607 175.520 176.117 0.017 0.000 1.048 93 I CA -0.870 60.249 61.300 -0.302 0.000 1.062 93 I CB 1.565 39.476 38.000 -0.148 0.000 1.238 93 I HN 1.045 nan 8.210 nan 0.000 0.426 94 A N 6.989 129.775 122.820 -0.058 0.000 2.593 94 A HA 0.912 5.232 4.320 0.000 0.000 0.290 94 A C -2.973 174.607 177.584 -0.007 0.000 1.126 94 A CA -1.674 50.439 52.037 0.127 0.000 0.695 94 A CB 1.664 20.836 19.000 0.286 0.000 1.290 94 A HN 0.364 nan 8.150 nan 0.000 0.414 95 P HA 0.245 nan 4.420 nan 0.000 0.269 95 P C -2.481 174.752 177.300 -0.112 0.000 1.215 95 P CA -0.631 62.445 63.100 -0.039 0.000 0.780 95 P CB -0.037 31.652 31.700 -0.019 0.000 0.898 96 P HA 0.058 nan 4.420 nan 0.000 0.274 96 P C 0.269 177.498 177.300 -0.119 0.000 1.237 96 P CA 0.521 63.555 63.100 -0.110 0.000 0.793 96 P CB -0.105 31.542 31.700 -0.089 0.000 0.977 97 N N -1.943 116.688 118.700 -0.116 0.000 2.776 97 N HA -0.131 4.609 4.740 0.000 0.000 0.249 97 N C 0.178 175.602 175.510 -0.142 0.000 1.111 97 N CA 1.194 54.180 53.050 -0.107 0.000 0.711 97 N CB -2.780 35.658 38.487 -0.082 0.000 1.065 97 N HN 0.960 nan 8.380 nan 0.000 0.556 98 T N -3.298 111.128 114.554 -0.214 0.000 2.867 98 T HA 0.610 4.960 4.350 0.000 0.000 0.282 98 T C -0.054 174.535 174.700 -0.185 0.000 1.000 98 T CA -0.357 61.539 62.100 -0.340 0.000 1.042 98 T CB 1.543 69.878 68.868 -0.889 0.000 0.973 98 T HN 0.580 nan 8.240 nan 0.000 0.465 99 Q N 1.112 120.858 119.800 -0.091 0.000 2.256 99 Q HA 0.378 4.718 4.340 0.000 0.000 0.232 99 Q C 0.055 176.083 176.000 0.046 0.000 0.965 99 Q CA -0.802 54.993 55.803 -0.013 0.000 0.908 99 Q CB 0.815 29.552 28.738 -0.003 0.000 1.209 99 Q HN 0.720 nan 8.270 nan 0.000 0.489 100 T N 1.159 115.722 114.554 0.015 0.000 2.934 100 T HA 0.147 4.497 4.350 0.000 0.000 0.306 100 T C 0.450 175.148 174.700 -0.004 0.000 1.042 100 T CA 0.032 62.132 62.100 -0.001 0.000 1.145 100 T CB 0.442 69.294 68.868 -0.027 0.000 0.982 100 T HN 0.692 nan 8.240 nan 0.000 0.544 101 G N 1.758 110.536 108.800 -0.036 0.000 2.531 101 G HA2 0.401 4.361 3.960 0.000 0.000 0.253 101 G HA3 0.401 4.361 3.960 0.000 0.000 0.253 101 G C -0.155 174.682 174.900 -0.105 0.000 1.439 101 G CA -0.594 44.440 45.100 -0.110 0.000 1.056 101 G HN 0.696 nan 8.290 nan 0.000 0.555 102 E N -1.247 118.868 120.200 -0.141 0.000 2.404 102 E HA 0.425 4.775 4.350 0.000 0.000 0.261 102 E C 0.998 177.617 176.600 0.031 0.000 1.074 102 E CA 0.639 57.000 56.400 -0.064 0.000 0.917 102 E CB 0.736 30.367 29.700 -0.114 0.000 0.965 102 E HN 0.494 nan 8.360 nan 0.000 0.433 103 G N 1.452 110.268 108.800 0.026 0.000 2.666 103 G HA2 0.471 4.431 3.960 0.000 0.000 0.207 103 G HA3 0.471 4.431 3.960 0.000 0.000 0.207 103 G C 0.583 175.484 174.900 0.001 0.000 1.481 103 G CA -0.089 45.012 45.100 0.001 0.000 1.071 103 G HN 0.916 nan 8.290 nan 0.000 0.572 104 G N -0.754 108.000 108.800 -0.076 0.000 2.596 104 G HA2 0.027 3.987 3.960 0.000 0.000 0.295 104 G HA3 0.027 3.987 3.960 0.000 0.000 0.295 104 G C 1.413 176.149 174.900 -0.274 0.000 1.240 104 G CA 0.964 45.967 45.100 -0.161 0.000 0.985 104 G HN 1.771 nan 8.290 nan 0.000 0.555 105 G N -1.350 107.216 108.800 -0.389 0.000 2.708 105 G HA2 0.199 4.159 3.960 0.000 0.000 0.210 105 G HA3 0.199 4.159 3.960 0.000 0.000 0.210 105 G C 1.101 175.488 174.900 -0.854 0.000 1.141 105 G CA 1.520 46.282 45.100 -0.562 0.000 0.788 105 G HN 0.571 nan 8.290 nan 0.000 0.531 106 Y N -1.165 118.902 120.300 -0.389 0.000 2.457 106 Y HA 0.300 4.850 4.550 0.000 0.000 0.263 106 Y C 1.118 176.860 175.900 -0.263 0.000 1.164 106 Y CA -1.636 56.283 58.100 -0.301 0.000 1.274 106 Y CB -0.153 38.270 38.460 -0.062 0.000 1.097 106 Y HN 0.163 nan 8.280 nan 0.000 0.523 107 F N -0.944 119.036 119.950 0.050 0.000 2.945 107 F HA -0.332 4.195 4.527 0.000 0.000 0.334 107 F C 1.741 177.454 175.800 -0.145 0.000 0.683 107 F CA 1.082 59.036 58.000 -0.076 0.000 1.044 107 F CB -1.794 37.143 39.000 -0.104 0.000 1.478 107 F HN 0.153 nan 8.300 nan 0.000 0.324 108 G N 0.135 108.946 108.800 0.019 0.000 2.141 108 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 108 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 108 G C 0.719 175.505 174.900 -0.190 0.000 0.982 108 G CA 0.423 45.478 45.100 -0.076 0.000 0.662 108 G HN 1.047 nan 8.290 nan 0.000 0.527 109 I N -4.066 116.349 120.570 -0.258 0.000 4.187 109 I HA 0.542 4.712 4.170 0.000 0.000 0.326 109 I C 0.728 176.532 176.117 -0.521 0.000 1.302 109 I CA -0.517 60.484 61.300 -0.499 0.000 1.196 109 I CB 0.397 37.859 38.000 -0.896 0.000 1.095 109 I HN 0.034 nan 8.210 nan 0.000 0.411 110 Y N 3.142 123.170 120.300 -0.455 0.000 2.330 110 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 110 Y C -0.634 174.997 175.900 -0.449 0.000 1.036 110 Y CA -1.423 56.421 58.100 -0.426 0.000 1.125 110 Y CB 1.046 39.368 38.460 -0.229 0.000 1.194 110 Y HN 0.095 nan 8.280 nan 0.000 0.469 111 N N 7.552 125.606 118.700 -1.077 0.000 2.573 111 N HA 0.289 5.029 4.740 0.000 0.000 0.262 111 N C -2.450 172.477 175.510 -0.972 0.000 1.029 111 N CA -1.996 