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 1wbf_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 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 2.557 117.136 114.554 0.043 0.000 2.912 2 T HA 0.485 4.879 4.350 0.073 0.000 0.326 2 T C -0.224 174.500 174.700 0.041 0.000 1.080 2 T CA -0.387 61.733 62.100 0.035 0.000 1.000 2 T CB 0.003 68.877 68.868 0.011 0.000 1.008 2 T HN 0.635 nan 8.240 nan 0.000 0.473 3 I N 2.685 123.297 120.570 0.070 0.000 2.472 3 I HA 0.585 4.799 4.170 0.073 0.000 0.290 3 I C -0.379 175.757 176.117 0.032 0.000 1.016 3 I CA 0.197 61.553 61.300 0.093 0.000 1.348 3 I CB 0.767 38.871 38.000 0.173 0.000 1.417 3 I HN 0.521 nan 8.210 nan 0.000 0.521 4 S N 6.500 122.199 115.700 -0.001 0.000 2.550 4 S HA 0.732 5.246 4.470 0.073 0.000 0.270 4 S C -1.277 173.251 174.600 -0.122 0.000 1.145 4 S CA -0.487 57.620 58.200 -0.154 0.000 0.852 4 S CB 1.869 64.987 63.200 -0.137 0.000 1.119 4 S HN 0.574 nan 8.310 nan 0.000 0.465 5 F N -0.121 119.651 119.950 -0.296 0.000 2.665 5 F HA 0.850 5.424 4.527 0.078 0.000 0.308 5 F C -1.282 174.213 175.800 -0.507 0.000 1.112 5 F CA -0.812 56.911 58.000 -0.462 0.000 0.972 5 F CB 1.153 39.734 39.000 -0.699 0.000 1.295 5 F HN 0.512 nan 8.300 nan 0.000 0.440 6 N N 1.274 119.764 118.700 -0.349 0.000 2.324 6 N HA 0.634 5.418 4.740 0.073 0.000 0.285 6 N C -2.378 172.884 175.510 -0.414 0.000 1.076 6 N CA -0.748 52.120 53.050 -0.304 0.000 0.864 6 N CB 1.721 40.103 38.487 -0.174 0.000 1.632 6 N HN 0.601 nan 8.380 nan 0.000 0.478 7 F N 2.046 122.014 119.950 0.031 0.000 2.500 7 F HA 0.428 4.997 4.527 0.070 0.000 0.349 7 F C 1.217 176.904 175.800 -0.190 0.000 1.127 7 F CA -0.734 57.206 58.000 -0.099 0.000 0.998 7 F CB 1.467 40.333 39.000 -0.222 0.000 1.237 7 F HN 0.535 nan 8.300 nan 0.000 0.439 8 N N 1.681 120.381 118.700 0.000 0.000 2.409 8 N HA -0.040 4.744 4.740 0.073 0.000 0.179 8 N C -0.345 175.091 175.510 -0.123 0.000 1.032 8 N CA 0.479 53.509 53.050 -0.033 0.000 0.898 8 N CB 0.234 38.719 38.487 -0.004 0.000 0.971 8 N HN 0.693 nan 8.380 nan 0.000 0.441 9 Q N -1.046 118.602 119.800 -0.252 0.000 2.594 9 Q HA 0.259 4.643 4.340 0.073 0.000 0.278 9 Q C -1.627 174.046 176.000 -0.544 0.000 0.961 9 Q CA -0.826 54.751 55.803 -0.377 0.000 0.844 9 Q CB 0.607 29.217 28.738 -0.214 0.000 1.475 9 Q HN -0.132 nan 8.270 nan 0.000 0.389 10 F N 0.474 120.345 119.950 -0.132 0.000 2.378 10 F HA 0.573 5.142 4.527 0.070 0.000 0.325 10 F C 0.250 175.870 175.800 -0.300 0.000 1.097 10 F CA -0.250 57.659 58.000 -0.152 0.000 1.079 10 F CB 1.099 40.029 39.000 -0.117 0.000 1.240 10 F HN 0.550 nan 8.300 nan 0.000 0.519 11 H N -1.083 118.132 119.070 0.242 0.000 2.797 11 H HA 0.359 4.960 4.556 0.074 0.000 0.372 11 H C -0.988 174.416 175.328 0.126 0.000 1.168 11 H CA -1.054 55.087 56.048 0.155 0.000 1.163 11 H CB 1.363 31.204 29.762 0.132 0.000 1.778 11 H HN 0.501 nan 8.280 nan 0.000 0.551 12 Q N 0.595 120.531 119.800 0.225 0.000 2.327 12 Q HA 0.284 4.668 4.340 0.073 0.000 0.254 12 Q C 0.654 176.728 176.000 0.122 0.000 0.952 12 Q CA 0.605 56.489 55.803 0.133 0.000 0.884 12 Q CB 0.741 29.538 28.738 0.097 0.000 1.224 12 Q HN 1.011 nan 8.270 nan 0.000 0.422 13 N N 0.670 