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 2d3s_1_A 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 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.528 32.500 0.046 0.000 1.064 2 T N 1.576 116.155 114.554 0.042 0.000 2.932 2 T HA 0.872 5.222 4.350 0.000 0.000 0.289 2 T C -0.619 174.113 174.700 0.054 0.000 1.039 2 T CA -0.693 61.432 62.100 0.041 0.000 1.024 2 T CB 1.079 69.956 68.868 0.015 0.000 1.090 2 T HN 0.723 nan 8.240 nan 0.000 0.496 3 I N 2.096 122.705 120.570 0.065 0.000 2.692 3 I HA 0.621 4.791 4.170 0.000 0.000 0.293 3 I C -1.215 174.942 176.117 0.067 0.000 1.200 3 I CA -0.245 61.116 61.300 0.101 0.000 1.036 3 I CB 1.678 39.783 38.000 0.175 0.000 1.258 3 I HN 0.819 nan 8.210 nan 0.000 0.421 4 S N 6.124 121.853 115.700 0.048 0.000 2.547 4 S HA 0.796 5.266 4.470 0.000 0.000 0.270 4 S C -1.154 173.428 174.600 -0.029 0.000 1.150 4 S CA -0.668 57.486 58.200 -0.075 0.000 0.850 4 S CB 1.805 64.929 63.200 -0.125 0.000 1.118 4 S HN 0.670 nan 8.310 nan 0.000 0.461 5 F N -0.220 119.588 119.950 -0.237 0.000 2.645 5 F HA 0.876 5.404 4.527 0.000 0.000 0.310 5 F C -1.086 174.480 175.800 -0.391 0.000 1.102 5 F CA -0.878 56.895 58.000 -0.378 0.000 0.952 5 F CB 1.366 40.016 39.000 -0.585 0.000 1.326 5 F HN 0.782 nan 8.300 nan 0.000 0.456 6 N N 0.715 119.278 118.700 -0.228 0.000 2.287 6 N HA 0.642 5.382 4.740 0.000 0.000 0.289 6 N C -2.355 172.945 175.510 -0.351 0.000 1.066 6 N CA -0.552 52.375 53.050 -0.206 0.000 0.841 6 N CB 1.763 40.163 38.487 -0.145 0.000 1.599 6 N HN 0.626 nan 8.380 nan 0.000 0.476 7 F N 2.072 122.015 119.950 -0.012 0.000 2.610 7 F HA 0.422 4.949 4.527 0.000 0.000 0.355 7 F C 1.146 176.796 175.800 -0.249 0.000 1.140 7 F CA -0.683 57.208 58.000 -0.180 0.000 1.037 7 F CB 1.345 40.164 39.000 -0.302 0.000 1.287 7 F HN 0.585 nan 8.300 nan 0.000 0.457 8 N N 1.238 119.900 118.700 -0.063 0.000 2.331 8 N HA -0.083 4.657 4.740 0.000 0.000 0.180 8 N C 0.405 175.843 175.510 -0.119 0.000 1.019 8 N CA 0.536 53.549 53.050 -0.061 0.000 0.881 8 N CB 0.253 38.714 38.487 -0.043 0.000 0.972 8 N HN 0.562 nan 8.380 nan 0.000 0.435 9 Q N -0.441 119.211 119.800 -0.247 0.000 2.737 9 Q HA 0.245 4.585 4.340 0.000 0.000 0.307 9 Q C -1.821 173.881 176.000 -0.498 0.000 0.905 9 Q CA -0.638 55.004 55.803 -0.269 0.000 0.753 9 Q CB 0.751 29.461 28.738 -0.046 0.000 1.463 9 Q HN -0.076 nan 8.270 nan 0.000 0.455 10 F N 0.543 120.528 119.950 0.058 0.000 2.493 10 F HA 0.488 5.015 4.527 0.000 0.000 0.329 10 F C 0.024 175.902 175.800 0.131 0.000 1.126 10 F CA -0.514 57.505 58.000 0.033 0.000 0.937 10 F CB 1.770 40.763 39.000 -0.011 0.000 1.146 10 F HN 0.433 nan 8.300 nan 0.000 0.442 11 H N 1.553 120.774 119.070 0.252 0.000 2.472 11 H HA 0.289 4.845 4.556 0.000 0.000 0.335 11 H C -0.447 174.966 175.328 0.142 0.000 1.136 11 H CA -1.107 55.040 56.048 0.166 0.000 1.264 11 H CB 1.242 31.087 29.762 0.138 0.000 1.486 11 H HN 0.535 nan 8.280 nan 0.000 0.517 12 Q N 2.185 122.118 119.800 0.222 0.000 2.330 12 Q HA -0.047 4.293 4.340 0.000 0.000 0.279 12 Q C -0.085 175.988 176.000 0.121 0.000 1.024 12 Q CA -0.047 55.835 55.803 0.131 0.000 0.900 12 Q CB 0.348 29.133 28.738 0.080 0.000 1.221 12 Q HN 0.645 nan 8.270 nan 0.000 0.396 13 N N 2.033 120.789 118.700 0.094 0.000 2.726 13 N HA -0.166 4.575 4.740 0.000 0.000 0.253 13 N C -1.121 174.454 175.510 0.108 0.000 1.059 13 N CA 0.656 53.753 53.050 0.078 0.000 0.701 13 N CB -0.594 37.928 38.487 0.058 0.000 0.899 13 N HN 0.605 nan 8.380 nan 0.000 0.548 14 E N 0.772 121.050 120.200 0.128 0.000 2.152 14 E HA 0.423 4.773 4.350 0.000 0.000 0.285 14 E C 1.175 177.840 176.600 0.109 0.000 1.043 14 E CA 0.482 56.982 56.400 0.167 0.000 0.839 14 E CB 0.617 30.451 29.700 0.223 0.000 1.069 14 E HN 0.377 nan 8.360 nan 0.000 0.399 15 E N 4.425 124.680 120.200 0.091 0.000 2.338 15 E HA -0.165 4.185 4.350 0.000 0.000 0.197 15 E C 1.171 177.769 176.600 -0.004 0.000 1.007 15 E CA 1.139 57.559 56.400 0.033 0.000 0.849 15 E CB -0.488 29.225 29.700 0.022 0.000 0.774 15 E HN 0.606 nan 8.360 nan 0.000 0.506 16 Q N -1.078 118.756 119.800 0.057 0.000 2.424 16 Q HA 0.267 4.607 4.340 0.000 0.000 0.204 16 Q C 0.472 176.452 176.000 -0.034 0.000 0.933 16 Q CA 0.168 55.968 55.803 -0.005 0.000 0.929 16 Q CB 0.440 29.319 28.738 0.235 0.000 1.037 16 Q HN 0.464 nan 8.270 nan 0.000 0.511 17 L N 0.514 121.763 121.223 0.043 0.000 2.330 17 L HA 0.421 4.761 4.340 0.000 0.000 0.271 17 L C -0.123 176.733 176.870 -0.024 0.000 1.013 17 L CA -0.563 54.289 54.840 0.019 0.000 0.816 17 L CB 1.716 43.787 42.059 0.019 0.000 1.287 17 L HN -0.254 nan 8.230 nan 0.000 0.435 18 K N 2.484 122.867 120.400 -0.028 0.000 2.425 18 K HA 0.481 4.801 4.320 0.000 0.000 0.259 18 K C -1.445 175.143 176.600 -0.020 0.000 0.978 18 K CA -0.700 55.566 56.287 -0.036 0.000 0.883 18 K CB 1.134 33.601 32.500 -0.055 0.000 1.110 18 K HN 0.260 nan 8.250 nan 0.000 0.436 19 L N 3.487 124.697 121.223 -0.021 0.000 2.307 19 L HA 0.389 4.729 4.340 0.000 0.000 0.282 19 L C -0.220 176.640 176.870 -0.016 0.000 1.051 19 L CA 0.087 54.914 54.840 -0.022 0.000 0.804 19 L CB 1.531 43.574 42.059 -0.027 0.000 1.197 19 L HN 0.598 nan 8.230 nan 0.000 0.431 20 Q N 3.037 122.830 119.800 -0.012 0.000 2.397 20 Q HA 0.639 4.979 4.340 0.000 0.000 0.275 20 Q C -0.344 175.649 176.000 -0.012 0.000 1.090 20 Q CA -0.984 54.813 55.803 -0.010 0.000 0.809 20 Q CB 2.538 31.275 28.738 -0.001 0.000 1.362 20 Q HN 0.404 nan 8.270 nan 0.000 0.431 21 R N 0.571 121.063 120.500 -0.013 0.000 3.835 21 R HA -0.221 4.119 4.340 0.000 0.000 0.455 21 R C 0.323 176.615 176.300 -0.012 0.000 0.241 21 R CA 1.714 57.805 56.100 -0.015 0.000 1.439 21 R CB -1.534 28.756 30.300 -0.017 0.000 0.987 21 R HN 0.870 nan 8.270 nan 0.000 0.570 22 D N 1.592 121.986 120.400 -0.010 0.000 2.371 22 D HA 0.159 4.799 4.640 0.000 0.000 0.221 22 D C 0.550 176.846 176.300 -0.007 0.000 0.986 22 D CA 1.002 55.001 54.000 -0.003 0.000 0.899 22 D CB -0.315 40.490 40.800 0.008 0.000 0.902 22 D HN 0.573 nan 8.370 nan 0.000 0.530 23 A N 0.842 123.651 122.820 -0.018 0.000 2.565 23 A HA 0.266 4.586 4.320 0.000 0.000 0.237 23 A C 0.518 178.080 177.584 -0.036 0.000 1.053 23 A CA 0.454 52.469 52.037 -0.036 0.000 0.755 23 A CB 0.211 19.182 19.000 -0.048 0.000 0.980 23 A HN 0.042 nan 8.150 nan 0.000 0.506 24 R N 0.703 121.174 120.500 -0.048 0.000 2.680 24 R HA 0.600 4.940 4.340 0.000 0.000 0.269 24 R C -1.590 174.681 176.300 -0.048 0.000 1.026 24 R CA -0.549 55.531 56.100 -0.034 0.000 0.889 24 R CB 1.066 31.360 30.300 -0.010 0.000 1.241 24 R HN 0.646 nan 8.270 nan 0.000 0.463 25 I N 2.705 123.262 120.570 -0.021 0.000 2.321 25 I HA 0.319 4.489 4.170 0.000 0.000 0.291 25 I C 0.483 176.624 176.117 0.040 0.000 0.998 25 I CA -0.576 60.726 61.300 0.004 0.000 1.227 25 I CB 1.743 39.772 38.000 0.050 0.000 1.368 25 I HN 0.736 nan 8.210 nan 0.000 0.466 26 S N 3.451 119.180 115.700 0.048 0.000 2.608 26 S HA 0.104 4.574 4.470 0.000 0.000 0.261 26 S C 1.293 175.938 174.600 0.075 0.000 1.314 26 S CA -0.098 58.134 58.200 0.054 0.000 0.992 26 S CB 1.328 64.558 63.200 0.050 0.000 0.935 26 S HN 0.729 nan 8.310 nan 0.000 0.564 27 S N 0.725 116.461 115.700 0.060 0.000 2.447 27 S HA -0.075 4.395 4.470 0.000 0.000 0.233 27 S C 0.779 175.424 174.600 0.075 0.000 1.006 27 S CA 0.889 59.125 58.200 0.061 0.000 0.957 27 S CB -0.909 62.316 63.200 0.042 0.000 0.773 27 S HN 0.780 nan 8.310 nan 0.000 0.507 28 N N 1.844 120.591 118.700 0.078 0.000 2.322 28 N HA 0.436 5.176 4.740 0.000 0.000 0.216 28 N C 0.646 176.229 175.510 0.121 0.000 1.144 28 N CA 0.678 53.780 53.050 0.086 0.000 0.830 28 N CB 0.107 38.634 38.487 0.067 0.000 1.034 28 N HN 0.602 nan 8.380 nan 0.000 0.484 29 S N -1.064 114.732 115.700 0.159 0.000 3.490 29 S HA -0.158 4.312 4.470 0.000 0.000 0.301 29 S C 0.304 175.067 174.600 0.272 0.000 1.233 29 S CA 1.016 59.350 58.200 0.224 0.000 0.914 29 S CB -2.389 nan 63.200 nan 0.000 1.047 29 S HN 0.416 nan 8.310 nan 0.000 0.602 30 V N -1.395 118.637 119.914 0.197 0.000 2.547 30 V HA 0.925 5.045 4.120 0.000 0.000 0.299 30 V C 0.116 176.231 176.094 0.035 0.000 1.040 30 V CA -1.224 61.182 62.300 0.176 0.000 