50.565 53.050 -0.814 0.000 0.882 111 N CB 1.748 39.958 38.487 -0.463 0.000 1.204 111 N HN 0.358 nan 8.380 nan 0.000 0.519 112 P HA -0.142 nan 4.420 nan 0.000 0.218 112 P C 1.414 178.508 177.300 -0.343 0.000 1.149 112 P CA 0.581 63.323 63.100 -0.597 0.000 0.817 112 P CB 0.369 31.844 31.700 -0.375 0.000 0.785 113 L N -0.545 120.504 121.223 -0.289 0.000 1.943 113 L HA -0.096 4.244 4.340 0.000 0.000 0.215 113 L C 1.239 178.014 176.870 -0.158 0.000 1.074 113 L CA 2.367 57.100 54.840 -0.178 0.000 0.759 113 L CB -2.259 39.714 42.059 -0.144 0.000 0.888 113 L HN 0.107 nan 8.230 nan 0.000 0.433 114 S N 0.133 115.735 115.700 -0.164 0.000 2.150 114 S HA 0.440 4.911 4.470 0.000 0.000 0.171 114 S C -2.430 172.093 174.600 -0.128 0.000 1.620 114 S CA -1.296 56.843 58.200 -0.101 0.000 1.190 114 S CB 0.717 63.895 63.200 -0.038 0.000 1.102 114 S HN 0.107 nan 8.310 nan 0.000 0.464 115 P HA 0.200 nan 4.420 nan 0.000 0.268 115 P C -1.023 176.253 177.300 -0.040 0.000 1.205 115 P CA -0.091 62.842 63.100 -0.278 0.000 0.771 115 P CB 0.134 31.680 31.700 -0.257 0.000 0.858 116 Y N 1.185 121.522 120.300 0.062 0.000 2.499 116 Y HA 0.695 5.245 4.550 0.000 0.000 0.347 116 Y C -2.559 173.473 175.900 0.219 0.000 0.987 116 Y CA -3.734 54.432 58.100 0.110 0.000 1.044 116 Y CB 0.117 38.634 38.460 0.095 0.000 1.245 116 Y HN 0.226 nan 8.280 nan 0.000 0.461 117 P HA 0.293 nan 4.420 nan 0.000 0.272 117 P C -1.101 176.458 177.300 0.432 0.000 1.223 117 P CA 0.302 63.541 63.100 0.230 0.000 0.784 117 P CB 0.894 32.679 31.700 0.142 0.000 0.923 118 F N -1.278 118.797 119.950 0.208 0.000 2.744 118 F HA 0.548 5.075 4.527 0.000 0.000 0.311 118 F C -2.187 173.709 175.800 0.160 0.000 1.144 118 F CA -1.289 56.847 58.000 0.227 0.000 0.938 118 F CB 0.514 39.717 39.000 0.337 0.000 1.292 118 F HN 0.066 nan 8.300 nan 0.000 0.444 119 V N 2.028 122.169 119.914 0.378 0.000 2.540 119 V HA 0.960 5.080 4.120 0.000 0.000 0.302 119 V C -0.366 175.974 176.094 0.410 0.000 1.035 119 V CA -0.191 62.270 62.300 0.268 0.000 0.873 119 V CB 1.088 33.015 31.823 0.174 0.000 0.992 119 V HN 1.350 nan 8.190 nan 0.000 0.428 120 A N 3.934 127.004 122.820 0.417 0.000 2.539 120 A HA 0.909 5.229 4.320 0.000 0.000 0.296 120 A C -1.449 176.314 177.584 0.298 0.000 1.073 120 A CA -0.590 51.671 52.037 0.375 0.000 0.700 120 A CB 2.223 21.450 19.000 0.378 0.000 1.296 120 A HN 0.630 nan 8.150 nan 0.000 0.405 121 V N 2.393 122.489 119.914 0.304 0.000 2.378 121 V HA 0.426 4.546 4.120 0.000 0.000 0.288 121 V C -0.091 176.003 176.094 0.000 0.000 1.016 121 V CA -0.353 62.056 62.300 0.182 0.000 0.840 121 V CB 1.201 33.209 31.823 0.308 0.000 0.994 121 V HN 1.009 nan 8.190 nan 0.000 0.431 122 E N 4.137 124.222 120.200 -0.192 0.000 2.222 122 E HA 0.645 4.995 4.350 0.000 0.000 0.272 122 E C -1.586 174.640 176.600 -0.623 0.000 0.982 122 E CA -0.729 55.462 56.400 -0.349 0.000 0.842 122 E CB 1.839 31.378 29.700 -0.267 0.000 1.144 122 E HN 0.412 nan 8.360 nan 0.000 0.397 123 F N 1.484 121.387 119.950 -0.078 0.000 2.564 123 F HA 0.212 4.739 4.527 0.000 0.000 0.361 123 F C -0.251 175.569 175.800 0.034 0.000 1.161 123 F CA -0.909 57.150 58.000 0.098 0.000 1.198 123 F CB 1.116 40.114 39.000 -0.005 0.000 1.424 123 F HN 0.436 nan 8.300 nan 0.000 0.517 124 D N 1.397 121.816 120.400 0.032 0.000 2.312 124 D HA 0.134 4.774 4.640 0.000 0.000 0.252 124 D C 1.048 177.309 176.300 -0.065 0.000 1.150 124 D CA 0.306 54.301 54.000 -0.009 0.000 0.870 124 D CB 1.536 42.178 40.800 -0.262 0.000 1.153 124 D HN 0.569 nan 8.370 nan 0.000 0.457 125 T N 0.733 115.359 114.554 0.121 0.000 2.985 125 T HA 0.166 4.516 4.350 0.000 0.000 0.254 125 T C 0.434 175.215 174.700 0.135 0.000 1.021 125 T CA -0.397 61.764 62.100 0.101 0.000 0.957 125 T CB 0.049 69.036 68.868 0.199 0.000 1.047 125 T HN 0.223 nan 8.240 nan 0.000 0.511 126 F N 2.246 122.204 119.950 0.012 0.000 2.495 126 F HA 0.640 5.168 4.527 0.000 0.000 0.327 126 F C -0.080 175.654 175.800 -0.110 0.000 1.103 126 F CA -1.735 56.244 58.000 -0.035 0.000 0.949 126 F CB 1.721 40.703 39.000 -0.030 0.000 1.142 126 F HN -0.144 nan 8.300 nan 0.000 0.457 127 R N 5.177 125.138 120.500 -0.899 0.000 2.205 127 R HA 0.326 4.666 4.340 0.000 0.000 0.342 127 R C -0.827 175.019 176.300 -0.756 0.000 1.058 127 R CA -0.292 55.435 56.100 -0.622 0.000 0.904 127 R CB -0.087 29.948 30.300 -0.441 0.000 1.089 127 R HN 0.807 nan 8.270 nan 0.000 0.471 128 N N 0.265 118.593 118.700 -0.619 0.000 2.364 128 N HA 0.036 4.776 4.740 0.000 0.000 0.264 128 N C 1.196 176.254 175.510 -0.753 0.000 1.263 128 N CA -0.041 52.516 53.050 -0.823 0.000 0.959 128 N CB 0.737 38.181 38.487 -1.738 0.000 1.204 128 N HN 0.521 nan 8.380 nan 0.000 0.550 129 T N -2.701 111.476 114.554 -0.627 0.000 2.849 129 T HA -0.185 4.165 4.350 0.000 0.000 0.270 129 T C 1.175 175.788 174.700 -0.145 0.000 1.066 129 T CA 1.269 63.205 62.100 -0.274 0.000 1.130 129 T CB -0.509 68.312 68.868 -0.078 0.000 0.864 129 T HN 0.806 nan 8.240 nan 0.000 0.481 130 W N 1.180 122.462 121.300 -0.031 