119.422 118.700 0.087 0.000 2.948 13 N HA -0.210 4.574 4.740 0.073 0.000 0.239 13 N C 0.087 175.649 175.510 0.087 0.000 0.954 13 N CA 1.073 54.164 53.050 0.070 0.000 0.941 13 N CB -1.785 36.736 38.487 0.057 0.000 1.101 13 N HN 0.686 nan 8.380 nan 0.000 0.579 14 E N 0.652 120.928 120.200 0.127 0.000 2.729 14 E HA 0.154 4.548 4.350 0.073 0.000 0.246 14 E C 1.077 177.746 176.600 0.115 0.000 0.984 14 E CA 0.798 57.297 56.400 0.167 0.000 0.951 14 E CB 0.181 30.005 29.700 0.206 0.000 0.914 14 E HN 0.700 nan 8.360 nan 0.000 0.509 15 E N 3.213 123.479 120.200 0.109 0.000 2.072 15 E HA -0.209 4.185 4.350 0.073 0.000 0.191 15 E C 1.109 177.725 176.600 0.028 0.000 0.985 15 E CA 0.960 57.392 56.400 0.054 0.000 0.801 15 E CB 0.071 29.795 29.700 0.041 0.000 0.750 15 E HN 0.640 nan 8.360 nan 0.000 0.452 16 Q N 0.060 119.918 119.800 0.097 0.000 2.466 16 Q HA 0.093 4.477 4.340 0.073 0.000 0.210 16 Q C 0.126 176.151 176.000 0.042 0.000 0.961 16 Q CA 0.282 56.107 55.803 0.037 0.000 0.953 16 Q CB 0.346 29.250 28.738 0.276 0.000 1.011 16 Q HN 0.201 nan 8.270 nan 0.000 0.516 17 L N 0.293 121.551 121.223 0.058 0.000 2.354 17 L HA 0.468 4.852 4.340 0.073 0.000 0.269 17 L C -0.513 176.350 176.870 -0.012 0.000 1.005 17 L CA -0.689 54.172 54.840 0.036 0.000 0.819 17 L CB 2.103 44.166 42.059 0.007 0.000 1.311 17 L HN -0.144 nan 8.230 nan 0.000 0.423 18 K N 3.295 123.687 120.400 -0.013 0.000 2.559 18 K HA 0.428 4.792 4.320 0.073 0.000 0.249 18 K C -1.378 175.213 176.600 -0.014 0.000 0.958 18 K CA -0.842 55.431 56.287 -0.023 0.000 0.901 18 K CB 1.743 34.222 32.500 -0.034 0.000 1.124 18 K HN 0.204 nan 8.250 nan 0.000 0.437 19 L N 2.659 123.869 121.223 -0.022 0.000 2.375 19 L HA 0.376 4.760 4.340 0.073 0.000 0.271 19 L C 0.179 177.039 176.870 -0.016 0.000 1.107 19 L CA -0.027 54.797 54.840 -0.026 0.000 0.806 19 L CB 0.979 43.016 42.059 -0.037 0.000 1.146 19 L HN 0.539 nan 8.230 nan 0.000 0.447 20 Q N 2.531 122.324 119.800 -0.012 0.000 2.359 20 Q HA 0.581 4.965 4.340 0.073 0.000 0.274 20 Q C -0.338 175.654 176.000 -0.013 0.000 1.074 20 Q CA -0.890 54.907 55.803 -0.011 0.000 0.810 20 Q CB 2.919 31.655 28.738 -0.003 0.000 1.342 20 Q HN 0.431 nan 8.270 nan 0.000 0.427 21 R N 0.659 121.149 120.500 -0.016 0.000 3.982 21 R HA -0.210 4.174 4.340 0.073 0.000 0.360 21 R C 0.316 176.610 176.300 -0.011 0.000 0.241 21 R CA 1.774 57.864 56.100 -0.016 0.000 1.177 21 R CB -1.451 28.837 30.300 -0.019 0.000 1.024 21 R HN 0.840 nan 8.270 nan 0.000 0.550 22 D N 1.499 121.895 120.400 -0.007 0.000 2.347 22 D HA 0.175 4.860 4.640 0.073 0.000 0.215 22 D C 0.515 176.813 176.300 -0.004 0.000 0.976 22 D CA 1.004 55.004 54.000 0.000 0.000 0.884 22 D CB -0.262 40.545 40.800 0.012 0.000 0.915 22 D HN 0.558 nan 8.370 nan 0.000 0.526 23 A N 1.452 124.263 122.820 -0.014 0.000 2.540 23 A HA 0.296 4.660 4.320 0.073 0.000 0.239 23 A C 0.702 178.264 177.584 -0.036 0.000 1.061 23 A CA 0.221 52.239 52.037 -0.032 0.000 0.758 23 A CB 0.002 18.974 19.000 -0.045 0.000 0.991 23 A HN 0.302 nan 8.150 nan 0.000 0.502 24 R N 0.968 121.440 120.500 -0.047 0.000 2.692 24 R HA 0.700 5.084 4.340 0.073 0.000 0.269 24 R C -1.836 174.432 176.300 -0.053 0.000 1.030 24 