0.913 30 V CB 1.776 33.658 31.823 0.099 0.000 0.992 30 V HN 1.184 nan 8.190 nan 0.000 0.449 31 L N 4.122 125.247 121.223 -0.163 0.000 2.295 31 L HA 0.513 4.853 4.340 0.000 0.000 0.288 31 L C 0.192 176.923 176.870 -0.232 0.000 1.079 31 L CA 0.345 54.940 54.840 -0.410 0.000 0.830 31 L CB 0.191 41.651 42.059 -0.999 0.000 1.200 31 L HN 0.848 nan 8.230 nan 0.000 0.438 32 E N 5.846 125.967 120.200 -0.132 0.000 2.046 32 E HA 0.147 4.497 4.350 0.000 0.000 0.279 32 E C 0.721 177.282 176.600 -0.066 0.000 0.989 32 E CA -0.217 56.142 56.400 -0.068 0.000 0.798 32 E CB 1.150 30.836 29.700 -0.023 0.000 1.086 32 E HN 0.734 nan 8.360 nan 0.000 0.399 33 L N 1.777 122.965 121.223 -0.058 0.000 2.056 33 L HA -0.074 4.266 4.340 0.000 0.000 0.207 33 L C 1.399 178.278 176.870 0.016 0.000 1.078 33 L CA 1.075 55.890 54.840 -0.041 0.000 0.749 33 L CB -0.414 41.617 42.059 -0.046 0.000 0.901 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 T N -2.930 111.672 114.554 0.081 0.000 2.918 34 T HA 0.280 4.630 4.350 0.000 0.000 0.286 34 T C -0.259 174.487 174.700 0.077 0.000 1.026 34 T CA -0.945 61.218 62.100 0.105 0.000 1.031 34 T CB 2.155 71.161 68.868 0.230 0.000 1.046 34 T HN -0.075 nan 8.240 nan 0.000 0.479 35 K N 0.839 121.281 120.400 0.070 0.000 2.504 35 K HA 0.237 4.557 4.320 0.000 0.000 0.278 35 K C -0.923 175.718 176.600 0.068 0.000 1.025 35 K CA -0.086 56.238 56.287 0.063 0.000 1.093 35 K CB 0.060 32.602 32.500 0.069 0.000 0.873 35 K HN 0.519 nan 8.250 nan 0.000 0.483 36 V N 6.529 126.473 119.914 0.050 0.000 2.462 36 V HA 0.302 4.423 4.120 0.000 0.000 0.288 36 V C -1.053 175.067 176.094 0.043 0.000 1.020 36 V CA -0.703 61.624 62.300 0.045 0.000 0.857 36 V CB 1.581 33.419 31.823 0.025 0.000 1.013 36 V HN 0.514 nan 8.190 nan 0.000 0.431 37 V N 3.296 123.242 119.914 0.054 0.000 2.398 37 V HA 0.762 4.882 4.120 0.000 0.000 0.286 37 V C 0.577 176.697 176.094 0.043 0.000 1.026 37 V CA 0.212 62.540 62.300 0.047 0.000 0.868 37 V CB 0.708 32.563 31.823 0.054 0.000 0.982 37 V HN 2.046 nan 8.190 nan 0.000 0.443 38 N N 2.299 121.019 118.700 0.033 0.000 2.725 38 N HA 0.032 4.773 4.740 0.000 0.000 0.251 38 N C 1.894 177.419 175.510 0.026 0.000 1.031 38 N CA 1.501 54.569 53.050 0.029 0.000 0.720 38 N CB -1.665 36.840 38.487 0.030 0.000 0.930 38 N HN 2.891 nan 8.380 nan 0.000 0.543 39 G N -3.428 105.385 108.800 0.021 0.000 2.175 39 G HA2 0.056 4.016 3.960 0.000 0.000 0.265 39 G HA3 0.056 4.016 3.960 0.000 0.000 0.265 39 G C 0.284 175.186 174.900 0.002 0.000 0.979 39 G CA 1.024 46.129 45.100 0.009 0.000 0.663 39 G HN 1.903 nan 8.290 nan 0.000 0.533 40 V N 2.276 122.207 119.914 0.028 0.000 2.487 40 V HA 0.577 4.698 4.120 0.000 0.000 0.298 40 V C -1.760 174.378 176.094 0.073 0.000 1.028 40 V CA -1.691 60.638 62.300 0.047 0.000 0.860 40 V CB 2.322 34.217 31.823 0.119 0.000 0.991 40 V HN 0.163 nan 8.190 nan 0.000 0.427 41 P HA 0.300 nan 4.420 nan 0.000 0.278 41 P C -0.444 176.966 177.300 0.185 0.000 1.238 41 P CA 0.015 63.171 63.100 0.093 0.000 0.794 41 P CB 1.193 32.914 31.700 0.035 0.000 0.955 42 T N -0.797 113.868 114.554 0.185 0.000 2.942 42 T HA 0.599 4.949 4.350 0.000 0.000 0.289 42 T C 0.140 175.041 174.700 0.335 0.000 1.044 42 T CA -0.724 61.526 62.100 0.251 0.000 1.023 42 T CB 0.953 69.967 68.868 0.242 0.000 1.123 42 T HN 0.528 nan 8.240 nan 0.000 0.512 43 W N 1.223 122.554 121.300 0.051 0.000 1.916 43 W HA 0.471 5.131 4.660 0.000 0.000 0.403 43 W C 0.332 176.864 176.519 0.021 0.000 1.711 43 W CA -1.309 56.056 57.345 0.033 0.000 1.879 43 W CB -1.462 28.002 29.460 0.008 0.000 1.359 43 W HN 0.894 nan 8.180 nan 0.000 0.718 44 N N 0.131 118.699 118.700 -0.220 0.000 2.714 44 N HA -0.244 4.496 4.740 0.000 0.000 0.252 44 N C -1.292 174.123 175.510 -0.158 0.000 1.014 44 N CA 1.256 54.063 53.050 -0.406 0.000 0.735 44 N CB -1.232 36.737 38.487 -0.864 0.000 0.924 44 N HN 0.731 nan 8.380 nan 0.000 0.540 45 S N -0.424 115.252 115.700 -0.040 0.000 2.526 45 S HA 0.833 5.303 4.470 0.000 0.000 0.293 45 S C -0.847 173.755 174.600 0.004 0.000 1.092 45 S CA 0.016 58.218 58.200 0.003 0.000 0.980 45 S CB 1.571 64.809 63.200 0.064 0.000 1.048 45 S HN 0.260 nan 8.310 nan 0.000 0.483 46 T N 2.335 116.885 114.554 -0.007 0.000 2.993 46 T HA 0.753 5.103 4.350 0.000 0.000 0.312 46 T C -0.438 174.254 174.700 -0.013 0.000 1.115 46 T CA -0.714 61.378 62.100 -0.014 0.000 1.027 46 T CB 1.609 70.460 68.868 -0.028 0.000 1.116 46 T HN 0.951 nan 8.240 nan 0.000 0.464 47 G N 1.728 110.517 108.800 -0.019 0.000 2.742 47 G HA2 0.727 4.687 3.960 0.000 0.000 0.296 47 G HA3 0.727 4.687 3.960 0.000 0.000 0.296 47 G C -1.680 173.207 174.900 -0.023 0.000 1.436 47 G CA -0.883 44.206 45.100 -0.019 0.000 0.928 47 G HN 0.638 nan 8.290 nan 0.000 0.520 48 R N -0.529 119.966 120.500 -0.008 0.000 2.808 48 R HA 0.855 5.195 4.340 0.000 0.000 0.272 48 R C -0.942 175.374 176.300 0.028 0.000 0.995 48 R CA -0.857 55.262 56.100 0.032 0.000 0.917 48 R CB 2.671 33.008 30.300 0.062 0.000 1.217 48 R HN 0.896 nan 8.270 nan 0.000 0.471 49 A N 2.196 125.054 122.820 0.064 0.000 2.429 49 A HA 0.580 4.900 4.320 0.000 0.000 0.289 49 A C -1.575 176.048 177.584 0.065 0.000 1.043 49 A CA -0.646 51.410 52.037 0.031 0.000 0.722 49 A CB 1.097 20.074 19.000 -0.038 0.000 1.243 49 A HN 0.313 nan 8.150 nan 0.000 0.415 50 L N 1.516 122.768 121.223 0.048 0.000 2.341 50 L HA 0.437 4.777 4.340 0.000 0.000 0.267 50 L C -0.340 176.597 176.870 0.112 0.000 1.009 50 L CA -0.678 54.182 54.840 0.033 0.000 0.819 50 L CB 1.211 43.237 42.059 -0.055 0.000 1.323 50 L HN 0.808 nan 8.230 nan 0.000 0.425 51 Y N 1.349 121.664 120.300 0.025 0.000 2.544 51 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 51 Y C 1.352 177.166 175.900 -0.144 0.000 1.136 51 Y CA 0.264 58.290 58.100 -0.124 0.000 1.417 51 Y CB 1.254 39.484 38.460 -0.384 0.000 1.229 51 Y HN 0.791 nan 8.280 nan 0.000 0.532 52 A N 5.491 127.950 122.820 -0.602 0.000 1.958 52 A HA -0.168 4.152 4.320 0.000 0.000 0.221 52 A C 0.959 178.278 177.584 -0.441 0.000 1.178 52 A CA 1.488 53.247 52.037 -0.464 0.000 0.642 52 A CB -0.452 18.302 19.000 -0.410 0.000 0.816 52 A HN 0.551 nan 8.150 nan 0.000 0.453 53 K N 0.191 120.192 120.400 -0.665 0.000 2.130 53 K HA 0.410 4.730 4.320 0.000 0.000 0.268 53 K C -2.831 173.718 176.600 -0.085 0.000 0.983 53 K CA -2.680 53.429 56.287 -0.296 0.000 0.893 53 K CB 0.799 33.167 32.500 -0.221 0.000 1.066 53 K HN 0.192 nan 8.250 nan 0.000 0.450 54 P HA 0.100 nan 4.420 nan 0.000 0.275 54 P C -0.362 176.958 177.300 0.034 0.000 1.228 54 P CA -0.466 62.621 63.100 -0.022 0.000 0.786 54 P CB 0.893 32.567 31.700 -0.043 0.000 0.927 55 V N 0.215 120.149 119.914 0.033 0.000 2.628 55 V HA 0.455 4.575 4.120 0.000 0.000 0.306 55 V C -0.252 175.878 176.094 0.061 0.000 1.045 55 V CA -1.059 61.287 62.300 0.077 0.000 0.905 55 V CB 1.554 33.438 31.823 0.101 0.000 0.997 55 V HN 0.557 nan 8.190 nan 0.000 0.436 56 Q N 2.637 122.481 119.800 0.073 0.000 2.337 56 Q HA 0.430 4.770 4.340 0.000 0.000 0.255 56 Q C 0.547 176.621 176.000 0.123 0.000 0.997 56 Q CA -0.225 55.609 55.803 0.051 0.000 0.925 56 Q CB 1.711 30.460 28.738 0.019 0.000 1.212 56 Q HN 1.026 nan 8.270 nan 0.000 0.436 57 V N 2.902 122.914 119.914 0.164 0.000 3.235 57 V HA 0.263 4.383 4.120 0.000 0.000 0.259 57 V C 0.275 176.616 176.094 0.412 0.000 1.133 57 V CA 0.014 62.485 62.300 0.285 0.000 1.128 57 V CB -0.863 31.137 31.823 0.295 0.000 0.757 57 V HN 0.729 nan 8.190 nan 0.000 0.469 58 W N -0.396 120.960 121.300 0.092 0.000 3.066 58 W HA 0.692 5.352 4.660 0.000 0.000 0.330 58 W C -2.511 174.047 176.519 0.065 0.000 1.253 58 W CA -1.121 56.276 57.345 0.086 0.000 1.187 58 W CB 1.418 30.930 29.460 0.087 0.000 1.434 58 W HN 0.059 nan 8.180 nan 0.000 0.572 59 D N 0.688 121.195 120.400 0.177 0.000 2.593 59 D HA 0.334 4.974 4.640 0.000 0.000 0.251 59 D C 1.063 177.388 176.300 0.041 0.000 1.140 59 D CA -0.179 53.785 54.000 -0.059 0.000 0.855 59 D CB 2.227 43.044 40.800 0.028 0.000 1.267 59 D HN 0.371 nan 8.370 nan 0.000 0.532 60 S N 1.531 117.085 115.700 -0.244 0.000 2.447 60 S HA -0.136 4.334 4.470 0.000 0.000 0.233 60 S C 1.608 176.258 174.600 0.082 0.000 1.006 