0.000 3.290 130 W HA 0.537 5.197 4.660 0.000 0.000 0.287 130 W C -0.650 175.857 176.519 -0.020 0.000 1.288 130 W CA -1.293 56.038 57.345 -0.024 0.000 1.725 130 W CB -0.161 29.286 29.460 -0.022 0.000 1.103 130 W HN -0.097 nan 8.180 nan 0.000 0.670 131 D N 2.338 122.628 120.400 -0.183 0.000 2.217 131 D HA 0.309 4.949 4.640 0.000 0.000 0.248 131 D C -2.003 174.251 176.300 -0.077 0.000 1.008 131 D CA -1.540 52.425 54.000 -0.058 0.000 0.914 131 D CB 1.912 42.676 40.800 -0.061 0.000 1.182 131 D HN -0.152 nan 8.370 nan 0.000 0.451 132 P HA 0.125 nan 4.420 nan 0.000 0.301 132 P C -0.388 176.880 177.300 -0.052 0.000 1.309 132 P CA -0.634 62.393 63.100 -0.122 0.000 0.782 132 P CB 0.909 32.489 31.700 -0.200 0.000 1.282 133 Q N 0.267 120.046 119.800 -0.035 0.000 2.326 133 Q HA 0.033 4.373 4.340 0.000 0.000 0.314 133 Q C -0.490 175.572 176.000 0.103 0.000 1.091 133 Q CA 0.401 56.201 55.803 -0.006 0.000 0.974 133 Q CB -0.120 28.608 28.738 -0.017 0.000 1.220 133 Q HN 0.305 nan 8.270 nan 0.000 0.398 134 I N 1.052 121.634 120.570 0.020 0.000 2.910 134 I HA 0.643 4.814 4.170 0.000 0.000 0.310 134 I C -2.579 173.439 176.117 -0.166 0.000 1.043 134 I CA -2.887 58.389 61.300 -0.040 0.000 1.053 134 I CB 0.939 38.869 38.000 -0.118 0.000 1.242 134 I HN 0.469 nan 8.210 nan 0.000 0.452 135 P HA 0.384 nan 4.420 nan 0.000 0.276 135 P C -1.312 175.646 177.300 -0.571 0.000 1.252 135 P CA -0.027 62.727 63.100 -0.575 0.000 0.802 135 P CB 0.428 31.548 31.700 -0.968 0.000 1.035 136 H N -1.269 117.645 119.070 -0.260 0.000 3.037 136 H HA 0.518 5.074 4.556 0.000 0.000 0.355 136 H C -1.197 174.345 175.328 0.357 0.000 1.263 136 H CA -0.947 55.137 56.048 0.060 0.000 1.129 136 H CB 0.567 30.356 29.762 0.045 0.000 1.861 136 H HN 0.150 nan 8.280 nan 0.000 0.546 137 I N 0.999 121.871 120.570 0.502 0.000 2.488 137 I HA 0.539 4.709 4.170 0.000 0.000 0.299 137 I C 0.575 176.806 176.117 0.190 0.000 0.984 137 I CA -0.381 61.008 61.300 0.148 0.000 1.250 137 I CB 1.830 39.862 38.000 0.054 0.000 1.389 137 I HN 0.771 nan 8.210 nan 0.000 0.488 138 G N 5.515 114.357 108.800 0.070 0.000 2.659 138 G HA2 0.701 4.662 3.960 0.000 0.000 0.296 138 G HA3 0.701 4.662 3.960 0.000 0.000 0.296 138 G C -1.287 173.666 174.900 0.089 0.000 1.369 138 G CA -0.500 44.687 45.100 0.144 0.000 0.937 138 G HN 0.443 nan 8.290 nan 0.000 0.485 139 I N 1.823 122.461 120.570 0.112 0.000 2.330 139 I HA 0.279 4.449 4.170 0.000 0.000 0.289 139 I C -0.994 175.201 176.117 0.130 0.000 1.001 139 I CA -0.725 60.651 61.300 0.126 0.000 1.193 139 I CB 1.747 39.820 38.000 0.122 0.000 1.345 139 I HN 0.256 nan 8.210 nan 0.000 0.461 140 D N 6.650 127.149 120.400 0.166 0.000 2.256 140 D HA 0.444 5.084 4.640 0.000 0.000 0.246 140 D C -0.666 175.677 176.300 0.071 0.000 1.042 140 D CA -0.248 53.845 54.000 0.155 0.000 0.841 140 D CB 2.962 43.944 40.800 0.304 0.000 1.223 140 D HN 0.033 nan 8.370 nan 0.000 0.470 141 V N 3.361 123.226 119.914 -0.083 0.000 2.380 141 V HA 0.191 4.311 4.120 0.000 0.000 0.286 141 V C 0.237 176.070 176.094 -0.435 0.000 1.015 141 V CA -0.833 61.338 62.300 -0.215 0.000 0.834 141 V CB 1.067 32.834 31.823 -0.094 0.000 1.009 141 V HN 0.533 nan 8.190 nan 0.000 0.428 142 N N 2.061 120.190 118.700 -0.951 0.000 2.815 142 N HA -0.184 4.556 4.740 0.000 0.000 0.247 142 N C 0.165 175.315 175.510 -0.601 0.000 1.030 142 N CA 1.655 54.150 53.050 -0.926 0.000 0.881 142 N CB -0.843 37.429 38.487 -0.359 0.000 1.134 142 N HN 1.122 nan 8.380 nan 0.000 0.582 143 S N -3.245 112.166 115.700 -0.482 0.000 2.595 143 S HA 0.471 4.941 4.470 0.000 0.000 0.270 143 S C 0.404 174.965 174.600 -0.064 0.000 1.145 143 S CA -0.359 57.665 58.200 -0.293 0.000 0.825 143 S CB 1.637 64.616 63.200 -0.370 0.000 1.107 143 S HN 0.400 nan 8.310 nan 0.000 0.461 144 V N -1.100 118.685 119.914 -0.214 0.000 3.577 144 V HA 0.503 4.623 4.120 0.000 0.000 0.294 144 V C 0.298 176.332 176.094 -0.100 0.000 1.317 144 V CA 0.125 62.412 62.300 -0.021 0.000 1.169 144 V CB -1.032 30.788 31.823 -0.005 0.000 1.011 144 V HN 0.684 nan 8.190 nan 0.000 0.426 145 I N 2.278 122.716 120.570 -0.220 0.000 2.268 145 I HA 0.258 4.428 4.170 0.000 0.000 0.290 145 I C 0.565 176.683 176.117 0.003 0.000 1.125 145 I CA -0.100 61.133 61.300 -0.110 0.000 1.236 145 I CB 0.423 38.312 38.000 -0.185 0.000 1.469 145 I HN 0.168 nan 8.210 nan 0.000 0.512 146 S N 2.824 118.580 115.700 0.093 0.000 2.554 146 S HA -0.078 4.392 4.470 0.000 0.000 0.290 146 S C 1.652 176.281 174.600 0.049 0.000 1.309 146 S CA 0.304 58.558 58.200 0.090 0.000 1.047 146 S CB 0.780 64.056 63.200 0.127 0.000 0.828 146 S HN 0.793 nan 8.310 nan 0.000 0.509 147 T N -0.253 114.328 114.554 0.045 0.000 2.937 147 T HA 0.153 4.503 4.350 0.000 0.000 0.260 147 T C 0.393 175.115 174.700 0.038 0.000 1.051 147 T CA 0.620 62.739 62.100 0.032 0.000 1.141 147 T CB -0.003 68.885 68.868 0.033 0.000 0.879 147 T HN 0.356 nan 8.240 nan 0.000 0.459 148 K N 1.104 121.536 120.400 0.053 0.000 2.477 148 K HA 0.643 4.963 4.320 0.000 0.000 0.255 148 K