R CA -0.918 55.160 56.100 -0.037 0.000 0.882 24 R CB 0.978 31.270 30.300 -0.013 0.000 1.250 24 R HN 0.398 nan 8.270 nan 0.000 0.465 25 I N 2.279 122.829 120.570 -0.032 0.000 2.321 25 I HA 0.238 4.452 4.170 0.073 0.000 0.291 25 I C 0.529 176.656 176.117 0.017 0.000 0.998 25 I CA -0.581 60.708 61.300 -0.018 0.000 1.227 25 I CB 1.951 39.958 38.000 0.011 0.000 1.368 25 I HN 0.829 nan 8.210 nan 0.000 0.466 26 S N 3.518 119.231 115.700 0.022 0.000 2.624 26 S HA 0.122 4.636 4.470 0.073 0.000 0.263 26 S C 1.375 176.004 174.600 0.048 0.000 1.287 26 S CA -0.006 58.213 58.200 0.031 0.000 0.990 26 S CB 1.355 64.572 63.200 0.028 0.000 0.950 26 S HN 0.740 nan 8.310 nan 0.000 0.561 27 S N 0.986 116.714 115.700 0.045 0.000 2.419 27 S HA -0.120 4.394 4.470 0.073 0.000 0.233 27 S C 1.795 176.429 174.600 0.057 0.000 1.016 27 S CA 1.170 59.403 58.200 0.054 0.000 0.974 27 S CB -1.907 61.319 63.200 0.045 0.000 0.786 27 S HN 1.150 nan 8.310 nan 0.000 0.492 28 N N 0.357 119.086 118.700 0.048 0.000 2.571 28 N HA 0.385 5.170 4.740 0.073 0.000 0.189 28 N C 1.182 176.719 175.510 0.045 0.000 1.154 28 N CA 1.390 54.466 53.050 0.044 0.000 0.907 28 N CB -1.128 37.382 38.487 0.038 0.000 0.977 28 N HN 1.511 nan 8.380 nan 0.000 0.449 29 S N -2.275 113.456 115.700 0.052 0.000 3.244 29 S HA -0.034 4.480 4.470 0.073 0.000 0.279 29 S C 0.280 174.958 174.600 0.130 0.000 1.293 29 S CA 0.695 58.919 58.200 0.041 0.000 0.990 29 S CB -2.266 nan 63.200 nan 0.000 1.202 29 S HN 0.919 nan 8.310 nan 0.000 0.666 30 V N 1.507 121.492 119.914 0.118 0.000 2.435 30 V HA 0.741 4.905 4.120 0.073 0.000 0.290 30 V C 0.316 176.442 176.094 0.053 0.000 1.030 30 V CA -0.654 61.726 62.300 0.133 0.000 0.881 30 V CB 1.627 33.495 31.823 0.074 0.000 0.983 30 V HN 0.726 nan 8.190 nan 0.000 0.445 31 L N 5.727 126.923 121.223 -0.045 0.000 2.283 31 L HA 0.417 4.801 4.340 0.073 0.000 0.287 31 L C 0.186 176.950 176.870 -0.176 0.000 1.073 31 L CA 0.386 55.052 54.840 -0.290 0.000 0.822 31 L CB 0.507 42.060 42.059 -0.844 0.000 1.186 31 L HN 0.670 nan 8.230 nan 0.000 0.436 32 E N 5.827 125.963 120.200 -0.106 0.000 2.081 32 E HA 0.160 4.554 4.350 0.073 0.000 0.281 32 E C 0.688 177.255 176.600 -0.054 0.000 0.986 32 E CA -0.247 56.123 56.400 -0.050 0.000 0.796 32 E CB 1.258 30.950 29.700 -0.013 0.000 1.085 32 E HN 0.702 nan 8.360 nan 0.000 0.398 33 L N 1.758 122.955 121.223 -0.044 0.000 2.093 33 L HA -0.073 4.311 4.340 0.073 0.000 0.208 33 L C 1.362 178.243 176.870 0.018 0.000 1.085 33 L CA 1.093 55.914 54.840 -0.033 0.000 0.755 33 L CB -0.438 41.599 42.059 -0.038 0.000 0.904 33 L HN 0.539 nan 8.230 nan 0.000 0.435 34 T N -3.397 111.203 114.554 0.075 0.000 2.919 34 T HA 0.315 4.709 4.350 0.073 0.000 0.282 34 T C -0.141 174.604 174.700 0.075 0.000 1.020 34 T CA -1.007 61.151 62.100 0.096 0.000 0.994 34 T CB 1.695 70.682 68.868 0.198 0.000 1.180 34 T HN -0.128 nan 8.240 nan 0.000 0.566 35 K N 1.363 121.810 120.400 0.078 0.000 2.322 35 K HA 0.473 4.837 4.320 0.073 0.000 0.283 35 K C -0.629 176.015 176.600 0.073 0.000 1.042 35 K CA -0.454 55.874 56.287 0.068 0.000 0.958 35 K CB 0.962 33.505 32.500 0.071 0.000 0.984 35 K HN 0.590 nan 8.250 nan 0.000 0.473 36 V N 0.769 