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 2dtw_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 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.532 32.500 0.053 0.000 1.064 2 T N 4.683 119.267 114.554 0.051 0.000 2.876 2 T HA 0.577 4.927 4.350 0.000 0.000 0.289 2 T C -1.029 173.708 174.700 0.063 0.000 1.014 2 T CA -0.631 61.500 62.100 0.051 0.000 0.986 2 T CB 1.064 69.948 68.868 0.027 0.000 1.021 2 T HN 0.557 nan 8.240 nan 0.000 0.458 3 I N 2.708 123.327 120.570 0.083 0.000 2.647 3 I HA 0.751 4.921 4.170 0.000 0.000 0.295 3 I C -0.938 175.230 176.117 0.086 0.000 1.078 3 I CA -0.216 61.151 61.300 0.112 0.000 1.048 3 I CB 1.599 39.701 38.000 0.170 0.000 1.239 3 I HN 0.821 nan 8.210 nan 0.000 0.421 4 S N 5.845 121.583 115.700 0.063 0.000 2.567 4 S HA 0.759 5.229 4.470 0.000 0.000 0.270 4 S C -1.180 173.406 174.600 -0.025 0.000 1.152 4 S CA -0.724 57.431 58.200 -0.075 0.000 0.835 4 S CB 1.681 64.807 63.200 -0.123 0.000 1.115 4 S HN 0.736 nan 8.310 nan 0.000 0.459 5 F N -0.532 119.295 119.950 -0.206 0.000 2.654 5 F HA 0.867 5.394 4.527 0.000 0.000 0.308 5 F C -1.146 174.439 175.800 -0.358 0.000 1.108 5 F CA -0.841 56.965 58.000 -0.323 0.000 0.957 5 F CB 1.238 39.966 39.000 -0.454 0.000 1.309 5 F HN 0.789 nan 8.300 nan 0.000 0.446 6 N N 0.595 119.166 118.700 -0.216 0.000 2.235 6 N HA 0.688 5.428 4.740 0.000 0.000 0.293 6 N C -2.306 172.953 175.510 -0.417 0.000 1.083 6 N CA -0.661 52.258 53.050 -0.218 0.000 0.801 6 N CB 1.893 40.290 38.487 -0.149 0.000 1.559 6 N HN 0.625 nan 8.380 nan 0.000 0.472 7 F N 1.737 121.680 119.950 -0.012 0.000 2.610 7 F HA 0.415 4.942 4.527 0.000 0.000 0.355 7 F C 1.119 176.783 175.800 -0.225 0.000 1.140 7 F CA -0.666 57.234 58.000 -0.167 0.000 1.037 7 F CB 1.343 40.167 39.000 -0.294 0.000 1.287 7 F HN 0.571 nan 8.300 nan 0.000 0.457 8 N N 1.347 120.018 118.700 -0.049 0.000 2.396 8 N HA -0.066 4.674 4.740 0.000 0.000 0.180 8 N C 0.327 175.769 175.510 -0.113 0.000 1.028 8 N CA 0.423 53.445 53.050 -0.047 0.000 0.893 8 N CB 0.286 38.758 38.487 -0.025 0.000 0.967 8 N HN 0.555 nan 8.380 nan 0.000 0.440 9 Q N -0.380 119.269 119.800 -0.252 0.000 2.841 9 Q HA 0.237 4.577 4.340 0.000 0.000 0.309 9 Q C -1.880 173.755 176.000 -0.608 0.000 0.868 9 Q CA -0.614 54.985 55.803 -0.339 0.000 0.760 9 Q CB 0.682 29.353 28.738 -0.112 0.000 1.454 9 Q HN -0.082 nan 8.270 nan 0.000 0.449 10 F N 0.742 120.629 119.950 -0.105 0.000 2.532 10 F HA 0.611 5.138 4.527 0.000 0.000 0.321 10 F C 0.160 175.863 175.800 -0.163 0.000 1.089 10 F CA -0.538 57.367 58.000 -0.158 0.000 0.926 10 F CB 1.627 40.573 39.000 -0.091 0.000 1.168 10 F HN 0.378 nan 8.300 nan 0.000 0.459 11 H N 0.440 119.676 119.070 0.277 0.000 2.710 11 H HA 0.396 4.952 4.556 0.000 0.000 0.361 11 H C -0.673 174.740 175.328 0.142 0.000 1.175 11 H CA -1.058 55.095 56.048 0.175 0.000 1.206 11 H CB 1.273 31.121 29.762 0.143 0.000 1.750 11 H HN 0.454 nan 8.280 nan 0.000 0.553 12 Q N 0.488 120.431 119.800 0.239 0.000 2.395 12 Q HA 0.065 4.406 4.340 0.000 0.000 0.271 12 Q C 0.041 176.119 176.000 0.129 0.000 1.026 12 Q CA 0.296 56.182 55.803 0.139 0.000 0.900 12 Q CB 0.078 28.873 28.738 0.096 0.000 1.266 12 Q HN 0.607 nan 8.270 nan 0.000 0.430 13 N N 0.034 118.787 118.700 0.088 0.000 2.725 13 N HA -0.234 4.506 4.740 0.000 0.000 0.249 13 N C -1.179 174.389 175.510 0.096 0.000 1.103 13 N CA 0.867 53.960 53.050 0.072 0.000 0.707 13 N CB -0.906 37.615 38.487 0.057 0.000 1.043 13 N HN 0.538 nan 8.380 nan 0.000 0.553 14 E N 1.365 121.643 120.200 0.129 0.000 2.498 14 E HA -0.072 4.278 4.350 0.000 0.000 0.252 14 E C 1.166 177.830 176.600 0.108 0.000 1.025 14 E CA 0.421 56.923 56.400 0.171 0.000 0.938 14 E CB 0.446 30.275 29.700 0.215 0.000 0.947 14 E HN 0.513 nan 8.360 nan 0.000 0.478 15 E N 3.204 123.461 120.200 0.095 0.000 2.347 15 E HA -0.216 4.134 4.350 0.000 0.000 0.196 15 E C 1.077 177.672 176.600 -0.009 0.000 1.008 15 E CA 0.748 57.168 56.400 0.033 0.000 0.852 15 E CB 0.010 29.723 29.700 0.022 0.000 0.783 15 E HN 0.653 nan 8.360 nan 0.000 0.505 16 Q N 0.259 120.089 119.800 0.049 0.000 2.451 16 Q HA 0.194 4.534 4.340 0.000 0.000 0.206 16 Q C 0.142 176.082 176.000 -0.100 0.000 0.947 16 Q CA 0.238 56.014 55.803 -0.045 0.000 0.937 16 Q CB 0.388 29.239 28.738 0.189 0.000 1.025 16 Q HN 0.324 nan 8.270 nan 0.000 0.511 17 L N 0.519 121.739 121.223 -0.004 0.000 2.334 17 L HA 0.433 4.773 4.340 0.000 0.000 0.273 17 L C -0.401 176.440 176.870 -0.047 0.000 1.013 17 L CA -0.694 54.135 54.840 -0.019 0.000 0.816 17 L CB 1.737 43.791 42.059 -0.009 0.000 1.278 17 L HN -0.207 nan 8.230 nan 0.000 0.431 18 K N 2.881 123.251 120.400 -0.050 0.000 2.425 18 K HA 0.478 4.798 4.320 0.000 0.000 0.259 18 K C -1.500 175.080 176.600 -0.034 0.000 0.978 18 K CA -0.705 55.553 56.287 -0.050 0.000 0.883 18 K CB 1.054 33.515 32.500 -0.066 0.000 1.110 18 K HN 0.289 nan 8.250 nan 0.000 0.436 19 L N 3.663 124.866 121.223 -0.033 0.000 2.312 19 L HA 0.375 4.715 4.340 0.000 0.000 0.281 19 L C -0.105 176.751 176.870 -0.023 0.000 1.070 19 L CA 0.100 54.920 54.840 -0.032 0.000 0.805 19 L CB 1.416 43.453 42.059 -0.037 0.000 1.174 19 L HN 0.667 nan 8.230 nan 0.000 0.434 20 Q N 3.172 122.961 119.800 -0.018 0.000 2.394 20 Q HA 0.624 4.964 4.340 0.000 0.000 0.273 20 Q C -0.298 175.693 176.000 -0.015 0.000 1.089 20 Q CA -0.946 54.849 55.803 -0.014 0.000 0.812 20 Q CB 2.622 31.356 28.738 -0.006 0.000 1.353 20 Q HN 0.420 nan 8.270 nan 0.000 0.438 21 R N 0.694 121.185 120.500 -0.015 0.000 3.923 21 R HA -0.223 4.117 4.340 0.000 0.000 0.400 21 R C 0.322 176.615 176.300 -0.012 0.000 0.241 21 R CA 1.732 57.823 56.100 -0.015 0.000 1.284 21 R CB -1.535 28.755 30.300 -0.018 0.000 1.006 21 R HN 0.841 nan 8.270 nan 0.000 0.559 22 D N 1.660 122.055 120.400 -0.009 0.000 2.371 22 D HA 0.173 4.813 4.640 0.000 0.000 0.221 22 D C 0.472 176.769 176.300 -0.006 0.000 0.986 22 D CA 1.012 55.012 54.000 -0.001 0.000 0.899 22 D CB -0.253 40.553 40.800 0.010 0.000 0.902 22 D HN 0.560 nan 8.370 nan 0.000 0.530 23 A N 1.440 124.249 122.820 -0.018 0.000 2.520 23 A HA 0.339 4.659 4.320 0.000 0.000 0.245 23 A C 0.703 178.263 177.584 -0.040 0.000 1.072 23 A CA 0.049 52.064 52.037 -0.036 0.000 0.761 23 A CB 0.006 18.976 19.000 -0.050 0.000 1.004 23 A HN 0.290 nan 8.150 nan 0.000 0.499 24 R N 1.254 121.725 120.500 -0.050 0.000 2.734 24 R HA 0.733 5.073 4.340 0.000 0.000 0.271 24 R C -1.773 174.493 176.300 -0.056 0.000 1.021 24 R CA -0.907 55.169 56.100 -0.040 0.000 0.893 24 R CB 1.060 31.352 30.300 -0.012 0.000 1.244 24 R HN 0.406 nan 8.270 nan 0.000 0.464 25 I N 2.505 123.057 120.570 -0.030 0.000 2.339 25 I HA 0.234 4.404 4.170 0.000 0.000 0.290 25 I C 0.432 176.569 176.117 0.032 0.000 0.994 25 I CA -0.663 60.631 61.300 -0.010 0.000 1.191 25 I CB 1.993 40.008 38.000 0.026 0.000 1.343 25 I HN 0.866 nan 8.210 nan 0.000 0.458 26 S N 3.330 119.054 115.700 0.040 0.000 2.608 26 S HA 0.102 4.572 4.470 0.000 0.000 0.261 26 S C 1.338 175.984 174.600 0.076 0.000 1.314 26 S CA -0.088 58.143 58.200 0.051 0.000 0.992 26 S CB 1.329 64.557 63.200 0.047 0.000 0.935 26 S HN 0.743 nan 8.310 nan 0.000 0.564 27 S N 0.929 116.669 115.700 0.067 0.000 2.402 27 S HA -0.180 4.290 4.470 0.000 0.000 0.229 27 S C 1.222 175.877 174.600 0.091 0.000 1.021 27 S CA 0.934 59.179 58.200 0.074 0.000 0.974 27 S CB -0.999 62.234 63.200 0.054 0.000 0.800 27 S HN 0.921 nan 8.310 nan 0.000 0.484 28 N N 1.115 119.866 118.700 0.085 0.000 2.375 28 N HA 0.234 4.974 4.740 0.000 0.000 0.220 28 N C 0.633 176.215 175.510 0.119 0.000 1.170 28 N CA 0.769 53.875 53.050 0.092 0.000 0.833 28 N CB -0.458 38.071 38.487 0.069 0.000 1.069 28 N HN 0.702 nan 8.380 nan 0.000 0.479 29 S N -1.884 113.908 115.700 0.153 0.000 3.315 29 S HA -0.159 4.311 4.470 0.000 0.000 0.283 29 S C 0.065 174.805 174.600 0.234 0.000 1.279 29 S CA 0.875 59.190 58.200 0.191 0.000 0.984 29 S CB -2.468 nan 63.200 nan 0.000 1.184 29 S HN 1.076 nan 8.310 nan 0.000 0.653 30 V N -0.086 119.933 119.914 0.176 0.000 2.547 30 V HA 0.898 5.018 4.120 0.000 0.000 0.299 30 V C 0.130 176.249 176.094 0.042 0.000 1.040 30 V CA -0.909 61.496 62.300 