C -1.101 175.534 176.600 0.059 0.000 0.952 148 K CA -0.410 55.908 56.287 0.052 0.000 0.826 148 K CB 2.523 35.061 32.500 0.063 0.000 1.331 148 K HN 0.396 nan 8.250 nan 0.000 0.437 149 T N -1.849 112.731 114.554 0.044 0.000 2.923 149 T HA 0.715 5.065 4.350 0.000 0.000 0.311 149 T C -1.528 173.217 174.700 0.075 0.000 1.183 149 T CA -0.871 61.255 62.100 0.044 0.000 1.020 149 T CB 1.462 70.268 68.868 -0.103 0.000 1.165 149 T HN 0.289 nan 8.240 nan 0.000 0.482 150 V N 3.219 123.221 119.914 0.146 0.000 2.733 150 V HA 0.716 4.836 4.120 0.000 0.000 0.306 150 V C -2.677 173.572 176.094 0.258 0.000 1.084 150 V CA -2.256 60.157 62.300 0.188 0.000 0.905 150 V CB 2.530 34.485 31.823 0.221 0.000 1.010 150 V HN 0.954 nan 8.190 nan 0.000 0.424 151 P HA 0.422 nan 4.420 nan 0.000 0.277 151 P C -1.363 176.043 177.300 0.176 0.000 1.240 151 P CA -0.004 63.194 63.100 0.164 0.000 0.798 151 P CB 1.061 32.824 31.700 0.104 0.000 0.979 152 F N -2.311 117.570 119.950 -0.115 0.000 2.668 152 F HA 0.603 5.130 4.527 0.000 0.000 0.309 152 F C -1.254 174.424 175.800 -0.204 0.000 1.117 152 F CA -0.963 56.703 58.000 -0.558 0.000 0.951 152 F CB 0.826 39.213 39.000 -1.022 0.000 1.323 152 F HN 0.032 nan 8.300 nan 0.000 0.451 153 T N 3.964 118.569 114.554 0.084 0.000 2.756 153 T HA 0.461 4.811 4.350 0.000 0.000 0.290 153 T C -0.638 174.058 174.700 -0.008 0.000 0.985 153 T CA -0.351 61.769 62.100 0.034 0.000 0.955 153 T CB 0.864 69.791 68.868 0.097 0.000 0.930 153 T HN 0.736 nan 8.240 nan 0.000 0.451 154 L N 3.534 124.736 121.223 -0.035 0.000 2.456 154 L HA 0.303 4.643 4.340 0.000 0.000 0.272 154 L C 0.197 176.855 176.870 -0.352 0.000 1.189 154 L CA -0.020 54.765 54.840 -0.091 0.000 0.846 154 L CB 0.506 42.644 42.059 0.133 0.000 1.111 154 L HN 0.496 nan 8.230 nan 0.000 0.475 155 D N 3.439 123.473 120.400 -0.611 0.000 2.479 155 D HA 0.086 4.726 4.640 0.000 0.000 0.218 155 D C -0.256 176.002 176.300 -0.070 0.000 1.131 155 D CA -0.248 53.552 54.000 -0.334 0.000 0.916 155 D CB -0.154 40.463 40.800 -0.304 0.000 1.022 155 D HN 0.455 nan 8.370 nan 0.000 0.515 156 N N 2.829 121.503 118.700 -0.043 0.000 2.332 156 N HA 0.038 4.778 4.740 0.000 0.000 0.274 156 N C 1.362 176.881 175.510 0.015 0.000 1.351 156 N CA 1.534 54.586 53.050 0.002 0.000 0.875 156 N CB 0.327 38.805 38.487 -0.014 0.000 1.140 156 N HN 0.729 nan 8.380 nan 0.000 0.489 157 G N 1.790 110.614 108.800 0.040 0.000 2.189 157 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 157 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 157 G C 0.601 175.532 174.900 0.052 0.000 0.975 157 G CA 0.548 45.669 45.100 0.035 0.000 0.644 157 G HN 0.891 nan 8.290 nan 0.000 0.537 158 G N -0.874 107.968 108.800 0.071 0.000 2.588 158 G HA2 0.602 4.562 3.960 0.000 0.000 0.281 158 G HA3 0.602 4.562 3.960 0.000 0.000 0.281 158 G C 0.120 175.078 174.900 0.097 0.000 1.236 158 G CA -0.668 44.481 45.100 0.083 0.000 0.969 158 G HN 0.567 nan 8.290 nan 0.000 0.504 159 I N 0.477 121.087 120.570 0.067 0.000 2.428 159 I HA 0.501 4.671 4.170 0.000 0.000 0.296 159 I C 0.439 176.474 176.117 -0.136 0.000 0.985 159 I CA -0.516 60.764 61.300 -0.034 0.000 1.260 159 I CB 1.806 39.781 38.000 -0.041 0.000 1.389 159 I HN 0.488 nan 8.210 nan 0.000 0.484 160 A N 5.889 128.414 122.820 -0.491 0.000 2.343 160 A HA 0.644 4.964 4.320 0.000 0.000 0.316 160 A C -0.977 176.114 177.584 -0.823 0.000 1.104 160 A CA -0.755 50.703 52.037 -0.965 0.000 0.768 160 A CB 0.925 18.857 19.000 -1.779 0.000 1.213 160 A HN 0.673 nan 8.150 nan 0.000 0.456 161 N N 0.832 119.133 118.700 -0.664 0.000 2.400 161 N HA 0.579 5.319 4.740 0.000 0.000 0.288 161 N C -1.068 174.118 175.510 -0.540 0.000 1.024 161 N CA -0.198 52.564 53.050 -0.480 0.000 0.894 161 N CB 1.961 40.270 38.487 -0.297 0.000 1.173 161 N HN 0.329 nan 8.380 nan 0.000 0.487 162 V N 1.678 121.229 119.914 -0.606 0.000 2.680 162 V HA 0.533 4.653 4.120 0.000 0.000 0.309 162 V C -0.308 175.493 176.094 -0.488 0.000 1.052 162 V CA -0.773 61.157 62.300 -0.615 0.000 0.908 162 V CB 2.362 33.587 31.823 -0.997 0.000 1.001 162 V HN 0.290 nan 8.190 nan 0.000 0.431 163 V N 5.597 125.340 119.914 -0.286 0.000 2.525 163 V HA 0.545 4.665 4.120 0.000 0.000 0.299 163 V C -0.578 175.429 176.094 -0.146 0.000 1.034 163 V CA -0.303 61.880 62.300 -0.196 0.000 0.863 163 V CB 1.776 33.508 31.823 -0.152 0.000 0.999 163 V HN 0.690 nan 8.190 nan 0.000 0.423 164 I N 4.694 125.198 120.570 -0.111 0.000 2.406 164 I HA 0.558 4.729 4.170 0.000 0.000 0.290 164 I C -0.315 175.719 176.117 -0.140 0.000 0.999 164 I CA -0.525 60.738 61.300 -0.063 0.000 1.124 164 I CB 1.904 39.942 38.000 0.064 0.000 1.289 164 I HN 0.503 nan 8.210 nan 0.000 0.441 165 K N 5.728 125.924 120.400 -0.341 0.000 2.378 165 K HA 0.455 4.775 4.320 0.000 0.000 0.252 165 K C -1.965 174.393 176.600 -0.402 0.000 0.931 165 K CA -0.689 55.310 56.287 -0.479 0.000 0.794 165 K CB 2.190 34.258 32.500 -0.721 0.000 1.181 165 K HN 0.481 nan 8.250 nan 0.000 0.425 166 Y N 2.516 122.433 120.300 -0.640 0.000 2.338 