120.715 119.914 0.053 0.000 2.482 36 V HA 0.337 4.501 4.120 0.073 0.000 0.295 36 V C -0.248 175.871 176.094 0.042 0.000 1.026 36 V CA -1.207 61.121 62.300 0.047 0.000 0.856 36 V CB 1.195 33.034 31.823 0.027 0.000 1.001 36 V HN 0.405 nan 8.190 nan 0.000 0.424 37 V N 1.592 121.535 119.914 0.048 0.000 2.333 37 V HA 0.592 4.756 4.120 0.073 0.000 0.274 37 V C 0.642 176.756 176.094 0.033 0.000 1.028 37 V CA -0.254 62.069 62.300 0.040 0.000 0.851 37 V CB 0.262 32.111 31.823 0.044 0.000 1.000 37 V HN 1.248 nan 8.190 nan 0.000 0.456 38 N N 4.036 122.751 118.700 0.025 0.000 2.688 38 N HA -0.173 4.611 4.740 0.073 0.000 0.258 38 N C 1.226 176.747 175.510 0.017 0.000 1.016 38 N CA 1.834 54.896 53.050 0.020 0.000 0.747 38 N CB -1.118 37.381 38.487 0.019 0.000 0.895 38 N HN 2.128 nan 8.380 nan 0.000 0.543 39 G N -2.210 106.597 108.800 0.013 0.000 2.205 39 G HA2 -0.278 3.726 3.960 0.073 0.000 0.261 39 G HA3 -0.278 3.726 3.960 0.073 0.000 0.261 39 G C 0.006 174.902 174.900 -0.006 0.000 0.980 39 G CA 0.418 45.518 45.100 0.000 0.000 0.632 39 G HN 0.982 nan 8.290 nan 0.000 0.533 40 V N 2.878 122.805 119.914 0.022 0.000 2.357 40 V HA 0.527 4.691 4.120 0.073 0.000 0.284 40 V C -1.610 174.531 176.094 0.078 0.000 1.018 40 V CA -1.744 60.584 62.300 0.047 0.000 0.841 40 V CB 1.837 33.728 31.823 0.112 0.000 0.991 40 V HN 0.211 nan 8.190 nan 0.000 0.437 41 P HA 0.197 nan 4.420 nan 0.000 0.271 41 P C -0.217 177.196 177.300 0.188 0.000 1.216 41 P CA 0.165 63.325 63.100 0.100 0.000 0.776 41 P CB 0.966 32.693 31.700 0.046 0.000 0.881 42 T N 0.278 114.940 114.554 0.179 0.000 2.888 42 T HA 0.507 4.901 4.350 0.073 0.000 0.284 42 T C 0.335 175.231 174.700 0.328 0.000 1.017 42 T CA -0.798 61.440 62.100 0.231 0.000 1.022 42 T CB 0.814 69.810 68.868 0.212 0.000 1.013 42 T HN 0.503 nan 8.240 nan 0.000 0.465 43 W N 2.671 123.993 121.300 0.037 0.000 1.716 43 W HA 0.349 5.052 4.660 0.073 0.000 0.389 43 W C 0.405 176.926 176.519 0.004 0.000 1.745 43 W CA -1.089 56.264 57.345 0.014 0.000 1.911 43 W CB -1.587 27.860 29.460 -0.022 0.000 1.416 43 W HN 0.950 nan 8.180 nan 0.000 0.750 44 N N 0.115 118.610 118.700 -0.342 0.000 2.705 44 N HA -0.246 4.539 4.740 0.073 0.000 0.255 44 N C -1.263 174.153 175.510 -0.156 0.000 1.008 44 N CA 1.293 54.069 53.050 -0.456 0.000 0.742 44 N CB -1.145 36.848 38.487 -0.823 0.000 0.906 44 N HN 0.756 nan 8.380 nan 0.000 0.541 45 S N -0.411 115.257 115.700 -0.055 0.000 2.570 45 S HA 0.847 5.361 4.470 0.073 0.000 0.286 45 S C -0.948 173.648 174.600 -0.007 0.000 1.099 45 S CA -0.044 58.154 58.200 -0.003 0.000 0.913 45 S CB 1.813 65.050 63.200 0.062 0.000 1.085 45 S HN 0.261 nan 8.310 nan 0.000 0.480 46 T N 1.872 116.420 114.554 -0.010 0.000 3.041 46 T HA 0.719 5.113 4.350 0.073 0.000 0.321 46 T C -0.548 174.147 174.700 -0.009 0.000 1.184 46 T CA -0.587 61.504 62.100 -0.015 0.000 1.050 46 T CB 1.559 70.408 68.868 -0.032 0.000 1.159 46 T HN 0.981 nan 8.240 nan 0.000 0.469 47 G N 1.792 110.588 108.800 -0.008 0.000 2.720 47 G HA2 0.748 4.753 3.960 0.073 0.000 0.295 47 G HA3 0.748 4.753 3.960 0.073 0.000 0.295 47 G C -1.792 173.110 174.900 0.003 0.000 1.437 47 G CA -0.898 44.199 45.100 -0.006 0.000 0.886 47 G