0.176 0.000 0.913 30 V CB 1.710 33.598 31.823 0.108 0.000 0.992 30 V HN 1.221 nan 8.190 nan 0.000 0.449 31 L N 5.202 126.349 121.223 -0.127 0.000 2.295 31 L HA 0.503 4.843 4.340 0.000 0.000 0.288 31 L C 0.206 176.948 176.870 -0.215 0.000 1.079 31 L CA 0.448 55.058 54.840 -0.384 0.000 0.830 31 L CB 0.075 41.555 42.059 -0.965 0.000 1.200 31 L HN 0.826 nan 8.230 nan 0.000 0.438 32 E N 5.723 125.849 120.200 -0.124 0.000 2.044 32 E HA 0.129 4.479 4.350 0.000 0.000 0.282 32 E C 0.762 177.326 176.600 -0.060 0.000 1.031 32 E CA -0.198 56.165 56.400 -0.062 0.000 0.824 32 E CB 1.102 30.790 29.700 -0.020 0.000 1.076 32 E HN 0.737 nan 8.360 nan 0.000 0.395 33 L N 1.874 123.068 121.223 -0.049 0.000 2.093 33 L HA -0.071 4.269 4.340 0.000 0.000 0.208 33 L C 1.397 178.281 176.870 0.024 0.000 1.085 33 L CA 1.053 55.874 54.840 -0.032 0.000 0.755 33 L CB -0.351 41.686 42.059 -0.037 0.000 0.904 33 L HN 0.494 nan 8.230 nan 0.000 0.435 34 T N -3.063 111.544 114.554 0.088 0.000 2.932 34 T HA 0.279 4.629 4.350 0.000 0.000 0.289 34 T C -0.271 174.475 174.700 0.076 0.000 1.039 34 T CA -0.936 61.230 62.100 0.110 0.000 1.024 34 T CB 2.189 71.198 68.868 0.235 0.000 1.090 34 T HN -0.088 nan 8.240 nan 0.000 0.496 35 K N 1.140 121.583 120.400 0.073 0.000 2.491 35 K HA 0.316 4.636 4.320 0.000 0.000 0.279 35 K C -1.167 175.474 176.600 0.068 0.000 1.026 35 K CA -0.055 56.271 56.287 0.064 0.000 1.070 35 K CB -0.053 32.490 32.500 0.072 0.000 0.887 35 K HN 0.496 nan 8.250 nan 0.000 0.481 36 V N 5.676 125.620 119.914 0.050 0.000 2.488 36 V HA 0.188 4.308 4.120 0.000 0.000 0.293 36 V C -0.718 175.401 176.094 0.042 0.000 1.027 36 V CA -1.049 61.277 62.300 0.043 0.000 0.862 36 V CB 1.427 33.264 31.823 0.023 0.000 1.008 36 V HN 0.580 nan 8.190 nan 0.000 0.428 37 V N 1.858 121.802 119.914 0.050 0.000 2.384 37 V HA 0.632 4.752 4.120 0.000 0.000 0.287 37 V C 0.563 176.680 176.094 0.039 0.000 1.020 37 V CA -0.507 61.819 62.300 0.044 0.000 0.850 37 V CB 1.286 33.139 31.823 0.050 0.000 0.987 37 V HN 0.941 nan 8.190 nan 0.000 0.436 38 N N 3.617 122.335 118.700 0.030 0.000 2.738 38 N HA -0.198 4.542 4.740 0.000 0.000 0.249 38 N C 1.152 176.675 175.510 0.023 0.000 1.047 38 N CA 1.483 54.549 53.050 0.026 0.000 0.707 38 N CB -1.036 37.467 38.487 0.027 0.000 0.937 38 N HN 2.270 nan 8.380 nan 0.000 0.545 39 G N -1.708 107.103 108.800 0.018 0.000 2.166 39 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 39 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 39 G C -0.032 174.867 174.900 -0.001 0.000 0.986 39 G CA 0.585 45.688 45.100 0.006 0.000 0.683 39 G HN 0.627 nan 8.290 nan 0.000 0.527 40 V N 2.145 122.071 119.914 0.021 0.000 2.483 40 V HA 0.543 4.663 4.120 0.000 0.000 0.297 40 V C -1.808 174.323 176.094 0.062 0.000 1.027 40 V CA -1.665 60.657 62.300 0.037 0.000 0.855 40 V CB 2.410 34.291 31.823 0.098 0.000 0.995 40 V HN 0.172 nan 8.190 nan 0.000 0.424 41 P HA 0.198 nan 4.420 nan 0.000 0.275 41 P C -0.399 177.002 177.300 0.169 0.000 1.227 41 P CA 0.177 63.324 63.100 0.078 0.000 0.781 41 P CB 1.419 33.131 31.700 0.019 0.000 0.906 42 T N 2.580 117.238 114.554 0.173 0.000 2.950 42 T HA 0.568 4.918 4.350 0.000 0.000 0.288 42 T C -0.407 174.487 174.700 0.324 0.000 1.035 42 T CA -0.672 61.569 62.100 0.235 0.000 1.028 42 T CB 0.301 69.298 68.868 0.216 0.000 1.109 42 T HN 0.416 nan 8.240 nan 0.000 0.514 43 W N 2.766 124.094 121.300 0.048 0.000 2.030 43 W HA 0.414 5.074 4.660 0.000 0.000 0.412 43 W C 0.379 176.910 176.519 0.020 0.000 1.715 43 W CA -1.319 56.044 57.345 0.031 0.000 1.895 43 W CB -1.432 28.029 29.460 0.002 0.000 1.381 43 W HN 0.799 nan 8.180 nan 0.000 0.717 44 N N -0.078 118.474 118.700 -0.246 0.000 2.721 44 N HA -0.243 4.497 4.740 0.000 0.000 0.249 44 N C -1.228 174.189 175.510 -0.154 0.000 1.072 44 N CA 1.247 54.045 53.050 -0.419 0.000 0.710 44 N CB -1.310 36.666 38.487 -0.850 0.000 0.993 44 N HN 0.700 nan 8.380 nan 0.000 0.547 45 S N -0.721 114.959 115.700 -0.034 0.000 2.513 45 S HA 0.826 5.297 4.470 0.000 0.000 0.299 45 S C -0.725 173.881 174.600 0.010 0.000 1.087 45 S CA 0.060 58.265 58.200 0.009 0.000 1.012 45 S CB 1.519 64.760 63.200 0.069 0.000 1.044 45 S HN 0.246 nan 8.310 nan 0.000 0.485 46 T N 2.472 117.025 114.554 -0.002 0.000 2.993 46 T HA 0.738 5.089 4.350 0.000 0.000 0.312 46 T C -0.421 174.273 174.700 -0.010 0.000 1.115 46 T CA -0.674 61.420 62.100 -0.010 0.000 1.027 46 T CB 1.582 70.434 68.868 -0.026 0.000 1.116 46 T HN 0.933 nan 8.240 nan 0.000 0.464 47 G N 1.777 110.568 108.800 -0.015 0.000 2.720 47 G HA2 0.749 4.710 3.960 0.000 0.000 0.295 47 G HA3 0.749 4.710 3.960 0.000 0.000 0.295 47 G C -1.741 173.146 174.900 -0.022 0.000 1.437 47 G CA -0.896 44.194 45.100 -0.017 0.000 0.886 47 G HN 0.643 nan 8.290 nan 0.000 0.509 48 R N -0.689 119.806 120.500 -0.009 0.000 2.808 48 R HA 0.826 5.166 4.340 0.000 0.000 0.272 48 R C -1.024 175.290 176.300 0.023 0.000 0.995 48 R CA -0.895 55.222 56.100 0.029 0.000 0.917 48 R CB 2.672 33.007 30.300 0.059 0.000 1.217 48 R HN 0.870 nan 8.270 nan 0.000 0.471 49 A N 2.440 125.294 122.820 0.056 0.000 2.414 49 A HA 0.533 4.853 4.320 0.000 0.000 0.286 49 A C -1.415 176.192 177.584 0.038 0.000 1.073 49 A CA -0.650 51.397 52.037 0.016 0.000 0.727 49 A CB 0.968 19.941 19.000 -0.045 0.000 1.215 49 A HN 0.316 nan 8.150 nan 0.000 0.430 50 L N 1.735 122.971 121.223 0.021 0.000 2.334 50 L HA 0.413 4.754 4.340 0.000 0.000 0.273 50 L C -0.212 176.704 176.870 0.077 0.000 1.013 50 L CA -0.646 54.193 54.840 -0.002 0.000 0.816 50 L CB 1.172 43.192 42.059 -0.065 0.000 1.278 50 L HN 0.796 nan 8.230 nan 0.000 0.431 51 Y N 1.386 121.683 120.300 -0.004 0.000 2.544 51 Y HA 0.186 4.736 4.550 0.000 0.000 0.330 51 Y C 1.310 177.123 175.900 -0.146 0.000 1.136 51 Y CA 0.268 58.296 58.100 -0.119 0.000 1.417 51 Y CB 1.278 39.539 38.460 -0.331 0.000 1.229 51 Y HN 0.785 nan 8.280 nan 0.000 0.532 52 A N 5.922 128.370 122.820 -0.620 0.000 1.927 52 A HA -0.174 4.146 4.320 0.000 0.000 0.220 52 A C 0.998 178.323 177.584 -0.432 0.000 1.185 52 A CA 1.473 53.231 52.037 -0.466 0.000 0.639 52 A CB -0.459 18.287 19.000 -0.423 0.000 0.820 52 A HN 0.726 nan 8.150 nan 0.000 0.451 53 K N 0.352 120.359 120.400 -0.655 0.000 2.110 53 K HA 0.389 4.709 4.320 0.000 0.000 0.263 53 K C -2.749 173.822 176.600 -0.047 0.000 0.975 53 K CA -2.161 53.963 56.287 -0.272 0.000 0.895 53 K CB 1.021 33.405 32.500 -0.192 0.000 1.060 53 K HN 0.184 nan 8.250 nan 0.000 0.448 54 P HA 0.049 nan 4.420 nan 0.000 0.278 54 P C -0.693 176.629 177.300 0.037 0.000 1.238 54 P CA -0.452 62.642 63.100 -0.010 0.000 0.794 54 P CB 1.093 32.772 31.700 -0.034 0.000 0.955 55 V N 0.406 120.334 119.914 0.023 0.000 2.628 55 V HA 0.431 4.551 4.120 0.000 0.000 0.306 55 V C -0.362 175.763 176.094 0.052 0.000 1.045 55 V CA -0.952 61.380 62.300 0.054 0.000 0.905 55 V CB 1.713 33.558 31.823 0.037 0.000 0.997 55 V HN 0.508 nan 8.190 nan 0.000 0.436 56 Q N 2.292 122.135 119.800 0.072 0.000 2.349 56 Q HA 0.401 4.741 4.340 0.000 0.000 0.254 56 Q C 0.676 176.757 176.000 0.136 0.000 0.980 56 Q CA -0.150 55.691 55.803 0.063 0.000 0.924 56 Q CB 1.797 30.554 28.738 0.032 0.000 1.209 56 Q HN 1.063 nan 8.270 nan 0.000 0.445 57 V N 2.793 122.818 119.914 0.185 0.000 3.354 57 V HA 0.251 4.372 4.120 0.000 0.000 0.258 57 V C 0.167 176.516 176.094 0.425 0.000 1.159 57 V CA 0.007 62.483 62.300 0.294 0.000 1.125 57 V CB -0.548 31.447 31.823 0.287 0.000 0.774 57 V HN 0.698 nan 8.190 nan 0.000 0.464 58 W N -0.323 121.030 121.300 0.088 0.000 3.153 58 W HA 0.671 5.331 4.660 0.000 0.000 0.316 58 W C -2.515 174.041 176.519 0.063 0.000 1.255 58 W CA -1.259 56.136 57.345 0.083 0.000 1.192 58 W CB 1.297 30.807 29.460 0.084 0.000 1.400 58 W HN 0.079 nan 8.180 nan 0.000 0.568 59 D N 0.830 121.316 120.400 0.143 0.000 2.408 59 D HA 0.356 4.996 4.640 0.000 0.000 0.243 59 D C 1.105 177.376 176.300 -0.049 0.000 1.075 59 D CA -0.157 53.795 54.000 -0.079 0.000 0.832 59 D CB 2.209 43.019 40.800 0.018 0.000 1.162 59 D HN 0.375 nan 8.370 nan 0.000 0.515 60 S N 1.556 117.069 115.700 -0.313 0.000 2.481 60 S HA -0.115 4.356 4.470 0.000 0.000 0.231 60 S