60 S CA 0.905 59.112 58.200 0.011 0.000 0.957 60 S CB -0.216 62.892 63.200 -0.153 0.000 0.773 60 S HN 0.486 nan 8.310 nan 0.000 0.507 61 T N 2.317 116.885 114.554 0.022 0.000 2.821 61 T HA -0.042 4.309 4.350 0.000 0.000 0.267 61 T C 2.059 176.798 174.700 0.065 0.000 1.046 61 T CA 1.870 63.991 62.100 0.035 0.000 1.139 61 T CB -0.530 68.344 68.868 0.010 0.000 0.871 61 T HN 0.864 nan 8.240 nan 0.000 0.454 62 T N -2.315 112.291 114.554 0.088 0.000 2.971 62 T HA 0.450 4.800 4.350 0.000 0.000 0.252 62 T C 1.833 176.611 174.700 0.131 0.000 1.022 62 T CA 0.834 62.990 62.100 0.094 0.000 0.980 62 T CB 0.291 69.208 68.868 0.082 0.000 1.044 62 T HN 0.444 nan 8.240 nan 0.000 0.501 63 G N 1.784 110.708 108.800 0.206 0.000 2.184 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 63 G C -0.034 175.004 174.900 0.230 0.000 0.975 63 G CA 0.097 45.346 45.100 0.249 0.000 0.642 63 G HN 0.694 nan 8.290 nan 0.000 0.536 64 N N -0.388 118.437 118.700 0.209 0.000 2.479 64 N HA 0.418 5.158 4.740 0.000 0.000 0.257 64 N C -0.103 175.564 175.510 0.261 0.000 1.232 64 N CA 0.129 53.289 53.050 0.183 0.000 0.920 64 N CB 1.201 39.771 38.487 0.139 0.000 1.105 64 N HN 0.110 nan 8.380 nan 0.000 0.444 65 V N 1.083 121.129 119.914 0.220 0.000 2.715 65 V HA 0.556 4.676 4.120 0.000 0.000 0.310 65 V C 0.077 176.330 176.094 0.265 0.000 1.054 65 V CA -0.926 61.541 62.300 0.278 0.000 0.928 65 V CB 1.629 33.590 31.823 0.230 0.000 1.007 65 V HN 0.762 nan 8.190 nan 0.000 0.437 66 A N 2.752 125.763 122.820 0.319 0.000 2.371 66 A HA 0.689 5.009 4.320 0.000 0.000 0.257 66 A C 0.300 178.108 177.584 0.373 0.000 1.089 66 A CA -0.083 52.137 52.037 0.305 0.000 0.794 66 A CB 0.464 19.655 19.000 0.318 0.000 1.029 66 A HN 0.751 nan 8.150 nan 0.000 0.488 67 S N -0.068 115.786 115.700 0.257 0.000 2.593 67 S HA 0.834 5.304 4.470 0.000 0.000 0.297 67 S C -0.777 173.952 174.600 0.214 0.000 1.112 67 S CA -0.270 58.035 58.200 0.175 0.000 1.043 67 S CB 0.848 64.064 63.200 0.027 0.000 1.054 67 S HN 0.918 nan 8.310 nan 0.000 0.516 68 F N -0.164 119.825 119.950 0.066 0.000 2.711 68 F HA 0.806 5.333 4.527 0.000 0.000 0.313 68 F C -1.051 174.642 175.800 -0.178 0.000 1.141 68 F CA -0.990 56.928 58.000 -0.137 0.000 0.941 68 F CB 1.275 40.170 39.000 -0.176 0.000 1.349 68 F HN 0.536 nan 8.300 nan 0.000 0.464 69 E N 0.564 120.754 120.200 -0.017 0.000 2.321 69 E HA 0.538 4.889 4.350 0.000 0.000 0.278 69 E C -1.976 174.555 176.600 -0.114 0.000 0.902 69 E CA -0.651 55.704 56.400 -0.075 0.000 0.758 69 E CB 2.471 32.086 29.700 -0.142 0.000 1.213 69 E HN 0.938 nan 8.360 nan 0.000 0.426 70 T N 2.972 117.542 114.554 0.027 0.000 2.933 70 T HA 0.591 4.941 4.350 0.000 0.000 0.305 70 T C -1.471 173.333 174.700 0.173 0.000 1.092 70 T CA -0.561 61.614 62.100 0.125 0.000 1.008 70 T CB 0.928 69.968 68.868 0.287 0.000 1.102 70 T HN 0.461 nan 8.240 nan 0.000 0.469 71 R N 2.662 123.332 120.500 0.284 0.000 2.628 71 R HA 0.798 5.138 4.340 0.000 0.000 0.288 71 R C -1.297 175.308 176.300 0.508 0.000 0.980 71 R CA -0.757 55.466 56.100 0.206 0.000 0.891 71 R CB 1.710 32.055 30.300 0.074 0.000 1.188 71 R HN 0.634 nan 8.270 nan 0.000 0.450 72 F N -2.015 118.074 119.950 0.233 0.000 2.713 72 F HA 0.651 5.178 4.527 0.000 0.000 0.311 72 F C -1.206 174.654 175.800 0.100 0.000 1.141 72 F CA -1.016 57.146 58.000 0.270 0.000 0.939 72 F CB 1.671 40.891 39.000 0.367 0.000 1.325 72 F HN 0.213 nan 8.300 nan 0.000 0.453 73 S N 1.593 117.475 115.700 0.304 0.000 2.482 73 S HA 0.821 5.292 4.470 0.000 0.000 0.303 73 S C -1.272 173.448 174.600 0.199 0.000 1.091 73 S CA -0.596 57.645 58.200 0.068 0.000 1.057 73 S CB 1.453 64.674 63.200 0.036 0.000 1.031 73 S HN 0.745 nan 8.310 nan 0.000 0.485 74 F N -0.297 119.668 119.950 0.025 0.000 2.629 74 F HA 0.901 5.428 4.527 0.000 0.000 0.316 74 F C -0.534 175.274 175.800 0.014 0.000 1.081 74 F CA -1.139 56.867 58.000 0.010 0.000 0.954 74 F CB 1.359 40.353 39.000 -0.008 0.000 1.337 74 F HN 0.436 nan 8.300 nan 0.000 0.474 75 S N 1.632 117.593 115.700 0.435 0.000 2.619 75 S HA 0.735 5.205 4.470 0.000 0.000 0.280 75 S C -1.474 173.315 174.600 0.315 0.000 1.150 75 S CA -0.541 57.841 58.200 0.304 0.000 0.978 75 S CB 0.749 64.028 63.200 0.133 0.000 1.041 75 S HN 0.665 nan 8.310 nan 0.000 0.485 76 I N 4.529 125.296 120.570 0.328 0.000 2.382 76 I HA 0.453 4.623 4.170 0.000 0.000 0.285 76 I C 0.109 176.275 176.117 0.081 0.000 1.007 76 I CA -0.534 60.866 61.300 0.167 0.000 1.142 76 I CB 1.426 39.579 38.000 0.254 0.000 1.289 76 I HN 0.456 nan 8.210 nan 0.000 0.453 77 R N 5.918 126.410 120.500 -0.013 0.000 2.294 77 R HA 0.409 4.749 4.340 0.000 0.000 0.319 77 R C -0.789 175.460 176.300 -0.084 0.000 0.984 77 R CA -0.442 55.634 56.100 -0.040 0.000 0.861 77 R CB 0.981 31.247 30.300 -0.056 0.000 1.104 77 R HN 0.561 nan 8.270 nan 0.000 0.451 78 Q N 5.380 125.136 119.800 -0.073 0.000 2.508 78 Q HA 0.213 4.553 4.340 0.000 0.000 0.247 78 Q C -1.940 173.962 176.000 -0.164 0.000 1.047 78 Q CA -1.861 53.889 55.803 -0.088 0.000 0.783 78 Q CB 2.016 30.747 28.738 -0.013 0.000 1.172 78 Q HN 0.531 nan 8.270 nan 0.000 0.515 79 P HA -0.119 nan 4.420 nan 0.000 0.216 79 P C -0.476 176.511 177.300 -0.523 0.000 1.153 79 P CA 1.088 63.847 63.100 -0.569 0.000 0.848 79 P CB 0.312 31.404 31.700 -1.012 0.000 0.787 80 F N -0.071 119.874 119.950 -0.009 0.000 2.293 80 F HA 0.321 4.848 4.527 0.000 0.000 0.370 80 F C -1.276 174.520 175.800 -0.007 0.000 1.090 80 F CA -2.701 55.288 58.000 -0.018 0.000 1.133 80 F CB 0.349 39.328 39.000 -0.034 0.000 1.360 80 F HN -0.028 nan 8.300 nan 0.000 0.489 81 P HA -0.090 nan 4.420 nan 0.000 0.215 81 P C 1.728 179.072 177.300 0.072 0.000 1.160 81 P CA 0.798 63.945 63.100 0.079 0.000 0.869 81 P CB 0.509 32.234 31.700 0.041 0.000 0.782 82 R N 0.557 121.089 120.500 0.053 0.000 2.248 82 R HA -0.172 4.168 4.340 0.000 0.000 0.236 82 R C 0.139 176.426 176.300 -0.022 0.000 1.111 82 R CA 2.499 58.607 56.100 0.014 0.000 0.894 82 R CB -2.781 27.518 30.300 -0.001 0.000 0.905 82 R HN 0.295 nan 8.270 nan 0.000 0.426 83 P HA -0.049 nan 4.420 nan 0.000 0.202 83 P C -0.450 176.731 177.300 -0.197 0.000 1.171 83 P CA 1.404 64.345 63.100 -0.266 0.000 0.925 83 P CB -0.014 31.456 31.700 -0.383 0.000 0.760 84 H N -5.848 113.296 119.070 0.124 0.000 3.143 84 H HA 0.271 4.827 4.556 0.000 0.000 0.303 84 H C -3.261 172.192 175.328 0.208 0.000 1.109 84 H CA -1.824 54.328 56.048 0.175 0.000 1.494 84 H CB -0.077 29.839 29.762 0.256 0.000 2.132 84 H HN -0.083 nan 8.280 nan 0.000 0.433 85 P HA 0.428 nan 4.420 nan 0.000 0.272 85 P C -0.720 176.767 177.300 0.311 0.000 1.223 85 P CA 0.117 63.375 63.100 0.265 0.000 0.784 85 P CB 0.961 32.767 31.700 0.177 0.000 0.923 86 A N 1.229 124.195 122.820 0.242 0.000 2.605 86 A HA 0.395 4.715 4.320 0.000 0.000 0.294 86 A C -0.271 177.460 177.584 0.246 0.000 1.062 86 A CA -0.395 51.756 52.037 0.191 0.000 0.682 86 A CB 0.887 19.829 19.000 -0.097 0.000 1.278 86 A HN 0.464 nan 8.150 nan 0.000 0.410 87 D N -0.190 120.360 120.400 0.249 0.000 2.470 87 D HA 0.410 5.050 4.640 0.000 0.000 0.238 87 D C 0.832 177.347 176.300 0.358 0.000 1.054 87 D CA 1.573 55.691 54.000 0.196 0.000 0.896 87 D CB 1.397 42.209 40.800 0.020 0.000 1.118 87 D HN 1.344 nan 8.370 nan 0.000 0.497 88 G N 0.754 109.730 108.800 0.293 0.000 2.359 88 G HA2 0.271 4.231 3.960 0.000 0.000 0.303 88 G HA3 0.271 4.231 3.960 0.000 0.000 0.303 88 G C -1.931 172.854 174.900 -0.191 0.000 1.293 88 G CA -0.463 44.768 45.100 0.219 0.000 0.964 88 G HN 0.185 nan 8.290 nan 0.000 0.531 89 L N -1.939 119.159 121.223 -0.208 0.000 2.409 89 L HA 1.017 5.357 4.340 0.000 0.000 0.255 89 L C -0.078 176.650 176.870 -0.237 0.000 1.027 89 L CA -1.057 53.618 54.840 -0.276 0.000 0.834 89 L CB 1.927 43.866 42.059 -0.200 0.000 1.426 89 L HN 2.048 nan 8.230 nan 0.000 0.411 90 V N -1.281 118.544 119.914 -0.147 0.000 3.114 90 V HA 0.705 4.825 4.120 0.000 0.000 0.308 90 V C -1.291 174.928 176.094 0.209 0.000 1.168 90 V CA -0.597 61.695 62.300 -0.013 0.000 1.015 90 V CB 1.813 33.472 31.823 -0.273 0.000 1.050 90 V HN 1.031 nan 8.190 nan 0.000 0.433 91 F N 5.377 125.422 119.950 0.158 0.000 2.421 91 F HA 