166 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 166 Y C -1.462 174.275 175.900 -0.271 0.000 0.968 166 Y CA -0.951 56.844 58.100 -0.508 0.000 1.123 166 Y CB 1.570 39.418 38.460 -1.020 0.000 1.165 166 Y HN 0.630 nan 8.280 nan 0.000 0.452 167 D N 4.531 124.526 120.400 -0.676 0.000 2.414 167 D HA 0.448 5.088 4.640 0.000 0.000 0.232 167 D C 0.570 176.482 176.300 -0.645 0.000 1.070 167 D CA 0.190 53.914 54.000 -0.461 0.000 0.839 167 D CB 1.710 42.368 40.800 -0.235 0.000 1.079 167 D HN 0.722 nan 8.370 nan 0.000 0.521 168 A N 2.955 125.550 122.820 -0.374 0.000 1.940 168 A HA -0.170 4.150 4.320 0.000 0.000 0.219 168 A C 2.125 179.637 177.584 -0.121 0.000 1.176 168 A CA 2.005 53.942 52.037 -0.167 0.000 0.631 168 A CB -0.702 18.350 19.000 0.087 0.000 0.814 168 A HN 0.631 nan 8.150 nan 0.000 0.446 169 S N -0.396 115.239 115.700 -0.108 0.000 2.399 169 S HA -0.165 4.305 4.470 0.000 0.000 0.231 169 S C 1.728 176.273 174.600 -0.091 0.000 1.022 169 S CA 2.051 60.207 58.200 -0.074 0.000 0.983 169 S CB -1.021 62.143 63.200 -0.061 0.000 0.803 169 S HN 0.854 nan 8.310 nan 0.000 0.480 170 T N -2.408 112.059 114.554 -0.144 0.000 3.001 170 T HA 0.379 4.729 4.350 0.000 0.000 0.251 170 T C 0.537 175.154 174.700 -0.140 0.000 1.040 170 T CA 0.042 62.064 62.100 -0.129 0.000 0.985 170 T CB -0.407 68.376 68.868 -0.141 0.000 1.011 170 T HN 0.429 nan 8.240 nan 0.000 0.509 171 K N 0.550 120.815 120.400 -0.224 0.000 3.281 171 K HA -0.116 4.204 4.320 0.000 0.000 0.295 171 K C -0.507 176.011 176.600 -0.138 0.000 1.233 171 K CA 0.461 56.645 56.287 -0.172 0.000 0.866 171 K CB -2.009 30.497 32.500 0.011 0.000 1.265 171 K HN 0.554 nan 8.250 nan 0.000 0.482 172 I N 1.625 122.049 120.570 -0.243 0.000 2.395 172 I HA 0.150 4.320 4.170 0.000 0.000 0.289 172 I C 0.090 176.214 176.117 0.012 0.000 1.023 172 I CA -0.837 60.401 61.300 -0.103 0.000 1.350 172 I CB 0.783 38.678 38.000 -0.175 0.000 1.409 172 I HN -0.003 nan 8.210 nan 0.000 0.507 173 L N 8.518 129.866 121.223 0.208 0.000 2.294 173 L HA 0.422 4.762 4.340 0.000 0.000 0.283 173 L C -0.678 176.374 176.870 0.303 0.000 1.015 173 L CA 0.022 55.060 54.840 0.329 0.000 0.831 173 L CB 0.460 42.734 42.059 0.358 0.000 1.217 173 L HN 0.600 nan 8.230 nan 0.000 0.420 174 H N 3.234 122.330 119.070 0.043 0.000 2.529 174 H HA 0.756 5.312 4.556 0.000 0.000 0.348 174 H C -0.913 174.446 175.328 0.051 0.000 1.079 174 H CA -1.309 54.762 56.048 0.039 0.000 1.198 174 H CB 1.792 31.556 29.762 0.003 0.000 1.521 174 H HN 0.470 nan 8.280 nan 0.000 0.514 175 V N 2.721 122.707 119.914 0.120 0.000 2.680 175 V HA 0.706 4.826 4.120 0.000 0.000 0.309 175 V C -1.215 174.925 176.094 0.076 0.000 1.052 175 V CA -0.650 61.692 62.300 0.069 0.000 0.908 175 V CB 1.721 33.622 31.823 0.131 0.000 1.001 175 V HN 0.692 nan 8.190 nan 0.000 0.431 176 V N 6.270 126.198 119.914 0.024 0.000 2.656 176 V HA 0.617 4.737 4.120 0.000 0.000 0.307 176 V C -0.618 175.462 176.094 -0.024 0.000 1.051 176 V CA -0.559 61.753 62.300 0.019 0.000 0.893 176 V CB 1.489 33.299 31.823 -0.023 0.000 0.999 176 V HN 0.980 nan 8.190 nan 0.000 0.426 177 L N 5.812 127.040 121.223 0.008 0.000 2.356 177 L HA 0.873 5.213 4.340 0.000 0.000 0.277 177 L C -0.937 175.849 176.870 -0.139 0.000 0.996 177 L CA -0.058 54.708 54.840 -0.122 0.000 0.822 177 L CB 1.852 43.877 42.059 -0.056 0.000 1.256 177 L HN 0.465 nan 8.230 nan 0.000 0.413 178 V N 5.263 124.966 119.914 -0.353 0.000 2.709 178 V HA 0.473 4.593 4.120 0.000 0.000 0.308 178 V C -1.003 174.825 176.094 -0.444 0.000 1.062 178 V CA -0.338 61.812 62.300 -0.250 0.000 0.901 178 V CB 1.844 33.571 31.823 -0.159 0.000 1.003 178 V HN 0.536 nan 8.190 nan 0.000 0.425 179 F N 6.134 126.074 119.950 -0.017 0.000 2.307 179 F HA 0.410 4.937 4.527 0.000 0.000 0.369 179 F C -1.110 174.675 175.800 -0.026 0.000 1.076 179 F CA -2.135 55.845 58.000 -0.034 0.000 1.149 179 F CB 1.591 40.614 39.000 0.039 0.000 1.410 179 F HN 0.368 nan 8.300 nan 0.000 0.481 180 P HA -0.214 nan 4.420 nan 0.000 0.216 180 P C 1.430 178.766 177.300 0.060 0.000 1.154 180 P CA 1.502 64.624 63.100 0.037 0.000 0.865 180 P CB 0.314 32.011 31.700 -0.006 0.000 0.789 181 S N -0.426 115.322 115.700 0.081 0.000 2.419 181 S HA -0.030 4.440 4.470 0.000 0.000 0.233 181 S C 1.914 176.551 174.600 0.062 0.000 1.016 181 S CA 0.965 59.202 58.200 0.062 0.000 0.974 181 S CB -0.610 62.625 63.200 0.058 0.000 0.786 181 S HN 0.189 nan 8.310 nan 0.000 0.492 182 L N -0.444 120.837 121.223 0.096 0.000 2.609 182 L HA 0.305 4.645 4.340 0.000 0.000 0.230 182 L C 1.688 178.602 176.870 0.074 0.000 1.087 182 L CA 0.383 55.269 54.840 0.077 0.000 0.874 182 L CB -0.248 41.860 42.059 0.082 0.000 1.114 182 L HN 0.428 nan 8.230 nan 0.000 0.488 183 G N 1.321 110.171 108.800 0.084 0.000 2.155 183 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 183 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 183 G C 0.419 175.344 174.900 0.042 0.000 0.983 183 G CA 0.538 45.667 45.100 0.049 0.000 0.676 183 G HN 0.404 nan 8.290 