HN 0.657 nan 8.290 nan 0.000 0.509 48 R N -0.617 119.892 120.500 0.015 0.000 2.808 48 R HA 0.847 5.231 4.340 0.073 0.000 0.272 48 R C -0.930 175.399 176.300 0.048 0.000 0.995 48 R CA -0.891 55.249 56.100 0.066 0.000 0.917 48 R CB 2.622 32.978 30.300 0.093 0.000 1.217 48 R HN 0.879 nan 8.270 nan 0.000 0.471 49 A N 2.286 125.152 122.820 0.077 0.000 2.408 49 A HA 0.690 5.054 4.320 0.073 0.000 0.295 49 A C -1.256 176.350 177.584 0.036 0.000 1.040 49 A CA -0.667 51.389 52.037 0.031 0.000 0.707 49 A CB 0.934 19.917 19.000 -0.029 0.000 1.235 49 A HN 0.531 nan 8.150 nan 0.000 0.418 50 L N 1.291 122.540 121.223 0.044 0.000 2.354 50 L HA 0.493 4.877 4.340 0.073 0.000 0.264 50 L C -0.617 176.339 176.870 0.142 0.000 1.008 50 L CA -1.027 53.837 54.840 0.040 0.000 0.819 50 L CB 1.677 43.734 42.059 -0.003 0.000 1.339 50 L HN 0.746 nan 8.230 nan 0.000 0.420 51 Y N 1.179 121.508 120.300 0.049 0.000 2.442 51 Y HA 0.238 4.834 4.550 0.077 0.000 0.330 51 Y C 1.087 176.924 175.900 -0.105 0.000 1.129 51 Y CA -0.187 57.851 58.100 -0.104 0.000 1.365 51 Y CB 1.596 39.806 38.460 -0.415 0.000 1.233 51 Y HN 0.705 nan 8.280 nan 0.000 0.529 52 A N 5.601 128.090 122.820 -0.552 0.000 2.225 52 A HA -0.071 4.293 4.320 0.073 0.000 0.215 52 A C 0.908 178.242 177.584 -0.416 0.000 1.164 52 A CA 0.901 52.693 52.037 -0.409 0.000 0.710 52 A CB -0.448 18.363 19.000 -0.314 0.000 0.780 52 A HN 0.633 nan 8.150 nan 0.000 0.473 53 K N 0.114 120.149 120.400 -0.609 0.000 2.316 53 K HA 0.516 4.881 4.320 0.073 0.000 0.251 53 K C -3.255 173.311 176.600 -0.056 0.000 0.934 53 K CA -2.340 53.776 56.287 -0.285 0.000 0.802 53 K CB 1.811 34.151 32.500 -0.267 0.000 1.171 53 K HN -0.090 nan 8.250 nan 0.000 0.426 54 P HA 0.108 nan 4.420 nan 0.000 0.276 54 P C -1.158 176.185 177.300 0.073 0.000 1.244 54 P CA -0.746 62.367 63.100 0.023 0.000 0.801 54 P CB 0.993 32.691 31.700 -0.004 0.000 1.006 55 V N -1.190 118.766 119.914 0.069 0.000 2.815 55 V HA 0.487 4.651 4.120 0.073 0.000 0.314 55 V C -0.502 175.636 176.094 0.073 0.000 1.064 55 V CA -0.955 61.406 62.300 0.102 0.000 0.952 55 V CB 1.720 33.621 31.823 0.130 0.000 1.020 55 V HN 0.416 nan 8.190 nan 0.000 0.439 56 Q N 1.768 121.615 119.800 0.078 0.000 2.377 56 Q HA 0.392 4.776 4.340 0.073 0.000 0.249 56 Q C 0.718 176.782 176.000 0.107 0.000 1.005 56 Q CA -0.240 55.587 55.803 0.041 0.000 0.912 56 Q CB 1.669 30.417 28.738 0.018 0.000 1.223 56 Q HN 1.003 nan 8.270 nan 0.000 0.459 57 V N 3.161 123.155 119.914 0.133 0.000 2.719 57 V HA 0.150 4.314 4.120 0.073 0.000 0.252 57 V C 0.486 176.823 176.094 0.404 0.000 1.065 57 V CA 0.410 62.876 62.300 0.277 0.000 1.086 57 V CB -0.855 31.162 31.823 0.322 0.000 0.700 57 V HN 0.724 nan 8.190 nan 0.000 0.467 58 W N -1.116 120.247 121.300 0.105 0.000 3.005 58 W HA 0.696 5.399 4.660 0.072 0.000 0.343 58 W C -2.350 174.214 176.519 0.075 0.000 1.243 58 W CA -1.023 56.380 57.345 0.097 0.000 1.186 58 W CB 1.295 30.814 29.460 0.098 0.000 1.453 58 W HN -0.017 nan 8.180 nan 0.000 0.575 59 D N 0.235 120.771 120.400 0.227 0.000 2.505 59 D HA 0.414 5.098 4.640 0.073 0.000 0.249 59 D C 0.412 176.809 176.300 0.161 0.000 1.082 59 D CA -0.488 53.518 54.000 0.010 0.000 0.839 59 D