0.932 5.459 4.527 0.000 0.000 0.337 91 F C -0.921 174.951 175.800 0.121 0.000 1.105 91 F CA -1.390 56.562 58.000 -0.080 0.000 1.049 91 F CB 1.566 40.566 39.000 0.001 0.000 1.139 91 F HN 0.799 nan 8.300 nan 0.000 0.479 92 F N 5.044 124.342 119.950 -1.087 0.000 2.662 92 F HA 0.797 5.324 4.527 0.000 0.000 0.312 92 F C -2.096 173.285 175.800 -0.698 0.000 1.113 92 F CA -2.086 55.516 58.000 -0.664 0.000 0.951 92 F CB 1.064 39.858 39.000 -0.343 0.000 1.344 92 F HN 0.313 nan 8.300 nan 0.000 0.462 93 I N 2.275 122.635 120.570 -0.350 0.000 2.466 93 I HA 0.810 4.981 4.170 0.000 0.000 0.289 93 I C -0.438 175.682 176.117 0.004 0.000 1.026 93 I CA -0.862 60.248 61.300 -0.317 0.000 1.078 93 I CB 1.495 39.419 38.000 -0.127 0.000 1.249 93 I HN 1.045 nan 8.210 nan 0.000 0.429 94 A N 7.113 129.887 122.820 -0.076 0.000 2.583 94 A HA 0.916 5.236 4.320 0.000 0.000 0.289 94 A C -2.962 174.609 177.584 -0.022 0.000 1.151 94 A CA -1.673 50.428 52.037 0.107 0.000 0.695 94 A CB 1.580 20.728 19.000 0.246 0.000 1.290 94 A HN 0.367 nan 8.150 nan 0.000 0.419 95 P HA 0.273 nan 4.420 nan 0.000 0.272 95 P C -2.513 174.712 177.300 -0.126 0.000 1.230 95 P CA -0.793 62.275 63.100 -0.054 0.000 0.788 95 P CB -0.002 31.678 31.700 -0.033 0.000 0.949 96 P HA 0.006 nan 4.420 nan 0.000 0.272 96 P C -0.527 176.701 177.300 -0.120 0.000 1.223 96 P CA 0.062 63.096 63.100 -0.110 0.000 0.784 96 P CB 0.158 31.808 31.700 -0.083 0.000 0.923 97 N N -1.948 116.681 118.700 -0.117 0.000 2.758 97 N HA -0.117 4.623 4.740 0.000 0.000 0.248 97 N C -0.093 175.337 175.510 -0.133 0.000 1.076 97 N CA 0.440 53.427 53.050 -0.105 0.000 0.696 97 N CB -1.467 36.973 38.487 -0.079 0.000 0.979 97 N HN 0.669 nan 8.380 nan 0.000 0.550 98 T N -2.724 111.710 114.554 -0.199 0.000 2.902 98 T HA 0.489 4.839 4.350 0.000 0.000 0.280 98 T C 0.014 174.640 174.700 -0.122 0.000 0.992 98 T CA -0.729 61.198 62.100 -0.289 0.000 1.015 98 T CB 2.205 70.592 68.868 -0.801 0.000 1.044 98 T HN -0.047 nan 8.240 nan 0.000 0.520 99 Q N 0.741 120.522 119.800 -0.031 0.000 2.297 99 Q HA 0.421 4.761 4.340 0.000 0.000 0.268 99 Q C -0.192 175.850 176.000 0.070 0.000 1.045 99 Q CA -0.670 55.144 55.803 0.018 0.000 0.861 99 Q CB 1.442 30.189 28.738 0.016 0.000 1.344 99 Q HN 0.826 nan 8.270 nan 0.000 0.452 100 T N 1.240 115.812 114.554 0.029 0.000 2.908 100 T HA 0.251 4.601 4.350 0.000 0.000 0.301 100 T C 0.622 175.325 174.700 0.005 0.000 1.019 100 T CA 0.452 62.559 62.100 0.012 0.000 1.152 100 T CB 0.314 69.174 68.868 -0.014 0.000 0.966 100 T HN 0.630 nan 8.240 nan 0.000 0.540 101 G N 1.880 110.669 108.800 -0.019 0.000 2.630 101 G HA2 0.416 4.376 3.960 0.000 0.000 0.223 101 G HA3 0.416 4.376 3.960 0.000 0.000 0.223 101 G C -0.212 174.644 174.900 -0.073 0.000 1.434 101 G CA -0.569 44.481 45.100 -0.085 0.000 1.057 101 G HN 0.622 nan 8.290 nan 0.000 0.570 102 E N -0.560 119.587 120.200 -0.089 0.000 2.384 102 E HA 0.418 4.768 4.350 0.000 0.000 0.266 102 E C 0.981 177.624 176.600 0.072 0.000 1.012 102 E CA 0.730 57.125 56.400 -0.008 0.000 0.901 102 E CB 0.752 30.440 29.700 -0.020 0.000 0.967 102 E HN 0.525 nan 8.360 nan 0.000 0.435 103 G N 2.293 111.116 108.800 0.039 0.000 2.580 103 G HA2 0.449 4.409 3.960 0.000 0.000 0.225 103 G HA3 0.449 4.409 3.960 0.000 0.000 0.225 103 G C 0.623 175.528 174.900 0.007 0.000 1.521 103 G CA -0.090 45.016 45.100 0.009 0.000 1.068 103 G HN 0.898 nan 8.290 nan 0.000 0.564 104 G N -0.887 107.872 108.800 -0.069 0.000 2.582 104 G HA2 0.051 4.011 3.960 0.000 0.000 0.288 104 G HA3 0.051 4.011 3.960 0.000 0.000 0.288 104 G C 1.446 176.177 174.900 -0.281 0.000 1.247 104 G CA 0.922 45.930 45.100 -0.153 0.000 0.972 104 G HN 1.790 nan 8.290 nan 0.000 0.557 105 G N -1.391 107.187 108.800 -0.371 0.000 2.615 105 G HA2 0.101 4.061 3.960 0.000 0.000 0.213 105 G HA3 0.101 4.061 3.960 0.000 0.000 0.213 105 G C 1.114 175.535 174.900 -0.799 0.000 1.135 105 G CA 1.711 46.493 45.100 -0.531 0.000 0.772 105 G HN 0.604 nan 8.290 nan 0.000 0.542 106 Y N -1.410 118.703 120.300 -0.310 0.000 2.458 106 Y HA 0.329 4.879 4.550 0.000 0.000 0.256 106 Y C 1.064 176.857 175.900 -0.178 0.000 1.159 106 Y CA -1.667 56.289 58.100 -0.240 0.000 1.261 106 Y CB -0.116 38.325 38.460 -0.030 0.000 1.119 106 Y HN 0.149 nan 8.280 nan 0.000 0.524 107 F N -0.819 119.151 119.950 0.034 0.000 2.993 107 F HA -0.335 4.192 4.527 0.000 0.000 0.323 107 F C 1.735 177.450 175.800 -0.143 0.000 0.708 107 F CA 1.150 59.099 58.000 -0.084 0.000 1.007 107 F CB -1.752 37.172 39.000 -0.126 0.000 1.432 107 F HN 0.170 nan 8.300 nan 0.000 0.336 108 G N 0.190 109.015 108.800 0.041 0.000 2.141 108 G HA2 -0.290 3.671 3.960 0.000 0.000 0.231 108 G HA3 -0.290 3.671 3.960 0.000 0.000 0.231 108 G C 0.685 175.495 174.900 -0.149 0.000 0.984 108 G CA 0.354 45.425 45.100 -0.048 0.000 0.660 108 G HN 1.087 nan 8.290 nan 0.000 0.525 109 I N -3.716 116.730 120.570 -0.207 0.000 4.181 109 I HA 0.564 4.734 4.170 0.000 0.000 0.331 109 I C 0.531 176.432 176.117 -0.359 0.000 1.312 109 I CA -0.587 60.468 61.300 -0.410 0.000 1.146 109 I CB 0.476 37.954 38.000 -0.870 0.000 1.074 109 I HN 0.053 nan 8.210 nan 0.000 0.402 110 Y N 3.167 123.269 120.300 -0.330 0.000 2.331 110 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 110 Y C -0.752 174.920 175.900 -0.380 0.000 0.976 110 Y CA -1.310 56.592 58.100 -0.329 0.000 1.137 110 Y CB 0.952 39.298 38.460 -0.189 0.000 1.172 110 Y HN 0.076 nan 8.280 nan 0.000 0.478 111 N N 8.278 126.377 118.700 -1.002 0.000 2.564 111 N HA 0.389 5.129 4.740 0.000 0.000 0.248 111 N C -2.453 172.491 175.510 -0.944 0.000 0.986 111 N CA -2.645 49.951 53.050 -0.756 0.000 0.921 111 N CB 1.868 40.094 38.487 -0.436 0.000 1.136 111 N HN 0.311 nan 8.380 nan 0.000 0.509 112 P HA -0.145 nan 4.420 nan 0.000 0.216 112 P C 0.992 178.098 177.300 -0.323 0.000 1.150 112 P CA 1.085 63.847 63.100 -0.564 0.000 0.843 112 P CB 0.143 31.655 31.700 -0.313 0.000 0.787 113 L N -3.400 117.670 121.223 -0.256 0.000 2.612 113 L HA 0.311 4.651 4.340 0.000 0.000 0.230 113 L C 0.118 176.906 176.870 -0.137 0.000 1.140 113 L CA 0.659 55.404 54.840 -0.157 0.000 0.896 113 L CB -1.054 40.936 42.059 -0.115 0.000 1.065 113 L HN -0.106 nan 8.230 nan 0.000 0.447 114 S N -3.159 112.430 115.700 -0.185 0.000 2.754 114 S HA 0.356 4.826 4.470 0.000 0.000 0.145 114 S C -2.863 171.636 174.600 -0.168 0.000 0.915 114 S CA -0.948 57.181 58.200 -0.119 0.000 0.981 114 S CB -0.940 62.228 63.200 -0.054 0.000 1.697 114 S HN 0.074 nan 8.310 nan 0.000 0.543 115 P HA 0.308 nan 4.420 nan 0.000 0.265 115 P C -0.733 176.512 177.300 -0.092 0.000 1.193 115 P CA 0.116 63.026 63.100 -0.317 0.000 0.765 115 P CB -0.068 31.508 31.700 -0.206 0.000 0.823 116 Y N 2.133 122.461 120.300 0.047 0.000 2.446 116 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 116 Y C -2.602 173.407 175.900 0.182 0.000 0.984 116 Y CA -3.915 54.241 58.100 0.094 0.000 1.058 116 Y CB -0.127 38.386 38.460 0.088 0.000 1.220 116 Y HN 0.252 nan 8.280 nan 0.000 0.455 117 P HA 0.276 nan 4.420 nan 0.000 0.270 117 P C -1.031 176.511 177.300 0.404 0.000 1.223 117 P CA 0.303 63.521 63.100 0.197 0.000 0.785 117 P CB 0.815 32.586 31.700 0.117 0.000 0.923 118 F N -2.083 117.989 119.950 0.204 0.000 2.746 118 F HA 0.518 5.045 4.527 0.000 0.000 0.311 118 F C -2.219 173.673 175.800 0.154 0.000 1.135 118 F CA -1.319 56.812 58.000 0.218 0.000 0.954 118 F CB 0.415 39.611 39.000 0.326 0.000 1.276 118 F HN 0.056 nan 8.300 nan 0.000 0.440 119 V N 2.271 122.445 119.914 0.433 0.000 2.487 119 V HA 0.939 5.059 4.120 0.000 0.000 0.298 119 V C -0.320 176.030 176.094 0.426 0.000 1.028 119 V CA -0.136 62.353 62.300 0.317 0.000 0.860 119 V CB 1.053 32.988 31.823 0.187 0.000 0.991 119 V HN 1.322 nan 8.190 nan 0.000 0.427 120 A N 4.263 127.345 122.820 0.438 0.000 2.498 120 A HA 0.913 5.233 4.320 0.000 0.000 0.298 120 A C -1.350 176.394 177.584 0.267 0.000 1.075 120 A CA -0.598 51.642 52.037 0.338 0.000 0.714 120 A CB 2.247 21.413 19.000 0.276 0.000 1.299 120 A HN 0.611 nan 8.150 nan 0.000 0.407 121 V N 2.549 122.619 119.914 0.261 0.000 2.350 121 V HA 0.383 4.503 4.120 0.000 0.000 0.285 121 V C -0.084 175.978 176.094 -0.054 0.000 1.014 121 V CA -0.361 62.027 62.300 0.147 0.000 0.831 121 V CB 1.039 33.037 31.823 0.292 0.000 1.000 121 V HN 1.011 nan 8.190 nan 0.000 0.433 122 E N 4.157 124.211 120.200 -0.243 0.000 2.222 122 E HA 0.659 5.009 4.350 0.000 0.000 0.272 122 E C -1.548 174.656 176.600 -0.659 0.000 0.982 122 E CA -0.725 55.433 56.400 -0.402 0.000 0.842 122 E CB 1.745 31.247 29.700 -0.331 0.000 1.144 122 E HN 0.405 nan 8.360 nan 0.000 0.397 123 F N 1.399 121.301 119.950 -0.080 0.000 2.564 123 F HA 0.217 4.744 4.527 0.000 0.000 0.368 123 F C -0.327 175.500 175.800 0.044 0.000 1.127 123 F CA -0.930 57.124 58.000 0.090 0.000 1.170 123 F CB 1.213 40.193 39.000 -0.033 0.000 1.397 123 F HN 0.430 nan 8.300 nan 0.000 0.493 124 D N 1.572 122.006 120.400 0.057 0.000 2.295 124 D HA 0.149 4.789 4.640 0.000 0.000 0.248 124 D C 1.012 177.274 176.300 -0.064 0.000 1.154 124 D CA 0.221 54.226 54.000 0.008 0.000 0.857 124 D CB 1.527 42.188 40.800 -0.231 0.000 1.117 124 D HN 0.572 nan 8.370 nan 0.000 0.468 125 T N 0.731 115.355 114.554 0.116 0.000 3.023 125 T HA 0.184 4.534 4.350 0.000 0.000 0.253 125 T C 0.352 175.122 174.700 0.116 0.000 1.038 125 T CA -0.420 61.734 62.100 0.089 0.000 0.962 125 T CB -0.004 68.977 68.868 0.189 0.000 1.018 125 T HN 0.225 nan 8.240 nan 0.000 0.521 126 F N 1.964 121.888 119.950 -0.042 0.000 2.529 126 F HA 0.606 5.133 4.527 0.000 0.000 0.320 126 F C -0.181 175.516 175.800 -0.172 0.000 1.118 126 F CA -1.705 56.228 58.000 -0.111 0.000 0.915 126 F CB 1.788 40.709 39.000 -0.131 0.000 1.161 126 F HN -0.177 nan 8.300 nan 0.000 0.445 127 R N 5.678 125.532 120.500 -1.076 0.000 2.272 127 R HA 0.217 4.557 4.340 0.000 0.000 0.334 127 R C -0.366 175.369 176.300 -0.942 0.000 1.117 127 R CA -0.153 55.478 56.100 -0.782 0.000 0.966 127 R CB -0.258 29.706 30.300 -0.560 0.000 1.049 127 R HN 0.721 nan 8.270 nan 0.000 0.477 128 N N 0.541 118.797 118.700 -0.740 0.000 2.408 128 N HA -0.026 4.715 4.740 0.000 0.000 0.260 128 N C 1.233 176.250 175.510 -0.821 0.000 1.242 128 N CA 0.391 52.890 53.050 -0.918 0.000 0.959 128 N CB 1.276 38.638 38.487 -1.877 0.000 1.201 128 N HN 0.581 nan 8.380 nan 0.000 0.511 129 T N -2.015 112.156 114.554 -0.638 0.000 2.778 129 T HA -0.190 4.160 4.350 0.000 0.000 0.269 129 T C 1.384 175.982 174.700 -0.170 0.000 1.050 129 T CA 1.341 63.273 62.100 -0.280 0.000 1.137 129 T CB -0.488 68.336 68.868 -0.074 0.000 0.860 129 T HN 0.813 nan 8.240 nan 0.000 0.468 130 W N 1.656 122.927 121.300 -0.048 0.000 3.388 130 W HA 0.534 5.195 4.660 0.000 0.000 0.324 130 W C -0.812 175.685 176.519 -0.036 0.000 1.250 130 W CA -1.395 55.926 57.345 -0.039 0.000 1.809 130 W CB -0.193 29.245 29.460 -0.037 0.000 1.083 130 W HN -0.047 nan 8.180 nan 0.000 0.685 131 D N 1.945 122.230 120.400 -0.191 0.000 2.299 131 D HA 0.346 4.986 4.640 0.000 0.000 0.243 131 D C -2.070 174.173 176.300 -0.094 0.000 0.982 131 D CA -1.470 52.494 54.000 -0.059 0.000 0.924 131 D CB 1.906 42.696 40.800 -0.016 0.000 1.238 131 D HN -0.152 nan 8.370 nan 0.000 0.484 132 P HA 0.122 nan 4.420 nan 0.000 0.310 132 P C -0.446 176.809 177.300 -0.074 0.000 1.309 132 P CA -0.594 62.425 63.100 -0.136 0.000 0.769 132 P CB 0.908 32.486 31.700 -0.202 0.000 1.327 133 Q N 0.382 120.156 119.800 -0.044 0.000 2.304 133 Q HA 0.056 4.396 4.340 0.000 0.000 0.301 133 Q C -0.399 175.669 176.000 0.113 0.000 1.063 133 Q CA 0.179 55.979 55.803 -0.006 0.000 0.947 133 Q CB -0.171 28.558 28.738 -0.016 0.000 1.201 133 Q HN 0.265 nan 8.270 nan 0.000 0.389 134 I N 2.047 122.636 120.570 0.031 0.000 2.676 134 I HA 0.606 4.776 4.170 0.000 0.000 0.309 134 I C -2.505 173.523 176.117 -0.148 0.000 0.990 134 I CA -2.860 58.423 61.300 -0.029 0.000 1.168 134 I CB 0.622 38.544 38.000 -0.130 0.000 1.343 134 I HN 0.460 nan 8.210 nan 0.000 0.482 135 P HA 0.376 nan 4.420 nan 0.000 0.276 135 P C -1.282 175.710 177.300 -0.514 0.000 1.244 135 P CA -0.013 62.762 63.100 -0.541 0.000 0.801 135 P CB 0.501 31.643 31.700 -0.930 0.000 1.006 136 H N -0.835 118.119 119.070 -0.194 0.000 3.037 136 H HA 0.498 5.054 4.556 0.000 0.000 0.355 136 H C -1.244 174.311 175.328 0.378 0.000 1.263 136 H CA -0.928 55.192 56.048 0.120 0.000 1.129 136 H CB 0.524 30.329 29.762 0.072 0.000 1.861 136 H HN 0.156 nan 8.280 nan 0.000 0.546 137 I N 1.109 121.989 120.570 0.517 0.000 2.428 137 I HA 0.549 4.719 4.170 0.000 0.000 0.296 137 I C 0.572 176.798 176.117 0.182 0.000 0.985 137 I CA -0.343 61.049 61.300 0.153 0.000 1.260 137 I CB 1.817 39.851 38.000 0.058 0.000 1.389 137 I HN 0.779 nan 8.210 nan 0.000 0.484 138 G N 5.655 114.487 108.800 0.053 0.000 2.706 138 G HA2 0.668 4.628 3.960 0.000 0.000 0.297 138 G HA3 0.668 4.628 3.960 0.000 0.000 0.297 138 G C -1.229 173.718 174.900 0.078 0.000 1.403 138 G CA -0.527 44.651 45.100 0.130 0.000 0.954 138 G HN 0.442 nan 8.290 nan 0.000 0.500 139 I N 1.861 122.496 120.570 0.107 0.000 2.312 139 I HA 0.270 4.440 4.170 0.000 0.000 0.290 139 I C -0.977 175.221 176.117 0.135 0.000 1.008 139 I CA -0.695 60.679 61.300 0.124 0.000 1.226 139 I CB 1.671 39.744 38.000 0.122 0.000 1.371 139 I HN 0.227 nan 8.210 nan 0.000 0.468 140 D N 6.509 127.016 120.400 0.178 0.000 2.278 140 D HA 0.407 5.047 4.640 0.000 0.000 0.245 140 D C -0.588 175.792 176.300 0.133 0.000 1.052 140 D CA -0.213 53.903 54.000 0.193 0.000 0.834 140 D CB 2.720 43.731 40.800 0.352 0.000 1.194 140 D HN 0.040 nan 8.370 nan 0.000 0.481 141 V N 3.729 123.626 119.914 -0.028 0.000 2.357 141 V HA 0.224 4.344 4.120 0.000 0.000 0.281 141 V C 0.362 176.219 176.094 -0.395 0.000 1.015 141 V CA -0.775 61.428 62.300 -0.162 0.000 0.827 141 V CB 0.765 32.546 31.823 -0.071 0.000 1.018 141 V HN 0.535 nan 8.190 nan 0.000 0.432 142 N N 1.384 119.527 118.700 -0.929 0.000 2.961 142 N HA -0.187 4.553 4.740 0.000 0.000 0.223 142 N C 0.354 175.426 175.510 -0.730 0.000 0.866 142 N CA 1.917 54.367 53.050 -1.000 0.000 1.030 142 N CB -0.571 37.677 38.487 -0.399 0.000 1.037 142 N HN 0.796 nan 8.380 nan 0.000 0.608 143 S N -1.018 114.401 115.700 -0.469 0.000 2.569 143 S HA 0.589 5.059 4.470 0.000 0.000 0.280 143 S C 0.629 175.216 174.600 -0.021 0.000 1.111 143 S CA -0.445 57.611 58.200 -0.241 0.000 0.887 143 S CB 2.095 65.144 63.200 -0.253 0.000 1.095 143 S HN -0.089 nan 8.310 nan 0.000 0.476 144 V N 3.506 123.353 119.914 -0.112 0.000 3.573 144 V HA 0.236 4.356 4.120 0.000 0.000 0.270 144 V C 0.370 176.397 176.094 -0.111 0.000 1.221 144 V CA 0.730 63.025 62.300 -0.008 0.000 1.163 144 V CB -0.652 31.085 31.823 -0.144 0.000 0.847 144 V HN 0.670 nan 8.190 nan 0.000 0.468 145 I N 1.193 121.630 120.570 -0.222 0.000 2.256 145 I HA 0.134 4.304 4.170 0.000 0.000 0.294 145 I C 0.627 176.749 176.117 0.010 0.000 1.127 145 I CA 0.065 61.300 61.300 -0.109 0.000 1.247 145 I CB 0.360 38.263 38.000 -0.161 0.000 1.460 145 I HN 0.117 nan 8.210 nan 0.000 0.511 146 S N 3.215 118.975 115.700 0.099 0.000 2.558 146 S HA -0.060 4.410 4.470 0.000 0.000 0.293 146 S C 1.653 176.286 174.600 0.055 0.000 1.292 146 S CA 0.103 58.362 58.200 0.099 0.000 1.063 146 S CB 0.812 64.093 63.200 0.135 0.000 0.831 146 S HN 0.801 nan 8.310 nan 0.000 0.499 147 T N -0.096 114.489 114.554 0.051 0.000 2.857 147 T HA 0.069 4.419 4.350 0.000 0.000 0.266 147 T C 0.456 175.181 174.700 0.041 0.000 1.048 147 T CA 0.694 62.816 62.100 0.036 0.000 1.139 147 T CB -0.048 68.843 68.868 0.038 0.000 0.874 147 T HN 0.417 nan 8.240 nan 0.000 0.455 148 K N -0.007 120.427 120.400 0.056 0.000 2.502 148 K HA 0.658 4.978 4.320 0.000 0.000 0.257 148 K C -1.537 175.100 176.600 0.062 0.000 0.938 148 K CA -0.431 55.889 56.287 0.055 0.000 0.819 148 K CB 2.561 35.100 32.500 0.065 0.000 1.333 148 K HN 0.053 nan 8.250 nan 0.000 0.434 149 T N 1.217 115.799 114.554 0.047 0.000 2.916 149 T HA 0.603 4.953 4.350 0.000 0.000 0.305 149 T C -1.877 172.871 174.700 0.081 0.000 1.119 149 T CA -0.623 61.505 62.100 0.046 0.000 1.008 149 T CB 1.668 70.482 68.868 -0.091 0.000 1.129 149 T HN 0.301 nan 8.240 nan 0.000 0.480 150 V N 5.013 125.020 119.914 0.154 0.000 2.733 150 V HA 0.680 4.800 4.120 0.000 0.000 0.306 150 V C -2.554 173.708 176.094 0.279 0.000 1.084 150 V CA -2.288 60.130 62.300 