nan 0.000 0.528 184 T N -1.109 113.503 114.554 0.098 0.000 2.904 184 T HA 0.720 5.070 4.350 0.000 0.000 0.290 184 T C 0.150 174.841 174.700 -0.015 0.000 1.018 184 T CA -0.504 61.614 62.100 0.031 0.000 1.075 184 T CB 2.300 71.250 68.868 0.137 0.000 0.986 184 T HN 0.593 nan 8.240 nan 0.000 0.523 185 I N 1.899 122.328 120.570 -0.236 0.000 2.534 185 I HA 0.397 4.567 4.170 0.000 0.000 0.288 185 I C -1.385 174.520 176.117 -0.353 0.000 1.077 185 I CA -1.111 60.084 61.300 -0.174 0.000 1.051 185 I CB 1.875 39.816 38.000 -0.098 0.000 1.234 185 I HN 0.658 nan 8.210 nan 0.000 0.425 186 Y N 3.099 123.445 120.300 0.078 0.000 2.391 186 Y HA 0.604 5.155 4.550 0.000 0.000 0.341 186 Y C 0.238 176.185 175.900 0.078 0.000 0.965 186 Y CA -0.746 57.421 58.100 0.111 0.000 1.067 186 Y CB 2.404 40.967 38.460 0.171 0.000 1.199 186 Y HN 0.395 nan 8.280 nan 0.000 0.450 187 T N 4.790 119.476 114.554 0.219 0.000 2.893 187 T HA 0.766 5.116 4.350 0.000 0.000 0.293 187 T C -1.603 173.192 174.700 0.159 0.000 1.027 187 T CA -0.527 61.667 62.100 0.156 0.000 0.988 187 T CB 0.833 69.762 68.868 0.102 0.000 1.043 187 T HN 0.669 nan 8.240 nan 0.000 0.461 188 I N 2.927 123.585 120.570 0.146 0.000 2.775 188 I HA 0.768 4.938 4.170 0.000 0.000 0.295 188 I C -1.528 174.670 176.117 0.135 0.000 1.287 188 I CA -0.597 60.784 61.300 0.134 0.000 1.029 188 I CB 1.800 39.883 38.000 0.137 0.000 1.282 188 I HN 0.903 nan 8.210 nan 0.000 0.426 189 A N 4.440 127.328 122.820 0.114 0.000 2.587 189 A HA 0.848 5.168 4.320 0.000 0.000 0.293 189 A C -1.882 175.756 177.584 0.091 0.000 1.087 189 A CA -0.366 51.742 52.037 0.119 0.000 0.692 189 A CB 2.043 21.097 19.000 0.089 0.000 1.291 189 A HN 0.686 nan 8.150 nan 0.000 0.407 190 D N -0.691 119.767 120.400 0.098 0.000 2.671 190 D HA 0.446 5.087 4.640 0.000 0.000 0.273 190 D C -1.484 174.870 176.300 0.089 0.000 1.264 190 D CA -0.318 53.730 54.000 0.080 0.000 0.788 190 D CB 1.120 41.972 40.800 0.086 0.000 1.324 190 D HN 0.468 nan 8.370 nan 0.000 0.424 191 I N 1.352 121.964 120.570 0.070 0.000 2.342 191 I HA 0.459 4.630 4.170 0.000 0.000 0.291 191 I C -0.471 175.710 176.117 0.106 0.000 1.010 191 I CA -0.651 60.694 61.300 0.075 0.000 1.308 191 I CB 1.381 39.403 38.000 0.037 0.000 1.400 191 I HN 0.072 nan 8.210 nan 0.000 0.488 192 V N 5.151 125.170 119.914 0.176 0.000 2.623 192 V HA 0.225 4.345 4.120 0.000 0.000 0.304 192 V C -0.630 175.588 176.094 0.206 0.000 1.054 192 V CA -0.686 61.717 62.300 0.171 0.000 0.882 192 V CB 2.134 34.069 31.823 0.187 0.000 1.002 192 V HN 0.604 nan 8.190 nan 0.000 0.424 193 D N 4.199 124.660 120.400 0.103 0.000 2.479 193 D HA 0.336 4.976 4.640 0.000 0.000 0.218 193 D C 1.142 177.448 176.300 0.009 0.000 1.131 193 D CA -0.128 53.916 54.000 0.073 0.000 0.916 193 D CB 1.164 41.968 40.800 0.007 0.000 1.022 193 D HN 0.464 nan 8.370 nan 0.000 0.515 194 L N 2.928 124.160 121.223 0.015 0.000 2.043 194 L HA -0.185 4.155 4.340 0.000 0.000 0.212 194 L C 2.464 179.248 176.870 -0.142 0.000 1.075 194 L CA 1.055 55.867 54.840 -0.046 0.000 0.752 194 L CB -0.354 41.672 42.059 -0.054 0.000 0.891 194 L HN 0.364 nan 8.230 nan 0.000 0.432 195 K N 0.089 120.294 120.400 -0.324 0.000 2.211 195 K HA -0.255 4.065 4.320 0.000 0.000 0.204 195 K C 2.100 178.358 176.600 -0.571 0.000 1.047 195 K CA 1.460 57.232 56.287 -0.859 0.000 0.935 195 K CB 0.108 32.103 32.500 -0.843 0.000 0.728 195 K HN 0.167 nan 8.250 nan 0.000 0.452 196 Q N -0.205 119.432 119.800 -0.272 0.000 2.331 196 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 196 Q C 1.651 177.603 176.000 -0.081 0.000 0.944 196 Q CA 0.863 56.570 55.803 -0.160 0.000 0.892 196 Q CB 0.698 29.377 28.738 -0.098 0.000 0.983 196 Q HN 0.346 nan 8.270 nan 0.000 0.482 197 V N -3.827 116.055 119.914 -0.052 0.000 3.572 197 V HA 0.397 4.517 4.120 0.000 0.000 0.260 197 V C 0.414 176.545 176.094 0.062 0.000 1.324 197 V CA -0.027 62.272 62.300 -0.002 0.000 1.068 197 V CB 0.272 32.085 31.823 -0.016 0.000 0.837 197 V HN 0.019 nan 8.190 nan 0.000 0.450 198 L N 1.815 123.103 121.223 0.110 0.000 2.319 198 L HA 0.643 4.983 4.340 0.000 0.000 0.267 198 L C -2.426 174.696 176.870 0.421 0.000 1.011 198 L CA -2.136 52.832 54.840 0.215 0.000 0.818 198 L CB 2.509 44.688 42.059 0.200 0.000 1.316 198 L HN 0.015 nan 8.230 nan 0.000 0.432 199 P HA 0.138 nan 4.420 nan 0.000 0.277 199 P C -0.166 177.217 177.300 0.138 0.000 1.271 199 P CA -0.362 62.919 63.100 0.301 0.000 0.795 199 P CB 0.918 32.683 31.700 0.108 0.000 1.101 200 E N -0.457 119.460 120.200 -0.470 0.000 2.085 200 E HA -0.070 4.280 4.350 0.000 0.000 0.194 200 E C 0.268 176.643 176.600 -0.375 0.000 0.994 200 E CA 1.246 57.055 56.400 -0.986 0.000 0.801 200 E CB -0.090 29.035 29.700 -0.959 0.000 0.743 200 E HN 0.359 nan 8.360 nan 0.000 0.453 201 S N 0.023 115.601 115.700 -0.203 0.000 2.501 201 S HA 0.449 4.919 4.470 0.000 0.000 0.301 201 S C -0.307 174.258 174.600 -0.060 0.000 1.096 201 S CA -0.819 57.317 58.200 -0.107 0.000 1.063 201 S CB 2.007 65.146 63.200 -0.102 0.000 1.042 