CB 2.637 43.474 40.800 0.062 0.000 1.317 59 D HN 0.250 nan 8.370 nan 0.000 0.497 60 S N 1.182 116.844 115.700 -0.064 0.000 2.387 60 S HA -0.089 4.425 4.470 0.073 0.000 0.226 60 S C 1.759 176.443 174.600 0.139 0.000 1.026 60 S CA 1.053 59.347 58.200 0.157 0.000 0.972 60 S CB -0.003 63.205 63.200 0.014 0.000 0.814 60 S HN 0.650 nan 8.310 nan 0.000 0.477 61 T N 2.215 116.806 114.554 0.061 0.000 2.635 61 T HA -0.151 4.243 4.350 0.073 0.000 0.267 61 T C 2.331 177.077 174.700 0.076 0.000 1.040 61 T CA 2.080 64.213 62.100 0.054 0.000 1.156 61 T CB -0.772 68.112 68.868 0.027 0.000 0.863 61 T HN 0.738 nan 8.240 nan 0.000 0.430 62 T N -1.848 112.762 114.554 0.093 0.000 3.039 62 T HA 0.415 4.809 4.350 0.073 0.000 0.250 62 T C 1.893 176.667 174.700 0.123 0.000 1.052 62 T CA 0.971 63.129 62.100 0.095 0.000 1.125 62 T CB -0.055 68.864 68.868 0.086 0.000 0.908 62 T HN 0.622 nan 8.240 nan 0.000 0.473 63 G N 1.493 110.408 108.800 0.191 0.000 2.157 63 G HA2 -0.234 3.770 3.960 0.073 0.000 0.248 63 G HA3 -0.234 3.770 3.960 0.073 0.000 0.248 63 G C -0.171 174.841 174.900 0.188 0.000 0.979 63 G CA -0.077 45.145 45.100 0.203 0.000 0.650 63 G HN 0.691 nan 8.290 nan 0.000 0.529 64 N N -0.411 118.407 118.700 0.197 0.000 2.514 64 N HA 0.470 5.254 4.740 0.073 0.000 0.277 64 N C -0.371 175.293 175.510 0.256 0.000 1.126 64 N CA -0.035 53.120 53.050 0.176 0.000 0.978 64 N CB 2.378 40.947 38.487 0.136 0.000 1.106 64 N HN 0.189 nan 8.380 nan 0.000 0.461 65 V N 2.147 122.196 119.914 0.224 0.000 2.459 65 V HA 0.645 4.809 4.120 0.073 0.000 0.295 65 V C -0.192 176.069 176.094 0.278 0.000 1.029 65 V CA -0.571 61.907 62.300 0.298 0.000 0.874 65 V CB 1.027 33.001 31.823 0.251 0.000 0.985 65 V HN 0.783 nan 8.190 nan 0.000 0.438 66 A N 5.157 128.171 122.820 0.323 0.000 2.445 66 A HA 0.611 4.975 4.320 0.073 0.000 0.242 66 A C 0.495 178.298 177.584 0.364 0.000 1.075 66 A CA 0.139 52.354 52.037 0.296 0.000 0.777 66 A CB 0.231 19.409 19.000 0.296 0.000 1.013 66 A HN 0.954 nan 8.150 nan 0.000 0.493 67 S N -0.023 115.822 115.700 0.241 0.000 2.608 67 S HA 0.809 5.323 4.470 0.073 0.000 0.291 67 S C -0.643 174.089 174.600 0.219 0.000 1.146 67 S CA -0.222 58.078 58.200 0.167 0.000 1.043 67 S CB 0.794 64.000 63.200 0.009 0.000 1.037 67 S HN 0.887 nan 8.310 nan 0.000 0.520 68 F N -0.476 119.490 119.950 0.027 0.000 2.668 68 F HA 0.782 5.358 4.527 0.082 0.000 0.309 68 F C -0.984 174.663 175.800 -0.255 0.000 1.117 68 F CA -0.912 56.965 58.000 -0.205 0.000 0.951 68 F CB 1.358 40.195 39.000 -0.272 0.000 1.323 68 F HN 0.519 nan 8.300 nan 0.000 0.451 69 E N 1.011 121.105 120.200 -0.177 0.000 2.290 69 E HA 0.498 4.892 4.350 0.073 0.000 0.274 69 E C -1.911 174.561 176.600 -0.213 0.000 0.889 69 E CA -0.614 55.685 56.400 -0.169 0.000 0.760 69 E CB 2.481 32.077 29.700 -0.175 0.000 1.206 69 E HN 0.905 nan 8.360 nan 0.000 0.419 70 T N 3.130 117.671 114.554 -0.021 0.000 2.893 70 T HA 0.626 5.020 4.350 0.073 0.000 0.293 70 T C -1.286 173.525 174.700 0.185 0.000 1.027 70 T CA -0.528 61.643 62.100 0.118 0.000 0.988 70 T CB 0.967 70.003 68.868 0.280 0.000 1.043 70 T HN 0.453 nan 8.240 nan 0.000 0.461 71 R N 2.408 123.093 120.500 0.308 0.000 2.621 71 R HA 