0.196 0.000 0.905 150 V CB 2.621 34.578 31.823 0.222 0.000 1.010 150 V HN 0.675 nan 8.190 nan 0.000 0.424 151 P HA 0.482 nan 4.420 nan 0.000 0.276 151 P C -1.400 176.030 177.300 0.217 0.000 1.244 151 P CA -0.110 63.103 63.100 0.190 0.000 0.801 151 P CB 1.264 33.030 31.700 0.110 0.000 1.006 152 F N -2.773 117.140 119.950 -0.062 0.000 2.693 152 F HA 0.555 5.082 4.527 0.000 0.000 0.309 152 F C -1.393 174.305 175.800 -0.171 0.000 1.129 152 F CA -0.898 56.856 58.000 -0.410 0.000 0.948 152 F CB 0.654 39.106 39.000 -0.914 0.000 1.315 152 F HN 0.036 nan 8.300 nan 0.000 0.447 153 T N 3.838 118.435 114.554 0.072 0.000 2.749 153 T HA 0.497 4.847 4.350 0.000 0.000 0.287 153 T C -0.686 174.017 174.700 0.004 0.000 0.970 153 T CA -0.348 61.768 62.100 0.026 0.000 0.980 153 T CB 1.059 69.982 68.868 0.091 0.000 0.924 153 T HN 0.730 nan 8.240 nan 0.000 0.456 154 L N 3.376 124.557 121.223 -0.071 0.000 2.397 154 L HA 0.377 4.717 4.340 0.000 0.000 0.271 154 L C 0.102 176.733 176.870 -0.397 0.000 1.148 154 L CA -0.243 54.511 54.840 -0.144 0.000 0.825 154 L CB 0.676 42.801 42.059 0.110 0.000 1.117 154 L HN 0.494 nan 8.230 nan 0.000 0.456 155 D N 3.447 123.426 120.400 -0.702 0.000 2.441 155 D HA 0.071 4.712 4.640 0.000 0.000 0.221 155 D C -0.289 175.944 176.300 -0.112 0.000 1.156 155 D CA -0.252 53.520 54.000 -0.381 0.000 0.896 155 D CB -0.088 40.499 40.800 -0.355 0.000 1.028 155 D HN 0.463 nan 8.370 nan 0.000 0.509 156 N N 2.873 121.531 118.700 -0.068 0.000 2.374 156 N HA 0.103 4.843 4.740 0.000 0.000 0.269 156 N C 1.394 176.901 175.510 -0.004 0.000 1.310 156 N CA 1.500 54.540 53.050 -0.016 0.000 0.877 156 N CB 0.277 38.747 38.487 -0.027 0.000 1.096 156 N HN 0.695 nan 8.380 nan 0.000 0.484 157 G N 1.746 110.560 108.800 0.023 0.000 2.245 157 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 157 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 157 G C 0.602 175.524 174.900 0.036 0.000 0.985 157 G CA 0.480 45.592 45.100 0.020 0.000 0.625 157 G HN 0.916 nan 8.290 nan 0.000 0.536 158 G N -0.599 108.227 108.800 0.042 0.000 2.621 158 G HA2 0.565 4.525 3.960 0.000 0.000 0.271 158 G HA3 0.565 4.525 3.960 0.000 0.000 0.271 158 G C 0.123 175.069 174.900 0.076 0.000 1.236 158 G CA -0.480 44.652 45.100 0.054 0.000 0.958 158 G HN 0.644 nan 8.290 nan 0.000 0.512 159 I N 0.628 121.231 120.570 0.055 0.000 2.385 159 I HA 0.491 4.661 4.170 0.000 0.000 0.294 159 I C 0.466 176.518 176.117 -0.108 0.000 0.988 159 I CA -0.527 60.755 61.300 -0.031 0.000 1.265 159 I CB 1.729 39.710 38.000 -0.032 0.000 1.388 159 I HN 0.484 nan 8.210 nan 0.000 0.480 160 A N 6.225 128.760 122.820 -0.474 0.000 2.355 160 A HA 0.661 4.981 4.320 0.000 0.000 0.317 160 A C -0.875 176.227 177.584 -0.804 0.000 1.094 160 A CA -0.772 50.723 52.037 -0.902 0.000 0.764 160 A CB 0.929 18.896 19.000 -1.722 0.000 1.230 160 A HN 0.695 nan 8.150 nan 0.000 0.448 161 N N 0.765 119.086 118.700 -0.632 0.000 2.372 161 N HA 0.580 5.320 4.740 0.000 0.000 0.291 161 N C -1.138 174.065 175.510 -0.511 0.000 1.024 161 N CA -0.224 52.553 53.050 -0.455 0.000 0.873 161 N CB 2.030 40.352 38.487 -0.274 0.000 1.206 161 N HN 0.324 nan 8.380 nan 0.000 0.486 162 V N 1.500 121.070 119.914 -0.574 0.000 2.735 162 V HA 0.525 4.645 4.120 0.000 0.000 0.310 162 V C -0.295 175.538 176.094 -0.436 0.000 1.061 162 V CA -0.784 61.166 62.300 -0.584 0.000 0.913 162 V CB 2.359 33.567 31.823 -1.024 0.000 1.005 162 V HN 0.302 nan 8.190 nan 0.000 0.428 163 V N 5.536 125.308 119.914 -0.236 0.000 2.525 163 V HA 0.543 4.663 4.120 0.000 0.000 0.299 163 V C -0.558 175.483 176.094 -0.087 0.000 1.034 163 V CA -0.301 61.915 62.300 -0.140 0.000 0.863 163 V CB 1.790 33.552 31.823 -0.101 0.000 0.999 163 V HN 0.693 nan 8.190 nan 0.000 0.423 164 I N 4.653 125.188 120.570 -0.059 0.000 2.406 164 I HA 0.563 4.733 4.170 0.000 0.000 0.290 164 I C -0.305 175.736 176.117 -0.127 0.000 0.999 164 I CA -0.547 60.739 61.300 -0.023 0.000 1.124 164 I CB 1.903 39.961 38.000 0.098 0.000 1.289 164 I HN 0.496 nan 8.210 nan 0.000 0.441 165 K N 5.448 125.628 120.400 -0.367 0.000 2.427 165 K HA 0.452 4.772 4.320 0.000 0.000 0.252 165 K C -1.920 174.296 176.600 -0.641 0.000 0.931 165 K CA -0.718 55.219 56.287 -0.583 0.000 0.793 165 K CB 2.303 34.326 32.500 -0.795 0.000 1.211 165 K HN 0.458 nan 8.250 nan 0.000 0.426 166 Y N 2.540 122.365 120.300 -0.791 0.000 2.338 166 Y HA 0.303 4.853 4.550 0.000 0.000 0.333 166 Y C -1.367 174.337 175.900 -0.326 0.000 0.968 166 Y CA -1.029 56.703 58.100 -0.614 0.000 1.123 166 Y CB 1.453 39.267 38.460 -1.077 0.000 1.165 166 Y HN 0.602 nan 8.280 nan 0.000 0.452 167 D N 4.570 124.561 120.400 -0.682 0.000 2.392 167 D HA 0.444 5.084 4.640 0.000 0.000 0.228 167 D C 0.568 176.468 176.300 -0.666 0.000 1.074 167 D CA 0.186 53.913 54.000 -0.455 0.000 0.838 167 D CB 1.728 42.411 40.800 -0.195 0.000 1.067 167 D HN 0.715 nan 8.370 nan 0.000 0.511 168 A N 3.035 125.615 122.820 -0.400 0.000 1.902 168 A HA -0.164 4.156 4.320 0.000 0.000 0.217 168 A C 2.111 179.613 177.584 -0.136 0.000 1.181 168 A CA 1.984 53.905 52.037 -0.194 0.000 0.623 168 A CB -0.784 18.246 19.000 0.050 0.000 0.818 168 A HN 0.646 nan 8.150 nan 0.000 0.443 169 S N -0.423 115.209 115.700 -0.112 0.000 2.400 169 S HA -0.164 4.306 4.470 0.000 0.000 0.232 169 S C 1.675 176.219 174.600 -0.092 0.000 1.025 169 S CA 2.017 60.172 58.200 -0.076 0.000 0.993 169 S CB -1.013 62.150 63.200 -0.061 0.000 0.808 169 S HN 0.868 nan 8.310 nan 0.000 0.478 170 T N -2.329 112.139 114.554 -0.144 0.000 3.010 170 T HA 0.374 4.724 4.350 0.000 0.000 0.257 170 T C 0.472 175.090 174.700 -0.138 0.000 1.020 170 T CA -0.052 61.972 62.100 -0.126 0.000 0.938 170 T CB -0.408 68.382 68.868 -0.130 0.000 1.049 170 T HN 0.413 nan 8.240 nan 0.000 0.522 171 K N 0.642 120.904 120.400 -0.230 0.000 3.209 171 K HA -0.122 4.198 4.320 0.000 0.000 0.289 171 K C -0.525 175.996 176.600 -0.132 0.000 1.191 171 K CA 0.481 56.660 56.287 -0.179 0.000 0.851 171 K CB -2.068 30.438 32.500 0.010 0.000 1.242 171 K HN 0.557 nan 8.250 nan 0.000 0.480 172 I N 1.627 122.059 120.570 -0.230 0.000 2.342 172 I HA 0.152 4.322 4.170 0.000 0.000 0.291 172 I C 0.024 176.194 176.117 0.088 0.000 1.010 172 I CA -0.941 60.330 61.300 -0.047 0.000 1.308 172 I CB 0.846 38.795 38.000 -0.085 0.000 1.400 172 I HN -0.017 nan 8.210 nan 0.000 0.488 173 L N 8.664 130.036 121.223 0.249 0.000 2.276 173 L HA 0.413 4.753 4.340 0.000 0.000 0.286 173 L C -0.672 176.364 176.870 0.276 0.000 1.024 173 L CA -0.023 55.000 54.840 0.305 0.000 0.826 173 L CB 0.321 42.579 42.059 0.332 0.000 1.211 173 L HN 0.568 nan 8.230 nan 0.000 0.422 174 H N 3.158 122.254 119.070 0.044 0.000 2.495 174 H HA 0.771 5.327 4.556 0.000 0.000 0.348 174 H C -0.875 174.485 175.328 0.053 0.000 1.113 174 H CA -1.319 54.751 56.048 0.037 0.000 1.195 174 H CB 1.869 31.630 29.762 -0.001 0.000 1.521 174 H HN 0.443 nan 8.280 nan 0.000 0.509 175 V N 2.913 122.912 119.914 0.142 0.000 2.656 175 V HA 0.647 4.767 4.120 0.000 0.000 0.307 175 V C -1.335 174.817 176.094 0.096 0.000 1.051 175 V CA -0.637 61.721 62.300 0.098 0.000 0.893 175 V CB 1.721 33.626 31.823 0.138 0.000 0.999 175 V HN 0.699 nan 8.190 nan 0.000 0.426 176 V N 6.800 126.743 119.914 0.048 0.000 2.540 176 V HA 0.618 4.738 4.120 0.000 0.000 0.302 176 V C -0.584 175.495 176.094 -0.025 0.000 1.035 176 V CA -0.594 61.721 62.300 0.026 0.000 0.873 176 V CB 1.497 33.314 31.823 -0.010 0.000 0.992 176 V HN 0.947 nan 8.190 nan 0.000 0.428 177 L N 6.272 127.488 121.223 -0.011 0.000 2.349 177 L HA 0.836 5.176 4.340 0.000 0.000 0.278 177 L C -0.851 175.903 176.870 -0.192 0.000 0.996 177 L CA -0.045 54.702 54.840 -0.156 0.000 0.825 177 L CB 1.775 43.763 42.059 -0.118 0.000 1.243 177 L HN 0.446 nan 8.230 nan 0.000 0.412 178 V N 5.365 125.052 119.914 -0.380 0.000 2.656 178 V HA 0.500 4.620 4.120 0.000 0.000 0.307 178 V C -0.945 174.871 176.094 -0.464 0.000 1.051 178 V CA -0.315 61.814 62.300 -0.285 0.000 0.893 178 V CB 1.839 33.559 31.823 -0.171 0.000 0.999 178 V HN 0.546 nan 8.190 nan 0.000 0.426 179 F N 5.858 125.800 119.950 -0.013 0.000 2.359 179 F HA 0.416 4.943 4.527 0.000 0.000 0.370 