C 1.510 176.117 174.600 0.012 0.000 0.996 60 S CA 0.799 58.916 58.200 -0.139 0.000 0.942 60 S CB -0.141 62.893 63.200 -0.276 0.000 0.768 60 S HN 0.490 nan 8.310 nan 0.000 0.520 61 T N 2.525 117.071 114.554 -0.013 0.000 2.851 61 T HA -0.037 4.313 4.350 0.000 0.000 0.262 61 T C 2.188 176.918 174.700 0.049 0.000 1.043 61 T CA 1.855 63.964 62.100 0.015 0.000 1.140 61 T CB -0.643 68.223 68.868 -0.003 0.000 0.872 61 T HN 0.841 nan 8.240 nan 0.000 0.446 62 T N -1.668 112.926 114.554 0.066 0.000 3.040 62 T HA 0.411 4.761 4.350 0.000 0.000 0.252 62 T C 1.933 176.705 174.700 0.121 0.000 1.064 62 T CA 0.922 63.071 62.100 0.082 0.000 1.110 62 T CB -0.004 68.910 68.868 0.076 0.000 0.921 62 T HN 0.505 nan 8.240 nan 0.000 0.480 63 G N 1.714 110.626 108.800 0.188 0.000 2.199 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 63 G C -0.061 174.989 174.900 0.250 0.000 0.982 63 G CA -0.042 45.211 45.100 0.255 0.000 0.632 63 G HN 0.683 nan 8.290 nan 0.000 0.529 64 N N 0.254 119.081 118.700 0.212 0.000 2.492 64 N HA 0.428 5.169 4.740 0.000 0.000 0.260 64 N C 0.319 175.989 175.510 0.268 0.000 1.215 64 N CA 0.407 53.570 53.050 0.189 0.000 0.923 64 N CB 1.556 40.129 38.487 0.142 0.000 1.092 64 N HN 0.666 nan 8.380 nan 0.000 0.448 65 V N -0.679 119.370 119.914 0.225 0.000 2.667 65 V HA 0.829 4.949 4.120 0.000 0.000 0.308 65 V C 0.129 176.381 176.094 0.264 0.000 1.048 65 V CA -1.069 61.398 62.300 0.277 0.000 0.928 65 V CB 1.273 33.226 31.823 0.216 0.000 1.004 65 V HN 0.676 nan 8.190 nan 0.000 0.444 66 A N 3.204 126.211 122.820 0.312 0.000 2.322 66 A HA 0.756 5.076 4.320 0.000 0.000 0.269 66 A C 0.434 178.241 177.584 0.372 0.000 1.094 66 A CA -0.261 51.955 52.037 0.298 0.000 0.807 66 A CB 0.530 19.712 19.000 0.304 0.000 1.047 66 A HN 1.077 nan 8.150 nan 0.000 0.487 67 S N -0.131 115.731 115.700 0.270 0.000 2.549 67 S HA 0.811 5.281 4.470 0.000 0.000 0.297 67 S C -0.776 173.961 174.600 0.228 0.000 1.115 67 S CA -0.270 58.055 58.200 0.208 0.000 1.059 67 S CB 0.830 64.057 63.200 0.045 0.000 1.046 67 S HN 0.888 nan 8.310 nan 0.000 0.506 68 F N -0.007 120.000 119.950 0.094 0.000 2.711 68 F HA 0.814 5.341 4.527 0.000 0.000 0.313 68 F C -1.012 174.684 175.800 -0.173 0.000 1.141 68 F CA -1.013 56.916 58.000 -0.118 0.000 0.941 68 F CB 1.302 40.197 39.000 -0.175 0.000 1.349 68 F HN 0.544 nan 8.300 nan 0.000 0.464 69 E N 0.713 120.859 120.200 -0.090 0.000 2.308 69 E HA 0.548 4.898 4.350 0.000 0.000 0.275 69 E C -1.978 174.522 176.600 -0.167 0.000 0.890 69 E CA -0.654 55.657 56.400 -0.147 0.000 0.754 69 E CB 2.422 32.014 29.700 -0.180 0.000 1.207 69 E HN 0.950 nan 8.360 nan 0.000 0.426 70 T N 3.137 117.673 114.554 -0.030 0.000 2.952 70 T HA 0.571 4.921 4.350 0.000 0.000 0.305 70 T C -1.448 173.332 174.700 0.133 0.000 1.064 70 T CA -0.573 61.567 62.100 0.068 0.000 1.008 70 T CB 0.944 69.947 68.868 0.226 0.000 1.078 70 T HN 0.490 nan 8.240 nan 0.000 0.459 71 R N 2.713 123.358 120.500 0.241 0.000 2.686 71 R HA 0.821 5.161 4.340 0.000 0.000 0.286 71 R C -1.248 175.342 176.300 0.482 0.000 0.969 71 R CA -0.733 55.467 56.100 0.166 0.000 0.898 71 R CB 1.666 31.996 30.300 0.051 0.000 1.183 71 R HN 0.640 nan 8.270 nan 0.000 0.456 72 F N -2.064 118.027 119.950 0.234 0.000 2.713 72 F HA 0.641 5.168 4.527 0.000 0.000 0.311 72 F C -1.203 174.658 175.800 0.101 0.000 1.141 72 F CA -1.004 57.163 58.000 0.278 0.000 0.939 72 F CB 1.652 40.884 39.000 0.387 0.000 1.325 72 F HN 0.212 nan 8.300 nan 0.000 0.453 73 S N 1.531 117.402 115.700 0.285 0.000 2.500 73 S HA 0.826 5.296 4.470 0.000 0.000 0.301 73 S C -1.269 173.440 174.600 0.182 0.000 1.092 73 S CA -0.597 57.636 58.200 0.054 0.000 1.030 73 S CB 1.483 64.693 63.200 0.016 0.000 1.031 73 S HN 0.743 nan 8.310 nan 0.000 0.483 74 F N -0.176 119.775 119.950 0.002 0.000 2.650 74 F HA 0.906 5.433 4.527 0.000 0.000 0.320 74 F C -0.523 175.276 175.800 -0.001 0.000 1.091 74 F CA -1.095 56.899 58.000 -0.010 0.000 0.962 74 F CB 1.323 40.299 39.000 -0.040 0.000 1.363 74 F HN 0.439 nan 8.300 nan 0.000 0.482 75 S N 1.366 117.315 115.700 0.415 0.000 2.575 75 S HA 0.758 5.228 4.470 0.000 0.000 0.278 75 S C -1.530 173.268 174.600 0.330 0.000 1.139 75 S CA -0.567 57.804 58.200 0.285 0.000 0.954 75 S CB 0.874 64.147 63.200 0.123 0.000 1.054 75 S HN 0.669 nan 8.310 nan 0.000 0.483 76 I N 4.216 124.982 120.570 0.326 0.000 2.411 76 I HA 0.467 4.637 4.170 0.000 0.000 0.284 76 I C -0.017 176.156 176.117 0.093 0.000 1.012 76 I CA -0.570 60.842 61.300 0.186 0.000 1.119 76 I CB 1.656 39.830 38.000 0.291 0.000 1.261 76 I HN 0.474 nan 8.210 nan 0.000 0.448 77 R N 5.824 126.323 120.500 -0.002 0.000 2.338 77 R HA 0.431 4.771 4.340 0.000 0.000 0.317 77 R C -0.850 175.405 176.300 -0.076 0.000 0.968 77 R CA -0.449 55.632 56.100 -0.032 0.000 0.849 77 R CB 1.080 31.349 30.300 -0.052 0.000 1.128 77 R HN 0.563 nan 8.270 nan 0.000 0.448 78 Q N 5.359 125.119 119.800 -0.067 0.000 2.508 78 Q HA 0.220 4.560 4.340 0.000 0.000 0.247 78 Q C -1.921 173.982 176.000 -0.162 0.000 1.047 78 Q CA -1.874 53.879 55.803 -0.083 0.000 0.783 78 Q CB 2.038 30.772 28.738 -0.006 0.000 1.172 78 Q HN 0.541 nan 8.270 nan 0.000 0.515 79 P HA -0.093 nan 4.420 nan 0.000 0.217 79 P C -0.458 176.542 177.300 -0.501 0.000 1.151 79 P CA 0.983 63.757 63.100 -0.543 0.000 0.828 79 P CB 0.316 31.453 31.700 -0.940 0.000 0.788 80 F N 0.443 120.386 119.950 -0.012 0.000 2.308 80 F HA 0.330 4.857 4.527 0.000 0.000 0.370 80 F C -1.273 174.520 175.800 -0.013 0.000 1.100 80 F CA -2.823 55.163 58.000 -0.022 0.000 1.108 80 F CB 0.456 39.431 39.000 -0.041 0.000 1.293 80 F HN -0.062 nan 8.300 nan 0.000 0.478 81 P HA -0.063 nan 4.420 nan 0.000 0.222 81 P C 0.077 177.422 177.300 0.075 0.000 1.153 81 P CA 0.851 64.001 63.100 0.082 0.000 0.798 81 P CB 0.598 32.328 31.700 0.050 0.000 0.796 82 R N 0.058 120.597 120.500 0.065 0.000 2.514 82 R HA 0.355 4.695 4.340 0.000 0.000 0.301 82 R C -2.076 174.189 176.300 -0.057 0.000 0.962 82 R CA -2.117 53.989 56.100 0.010 0.000 0.882 82 R CB 0.586 30.887 30.300 0.001 0.000 1.143 82 R HN -0.031 nan 8.270 nan 0.000 0.452 83 P HA 0.018 nan 4.420 nan 0.000 0.222 83 P C -0.621 176.651 177.300 -0.046 0.000 1.157 83 P CA 0.860 63.873 63.100 -0.145 0.000 0.816 83 P CB 0.326 31.867 31.700 -0.265 0.000 0.813 84 H N -4.595 114.549 119.070 0.124 0.000 3.153 84 H HA 0.320 4.876 4.556 0.000 0.000 0.323 84 H C -3.473 171.981 175.328 0.209 0.000 1.096 84 H CA -2.118 54.030 56.048 0.167 0.000 1.385 84 H CB 0.268 30.165 29.762 0.224 0.000 2.027 84 H HN -0.241 nan 8.280 nan 0.000 0.499 85 P HA 0.513 nan 4.420 nan 0.000 0.274 85 P C -0.830 176.688 177.300 0.363 0.000 1.237 85 P CA -0.008 63.256 63.100 0.273 0.000 0.793 85 P CB 1.081 32.896 31.700 0.191 0.000 0.977 86 A N 1.246 124.237 122.820 0.286 0.000 2.612 86 A HA 0.493 4.813 4.320 0.000 0.000 0.293 86 A C -0.605 177.144 177.584 0.276 0.000 1.075 86 A CA -0.293 51.896 52.037 0.254 0.000 0.680 86 A CB 0.910 19.908 19.000 -0.003 0.000 1.279 86 A HN 0.438 nan 8.150 nan 0.000 0.411 87 D N -0.644 119.928 120.400 0.286 0.000 2.469 87 D HA 0.453 5.093 4.640 0.000 0.000 0.240 87 D C 0.707 177.250 176.300 0.406 0.000 1.087 87 D CA 1.402 55.546 54.000 0.241 0.000 0.876 87 D CB 1.039 41.855 40.800 0.027 0.000 1.160 87 D HN 1.352 nan 8.370 nan 0.000 0.497 88 G N 0.029 109.043 108.800 0.357 0.000 2.347 88 G HA2 0.311 4.271 3.960 0.000 0.000 0.341 88 G HA3 0.311 4.271 3.960 0.000 0.000 0.341 88 G C -1.981 172.818 174.900 -0.168 0.000 1.287 88 G CA -0.599 44.663 45.100 0.269 0.000 0.984 88 G HN 0.351 nan 8.290 nan 0.000 0.526 89 L N -1.809 119.288 121.223 -0.209 0.000 2.376 89 L HA 1.016 5.356 4.340 0.000 0.000 0.258 89 L C -0.027 176.697 176.870 -0.244 0.000 1.013 89 L CA -0.958 53.708 54.840 -0.292 0.000 0.822 89 L CB 1.960 43.870 42.059 -0.248 0.000 1.388 89 L HN 2.087 nan 8.230 nan 0.000 0.413 90 V N -1.004 118.812 119.914 -0.164 0.000 3.159 90 V HA 0.714 4.834 4.120 0.000 0.000 0.308 90 V C -1.387 174.835 176.094 0.214 0.000 1.190 90 V CA -0.619 61.666 62.300 -0.026 0.000 1.037 90 V CB 1.900 33.541 31.823 -0.304 0.000 1.060 90 V HN 1.026 nan 8.190 nan 0.000 