0.754 5.138 4.340 0.073 0.000 0.284 71 R C -1.450 175.162 176.300 0.521 0.000 0.998 71 R CA -0.731 55.511 56.100 0.235 0.000 0.895 71 R CB 1.718 32.068 30.300 0.084 0.000 1.195 71 R HN 0.643 nan 8.270 nan 0.000 0.450 72 F N -1.826 118.266 119.950 0.236 0.000 2.693 72 F HA 0.664 5.246 4.527 0.092 0.000 0.309 72 F C -1.343 174.521 175.800 0.107 0.000 1.129 72 F CA -0.959 57.208 58.000 0.278 0.000 0.948 72 F CB 1.570 40.816 39.000 0.411 0.000 1.315 72 F HN 0.254 nan 8.300 nan 0.000 0.447 73 S N 1.624 117.453 115.700 0.216 0.000 2.513 73 S HA 0.852 5.366 4.470 0.073 0.000 0.299 73 S C -1.195 173.485 174.600 0.134 0.000 1.087 73 S CA -0.640 57.541 58.200 -0.031 0.000 1.012 73 S CB 1.701 64.870 63.200 -0.052 0.000 1.044 73 S HN 0.795 nan 8.310 nan 0.000 0.485 74 F N -0.836 119.108 119.950 -0.010 0.000 2.664 74 F HA 0.919 5.486 4.527 0.066 0.000 0.329 74 F C -0.414 175.389 175.800 0.005 0.000 1.090 74 F CA -1.187 56.816 58.000 0.004 0.000 0.978 74 F CB 1.323 40.316 39.000 -0.011 0.000 1.378 74 F HN 0.487 nan 8.300 nan 0.000 0.495 75 S N 0.874 116.819 115.700 0.408 0.000 2.619 75 S HA 0.741 5.255 4.470 0.073 0.000 0.280 75 S C -1.553 173.224 174.600 0.294 0.000 1.150 75 S CA -0.507 57.859 58.200 0.277 0.000 0.978 75 S CB 0.759 64.030 63.200 0.119 0.000 1.041 75 S HN 0.664 nan 8.310 nan 0.000 0.485 76 I N 4.562 125.308 120.570 0.294 0.000 2.411 76 I HA 0.461 4.675 4.170 0.073 0.000 0.284 76 I C -0.038 176.120 176.117 0.068 0.000 1.012 76 I CA -0.524 60.862 61.300 0.144 0.000 1.119 76 I CB 1.559 39.694 38.000 0.225 0.000 1.261 76 I HN 0.499 nan 8.210 nan 0.000 0.448 77 R N 6.182 126.670 120.500 -0.019 0.000 2.295 77 R HA 0.419 4.803 4.340 0.073 0.000 0.324 77 R C -0.838 175.408 176.300 -0.089 0.000 0.968 77 R CA -0.448 55.626 56.100 -0.044 0.000 0.837 77 R CB 0.978 31.244 30.300 -0.056 0.000 1.133 77 R HN 0.558 nan 8.270 nan 0.000 0.450 78 Q N 6.176 125.930 119.800 -0.076 0.000 2.563 78 Q HA 0.200 4.584 4.340 0.073 0.000 0.232 78 Q C -1.655 174.246 176.000 -0.166 0.000 1.106 78 Q CA -1.889 53.859 55.803 -0.091 0.000 0.913 78 Q CB 1.800 30.526 28.738 -0.019 0.000 1.175 78 Q HN 0.571 nan 8.270 nan 0.000 0.540 79 P HA -0.144 nan 4.420 nan 0.000 0.216 79 P C -0.148 176.848 177.300 -0.507 0.000 1.153 79 P CA 1.106 63.884 63.100 -0.537 0.000 0.848 79 P CB 0.208 31.356 31.700 -0.919 0.000 0.787 80 F N 0.342 120.282 119.950 -0.018 0.000 2.384 80 F HA 0.367 4.938 4.527 0.074 0.000 0.359 80 F C -1.472 174.317 175.800 -0.018 0.000 1.143 80 F CA -2.848 55.136 58.000 -0.027 0.000 1.216 80 F CB -0.027 38.949 39.000 -0.040 0.000 1.512 80 F HN -0.060 nan 8.300 nan 0.000 0.573 81 P HA -0.120 nan 4.420 nan 0.000 0.219 81 P C 0.651 177.987 177.300 0.061 0.000 1.146 81 P CA 1.353 64.488 63.100 0.059 0.000 0.808 81 P CB 0.218 31.937 31.700 0.032 0.000 0.779 82 R N 0.093 120.626 120.500 0.055 0.000 2.740 82 R HA 0.440 4.824 4.340 0.073 0.000 0.282 82 R C -2.352 173.909 176.300 -0.066 0.000 0.969 82 R CA -1.733 54.359 56.100 -0.012 0.000 0.918 82 R CB -0.764 29.523 30.300 -0.021 0.000 1.175 82 R HN -0.009 nan 8.270 nan 0.000 0.464 83 P HA -0.006 nan 4.420 nan 0.000 0.227 83 P C -0.608 176.507 177.300 -0.307 0.000 