201 S HN 0.161 nan 8.310 nan 0.000 0.494 202 V N 1.009 120.892 119.914 -0.052 0.000 3.165 202 V HA 0.677 4.798 4.120 0.000 0.000 0.309 202 V C -1.058 174.969 176.094 -0.112 0.000 1.267 202 V CA -1.163 61.096 62.300 -0.069 0.000 1.067 202 V CB 1.734 33.526 31.823 -0.053 0.000 1.082 202 V HN 0.796 nan 8.190 nan 0.000 0.451 203 N N -0.544 118.053 118.700 -0.172 0.000 2.370 203 N HA 0.801 5.541 4.740 0.000 0.000 0.303 203 N C -1.134 174.138 175.510 -0.397 0.000 1.103 203 N CA -0.679 52.236 53.050 -0.225 0.000 0.848 203 N CB 2.373 40.728 38.487 -0.221 0.000 1.235 203 N HN 0.931 nan 8.380 nan 0.000 0.496 204 V N -1.306 118.379 119.914 -0.383 0.000 2.735 204 V HA 1.048 5.168 4.120 0.000 0.000 0.310 204 V C 0.236 176.039 176.094 -0.484 0.000 1.061 204 V CA -0.371 61.585 62.300 -0.574 0.000 0.913 204 V CB 1.052 32.609 31.823 -0.444 0.000 1.005 204 V HN 0.841 nan 8.190 nan 0.000 0.428 205 G N 2.155 110.381 108.800 -0.956 0.000 2.348 205 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 205 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 205 G C -1.970 172.396 174.900 -0.892 0.000 1.258 205 G CA -0.640 44.013 45.100 -0.745 0.000 0.868 205 G HN 0.764 nan 8.290 nan 0.000 0.488 206 F N -0.145 119.720 119.950 -0.141 0.000 2.611 206 F HA 0.878 5.405 4.527 0.000 0.000 0.324 206 F C 0.498 176.331 175.800 0.055 0.000 1.061 206 F CA -0.817 57.146 58.000 -0.061 0.000 0.954 206 F CB 2.615 41.422 39.000 -0.321 0.000 1.301 206 F HN 0.562 nan 8.300 nan 0.000 0.482 207 S N 0.528 116.290 115.700 0.104 0.000 2.535 207 S HA 0.885 5.355 4.470 0.000 0.000 0.272 207 S C -1.504 173.024 174.600 -0.120 0.000 1.149 207 S CA -0.246 57.904 58.200 -0.082 0.000 0.888 207 S CB 1.306 64.299 63.200 -0.346 0.000 1.110 207 S HN 1.131 nan 8.310 nan 0.000 0.463 208 A N 2.025 124.762 122.820 -0.139 0.000 2.593 208 A HA 1.055 5.375 4.320 0.000 0.000 0.290 208 A C -0.952 176.518 177.584 -0.191 0.000 1.126 208 A CA -0.238 51.642 52.037 -0.262 0.000 0.695 208 A CB 1.285 20.002 19.000 -0.471 0.000 1.290 208 A HN 1.918 nan 8.150 nan 0.000 0.414 209 A N -0.245 122.428 122.820 -0.245 0.000 2.594 209 A HA 0.832 5.153 4.320 0.000 0.000 0.296 209 A C -0.271 177.324 177.584 0.018 0.000 1.061 209 A CA 0.210 52.205 52.037 -0.070 0.000 0.689 209 A CB 0.797 19.791 19.000 -0.011 0.000 1.280 209 A HN 2.038 nan 8.150 nan 0.000 0.406 210 T N -0.737 113.870 114.554 0.089 0.000 2.922 210 T HA 0.727 5.077 4.350 0.000 0.000 0.281 210 T C 0.836 175.575 174.700 0.065 0.000 1.005 210 T CA -0.128 62.073 62.100 0.168 0.000 0.982 210 T CB 0.994 69.996 68.868 0.222 0.000 1.158 210 T HN 1.965 nan 8.240 nan 0.000 0.566 211 G N 0.766 109.623 108.800 0.094 0.000 2.187 211 G HA2 0.227 4.187 3.960 0.000 0.000 0.239 211 G HA3 0.227 4.187 3.960 0.000 0.000 0.239 211 G C -0.151 174.723 174.900 -0.043 0.000 1.200 211 G CA -0.089 45.025 45.100 0.023 0.000 0.888 211 G HN 0.943 nan 8.290 nan 0.000 0.482 212 D N 2.611 122.921 120.400 -0.149 0.000 2.304 212 D HA 0.235 4.875 4.640 0.000 0.000 0.250 212 D C -1.096 175.042 176.300 -0.270 0.000 1.107 212 D CA -2.001 51.866 54.000 -0.221 0.000 0.885 212 D CB 1.337 42.035 40.800 -0.170 0.000 1.192 212 D HN 0.047 nan 8.370 nan 0.000 0.436 213 P HA -0.203 nan 4.420 nan 0.000 0.217 213 P C 1.289 178.504 177.300 -0.142 0.000 1.148 213 P CA 1.731 64.427 63.100 -0.674 0.000 0.834 213 P CB -0.022 31.264 31.700 -0.690 0.000 0.783 214 S N -1.152 114.482 115.700 -0.110 0.000 2.440 214 S HA -0.122 4.348 4.470 0.000 0.000 0.238 214 S C 2.134 176.752 174.600 0.030 0.000 1.010 214 S CA 1.449 59.634 58.200 -0.025 0.000 0.972 214 S CB -1.746 61.436 63.200 -0.031 0.000 0.774 214 S HN 0.240 nan 8.310 nan 0.000 0.501 215 G N 0.640 109.469 108.800 0.049 0.000 2.650 215 G HA2 0.081 4.041 3.960 0.000 0.000 0.214 215 G HA3 0.081 4.041 3.960 0.000 0.000 0.214 215 G C 0.478 175.489 174.900 0.185 0.000 1.136 215 G CA 0.064 45.226 45.100 0.102 0.000 0.789 215 G HN 0.393 nan 8.290 nan 0.000 0.536 216 K N -0.540 120.017 120.400 0.262 0.000 3.069 216 K HA -0.133 4.187 4.320 0.000 0.000 0.267 216 K C -0.418 176.283 176.600 0.169 0.000 1.082 216 K CA 0.910 57.355 56.287 0.263 0.000 0.782 216 K CB -1.376 31.206 32.500 0.136 0.000 1.230 216 K HN 0.432 nan 8.250 nan 0.000 0.488 217 Q N 0.045 119.979 119.800 0.224 0.000 2.294 217 Q HA 0.267 4.607 4.340 0.000 0.000 0.264 217 Q C 0.776 176.673 176.000 -0.171 0.000 0.992 217 Q CA -0.316 55.474 55.803 -0.022 0.000 0.747 217 Q CB 1.422 30.171 28.738 0.017 0.000 1.262 217 Q HN 0.108 nan 8.270 nan 0.000 0.452 218 R N 0.828 120.966 120.500 -0.602 0.000 2.236 218 R HA 0.022 4.362 4.340 0.000 0.000 0.208 218 R C 0.701 176.757 176.300 -0.407 0.000 1.036 218 R CA 0.554 56.140 56.100 -0.857 0.000 1.001 218 R CB 0.411 30.102 30.300 -1.014 0.000 0.896 218 R HN 0.357 nan 8.270 nan 0.000 0.464 219 N N 0.783 119.276 118.700 -0.345 0.000 2.467 219 N HA 0.015 4.756 4.740 0.000 0.000 0.184 219 N C -0.001 175.505 175.510 -0.006 0.000 1.106 219 N CA 0.303 53.199 53.050 -0.257 