0.437 91 F N 5.004 125.051 119.950 0.161 0.000 2.436 91 F HA 0.925 5.452 4.527 0.000 0.000 0.340 91 F C -0.971 174.913 175.800 0.140 0.000 1.113 91 F CA -1.461 56.514 58.000 -0.043 0.000 1.022 91 F CB 1.553 40.575 39.000 0.038 0.000 1.128 91 F HN 0.785 nan 8.300 nan 0.000 0.466 92 F N 5.139 124.436 119.950 -1.088 0.000 2.643 92 F HA 0.821 5.348 4.527 0.000 0.000 0.314 92 F C -2.022 173.343 175.800 -0.725 0.000 1.096 92 F CA -2.237 55.353 58.000 -0.683 0.000 0.953 92 F CB 1.076 39.867 39.000 -0.348 0.000 1.345 92 F HN 0.299 nan 8.300 nan 0.000 0.468 93 I N 2.023 122.370 120.570 -0.372 0.000 2.466 93 I HA 0.814 4.984 4.170 0.000 0.000 0.289 93 I C -0.507 175.603 176.117 -0.011 0.000 1.026 93 I CA -0.913 60.186 61.300 -0.335 0.000 1.078 93 I CB 1.545 39.454 38.000 -0.152 0.000 1.249 93 I HN 1.052 nan 8.210 nan 0.000 0.429 94 A N 6.895 129.672 122.820 -0.072 0.000 2.583 94 A HA 0.908 5.228 4.320 0.000 0.000 0.289 94 A C -2.981 174.596 177.584 -0.012 0.000 1.151 94 A CA -1.644 50.461 52.037 0.114 0.000 0.695 94 A CB 1.614 20.775 19.000 0.268 0.000 1.290 94 A HN 0.370 nan 8.150 nan 0.000 0.419 95 P HA 0.257 nan 4.420 nan 0.000 0.270 95 P C -2.486 174.743 177.300 -0.119 0.000 1.223 95 P CA -0.694 62.380 63.100 -0.044 0.000 0.785 95 P CB -0.044 31.641 31.700 -0.025 0.000 0.923 96 P HA 0.002 nan 4.420 nan 0.000 0.272 96 P C -0.453 176.774 177.300 -0.121 0.000 1.230 96 P CA 0.063 63.099 63.100 -0.107 0.000 0.788 96 P CB 0.181 31.834 31.700 -0.079 0.000 0.949 97 N N -2.327 116.302 118.700 -0.119 0.000 2.776 97 N HA -0.123 4.618 4.740 0.000 0.000 0.249 97 N C -0.011 175.414 175.510 -0.142 0.000 1.111 97 N CA 0.480 53.465 53.050 -0.109 0.000 0.711 97 N CB -1.564 36.873 38.487 -0.083 0.000 1.065 97 N HN 0.674 nan 8.380 nan 0.000 0.556 98 T N -2.564 111.862 114.554 -0.213 0.000 2.874 98 T HA 0.430 4.780 4.350 0.000 0.000 0.281 98 T C 0.090 174.704 174.700 -0.143 0.000 0.994 98 T CA -0.611 61.302 62.100 -0.312 0.000 1.015 98 T CB 2.076 70.453 68.868 -0.819 0.000 1.028 98 T HN -0.032 nan 8.240 nan 0.000 0.523 99 Q N 0.616 120.379 119.800 -0.063 0.000 2.297 99 Q HA 0.397 4.737 4.340 0.000 0.000 0.269 99 Q C -0.218 175.810 176.000 0.048 0.000 1.051 99 Q CA -0.690 55.111 55.803 -0.003 0.000 0.869 99 Q CB 1.491 30.229 28.738 0.001 0.000 1.346 99 Q HN 0.823 nan 8.270 nan 0.000 0.457 100 T N 1.145 115.710 114.554 0.019 0.000 2.908 100 T HA 0.234 4.584 4.350 0.000 0.000 0.301 100 T C 0.618 175.321 174.700 0.004 0.000 1.019 100 T CA 0.342 62.447 62.100 0.007 0.000 1.152 100 T CB 0.324 69.182 68.868 -0.017 0.000 0.966 100 T HN 0.633 nan 8.240 nan 0.000 0.540 101 G N 1.688 110.479 108.800 -0.015 0.000 2.531 101 G HA2 0.425 4.385 3.960 0.000 0.000 0.253 101 G HA3 0.425 4.385 3.960 0.000 0.000 0.253 101 G C -0.105 174.751 174.900 -0.073 0.000 1.439 101 G CA -0.547 44.508 45.100 -0.075 0.000 1.056 101 G HN 0.652 nan 8.290 nan 0.000 0.555 102 E N -0.988 119.154 120.200 -0.097 0.000 2.398 102 E HA 0.433 4.784 4.350 0.000 0.000 0.263 102 E C 0.959 177.594 176.600 0.058 0.000 1.046 102 E CA 0.717 57.099 56.400 -0.031 0.000 0.908 102 E CB 0.703 30.352 29.700 -0.084 0.000 0.963 102 E HN 0.502 nan 8.360 nan 0.000 0.431 103 G N 1.812 110.637 108.800 0.042 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 0.629 175.533 174.900 0.007 0.000 1.481 103 G CA -0.059 45.048 45.100 0.011 0.000 1.071 103 G HN 0.920 nan 8.290 nan 0.000 0.572 104 G N -0.658 108.097 108.800 -0.074 0.000 2.614 104 G HA2 -0.001 3.959 3.960 0.000 0.000 0.303 104 G HA3 -0.001 3.959 3.960 0.000 0.000 0.303 104 G C 1.488 176.207 174.900 -0.302 0.000 1.270 104 G CA 1.059 46.063 45.100 -0.161 0.000 0.988 104 G HN 1.769 nan 8.290 nan 0.000 0.551 105 G N -1.443 107.136 108.800 -0.368 0.000 2.586 105 G HA2 0.096 4.056 3.960 0.000 0.000 0.215 105 G HA3 0.096 4.056 3.960 0.000 0.000 0.215 105 G C 1.215 175.619 174.900 -0.827 0.000 1.128 105 G CA 1.662 46.447 45.100 -0.526 0.000 0.774 105 G HN 0.599 nan 8.290 nan 0.000 0.543 106 Y N -1.369 118.743 120.300 -0.313 0.000 2.466 106 Y HA 0.313 4.863 4.550 0.000 0.000 0.272 106 Y C 1.123 176.929 175.900 -0.158 0.000 1.169 106 Y CA -1.402 56.570 58.100 -0.215 0.000 1.285 106 Y CB -0.135 38.311 38.460 -0.023 0.000 1.078 106 Y HN 0.149 nan 8.280 nan 0.000 0.523 107 F N -0.862 119.104 119.950 0.027 0.000 2.945 107 F HA -0.326 4.201 4.527 0.000 0.000 0.334 107 F C 1.720 177.430 175.800 -0.149 0.000 0.683 107 F CA 1.136 59.082 58.000 -0.090 0.000 1.044 107 F CB -1.728 37.187 39.000 -0.141 0.000 1.478 107 F HN 0.157 nan 8.300 nan 0.000 0.324 108 G N 0.157 108.975 108.800 0.031 0.000 2.141 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 108 G C 0.720 175.524 174.900 -0.160 0.000 0.982 108 G CA 0.441 45.508 45.100 -0.056 0.000 0.662 108 G HN 1.058 nan 8.290 nan 0.000 0.527 109 I N -4.096 116.341 120.570 -0.221 0.000 4.187 109 I HA 0.551 4.721 4.170 0.000 0.000 0.326 109 I C 0.716 176.615 176.117 -0.364 0.000 1.302 109 I CA -0.526 60.520 61.300 -0.423 0.000 1.196 109 I CB 0.448 37.923 38.000 -0.875 0.000 1.095 109 I HN 0.049 nan 8.210 nan 0.000 0.411 110 Y N 3.444 123.546 120.300 -0.330 0.000 2.328 110 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 110 Y C -0.564 175.123 175.900 -0.356 0.000 1.008 110 Y CA -1.234 56.686 58.100 -0.301 0.000 1.129 110 Y CB 0.765 39.157 38.460 -0.113 0.000 1.185 110 Y HN 0.041 nan 8.280 nan 0.000 0.476 111 N N 8.518 126.625 118.700 -0.988 0.000 2.564 111 N HA 0.309 5.049 4.740 0.000 0.000 0.248 111 N C -2.408 172.531 175.510 -0.951 0.000 0.986 111 N CA -2.362 50.240 53.050 -0.745 0.000 0.921 111 N CB 1.868 40.100 38.487 -0.425 0.000 1.136 111 N HN 0.376 nan 8.380 nan 0.000 0.509 112 P HA -0.125 nan 4.420 nan 0.000 0.216 112 P C 1.200 178.303 177.300 -0.328 0.000 1.150 112 P CA 1.238 63.999 63.100 -0.564 0.000 0.843 112 P CB 0.181 31.689 31.700 -0.320 0.000 0.787 113 L N -5.458 115.608 121.223 -0.262 0.000 2.591 113 L HA 0.377 4.717 4.340 0.000 0.000 0.228 113 L C 0.768 177.553 176.870 -0.141 0.000 1.133 113 L CA 0.513 55.256 54.840 -0.161 0.000 0.880 113 L CB -0.019 41.970 42.059 -0.115 0.000 1.033 113 L HN -0.179 nan 8.230 nan 0.000 0.450 114 S N 0.489 116.075 115.700 -0.191 0.000 2.640 114 S HA 0.341 4.811 4.470 0.000 0.000 0.163 114 S C -2.658 171.843 174.600 -0.164 0.000 0.936 114 S CA -0.704 57.426 58.200 -0.118 0.000 1.081 114 S CB 0.124 63.292 63.200 -0.053 0.000 1.720 114 S HN 0.040 nan 8.310 nan 0.000 0.488 115 P HA 0.212 nan 4.420 nan 0.000 0.263 115 P C -0.929 176.308 177.300 -0.105 0.000 1.195 115 P CA 0.155 63.060 63.100 -0.325 0.000 0.762 115 P CB -0.185 31.384 31.700 -0.218 0.000 0.799 116 Y N 3.261 123.585 120.300 0.041 0.000 2.487 116 Y HA 0.746 5.297 4.550 0.000 0.000 0.337 116 Y C -2.492 173.509 175.900 0.170 0.000 1.076 116 Y CA -3.881 54.272 58.100 0.088 0.000 1.115 116 Y CB -0.127 38.384 38.460 0.085 0.000 1.235 116 Y HN 0.247 nan 8.280 nan 0.000 0.468 117 P HA 0.297 nan 4.420 nan 0.000 0.272 117 P C -1.115 176.405 177.300 0.367 0.000 1.230 117 P CA 0.204 63.407 63.100 0.172 0.000 0.788 117 P CB 0.875 32.637 31.700 0.103 0.000 0.949 118 F N -1.493 118.570 119.950 0.189 0.000 2.725 118 F HA 0.544 5.071 4.527 0.000 0.000 0.309 118 F C -2.186 173.697 175.800 0.139 0.000 1.132 118 F CA -1.343 56.780 58.000 0.205 0.000 0.957 118 F CB 0.454 39.637 39.000 0.305 0.000 1.286 118 F HN 0.060 nan 8.300 nan 0.000 0.440 119 V N 2.169 122.335 119.914 0.420 0.000 2.540 119 V HA 0.967 5.087 4.120 0.000 0.000 0.302 119 V C -0.335 175.999 176.094 0.399 0.000 1.035 119 V CA -0.163 62.320 62.300 0.306 0.000 0.873 119 V CB 1.106 33.035 31.823 0.176 0.000 0.992 119 V HN 1.364 nan 8.190 nan 0.000 0.428 120 A N 3.951 127.007 122.820 0.395 0.000 2.572 120 A HA 0.894 5.214 4.320 0.000 0.000 0.295 120 A C -1.466 176.264 177.584 0.244 0.000 1.072 120 A CA -0.567 51.651 52.037 0.302 0.000 0.691 120 A CB 2.191 21.332 19.000 0.236 0.000 1.291 120 A HN 0.623 nan 8.150 nan 0.000 0.404 121 V N 2.381 122.443 119.914 0.247 0.000 2.378 121 V HA 0.430 4.550 4.120 0.000 0.000 0.288 121 V C -0.064 175.986 176.094 -0.073 0.000 1.016 121 V CA -0.340 62.038 62.300 0.129 0.000 0.840 121 V CB 1.115 33.103 31.823 0.275 0.000 0.994 121 V HN 1.007 nan 8.190 nan 0.000 0.431 122 E N 4.087 124.124 120.200 -0.273 0.000 2.222 122 E HA 0.651 5.001 4.350 0.000 0.000 0.272 122 E C -1.548 174.654 176.600 -0.665 0.000 0.982 122 E CA -0.728 55.414 56.400 -0.430 0.000 0.842 122 E CB 1.770 31.242 29.700 -0.379 0.000 1.144 122 E HN 0.417 nan 8.360 nan 0.000 0.397 123 F N 1.388 121.269 119.950 -0.115 0.000 2.564 123 F HA 0.218 4.745 4.527 0.000 0.000 0.361 123 F C -0.385 175.443 175.800 0.046 0.000 1.161 123 F CA -0.958 57.086 58.000 0.074 0.000 1.198 123 F CB 1.060 40.043 39.000 -0.029 0.000 1.424 123 F HN 0.442 nan 8.300 nan 0.000 0.517 124 D N 1.187 121.606 120.400 0.032 0.000 2.343 124 D HA 0.149 4.789 4.640 0.000 0.000 0.255 124 D C 1.130 177.429 176.300 -0.002 0.000 1.187 124 D CA 0.277 54.293 54.000 0.027 0.000 0.875 124 D CB 1.304 41.929 40.800 -0.293 0.000 1.136 124 D HN 0.533 nan 8.370 nan 0.000 0.469 125 T N 0.649 115.307 114.554 0.174 0.000 3.001 125 T HA 0.167 4.517 4.350 0.000 0.000 0.251 125 T C 0.437 175.235 174.700 0.163 0.000 1.040 125 T CA -0.396 61.793 62.100 0.148 0.000 0.985 125 T CB -0.037 68.975 68.868 0.240 0.000 1.011 125 T HN 0.240 nan 8.240 nan 0.000 0.509 126 F N 2.246 122.214 119.950 0.030 0.000 2.482 126 F HA 0.608 5.135 4.527 0.000 0.000 0.331 126 F C -0.048 175.689 175.800 -0.105 0.000 1.115 126 F CA -1.761 56.216 58.000 -0.037 0.000 0.955 126 F CB 1.681 40.654 39.000 -0.045 0.000 1.136 126 F HN -0.171 nan 8.300 nan 0.000 0.452 127 R N 5.313 125.154 120.500 -1.098 0.000 2.248 127 R HA 0.257 4.597 4.340 0.000 0.000 0.337 127 R C -0.629 175.072 176.300 -0.999 0.000 1.106 127 R CA -0.107 55.513 56.100 -0.800 0.000 0.959 127 R CB -0.270 29.696 30.300 -0.556 0.000 1.075 127 R HN 0.824 nan 8.270 nan 0.000 0.480 128 N N -0.062 118.188 118.700 -0.750 0.000 2.327 128 N HA -0.008 4.732 4.740 0.000 0.000 0.257 128 N C 1.324 176.337 175.510 -0.829 0.000 1.281 128 N CA 0.257 52.764 53.050 -0.905 0.000 0.942 128 N CB 0.839 38.202 38.487 -1.873 0.000 1.199 128 N HN 0.533 nan 8.380 nan 0.000 0.532 129 T N -2.577 111.548 114.554 -0.714 0.000 2.881 129 T HA -0.161 4.189 4.350 0.000 0.000 0.270 129 T C 1.269 175.850 174.700 -0.199 0.000 1.068 129 T CA 1.200 63.100 62.100 -0.333 0.000 1.131 129 T CB -0.450 68.341 68.868 -0.130 0.000 0.871 129 T HN 0.784 nan 8.240 nan 0.000 0.479 130 W N 1.209 122.479 121.300 -0.049 0.000 3.290 130 W HA 0.518 5.178 4.660 0.000 0.000 0.287 130 W C -0.701 175.794 176.519 -0.040 0.000 1.288 130 W CA -1.271 56.049 57.345 -0.040 0.000 1.725 130 W CB -0.228 29.210 29.460 -0.036 0.000 1.103 130 W HN -0.082 nan 8.180 nan 0.000 0.670 131 D N 2.567 122.854 120.400 -0.189 0.000 2.229 131 D HA 0.282 4.922 4.640 0.000 0.000 0.249 131 D C -1.839 174.381 176.300 -0.133 0.000 1.027 131 D CA -1.590 52.369 54.000 -0.069 0.000 0.923 131 D CB 1.680 42.438 40.800 -0.070 0.000 1.174 131 D HN -0.117 nan 8.370 nan 0.000 0.443 132 P HA 0.181 nan 4.420 nan 0.000 0.310 132 P C -0.434 176.757 177.300 -0.182 0.000 1.309 132 P CA -0.584 62.386 63.100 -0.217 0.000 0.769 132 P CB 0.770 32.300 31.700 -0.284 0.000 1.327 133 Q N -0.406 119.321 119.800 -0.121 0.000 2.326 133 Q HA 0.135 4.475 4.340 0.000 0.000 0.314 133 Q C -0.108 175.930 176.000 0.064 0.000 1.091 133 Q CA 0.924 56.694 55.803 -0.056 0.000 0.974 133 Q CB -0.555 28.156 28.738 -0.045 0.000 1.220 133 Q HN 0.305 nan 8.270 nan 0.000 0.398 134 I N 0.377 120.965 120.570 0.030 0.000 2.797 134 I HA 0.711 4.881 4.170 0.000 0.000 0.307 134 I C -2.410 173.634 176.117 -0.120 0.000 1.033 134 I CA -2.654 58.666 61.300 0.033 0.000 1.071 134 I CB 1.072 39.053 38.000 -0.033 0.000 1.255 134 I HN 0.441 nan 8.210 nan 0.000 0.445 135 P HA 0.402 nan 4.420 nan 0.000 0.276 135 P C -1.323 175.704 177.300 -0.455 0.000 1.244 135 P CA -0.008 62.803 63.100 -0.483 0.000 0.801 135 P CB 0.437 31.591 31.700 -0.909 0.000 1.006 136 H N -0.924 118.030 119.070 -0.195 0.000 3.046 136 H HA 0.485 5.041 4.556 0.000 0.000 0.361 136 H C -1.222 174.334 175.328 0.379 0.000 1.235 136 H CA -0.877 55.235 56.048 0.107 0.000 1.146 136 H CB 0.533 30.333 29.762 0.064 0.000 1.859 136 H HN 0.164 nan 8.280 nan 0.000 0.548 137 I N 1.257 122.115 120.570 0.480 0.000 2.440 137 I HA 0.527 4.697 4.170 0.000 0.000 0.294 137 I C 0.608 176.816 176.117 0.152 0.000 0.995 137 I CA -0.315 61.053 61.300 0.113 0.000 1.306 137 I CB 1.770 39.784 38.000 0.023 0.000 1.407 137 I HN 0.777 nan 8.210 nan 0.000 0.501 138 G N 5.804 114.619 108.800 0.025 0.000 2.667 138 G HA2 0.698 4.659 3.960 0.000 0.000 0.298 138 G HA3 0.698 4.659 3.960 0.000 0.000 0.298 138 G C -1.254 173.684 174.900 0.064 0.000 1.377 138 G CA -0.511 44.663 45.100 0.123 0.000 0.964 138 G HN 0.445 nan 8.290 nan 0.000 0.493 139 I N 1.773 122.404 120.570 0.102 0.000 2.339 139 I HA 0.281 4.451 4.170 0.000 0.000 0.290 139 I C -1.011 175.183 176.117 0.128 0.000 0.994 139 I CA -0.727 60.644 61.300 0.117 0.000 1.191 139 I CB 1.777 39.849 38.000 0.120 0.000 1.343 139 I HN 0.238 nan 8.210 nan 0.000 0.458 140 D N 6.620 127.120 120.400 0.166 0.000 2.278 140 D HA 0.440 5.080 4.640 0.000 0.000 0.245 140 D C -0.632 175.747 176.300 0.131 0.000 1.052 140 D CA -0.251 53.859 54.000 0.183 0.000 0.834 140 D CB 2.723 43.721 40.800 0.330 0.000 1.194 140 D HN 0.023 nan 8.370 nan 0.000 0.481 141 V N 3.509 123.404 119.914 -0.032 0.000 2.380 141 V HA 0.199 4.319 4.120 0.000 0.000 0.286 141 V C 0.240 176.093 176.094 -0.402 0.000 1.015 141 V CA -0.834 61.365 62.300 -0.169 0.000 0.834 141 V CB 0.972 32.749 31.823 -0.076 0.000 1.009 141 V HN 0.532 nan 8.190 nan 0.000 0.428 142 N N 1.666 119.827 118.700 -0.899 0.000 2.857 142 N HA -0.190 4.550 4.740 0.000 0.000 0.242 142 N C 0.205 175.282 175.510 -0.722 0.000 0.983 142 N CA 1.816 54.283 53.050 -0.972 0.000 0.934 142 N CB -0.691 37.561 38.487 -0.391 0.000 1.115 142 N HN 0.928 nan 8.380 nan 0.000 0.593 143 S N -1.590 113.793 115.700 -0.528 0.000 2.588 143 S HA 0.537 5.007 4.470 0.000 0.000 0.269 143 S C 0.630 175.232 174.600 0.004 0.000 1.157 143 S CA -0.172 57.887 58.200 -0.236 0.000 0.824 143 S CB 1.552 64.591 63.200 -0.269 0.000 1.126 143 S HN 0.304 nan 8.310 nan 0.000 0.464 144 V N 0.810 120.637 119.914 -0.146 0.000 3.623 144 V HA 0.500 4.620 4.120 0.000 0.000 0.271 144 V C 0.542 176.540 176.094 -0.159 0.000 1.248 144 V CA 0.335 62.596 62.300 -0.065 0.000 1.156 144 V CB -0.900 30.787 31.823 -0.227 0.000 0.870 144 V HN 0.657 nan 8.190 nan 0.000 0.453 145 I N 2.399 122.829 120.570 -0.235 0.000 2.256 145 I HA 0.219 4.389 4.170 0.000 0.000 0.294 145 I C 0.577 176.696 176.117 0.004 0.000 1.127 145 I CA 0.008 61.240 61.300 -0.112 0.000 1.247 145 I CB 0.308 38.221 38.000 -0.145 0.000 1.460 145 I HN 0.133 nan 8.210 nan 0.000 0.511 146 S N 3.086 118.841 115.700 0.092 0.000 2.561 146 S HA -0.071 4.399 4.470 0.000 0.000 0.294 146 S C 1.638 176.274 174.600 0.059 0.000 1.294 146 S CA 0.238 58.497 58.200 0.098 0.000 1.055 146 S CB 0.760 64.047 63.200 0.145 0.000 0.819 146 S HN 0.798 nan 8.310 nan 0.000 0.503 147 T N -0.372 114.214 114.554 0.054 0.000 2.978 147 T HA 0.159 4.509 4.350 0.000 0.000 0.262 147 T C 0.401 175.129 174.700 0.046 0.000 1.063 147 T CA 0.568 62.691 62.100 0.039 0.000 1.140 147 T CB 0.002 68.893 68.868 0.038 0.000 0.886 147 T HN 0.379 nan 8.240 nan 0.000 0.470 148 K N -0.057 120.380 120.400 0.063 0.000 2.502 148 K HA 0.694 5.014 4.320 0.000 0.000 0.257 148 K C -1.471 175.177 176.600 0.080 0.000 0.938 148 K CA -0.399 55.926 56.287 0.064 0.000 0.819 148 K CB 2.648 35.190 32.500 0.071 0.000 1.333 148 K HN 0.044 nan 8.250 nan 0.000 0.434 149 T N 0.978 115.573 114.554 0.069 0.000 2.916 149 T HA 0.612 4.962 4.350 0.000 0.000 0.305 149 T C -1.936 172.823 174.700 0.098 0.000 1.119 149 T CA -0.594 61.556 62.100 0.083 0.000 1.008 149 T CB 1.589 70.447 68.868 -0.017 0.000 1.129 149 T HN 0.278 nan 8.240 nan 0.000 0.480 150 V N 5.402 125.415 119.914 0.165 0.000 2.733 150 V HA 0.704 4.824 4.120 0.000 0.000 0.306 150 V C -2.569 173.681 176.094 0.260 0.000 1.084 150 V CA -2.265 60.150 62.300 0.191 0.000 0.905 150 