179 F C -1.197 174.589 175.800 -0.022 0.000 1.077 179 F CA -2.279 55.704 58.000 -0.027 0.000 1.136 179 F CB 1.540 40.573 39.000 0.055 0.000 1.387 179 F HN 0.364 nan 8.300 nan 0.000 0.468 180 P HA -0.197 nan 4.420 nan 0.000 0.217 180 P C 1.347 178.684 177.300 0.061 0.000 1.151 180 P CA 1.436 64.561 63.100 0.042 0.000 0.849 180 P CB 0.351 32.052 31.700 0.001 0.000 0.787 181 S N -0.478 115.271 115.700 0.081 0.000 2.428 181 S HA 0.025 4.495 4.470 0.000 0.000 0.230 181 S C 1.907 176.543 174.600 0.060 0.000 1.014 181 S CA 0.827 59.062 58.200 0.058 0.000 0.957 181 S CB -0.570 62.660 63.200 0.049 0.000 0.784 181 S HN 0.184 nan 8.310 nan 0.000 0.499 182 L N -0.138 121.144 121.223 0.098 0.000 2.556 182 L HA 0.306 4.646 4.340 0.000 0.000 0.226 182 L C 1.659 178.578 176.870 0.082 0.000 1.089 182 L CA 0.381 55.271 54.840 0.085 0.000 0.864 182 L CB -0.449 41.668 42.059 0.098 0.000 1.067 182 L HN 0.425 nan 8.230 nan 0.000 0.477 183 G N 1.556 110.409 108.800 0.087 0.000 2.160 183 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 183 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 183 G C 0.330 175.253 174.900 0.037 0.000 1.008 183 G CA 0.487 45.616 45.100 0.048 0.000 0.724 183 G HN 0.404 nan 8.290 nan 0.000 0.514 184 T N -1.146 113.466 114.554 0.096 0.000 2.875 184 T HA 0.753 5.103 4.350 0.000 0.000 0.284 184 T C 0.084 174.744 174.700 -0.067 0.000 0.995 184 T CA -0.743 61.369 62.100 0.019 0.000 1.060 184 T CB 2.502 71.492 68.868 0.202 0.000 0.967 184 T HN 0.522 nan 8.240 nan 0.000 0.476 185 I N 2.223 122.603 120.570 -0.318 0.000 2.498 185 I HA 0.438 4.609 4.170 0.000 0.000 0.290 185 I C -1.290 174.533 176.117 -0.490 0.000 1.032 185 I CA -1.145 59.999 61.300 -0.261 0.000 1.073 185 I CB 1.745 39.659 38.000 -0.143 0.000 1.251 185 I HN 0.652 nan 8.210 nan 0.000 0.426 186 Y N 2.959 123.285 120.300 0.043 0.000 2.462 186 Y HA 0.639 5.189 4.550 0.000 0.000 0.346 186 Y C 0.241 176.173 175.900 0.054 0.000 0.976 186 Y CA -0.778 57.371 58.100 0.081 0.000 1.044 186 Y CB 2.418 40.953 38.460 0.125 0.000 1.230 186 Y HN 0.406 nan 8.280 nan 0.000 0.455 187 T N 4.230 118.905 114.554 0.202 0.000 2.909 187 T HA 0.776 5.126 4.350 0.000 0.000 0.299 187 T C -1.704 173.084 174.700 0.147 0.000 1.073 187 T CA -0.514 61.671 62.100 0.141 0.000 0.999 187 T CB 0.971 69.889 68.868 0.085 0.000 1.098 187 T HN 0.683 nan 8.240 nan 0.000 0.477 188 I N 2.579 123.229 120.570 0.134 0.000 2.842 188 I HA 0.770 4.940 4.170 0.000 0.000 0.297 188 I C -1.790 174.402 176.117 0.124 0.000 1.380 188 I CA -0.588 60.787 61.300 0.124 0.000 1.018 188 I CB 1.840 39.917 38.000 0.130 0.000 1.311 188 I HN 0.941 nan 8.210 nan 0.000 0.439 189 A N 4.394 127.278 122.820 0.108 0.000 2.604 189 A HA 0.793 5.113 4.320 0.000 0.000 0.295 189 A C -2.000 175.639 177.584 0.092 0.000 1.067 189 A CA -0.388 51.719 52.037 0.117 0.000 0.683 189 A CB 1.957 21.015 19.000 0.096 0.000 1.281 189 A HN 0.676 nan 8.150 nan 0.000 0.407 190 D N -0.243 120.220 120.400 0.105 0.000 2.615 190 D HA 0.518 5.158 4.640 0.000 0.000 0.267 190 D C -1.286 175.072 176.300 0.096 0.000 1.236 190 D CA -0.300 53.752 54.000 0.086 0.000 0.839 190 D CB 1.464 42.318 40.800 0.089 0.000 1.380 190 D HN 0.469 nan 8.370 nan 0.000 0.433 191 I N 1.292 121.907 120.570 0.075 0.000 2.325 191 I HA 0.397 4.567 4.170 0.000 0.000 0.291 191 I C -0.404 175.778 176.117 0.108 0.000 1.019 191 I CA -0.634 60.714 61.300 0.079 0.000 1.302 191 I CB 1.338 39.363 38.000 0.042 0.000 1.401 191 I HN 0.016 nan 8.210 nan 0.000 0.485 192 V N 5.020 125.041 119.914 0.179 0.000 2.623 192 V HA 0.254 4.374 4.120 0.000 0.000 0.304 192 V C -0.642 175.582 176.094 0.217 0.000 1.054 192 V CA -0.669 61.736 62.300 0.174 0.000 0.882 192 V CB 2.176 34.109 31.823 0.183 0.000 1.002 192 V HN 0.602 nan 8.190 nan 0.000 0.424 193 D N 3.962 124.425 120.400 0.105 0.000 2.467 193 D HA 0.366 5.006 4.640 0.000 0.000 0.220 193 D C 1.110 177.409 176.300 -0.003 0.000 1.103 193 D CA -0.161 53.884 54.000 0.075 0.000 0.886 193 D CB 1.339 42.142 40.800 0.005 0.000 1.025 193 D HN 0.458 nan 8.370 nan 0.000 0.514 194 L N 2.934 124.153 121.223 -0.007 0.000 2.042 194 L HA -0.181 4.159 4.340 0.000 0.000 0.210 194 L C 2.420 179.182 176.870 -0.179 0.000 1.076 194 L CA 1.042 55.833 54.840 -0.082 0.000 0.749 194 L CB -0.277 41.723 42.059 -0.099 0.000 0.893 194 L HN 0.350 nan 8.230 nan 0.000 0.432 195 K N -0.106 120.080 120.400 -0.356 0.000 2.211 195 K HA -0.248 4.072 4.320 0.000 0.000 0.204 195 K C 2.126 178.379 176.600 -0.577 0.000 1.047 195 K CA 1.339 57.101 56.287 -0.875 0.000 0.935 195 K CB 0.125 32.137 32.500 -0.814 0.000 0.728 195 K HN 0.132 nan 8.250 nan 0.000 0.452 196 Q N -0.389 119.244 119.800 -0.278 0.000 2.354 196 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 196 Q C 1.628 177.579 176.000 -0.081 0.000 0.933 196 Q CA 0.759 56.467 55.803 -0.159 0.000 0.901 196 Q CB 0.746 29.423 28.738 -0.101 0.000 1.007 196 Q HN 0.324 nan 8.270 nan 0.000 0.495 197 V N -3.224 116.654 119.914 -0.061 0.000 3.307 197 V HA 0.381 4.501 4.120 0.000 0.000 0.244 197 V C 0.430 176.556 176.094 0.053 0.000 1.196 197 V CA 0.093 62.387 62.300 -0.009 0.000 1.132 197 V CB 0.271 32.083 31.823 -0.019 0.000 0.875 197 V HN 0.039 nan 8.190 nan 0.000 0.468 198 L N 1.907 123.184 121.223 0.089 0.000 2.319 198 L HA 0.629 4.969 4.340 0.000 0.000 0.267 198 L C -2.380 174.723 176.870 0.390 0.000 1.011 198 L CA -2.163 52.793 54.840 0.194 0.000 0.818 198 L CB 2.157 44.326 42.059 0.184 0.000 1.316 198 L HN 0.052 nan 8.230 nan 0.000 0.432 199 P HA 0.151 nan 4.420 nan 0.000 0.276 199 P C -0.188 177.239 177.300 0.212 0.000 1.261 199 P CA -0.391 62.888 63.100 0.298 0.000 0.800 199 P CB 0.944 32.714 31.700 0.118 0.000 1.066 200 E N -0.335 119.708 120.200 -0.261 0.000 2.058 200 E HA -0.075 4.275 4.350 0.000 0.000 0.194 200 E C 0.378 176.869 176.600 -0.183 0.000 0.997 200 E CA 1.238 57.270 56.400 -0.613 0.000 0.801 200 E CB -0.195 29.058 29.700 -0.745 0.000 0.746 200 E HN 0.355 nan 8.360 nan 0.000 0.450 201 S N 0.167 115.803 115.700 -0.107 0.000 2.525 201 S HA 0.425 4.896 4.470 0.000 0.000 0.290 201 S C -0.219 174.370 174.600 -0.018 0.000 1.152 201 S CA -0.778 57.393 58.200 -0.048 0.000 1.072 201 S CB 1.794 64.958 63.200 -0.060 0.000 1.027 201 S HN 0.193 nan 8.310 nan 0.000 0.500 202 V N 1.143 121.046 119.914 -0.019 0.000 3.181 202 V HA 0.675 4.795 4.120 0.000 0.000 0.307 202 V C -1.204 174.834 176.094 -0.094 0.000 1.310 202 V CA -1.176 61.096 62.300 -0.046 0.000 1.067 202 V CB 1.797 33.604 31.823 -0.027 0.000 1.081 202 V HN 0.798 nan 8.190 nan 0.000 0.453 203 N N -0.378 118.225 118.700 -0.162 0.000 2.314 203 N HA 0.782 5.522 4.740 0.000 0.000 0.304 203 N C -1.063 174.216 175.510 -0.385 0.000 1.073 203 N CA -0.672 52.246 53.050 -0.220 0.000 0.822 203 N CB 2.413 40.764 38.487 -0.227 0.000 1.280 203 N HN 0.951 nan 8.380 nan 0.000 0.489 204 V N -0.974 118.722 119.914 -0.363 0.000 2.680 204 V HA 1.057 5.177 4.120 0.000 0.000 0.309 204 V C 0.311 176.143 176.094 -0.437 0.000 1.052 204 V CA -0.321 61.660 62.300 -0.532 0.000 0.908 204 V CB 1.039 32.637 31.823 -0.375 0.000 1.001 204 V HN 0.826 nan 8.190 nan 0.000 0.431 205 G N 2.236 110.489 108.800 -0.911 0.000 2.348 205 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 205 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 205 G C -1.907 172.377 174.900 -1.026 0.000 1.258 205 G CA -0.636 43.993 45.100 -0.785 0.000 0.868 205 G HN 0.779 nan 8.290 nan 0.000 0.488 206 F N -0.200 119.619 119.950 -0.219 0.000 2.611 206 F HA 0.881 5.408 4.527 0.000 0.000 0.324 206 F C 0.501 176.339 175.800 0.064 0.000 1.061 206 F CA -0.817 57.131 58.000 -0.087 0.000 0.954 206 F CB 2.577 41.379 39.000 -0.331 0.000 1.301 206 F HN 0.571 nan 8.300 nan 0.000 0.482 207 S N 0.418 116.195 115.700 0.128 0.000 2.535 207 S HA 0.882 5.352 4.470 0.000 0.000 0.272 207 S C -1.542 172.994 174.600 -0.106 0.000 1.149 207 S CA -0.260 57.902 58.200 -0.063 0.000 0.888 207 S CB 1.328 64.328 63.200 -0.334 0.000 1.110 207 S HN 1.131 nan 8.310 nan 0.000 0.463 208 A N 2.013 124.766 122.820 -0.113 0.000 2.593 208 A HA 1.044 5.364 4.320 0.000 0.000 0.290 208 A C -0.932 176.569 177.584 -0.138 0.000 1.126 208 A CA -0.236 51.669 52.037 -0.220 0.000 0.695 208 A CB 1.336 20.116 19.000 -0.366 0.000 1.290 208 A HN 1.857 nan 8.150 nan 0.000 0.414 209 A N -0.148 122.562 122.820 -0.183 0.000 2.604 209 A HA 0.873 5.193 4.320 0.000 0.000 0.295 209 A C -0.215 177.398 177.584 0.047 0.000 1.067 209 A CA 0.202 52.219 52.037 -0.033 0.000 0.683 209 A CB 0.964 19.961 19.000 -0.005 0.000 1.281 209 A HN 2.127 nan 8.150 nan 0.000 0.407 210 T N -1.029 113.592 114.554 0.111 0.000 2.919 210 T HA 0.720 5.070 4.350 0.000 0.000 0.282 210 T C 0.805 175.549 174.700 0.074 0.000 1.020 210 T CA -0.090 62.118 62.100 0.180 0.000 0.994 210 T CB 0.966 69.968 68.868 0.223 0.000 1.180 210 T HN 1.980 nan 8.240 nan 0.000 0.566 211 G N 0.563 109.425 108.800 0.102 0.000 2.138 211 G HA2 0.206 4.166 3.960 0.000 0.000 0.244 211 G HA3 0.206 4.166 3.960 0.000 0.000 0.244 211 G C -0.263 174.633 174.900 -0.006 0.000 1.166 211 G CA -0.040 45.086 45.100 0.043 0.000 0.902 211 G HN 0.942 nan 8.290 nan 0.000 0.460 212 D N 2.507 122.837 120.400 -0.116 0.000 2.302 212 D HA 0.296 4.936 4.640 0.000 0.000 0.248 212 D C -0.950 175.224 176.300 -0.211 0.000 1.094 212 D CA -1.629 52.260 54.000 -0.185 0.000 0.897 212 D CB 1.402 42.114 40.800 -0.148 0.000 1.200 212 D HN 0.073 nan 8.370 nan 0.000 0.429 213 P HA -0.219 nan 4.420 nan 0.000 0.216 213 P C 1.196 178.448 177.300 -0.079 0.000 1.154 213 P CA 1.523 64.293 63.100 -0.549 0.000 0.865 213 P CB -0.047 31.307 31.700 -0.576 0.000 0.789 214 S N -1.164 114.491 115.700 -0.075 0.000 2.440 214 S HA -0.136 4.335 4.470 0.000 0.000 0.240 214 S C 2.148 176.773 174.600 0.041 0.000 1.014 214 S CA 1.449 59.645 58.200 -0.006 0.000 0.980 214 S CB -1.842 61.348 63.200 -0.016 0.000 0.775 214 S HN 0.261 nan 8.310 nan 0.000 0.499 215 G N 1.079 109.913 108.800 0.058 0.000 2.650 215 G HA2 0.089 4.049 3.960 0.000 0.000 0.214 215 G HA3 0.089 4.049 3.960 0.000 0.000 0.214 215 G C 0.549 175.548 174.900 0.164 0.000 1.136 215 G CA 0.041 45.197 45.100 0.094 0.000 0.789 215 G HN 0.592 nan 8.290 nan 0.000 0.536 216 K N -1.035 119.506 120.400 0.235 0.000 3.088 216 K HA -0.164 4.156 4.320 0.000 0.000 0.273 216 K C -0.464 176.204 176.600 0.113 0.000 1.111 216 K CA 0.889 57.306 56.287 0.217 0.000 0.803 216 K CB -0.971 31.595 32.500 0.111 0.000 1.226 216 K HN 0.359 nan 8.250 nan 0.000 0.485 217 Q N 0.120 120.010 119.800 0.149 0.000 2.303 217 Q HA 0.234 4.574 4.340 0.000 0.000 0.267 217 Q C 0.380 176.264 176.000 -0.193 0.000 1.011 217 Q CA -0.307 55.462 55.803 -0.057 0.000 0.740 217 Q CB 1.567 30.302 28.738 -0.004 0.000 1.250 217 Q HN 0.151 nan 8.270 nan 0.000 0.458 218 R N 0.892 121.012 120.500 -0.634 0.000 2.189 218 R HA -0.020 4.321 4.340 0.000 0.000 0.218 218 R C 0.783 176.812 176.300 -0.452 0.000 1.074 218 R CA 0.684 56.204 56.100 -0.966 0.000 0.991 218 R CB 0.399 30.029 30.300 -1.116 0.000 0.883 218 R HN 0.389 nan 8.270 nan 0.000 0.457 219 N N 0.825 119.322 118.700 -0.338 0.000 2.494 219 N HA -0.015 4.725 4.740 0.000 0.000 0.182 219 N C 0.157 175.713 175.510 0.077 0.000 1.076 219 N CA 0.453 53.372 53.050 -0.220 0.000 0.908 219 N CB 0.224 38.560 38.487 -0.252 0.000 0.967 219 N HN 0.091 nan 8.380 nan 0.000 0.449 220 A N 0.450 123.324 122.820 0.090 0.000 3.052 220 A HA 0.279 4.600 4.320 0.000 0.000 0.266 220 A C 0.514 178.230 177.584 0.221 0.000 1.855 220 A CA 0.242 52.405 52.037 0.210 0.000 1.473 220 A CB -0.670 18.464 19.000 0.222 0.000 1.038 220 A HN 0.091 nan 8.150 nan 0.000 0.619 221 T N -0.104 114.597 114.554 0.244 0.000 2.792 221 T HA 0.658 5.008 4.350 0.000 0.000 0.303 221 T C -1.246 173.547 174.700 0.156 0.000 1.310 221 T CA 0.021 62.259 62.100 0.230 0.000 1.007 221 T CB 1.376 70.404 68.868 0.266 0.000 1.335 221 T HN 0.843 nan 8.240 nan 0.000 0.504 222 E N -0.436 119.797 120.200 0.054 0.000 2.429 222 E HA 0.459 4.809 4.350 0.000 0.000 0.277 222 E C -1.375 175.061 176.600 -0.274 0.000 1.130 222 E CA -1.073 55.262 56.400 -0.109 0.000 0.875 222 E CB 0.549 30.178 29.700 -0.119 0.000 1.443 222 E HN 0.703 nan 8.360 nan 0.000 0.444 223 T N -1.480 112.887 114.554 -0.312 0.000 2.934 223 T HA 0.556 4.906 4.350 0.000 0.000 0.283 223 T C -0.576 173.798 174.700 -0.543 0.000 1.005 223 T CA -0.558 61.367 62.100 -0.292 0.000 1.041 223 T CB 0.734 69.532 68.868 -0.117 0.000 1.042 223 T HN 0.561 nan 8.240 nan 0.000 0.505 224 H N 0.292 119.370 119.070 0.013 0.000 2.607 224 H HA 0.368 4.924 4.556 0.000 0.000 0.248 224 H C -1.178 174.116 175.328 -0.057 0.000 1.355 224 H CA -0.829 55.204 56.048 -0.024 0.000 1.524 224 H CB 0.362 30.099 29.762 -0.042 0.000 1.563 224 H HN 0.552 nan 8.280 nan 0.000 0.509 225 D N 2.620 123.047 120.400 0.045 0.000 2.193 225 D HA 0.224 4.864 4.640 0.000 0.000 0.244 225 D C 0.206 176.505 176.300 -0.001 0.000 1.064 225 D CA -0.453 53.549 54.000 0.004 0.000 0.845 225 D CB 1.960 42.780 40.800 0.034 0.000 1.148 225 D HN 0.315 nan 8.370 nan 0.000 0.464 226 I N 2.789 123.275 120.570 -0.140 0.000 2.336 226 I HA 0.089 4.259 4.170 0.000 0.000 0.292 226 I C 0.971 177.158 176.117 0.117 0.000 0.991 226 I CA -0.486 60.720 61.300 -0.157 0.000 1.227 226 I CB 1.593 39.208 38.000 -0.642 0.000 1.366 226 I HN 0.209 nan 8.210 nan 0.000 0.466 227 L N 4.252 125.625 121.223 0.249 0.000 2.253 227 L HA 0.135 4.475 4.340 0.000 0.000 0.205 227 L C 0.896 177.985 176.870 0.365 0.000 1.078 227 L CA 0.858 55.878 54.840 0.301 0.000 0.805 227 L CB -0.433 41.726 42.059 0.167 0.000 0.963 227 L HN 0.802 nan 8.230 nan 0.000 0.459 228 S N -3.091 112.844 115.700 0.390 0.000 2.565 228 S HA 0.559 5.029 4.470 0.000 0.000 0.269 228 S C -1.976 172.975 174.600 0.585 0.000 1.153 228 S CA -0.759 57.611 58.200 0.282 0.000 0.835 228 S CB 1.943 65.242 63.200 0.165 0.000 1.122 228 S HN 0.096 nan 8.310 nan 0.000 0.462 229 W N 2.296 123.813 121.300 0.361 0.000 3.544 229 W HA 0.632 5.292 4.660 0.000 0.000 0.326 229 W C -1.338 175.465 176.519 0.474 0.000 1.137 229 W CA -0.287 57.387 57.345 0.547 0.000 1.252 229 W CB 1.404 31.341 29.460 0.796 0.000 1.302 229 W HN 1.191 nan 8.180 nan 0.000 0.467 230 S N 4.735 120.606 115.700 0.285 0.000 2.536 230 S HA 0.887 5.357 4.470 0.000 0.000 0.298 230 S C -1.514 172.867 174.600 -0.365 0.000 1.083 230 S CA -0.586 57.528 58.200 -0.142 0.000 0.995 230 S CB 2.535 65.700 63.200 -0.058 0.000 1.058 230 S HN 0.605 nan 8.310 nan 0.000 0.488 231 F N 1.122 120.462 119.950 -1.016 0.000 2.581 231 F HA 0.703 5.230 4.527 0.000 0.000 0.311 231 F C -0.740 174.630 175.800 -0.717 0.000 1.113 231 F CA -0.131 57.271 58.000 -0.997 0.000 0.935 231 F CB 2.145 40.032 39.000 -1.855 0.000 1.232 231 F HN 0.801 nan 8.300 nan 0.000 0.445 232 S N 4.206 119.336 115.700 -0.950 0.000 2.575 232 S HA 0.910 5.380 4.470 0.000 0.000 0.278 232 S C -1.534 172.692 174.600 -0.623 0.000 1.139 232 S CA -0.123 57.740 58.200 -0.563 0.000 0.954 232 S CB 1.208 64.216 63.200 -0.320 0.000 1.054 232 S HN 1.189 nan 8.310 nan 0.000 0.483 233 A N 2.679 125.326 122.820 -0.289 0.000 2.449 233 A HA 0.862 5.183 4.320 0.000 0.000 0.302 233 A C -0.643 176.960 177.584 0.031 0.000 1.048 233 A CA -0.685 51.312 52.037 -0.067 0.000 0.708 233 A CB 1.972 21.046 19.000 0.122 0.000 1.274 233 A HN 0.899 nan 8.150 nan 0.000 0.410 234 S N 1.833 117.576 115.700 0.073 0.000 2.647 234 S HA 0.617 5.087 4.470 0.000 0.000 0.300 234 S C -1.373 173.287 174.600 0.100 0.000 1.129 234 S CA -0.439 57.801 58.200 0.066 0.000 1.029 234 S CB 0.566 63.785 63.200 0.032 0.000 1.007 234 S HN 0.778 nan 8.310 nan 0.000 0.484 235 L N 8.113 129.394 121.223 0.096 0.000 2.318 235 L HA 0.516 4.856 4.340 0.000 0.000 0.277 235 L C -1.444 175.473 176.870 0.079 0.000 1.008 235 L CA -2.159 52.746 54.840 0.108 0.000 0.846 235 L CB 2.114 44.242 42.059 0.116 0.000 1.220 235 L HN 0.608 nan 8.230 nan 0.000 0.423 236 P HA -0.041 nan 4.420 nan 0.000 0.216 236 P C 0.811 178.146 177.300 0.057 0.000 1.153 236 P CA 0.500 63.633 63.100 0.056 0.000 0.844 236 P CB 0.349 32.080 31.700 0.050 0.000 0.787 237 G N 0.000 108.844 108.800 0.073 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 45.143 45.100 0.071 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925