0.000 0.892 219 N CB 0.445 38.729 38.487 -0.338 0.000 0.969 219 N HN 0.092 nan 8.380 nan 0.000 0.454 220 A N 0.413 123.228 122.820 -0.009 0.000 3.026 220 A HA 0.332 4.652 4.320 0.000 0.000 0.272 220 A C 0.498 178.197 177.584 0.193 0.000 1.782 220 A CA 0.194 52.291 52.037 0.101 0.000 1.451 220 A CB -0.551 18.545 19.000 0.160 0.000 1.081 220 A HN 0.078 nan 8.150 nan 0.000 0.611 221 T N 0.002 114.684 114.554 0.214 0.000 2.739 221 T HA 0.638 4.988 4.350 0.000 0.000 0.303 221 T C -1.476 173.305 174.700 0.136 0.000 1.389 221 T CA 0.024 62.253 62.100 0.215 0.000 1.001 221 T CB 1.298 70.317 68.868 0.251 0.000 1.436 221 T HN 0.846 nan 8.240 nan 0.000 0.500 222 E N -0.605 119.621 120.200 0.043 0.000 2.421 222 E HA 0.461 4.811 4.350 0.000 0.000 0.278 222 E C -1.342 175.096 176.600 -0.270 0.000 1.141 222 E CA -1.156 55.172 56.400 -0.120 0.000 0.880 222 E CB 0.368 29.988 29.700 -0.133 0.000 1.381 222 E HN 0.705 nan 8.360 nan 0.000 0.436 223 T N -1.484 112.888 114.554 -0.304 0.000 2.918 223 T HA 0.551 4.901 4.350 0.000 0.000 0.283 223 T C -0.506 173.883 174.700 -0.519 0.000 1.001 223 T CA -0.571 61.365 62.100 -0.273 0.000 1.041 223 T CB 0.649 69.449 68.868 -0.114 0.000 1.028 223 T HN 0.570 nan 8.240 nan 0.000 0.511 224 H N 0.049 119.119 119.070 0.001 0.000 2.651 224 H HA 0.373 4.929 4.556 0.000 0.000 0.252 224 H C -1.155 174.132 175.328 -0.067 0.000 1.365 224 H CA -0.787 55.239 56.048 -0.037 0.000 1.539 224 H CB 0.343 30.071 29.762 -0.056 0.000 1.621 224 H HN 0.549 nan 8.280 nan 0.000 0.526 225 D N 2.356 122.784 120.400 0.046 0.000 2.163 225 D HA 0.252 4.892 4.640 0.000 0.000 0.248 225 D C 0.173 176.473 176.300 -0.001 0.000 1.035 225 D CA -0.458 53.543 54.000 0.002 0.000 0.872 225 D CB 2.162 42.980 40.800 0.030 0.000 1.183 225 D HN 0.302 nan 8.370 nan 0.000 0.445 226 I N 2.996 123.485 120.570 -0.135 0.000 2.330 226 I HA 0.070 4.240 4.170 0.000 0.000 0.289 226 I C 1.032 177.229 176.117 0.134 0.000 1.001 226 I CA -0.503 60.706 61.300 -0.153 0.000 1.193 226 I CB 1.617 39.223 38.000 -0.657 0.000 1.345 226 I HN 0.201 nan 8.210 nan 0.000 0.461 227 L N 4.005 125.380 121.223 0.253 0.000 2.202 227 L HA 0.122 4.462 4.340 0.000 0.000 0.205 227 L C 1.020 178.119 176.870 0.382 0.000 1.083 227 L CA 0.980 56.003 54.840 0.305 0.000 0.790 227 L CB -0.900 41.260 42.059 0.167 0.000 0.942 227 L HN 0.766 nan 8.230 nan 0.000 0.452 228 S N -2.992 112.955 115.700 0.412 0.000 2.588 228 S HA 0.560 5.031 4.470 0.000 0.000 0.269 228 S C -2.013 172.971 174.600 0.640 0.000 1.157 228 S CA -0.722 57.675 58.200 0.329 0.000 0.824 228 S CB 2.526 65.844 63.200 0.197 0.000 1.126 228 S HN 0.132 nan 8.310 nan 0.000 0.464 229 W N 1.925 123.476 121.300 0.418 0.000 3.827 229 W HA 0.621 5.281 4.660 0.000 0.000 0.307 229 W C -1.568 175.271 176.519 0.534 0.000 1.204 229 W CA -0.219 57.488 57.345 0.604 0.000 1.250 229 W CB 1.233 31.199 29.460 0.843 0.000 1.281 229 W HN 1.272 nan 8.180 nan 0.000 0.494 230 S N 5.093 121.001 115.700 0.347 0.000 2.542 230 S HA 0.885 5.355 4.470 0.000 0.000 0.293 230 S C -1.571 172.892 174.600 -0.227 0.000 1.089 230 S CA -0.571 57.574 58.200 -0.093 0.000 0.961 230 S CB 2.542 65.724 63.200 -0.030 0.000 1.062 230 S HN 0.642 nan 8.310 nan 0.000 0.483 231 F N 1.219 120.646 119.950 -0.872 0.000 2.599 231 F HA 0.774 5.301 4.527 0.000 0.000 0.311 231 F C -0.773 174.659 175.800 -0.613 0.000 1.076 231 F CA -0.142 57.385 58.000 -0.789 0.000 0.937 231 F CB 2.228 40.375 39.000 -1.421 0.000 1.282 231 F HN 0.863 nan 8.300 nan 0.000 0.460 232 S N 3.655 118.684 115.700 -1.119 0.000 2.616 232 S HA 0.799 5.269 4.470 0.000 0.000 0.276 232 S C -1.743 172.517 174.600 -0.566 0.000 1.159 232 S CA -0.073 57.764 58.200 -0.605 0.000 1.000 232 S CB 0.570 63.568 63.200 -0.336 0.000 1.117 232 S HN 1.258 nan 8.310 nan 0.000 0.464 233 A N 3.149 125.822 122.820 -0.244 0.000 2.374 233 A HA 0.903 5.223 4.320 0.000 0.000 0.317 233 A C -0.430 177.194 177.584 0.068 0.000 1.094 233 A CA -0.718 51.322 52.037 0.005 0.000 0.765 233 A CB 1.821 20.954 19.000 0.221 0.000 1.268 233 A HN 0.836 nan 8.150 nan 0.000 0.438 234 S N 1.426 117.189 115.700 0.105 0.000 2.659 234 S HA 0.478 4.949 4.470 0.000 0.000 0.312 234 S C -0.960 173.711 174.600 0.117 0.000 1.114 234 S CA -0.298 57.954 58.200 0.086 0.000 1.063 234 S CB 0.869 64.102 63.200 0.053 0.000 0.996 234 S HN 0.603 nan 8.310 nan 0.000 0.478 235 L N 5.701 126.988 121.223 0.107 0.000 2.313 235 L HA 0.404 4.744 4.340 0.000 0.000 0.273 235 L C -2.191 174.731 176.870 0.086 0.000 1.028 235 L CA -2.283 52.626 54.840 0.115 0.000 0.871 235 L CB 1.410 43.538 42.059 0.115 0.000 1.242 235 L HN 0.369 nan 8.230 nan 0.000 0.434 236 P HA 0.164 nan 4.420 nan 0.000 0.264 236 P C 0.279 177.616 177.300 0.062 0.000 1.236 236 P CA 0.680 63.817 63.100 0.062 0.000 0.811 236 P CB 0.557 32.291 31.700 0.057 0.000 0.840 237 G N 0.000 108.830 108.800 0.051 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.128 45.100 0.046 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925