V CB 2.632 34.584 31.823 0.216 0.000 1.010 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 P HA 0.457 nan 4.420 nan 0.000 0.276 151 P C -1.390 176.014 177.300 0.174 0.000 1.244 151 P CA -0.064 63.132 63.100 0.159 0.000 0.801 151 P CB 1.154 32.906 31.700 0.087 0.000 1.006 152 F N -2.500 117.399 119.950 -0.086 0.000 2.668 152 F HA 0.571 5.098 4.527 0.000 0.000 0.309 152 F C -1.322 174.375 175.800 -0.171 0.000 1.117 152 F CA -0.914 56.810 58.000 -0.461 0.000 0.951 152 F CB 0.743 39.173 39.000 -0.951 0.000 1.323 152 F HN 0.033 nan 8.300 nan 0.000 0.451 153 T N 3.944 118.530 114.554 0.053 0.000 2.749 153 T HA 0.481 4.832 4.350 0.000 0.000 0.287 153 T C -0.660 174.026 174.700 -0.023 0.000 0.970 153 T CA -0.347 61.758 62.100 0.008 0.000 0.980 153 T CB 1.035 69.952 68.868 0.081 0.000 0.924 153 T HN 0.737 nan 8.240 nan 0.000 0.456 154 L N 3.511 124.692 121.223 -0.069 0.000 2.416 154 L HA 0.325 4.665 4.340 0.000 0.000 0.272 154 L C 0.226 176.876 176.870 -0.366 0.000 1.161 154 L CA -0.165 54.605 54.840 -0.116 0.000 0.845 154 L CB 0.568 42.708 42.059 0.134 0.000 1.119 154 L HN 0.486 nan 8.230 nan 0.000 0.464 155 D N 3.912 123.912 120.400 -0.667 0.000 2.441 155 D HA 0.026 4.666 4.640 0.000 0.000 0.221 155 D C -0.272 175.969 176.300 -0.098 0.000 1.156 155 D CA -0.273 53.513 54.000 -0.357 0.000 0.896 155 D CB -0.117 40.489 40.800 -0.322 0.000 1.028 155 D HN 0.467 nan 8.370 nan 0.000 0.509 156 N N 2.724 121.390 118.700 -0.058 0.000 2.386 156 N HA 0.047 4.787 4.740 0.000 0.000 0.273 156 N C 1.357 176.869 175.510 0.003 0.000 1.331 156 N CA 1.505 54.551 53.050 -0.007 0.000 0.891 156 N CB 0.162 38.637 38.487 -0.019 0.000 1.139 156 N HN 0.705 nan 8.380 nan 0.000 0.487 157 G N 1.744 110.562 108.800 0.030 0.000 2.205 157 G HA2 -0.224 3.737 3.960 0.000 0.000 0.261 157 G HA3 -0.224 3.737 3.960 0.000 0.000 0.261 157 G C 0.589 175.511 174.900 0.037 0.000 0.980 157 G CA 0.438 45.553 45.100 0.025 0.000 0.632 157 G HN 0.900 nan 8.290 nan 0.000 0.533 158 G N -0.670 108.157 108.800 0.046 0.000 2.588 158 G HA2 0.591 4.551 3.960 0.000 0.000 0.281 158 G HA3 0.591 4.551 3.960 0.000 0.000 0.281 158 G C 0.123 175.063 174.900 0.067 0.000 1.236 158 G CA -0.578 44.555 45.100 0.055 0.000 0.969 158 G HN 0.623 nan 8.290 nan 0.000 0.504 159 I N 0.554 121.150 120.570 0.043 0.000 2.385 159 I HA 0.497 4.667 4.170 0.000 0.000 0.294 159 I C 0.494 176.540 176.117 -0.117 0.000 0.988 159 I CA -0.478 60.797 61.300 -0.042 0.000 1.265 159 I CB 1.765 39.742 38.000 -0.038 0.000 1.388 159 I HN 0.483 nan 8.210 nan 0.000 0.480 160 A N 6.043 128.597 122.820 -0.444 0.000 2.355 160 A HA 0.656 4.976 4.320 0.000 0.000 0.317 160 A C -0.930 176.215 177.584 -0.731 0.000 1.094 160 A CA -0.778 50.765 52.037 -0.823 0.000 0.764 160 A CB 0.928 18.986 19.000 -1.570 0.000 1.230 160 A HN 0.690 nan 8.150 nan 0.000 0.448 161 N N 0.947 119.292 118.700 -0.591 0.000 2.392 161 N HA 0.540 5.280 4.740 0.000 0.000 0.283 161 N C -1.130 174.088 175.510 -0.486 0.000 1.003 161 N CA -0.210 52.580 53.050 -0.434 0.000 0.892 161 N CB 2.021 40.349 38.487 -0.265 0.000 1.193 161 N HN 0.321 nan 8.380 nan 0.000 0.487 162 V N 1.746 121.324 119.914 -0.560 0.000 2.680 162 V HA 0.523 4.643 4.120 0.000 0.000 0.309 162 V C -0.175 175.652 176.094 -0.446 0.000 1.052 162 V CA -0.769 61.187 62.300 -0.574 0.000 0.908 162 V CB 2.267 33.489 31.823 -1.002 0.000 1.001 162 V HN 0.298 nan 8.190 nan 0.000 0.431 163 V N 5.750 125.512 119.914 -0.253 0.000 2.525 163 V HA 0.543 4.663 4.120 0.000 0.000 0.299 163 V C -0.541 175.477 176.094 -0.126 0.000 1.034 163 V CA -0.314 61.883 62.300 -0.172 0.000 0.863 163 V CB 1.784 33.526 31.823 -0.135 0.000 0.999 163 V HN 0.692 nan 8.190 nan 0.000 0.423 164 I N 4.631 125.142 120.570 -0.098 0.000 2.406 164 I HA 0.567 4.737 4.170 0.000 0.000 0.290 164 I C -0.306 175.704 176.117 -0.178 0.000 0.999 164 I CA -0.529 60.734 61.300 -0.062 0.000 1.124 164 I CB 1.908 39.956 38.000 0.080 0.000 1.289 164 I HN 0.501 nan 8.210 nan 0.000 0.441 165 K N 5.452 125.622 120.400 -0.385 0.000 2.427 165 K HA 0.464 4.784 4.320 0.000 0.000 0.252 165 K C -1.956 174.356 176.600 -0.480 0.000 0.931 165 K CA -0.721 55.236 56.287 -0.550 0.000 0.793 165 K CB 2.286 34.309 32.500 -0.795 0.000 1.211 165 K HN 0.476 nan 8.250 nan 0.000 0.426 166 Y N 2.468 122.349 120.300 -0.699 0.000 2.338 166 Y HA 0.282 4.833 4.550 0.000 0.000 0.333 166 Y C -1.413 174.324 175.900 -0.273 0.000 0.968 166 Y CA -1.002 56.790 58.100 -0.514 0.000 1.123 166 Y CB 1.461 39.383 38.460 -0.897 0.000 1.165 166 Y HN 0.633 nan 8.280 nan 0.000 0.452 167 D N 4.489 124.506 120.400 -0.639 0.000 2.373 167 D HA 0.452 5.092 4.640 0.000 0.000 0.227 167 D C 0.610 176.523 176.300 -0.645 0.000 1.091 167 D CA 0.238 53.974 54.000 -0.440 0.000 0.840 167 D CB 1.722 42.388 40.800 -0.223 0.000 1.060 167 D HN 0.702 nan 8.370 nan 0.000 0.502 168 A N 3.029 125.633 122.820 -0.361 0.000 1.933 168 A HA -0.156 4.164 4.320 0.000 0.000 0.218 168 A C 2.132 179.641 177.584 -0.125 0.000 1.175 168 A CA 1.900 53.837 52.037 -0.168 0.000 0.628 168 A CB -0.757 18.286 19.000 0.072 0.000 0.814 168 A HN 0.640 nan 8.150 nan 0.000 0.444 169 S N -0.308 115.328 115.700 -0.108 0.000 2.399 169 S HA -0.162 4.308 4.470 0.000 0.000 0.231 169 S C 1.737 176.282 174.600 -0.092 0.000 1.022 169 S CA 2.014 60.170 58.200 -0.074 0.000 0.983 169 S CB -1.057 62.107 63.200 -0.059 0.000 0.803 169 S HN 0.818 nan 8.310 nan 0.000 0.480 170 T N -2.041 112.427 114.554 -0.144 0.000 3.001 170 T HA 0.363 4.713 4.350 0.000 0.000 0.251 170 T C 0.535 175.149 174.700 -0.144 0.000 1.040 170 T CA 0.055 62.077 62.100 -0.130 0.000 0.985 170 T CB -0.440 68.345 68.868 -0.139 0.000 1.011 170 T HN 0.452 nan 8.240 nan 0.000 0.509 171 K N 0.632 120.889 120.400 -0.238 0.000 3.281 171 K HA -0.122 4.198 4.320 0.000 0.000 0.295 171 K C -0.494 176.004 176.600 -0.169 0.000 1.233 171 K CA 0.471 56.637 56.287 -0.202 0.000 0.866 171 K CB -2.135 30.364 32.500 -0.003 0.000 1.265 171 K HN 0.545 nan 8.250 nan 0.000 0.482 172 I N 1.726 122.138 120.570 -0.262 0.000 2.371 172 I HA 0.134 4.304 4.170 0.000 0.000 0.290 172 I C 0.083 176.209 176.117 0.015 0.000 1.028 172 I CA -0.852 60.390 61.300 -0.097 0.000 1.345 172 I CB 0.723 38.642 38.000 -0.135 0.000 1.407 172 I HN -0.004 nan 8.210 nan 0.000 0.501 173 L N 8.755 130.103 121.223 0.209 0.000 2.280 173 L HA 0.421 4.761 4.340 0.000 0.000 0.287 173 L C -0.639 176.396 176.870 0.275 0.000 1.023 173 L CA -0.010 55.018 54.840 0.313 0.000 0.819 173 L CB 0.452 42.726 42.059 0.358 0.000 1.212 173 L HN 0.596 nan 8.230 nan 0.000 0.420 174 H N 3.150 122.242 119.070 0.037 0.000 2.538 174 H HA 0.775 5.332 4.556 0.000 0.000 0.353 174 H C -0.975 174.379 175.328 0.043 0.000 1.109 174 H CA -1.297 54.770 56.048 0.031 0.000 1.192 174 H CB 1.827 31.586 29.762 -0.004 0.000 1.555 174 H HN 0.468 nan 8.280 nan 0.000 0.518 175 V N 2.900 122.893 119.914 0.133 0.000 2.735 175 V HA 0.689 4.809 4.120 0.000 0.000 0.310 175 V C -1.324 174.821 176.094 0.084 0.000 1.061 175 V CA -0.645 61.703 62.300 0.080 0.000 0.913 175 V CB 1.763 33.662 31.823 0.127 0.000 1.005 175 V HN 0.703 nan 8.190 nan 0.000 0.428 176 V N 6.519 126.454 119.914 0.035 0.000 2.540 176 V HA 0.605 4.725 4.120 0.000 0.000 0.302 176 V C -0.685 175.396 176.094 -0.022 0.000 1.035 176 V CA -0.569 61.744 62.300 0.022 0.000 0.873 176 V CB 1.533 33.347 31.823 -0.015 0.000 0.992 176 V HN 0.947 nan 8.190 nan 0.000 0.428 177 L N 6.359 127.583 121.223 0.002 0.000 2.349 177 L HA 0.828 5.168 4.340 0.000 0.000 0.278 177 L C -0.879 175.896 176.870 -0.159 0.000 0.996 177 L CA -0.066 54.696 54.840 -0.130 0.000 0.825 177 L CB 1.779 43.782 42.059 -0.093 0.000 1.243 177 L HN 0.439 nan 8.230 nan 0.000 0.412 178 V N 5.509 125.211 119.914 -0.352 0.000 2.656 178 V HA 0.486 4.607 4.120 0.000 0.000 0.307 178 V C -0.922 174.915 176.094 -0.428 0.000 1.051 178 V CA -0.317 61.826 62.300 -0.262 0.000 0.893 178 V CB 1.773 33.499 31.823 -0.162 0.000 0.999 178 V HN 0.537 nan 8.190 nan 0.000 0.426 179 F N 6.182 126.125 119.950 -0.011 0.000 2.307 179 F HA 0.412 4.939 4.527 0.000 0.000 0.369 179 F C -1.135 174.651 175.800 -0.025 0.000 1.076 179 F CA -2.232 55.750 58.000 -0.029 0.000 1.149 179 F CB 1.558 40.588 39.000 0.051 0.000 1.410 179 F HN 0.369 nan 8.300 nan 0.000 0.481 180 P HA -0.198 nan 4.420 nan 0.000 0.216 180 P C 1.364 178.698 177.300 0.058 0.000 1.150 180 P CA 1.430 64.555 63.100 0.040 0.000 0.843 180 P CB 0.360 32.059 31.700 -0.002 0.000 0.787 181 S N -0.202 115.545 115.700 0.078 0.000 2.402 181 S HA -0.003 4.467 4.470 0.000 0.000 0.229 181 S C 1.942 176.576 174.600 0.056 0.000 1.021 181 S CA 0.950 59.183 58.200 0.055 0.000 0.974 181 S CB -0.655 62.573 63.200 0.047 0.000 0.800 181 S HN 0.185 nan 8.310 nan 0.000 0.484 182 L N 0.113 121.389 121.223 0.089 0.000 2.513 182 L HA 0.285 4.626 4.340 0.000 0.000 0.222 182 L C 1.788 178.703 176.870 0.074 0.000 1.096 182 L CA 0.414 55.298 54.840 0.073 0.000 0.857 182 L CB -0.525 41.580 42.059 0.075 0.000 1.026 182 L HN 0.459 nan 8.230 nan 0.000 0.469 183 G N 1.081 109.930 108.800 0.083 0.000 2.155 183 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 183 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 183 G C 0.448 175.370 174.900 0.037 0.000 0.983 183 G CA 0.566 45.694 45.100 0.046 0.000 0.676 183 G HN 0.423 nan 8.290 nan 0.000 0.528 184 T N -0.923 113.687 114.554 0.093 0.000 2.910 184 T HA 0.691 5.041 4.350 0.000 0.000 0.293 184 T C 0.215 174.871 174.700 -0.074 0.000 1.015 184 T CA -0.432 61.674 62.100 0.010 0.000 1.094 184 T CB 2.247 71.198 68.868 0.138 0.000 0.968 184 T HN 0.532 nan 8.240 nan 0.000 0.521 185 I N 2.149 122.523 120.570 -0.326 0.000 2.499 185 I HA 0.415 4.585 4.170 0.000 0.000 0.288 185 I C -1.283 174.547 176.117 -0.479 0.000 1.048 185 I CA -1.133 60.008 61.300 -0.265 0.000 1.062 185 I CB 1.748 39.667 38.000 -0.136 0.000 1.238 185 I HN 0.659 nan 8.210 nan 0.000 0.426 186 Y N 3.068 123.405 120.300 0.062 0.000 2.462 186 Y HA 0.629 5.180 4.550 0.000 0.000 0.346 186 Y C 0.229 176.167 175.900 0.063 0.000 0.976 186 Y CA -0.773 57.385 58.100 0.096 0.000 1.044 186 Y CB 2.409 40.958 38.460 0.148 0.000 1.230 186 Y HN 0.390 nan 8.280 nan 0.000 0.455 187 T N 4.292 118.976 114.554 0.216 0.000 2.909 187 T HA 0.773 5.123 4.350 0.000 0.000 0.299 187 T C -1.721 173.069 174.700 0.150 0.000 1.073 187 T CA -0.517 61.673 62.100 0.150 0.000 0.999 187 T CB 0.992 69.918 68.868 0.096 0.000 1.098 187 T HN 0.682 nan 8.240 nan 0.000 0.477 188 I N 2.517 123.168 120.570 0.136 0.000 2.841 188 I HA 0.780 4.950 4.170 0.000 0.000 0.298 188 I C -1.731 174.460 176.117 0.124 0.000 1.304 188 I CA -0.622 60.752 61.300 0.123 0.000 1.019 188 I CB 1.857 39.933 38.000 0.127 0.000 1.282 188 I HN 0.927 nan 8.210 nan 0.000 0.432 189 A N 4.358 127.240 122.820 0.104 0.000 2.606 189 A HA 0.822 5.142 4.320 0.000 0.000 0.293 189 A C -1.948 175.687 177.584 0.086 0.000 1.082 189 A CA -0.375 51.727 52.037 0.109 0.000 0.685 189 A CB 2.005 21.052 19.000 0.078 0.000 1.284 189 A HN 0.674 nan 8.150 nan 0.000 0.408 190 D N -0.396 120.062 120.400 0.096 0.000 2.639 190 D HA 0.443 5.083 4.640 0.000 0.000 0.271 190 D C -1.350 175.003 176.300 0.089 0.000 1.254 190 D CA -0.349 53.699 54.000 0.080 0.000 0.810 190 D CB 1.340 42.191 40.800 0.086 0.000 1.351 190 D HN 0.320 nan 8.370 nan 0.000 0.427 191 I N 1.689 122.301 120.570 0.069 0.000 2.342 191 I HA 0.379 4.549 4.170 0.000 0.000 0.291 191 I C -0.205 175.975 176.117 0.105 0.000 1.010 191 I CA -0.559 60.785 61.300 0.073 0.000 1.308 191 I CB 0.784 38.806 38.000 0.036 0.000 1.400 191 I HN 0.118 nan 8.210 nan 0.000 0.488 192 V N 5.355 125.375 119.914 0.177 0.000 2.569 192 V HA 0.258 4.378 4.120 0.000 0.000 0.301 192 V C -0.441 175.776 176.094 0.204 0.000 1.044 192 V CA -0.738 61.664 62.300 0.169 0.000 0.874 192 V CB 2.492 34.422 31.823 0.178 0.000 1.002 192 V HN 0.588 nan 8.190 nan 0.000 0.424 193 D N 4.088 124.543 120.400 0.092 0.000 2.456 193 D HA 0.358 4.999 4.640 0.000 0.000 0.219 193 D C 1.111 177.397 176.300 -0.024 0.000 1.126 193 D CA -0.127 53.907 54.000 0.057 0.000 0.890 193 D CB 1.300 42.096 40.800 -0.008 0.000 1.025 193 D HN 0.455 nan 8.370 nan 0.000 0.511 194 L N 2.986 124.192 121.223 -0.027 0.000 2.042 194 L HA -0.177 4.163 4.340 0.000 0.000 0.210 194 L C 2.425 179.152 176.870 -0.239 0.000 1.076 194 L CA 1.042 55.815 54.840 -0.111 0.000 0.749 194 L CB -0.281 41.703 42.059 -0.126 0.000 0.893 194 L HN 0.350 nan 8.230 nan 0.000 0.432 195 K N -0.026 120.112 120.400 -0.436 0.000 2.211 195 K HA -0.256 4.064 4.320 0.000 0.000 0.204 195 K C 2.156 178.347 176.600 -0.683 0.000 1.047 195 K CA 1.401 57.067 56.287 -1.034 0.000 0.935 195 K CB 0.103 32.044 32.500 -0.933 0.000 0.728 195 K HN 0.131 nan 8.250 nan 0.000 0.452 196 Q N -0.240 119.361 119.800 -0.331 0.000 2.331 196 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 196 Q C 1.657 177.598 176.000 -0.098 0.000 0.944 196 Q CA 0.918 56.611 55.803 -0.182 0.000 0.892 196 Q CB 0.644 29.313 28.738 -0.115 0.000 0.983 196 Q HN 0.306 nan 8.270 nan 0.000 0.482 197 V N -2.438 117.426 119.914 -0.082 0.000 3.455 197 V HA 0.374 4.494 4.120 0.000 0.000 0.250 197 V C 0.236 176.352 176.094 0.037 0.000 1.230 197 V CA 0.047 62.333 62.300 -0.023 0.000 1.105 197 V CB 0.365 32.166 31.823 -0.035 0.000 0.850 197 V HN 0.065 nan 8.190 nan 0.000 0.461 198 L N 2.177 123.438 121.223 0.063 0.000 2.322 198 L HA 0.632 4.972 4.340 0.000 0.000 0.269 198 L C -2.349 174.737 176.870 0.360 0.000 1.012 198 L CA -2.157 52.785 54.840 0.169 0.000 0.815 198 L CB 1.887 44.040 42.059 0.156 0.000 1.295 198 L HN 0.051 nan 8.230 nan 0.000 0.438 199 P HA 0.159 nan 4.420 nan 0.000 0.276 199 P C -0.154 177.321 177.300 0.292 0.000 1.261 199 P CA -0.423 62.873 63.100 0.326 0.000 0.800 199 P CB 0.955 32.736 31.700 0.134 0.000 1.066 200 E N -0.451 119.647 120.200 -0.170 0.000 2.130 200 E HA -0.074 4.276 4.350 0.000 0.000 0.196 200 E C 0.253 176.775 176.600 -0.130 0.000 0.998 200 E CA 1.243 57.328 56.400 -0.526 0.000 0.806 200 E CB -0.100 29.183 29.700 -0.694 0.000 0.738 200 E HN 0.352 nan 8.360 nan 0.000 0.459 201 S N 0.078 115.737 115.700 -0.068 0.000 2.472 201 S HA 0.454 4.924 4.470 0.000 0.000 0.303 201 S C -0.341 174.257 174.600 -0.002 0.000 1.099 201 S CA -0.815 57.369 58.200 -0.027 0.000 1.077 201 S CB 1.953 65.124 63.200 -0.047 0.000 1.031 201 S HN 0.167 nan 8.310 nan 0.000 0.487 202 V N 1.053 120.961 119.914 -0.010 0.000 3.182 202 V HA 0.674 4.794 4.120 0.000 0.000 0.308 202 V C -1.136 174.902 176.094 -0.093 0.000 1.240 202 V CA -1.165 61.110 62.300 -0.041 0.000 1.063 202 V CB 1.797 33.606 31.823 -0.024 0.000 1.076 202 V HN 0.798 nan 8.190 nan 0.000 0.446 203 N N -0.368 118.238 118.700 -0.157 0.000 2.370 203 N HA 0.799 5.540 4.740 0.000 0.000 0.303 203 N C -1.008 174.281 175.510 -0.369 0.000 1.103 203 N CA -0.685 52.240 53.050 -0.210 0.000 0.848 203 N CB 2.358 40.716 38.487 -0.216 0.000 1.235 203 N HN 0.940 nan 8.380 nan 0.000 0.496 204 V N -1.283 118.418 119.914 -0.355 0.000 2.769 204 V HA 1.053 5.173 4.120 0.000 0.000 0.312 204 V C 0.305 176.120 176.094 -0.466 0.000 1.061 204 V CA -0.374 61.615 62.300 -0.519 0.000 0.931 204 V CB 1.069 32.688 31.823 -0.340 0.000 1.010 204 V HN 0.837 nan 8.190 nan 0.000 0.433 205 G N 1.878 110.115 108.800 -0.938 0.000 2.335 205 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 205 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 205 G C -1.930 172.370 174.900 -1.001 0.000 1.261 205 G CA -0.670 43.931 45.100 -0.832 0.000 0.871 205 G HN 0.770 nan 8.290 nan 0.000 0.491 206 F N -0.170 119.668 119.950 -0.187 0.000 2.598 206 F HA 0.876 5.404 4.527 0.000 0.000 0.327 206 F C 0.551 176.399 175.800 0.079 0.000 1.057 206 F CA -0.745 57.216 58.000 -0.066 0.000 0.957 206 F CB 2.629 41.440 39.000 -0.316 0.000 1.278 206 F HN 0.570 nan 8.300 nan 0.000 0.484 207 S N 0.428 116.202 115.700 0.123 0.000 2.537 207 S HA 0.887 5.357 4.470 0.000 0.000 0.271 207 S C -1.546 172.988 174.600 -0.111 0.000 1.148 207 S CA -0.270 57.885 58.200 -0.074 0.000 0.868 207 S CB 1.417 64.403 63.200 -0.357 0.000 1.115 207 S HN 1.105 nan 8.310 nan 0.000 0.461 208 A N 1.740 124.493 122.820 -0.111 0.000 2.602 208 A HA 1.035 5.355 4.320 0.000 0.000 0.290 208 A C -1.081 176.433 177.584 -0.117 0.000 1.114 208 A CA -0.197 51.715 52.037 -0.208 0.000 0.683 208 A CB 1.197 19.952 19.000 -0.407 0.000 1.281 208 A HN 1.872 nan 8.150 nan 0.000 0.416 209 A N -0.188 122.545 122.820 -0.145 0.000 2.589 209 A HA 0.866 5.186 4.320 0.000 0.000 0.296 209 A C -0.238 177.398 177.584 0.086 0.000 1.062 209 A CA 0.213 52.245 52.037 -0.007 0.000 0.686 209 A CB 0.912 19.912 19.000 0.000 0.000 1.282 209 A HN 2.133 nan 8.150 nan 0.000 0.404 210 T N -0.871 113.757 114.554 0.124 0.000 2.937 210 T HA 0.718 5.068 4.350 0.000 0.000 0.283 210 T C 0.824 175.563 174.700 0.065 0.000 1.012 210 T CA -0.089 62.117 62.100 0.178 0.000 0.997 210 T CB 1.004 70.001 68.868 0.215 0.000 1.136 210 T HN 1.989 nan 8.240 nan 0.000 0.551 211 G N 0.870 109.723 108.800 0.088 0.000 2.163 211 G HA2 0.122 4.082 3.960 0.000 0.000 0.239 211 G HA3 0.122 4.082 3.960 0.000 0.000 0.239 211 G C -0.048 174.815 174.900 -0.061 0.000 1.148 211 G CA -0.114 44.993 45.100 0.012 0.000 0.880 211 G HN 0.879 nan 8.290 nan 0.000 0.466 212 D N 2.799 123.108 120.400 -0.152 0.000 2.345 212 D HA 0.122 4.762 4.640 0.000 0.000 0.247 212 D C -1.153 175.000 176.300 -0.244 0.000 1.108 212 D CA -1.651 52.226 54.000 -0.205 0.000 0.894 212 D CB 1.737 42.444 40.800 -0.156 0.000 1.203 212 D HN 0.045 nan 8.370 nan 0.000 0.430 213 P HA -0.172 nan 4.420 nan 0.000 0.217 213 P C 1.411 178.640 177.300 -0.118 0.000 1.148 213 P CA 1.273 64.029 63.100 -0.573 0.000 0.828 213 P CB 0.062 31.387 31.700 -0.624 0.000 0.783 214 S N -1.186 114.457 115.700 -0.094 0.000 2.465 214 S HA -0.090 4.380 4.470 0.000 0.000 0.241 214 S C 2.122 176.737 174.600 0.025 0.000 1.000 214 S CA 1.304 59.492 58.200 -0.020 0.000 0.964 214 S CB -1.731 61.455 63.200 -0.024 0.000 0.763 214 S HN 0.234 nan 8.310 nan 0.000 0.512 215 G N 1.006 109.827 108.800 0.034 0.000 2.744 215 G HA2 0.095 4.055 3.960 0.000 0.000 0.211 215 G HA3 0.095 4.055 3.960 0.000 0.000 0.211 215 G C 0.567 175.551 174.900 0.140 0.000 1.143 215 G CA 0.016 45.160 45.100 0.073 0.000 0.788 215 G HN 0.577 nan 8.290 nan 0.000 0.534 216 K N -1.243 119.277 120.400 0.200 0.000 3.130 216 K HA -0.160 4.160 4.320 0.000 0.000 0.282 216 K C -0.430 176.254 176.600 0.140 0.000 1.145 216 K CA 0.878 57.293 56.287 0.214 0.000 0.831 216 K CB -0.813 31.754 32.500 0.111 0.000 1.226 216 K HN 0.327 nan 8.250 nan 0.000 0.478 217 Q N 0.218 120.123 119.800 0.175 0.000 2.363 217 Q HA 0.242 4.583 4.340 0.000 0.000 0.265 217 Q C 0.458 176.405 176.000 -0.088 0.000 1.032 217 Q CA -0.212 55.580 55.803 -0.019 0.000 0.746 217 Q CB 1.503 30.210 28.738 -0.052 0.000 1.237 217 Q HN 0.150 nan 8.270 nan 0.000 0.475 218 R N 0.970 121.177 120.500 -0.488 0.000 2.189 218 R HA -0.022 4.318 4.340 0.000 0.000 0.223 218 R C 0.835 176.893 176.300 -0.403 0.000 1.092 218 R CA 0.731 56.341 56.100 -0.817 0.000 0.989 218 R CB 0.386 30.059 30.300 -1.044 0.000 0.876 218 R HN 0.402 nan 8.270 nan 0.000 0.457 219 N N 0.821 119.323 118.700 -0.330 0.000 2.494 219 N HA -0.020 4.720 4.740 0.000 0.000 0.182 219 N C 0.109 175.644 175.510 0.040 0.000 1.076 219 N CA 0.487 53.395 53.050 -0.238 0.000 0.908 219 N CB 0.217 38.537 38.487 -0.278 0.000 0.967 219 N HN 0.095 nan 8.380 nan 0.000 0.449 220 A N 0.673 123.512 122.820 0.031 0.000 3.030 220 A HA 0.297 4.617 4.320 0.000 0.000 0.273 220 A C 0.542 178.246 177.584 0.199 0.000 1.841 220 A CA 0.231 52.344 52.037 0.127 0.000 1.479 220 A CB -0.572 18.503 19.000 0.126 0.000 1.048 220 A HN 0.093 nan 8.150 nan 0.000 0.612 221 T N 0.241 114.931 114.554 0.227 0.000 2.739 221 T HA 0.653 5.003 4.350 0.000 0.000 0.303 221 T C -1.466 173.322 174.700 0.147 0.000 1.389 221 T CA 0.017 62.249 62.100 0.220 0.000 1.001 221 T CB 1.318 70.341 68.868 0.258 0.000 1.436 221 T HN 0.866 nan 8.240 nan 0.000 0.500 222 E N -0.518 119.708 120.200 0.043 0.000 2.427 222 E HA 0.457 4.807 4.350 0.000 0.000 0.279 222 E C -1.284 175.143 176.600 -0.289 0.000 1.120 222 E CA -1.153 55.179 56.400 -0.113 0.000 0.869 222 E CB 0.433 30.067 29.700 -0.109 0.000 1.393 222 E HN 0.724 nan 8.360 nan 0.000 0.443 223 T N -1.547 112.825 114.554 -0.304 0.000 2.902 223 T HA 0.523 4.874 4.350 0.000 0.000 0.280 223 T C -0.447 173.929 174.700 -0.539 0.000 0.992 223 T CA -0.508 61.420 62.100 -0.286 0.000 1.015 223 T CB 0.622 69.421 68.868 -0.114 0.000 1.044 223 T HN 0.585 nan 8.240 nan 0.000 0.520 224 H N 0.056 119.137 119.070 0.019 0.000 2.538 224 H HA 0.351 4.907 4.556 0.000 0.000 0.239 224 H C -1.223 174.073 175.328 -0.052 0.000 1.401 224 H CA -0.848 55.189 56.048 -0.019 0.000 1.499 224 H CB 0.301 30.039 29.762 -0.039 0.000 1.624 224 H HN 0.550 nan 8.280 nan 0.000 0.524 225 D N 2.344 122.778 120.400 0.057 0.000 2.198 225 D HA 0.220 4.860 4.640 0.000 0.000 0.245 225 D C 0.221 176.531 176.300 0.017 0.000 1.079 225 D CA -0.421 53.590 54.000 0.018 0.000 0.854 225 D CB 1.875 42.701 40.800 0.044 0.000 1.148 225 D HN 0.316 nan 8.370 nan 0.000 0.456 226 I N 3.018 123.526 120.570 -0.102 0.000 2.339 226 I HA 0.076 4.246 4.170 0.000 0.000 0.290 226 I C 0.978 177.196 176.117 0.168 0.000 0.994 226 I CA -0.502 60.733 61.300 -0.108 0.000 1.191 226 I CB 1.652 39.321 38.000 -0.551 0.000 1.343 226 I HN 0.218 nan 8.210 nan 0.000 0.458 227 L N 4.025 125.400 121.223 0.253 0.000 2.354 227 L HA 0.160 4.500 4.340 0.000 0.000 0.212 227 L C 0.906 177.956 176.870 0.300 0.000 1.091 227 L CA 0.762 55.770 54.840 0.280 0.000 0.828 227 L CB -0.958 41.192 42.059 0.151 0.000 0.973 227 L HN 0.761 nan 8.230 nan 0.000 0.461 228 S N -2.808 113.099 115.700 0.345 0.000 2.587 228 S HA 0.558 5.028 4.470 0.000 0.000 0.269 228 S C -2.075 172.862 174.600 0.563 0.000 1.154 228 S CA -0.743 57.599 58.200 0.235 0.000 0.824 228 S CB 2.388 65.675 63.200 0.146 0.000 1.118 228 S HN 0.124 nan 8.310 nan 0.000 0.462 229 W N 1.949 123.451 121.300 0.336 0.000 3.827 229 W HA 0.625 5.285 4.660 0.000 0.000 0.307 229 W C -1.573 175.234 176.519 0.480 0.000 1.204 229 W CA -0.201 57.465 57.345 0.534 0.000 1.250 229 W CB 1.263 31.186 29.460 0.772 0.000 1.281 229 W HN 1.248 nan 8.180 nan 0.000 0.494 230 S N 4.652 120.503 115.700 0.251 0.000 2.542 230 S HA 0.882 5.352 4.470 0.000 0.000 0.293 230 S C -1.503 172.879 174.600 -0.362 0.000 1.089 230 S CA -0.639 57.464 58.200 -0.161 0.000 0.961 230 S CB 2.588 65.745 63.200 -0.071 0.000 1.062 230 S HN 0.619 nan 8.310 nan 0.000 0.483 231 F N 1.057 120.397 119.950 -1.017 0.000 2.591 231 F HA 0.737 5.265 4.527 0.000 0.000 0.309 231 F C -0.677 174.672 175.800 -0.751 0.000 1.098 231 F CA -0.114 57.297 58.000 -0.982 0.000 0.937 231 F CB 2.173 40.115 39.000 -1.764 0.000 1.250 231 F HN 0.799 nan 8.300 nan 0.000 0.447 232 S N 3.792 118.903 115.700 -0.982 0.000 2.572 232 S HA 0.897 5.367 4.470 0.000 0.000 0.274 232 S C -1.650 172.635 174.600 -0.526 0.000 1.150 232 S CA -0.163 57.726 58.200 -0.517 0.000 0.944 232 S CB 1.320 64.334 63.200 -0.311 0.000 1.071 232 S HN 1.204 nan 8.310 nan 0.000 0.479 233 A N 2.866 125.600 122.820 -0.142 0.000 2.455 233 A HA 0.817 5.138 4.320 0.000 0.000 0.300 233 A C -0.801 176.838 177.584 0.092 0.000 1.040 233 A CA -0.579 51.491 52.037 0.055 0.000 0.697 233 A CB 1.941 21.107 19.000 0.278 0.000 1.265 233 A HN 0.649 nan 8.150 nan 0.000 0.407 234 S N 1.917 117.682 115.700 0.108 0.000 2.552 234 S HA 0.590 5.060 4.470 0.000 0.000 0.314 234 S C -1.096 173.576 174.600 0.120 0.000 1.099 234 S CA -0.455 57.799 58.200 0.090 0.000 1.070 234 S CB 1.138 64.369 63.200 0.052 0.000 0.998 234 S HN 0.690 nan 8.310 nan 0.000 0.474 235 L N 6.671 127.961 121.223 0.112 0.000 2.353 235 L HA 0.504 4.844 4.340 0.000 0.000 0.270 235 L C -2.536 174.387 176.870 0.089 0.000 1.003 235 L CA -2.124 52.789 54.840 0.121 0.000 0.862 235 L CB 1.563 43.702 42.059 0.132 0.000 1.221 235 L HN 0.371 nan 8.230 nan 0.000 0.430 236 P HA 0.299 nan 4.420 nan 0.000 0.263 236 P C 0.128 177.464 177.300 0.060 0.000 1.276 236 P CA 0.629 63.765 63.100 0.061 0.000 0.986 236 P CB 0.297 32.031 31.700 0.056 0.000 1.105 237 G N 0.000 108.831 108.800 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 45.126 45.100 0.044 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925