1.161 83 P CA 1.047 63.947 63.100 -0.333 0.000 0.788 83 P CB 0.069 31.440 31.700 -0.548 0.000 0.822 84 H N -3.490 115.634 119.070 0.090 0.000 3.179 84 H HA 0.308 4.908 4.556 0.073 0.000 0.301 84 H C -3.378 172.011 175.328 0.100 0.000 1.382 84 H CA -1.908 54.218 56.048 0.129 0.000 1.605 84 H CB -0.099 29.804 29.762 0.235 0.000 2.343 84 H HN -0.178 nan 8.280 nan 0.000 0.372 85 P HA 0.458 nan 4.420 nan 0.000 0.272 85 P C -0.621 176.773 177.300 0.156 0.000 1.240 85 P CA 0.064 63.274 63.100 0.183 0.000 0.791 85 P CB 0.868 32.653 31.700 0.142 0.000 0.978 86 A N 0.507 123.395 122.820 0.113 0.000 2.597 86 A HA 0.385 4.749 4.320 0.073 0.000 0.292 86 A C -0.356 177.341 177.584 0.189 0.000 1.057 86 A CA -0.391 51.687 52.037 0.068 0.000 0.674 86 A CB 0.599 19.390 19.000 -0.349 0.000 1.278 86 A HN 0.449 nan 8.150 nan 0.000 0.416 87 D N -0.330 120.207 120.400 0.229 0.000 2.470 87 D HA 0.419 5.103 4.640 0.073 0.000 0.238 87 D C 0.810 177.352 176.300 0.404 0.000 1.054 87 D CA 1.664 55.797 54.000 0.221 0.000 0.896 87 D CB 1.445 42.288 40.800 0.072 0.000 1.118 87 D HN 1.424 nan 8.370 nan 0.000 0.497 88 G N 0.645 109.658 108.800 0.355 0.000 2.369 88 G HA2 0.296 4.300 3.960 0.073 0.000 0.307 88 G HA3 0.296 4.300 3.960 0.073 0.000 0.307 88 G C -1.903 172.978 174.900 -0.031 0.000 1.327 88 G CA -0.525 44.758 45.100 0.305 0.000 0.963 88 G HN 0.148 nan 8.290 nan 0.000 0.590 89 L N -1.740 119.440 121.223 -0.072 0.000 2.327 89 L HA 1.017 5.401 4.340 0.073 0.000 0.258 89 L C 0.075 176.872 176.870 -0.122 0.000 1.024 89 L CA -1.318 53.442 54.840 -0.134 0.000 0.825 89 L CB 1.877 43.869 42.059 -0.112 0.000 1.386 89 L HN 1.917 nan 8.230 nan 0.000 0.417 90 V N -1.483 118.411 119.914 -0.033 0.000 3.087 90 V HA 0.665 4.829 4.120 0.073 0.000 0.306 90 V C -1.177 175.061 176.094 0.240 0.000 1.187 90 V CA -0.581 61.744 62.300 0.042 0.000 0.999 90 V CB 1.720 33.433 31.823 -0.184 0.000 1.049 90 V HN 0.972 nan 8.190 nan 0.000 0.431 91 F N 5.886 125.930 119.950 0.157 0.000 2.404 91 F HA 0.910 5.487 4.527 0.083 0.000 0.339 91 F C -0.743 175.079 175.800 0.036 0.000 1.105 91 F CA -1.493 56.464 58.000 -0.072 0.000 1.087 91 F CB 1.380 40.377 39.000 -0.004 0.000 1.143 91 F HN 0.769 nan 8.300 nan 0.000 0.491 92 F N 5.209 124.467 119.950 -1.154 0.000 2.626 92 F HA 0.793 5.363 4.527 0.072 0.000 0.311 92 F C -2.050 173.302 175.800 -0.746 0.000 1.088 92 F CA -1.678 55.889 58.000 -0.723 0.000 0.949 92 F CB 1.167 39.933 39.000 -0.391 0.000 1.322 92 F HN 0.282 nan 8.300 nan 0.000 0.461 93 I N 2.563 122.979 120.570 -0.256 0.000 2.466 93 I HA 0.818 5.032 4.170 0.073 0.000 0.289 93 I C -0.528 175.693 176.117 0.173 0.000 1.026 93 I CA -0.916 60.280 61.300 -0.172 0.000 1.078 93 I CB 1.590 39.533 38.000 -0.095 0.000 1.249 93 I HN 1.030 nan 8.210 nan 0.000 0.429 94 A N 7.771 130.719 122.820 0.214 0.000 2.594 94 A HA 0.889 5.253 4.320 0.073 0.000 0.291 94 A C -2.913 174.813 177.584 0.237 0.000 1.105 94 A CA -1.482 50.769 52.037 0.355 0.000 0.694 94 A CB 1.827 21.182 19.000 0.591 0.000 1.291 94 A HN 0.398 nan 8.150 nan 0.000 0.410 95 P HA 0.290 nan 4.420 nan 0.000 0.270 95 P C -2.597 174.753 177.300 0.083 0.000 1.223 95 P CA -0.667 62.519 63.100 0.142 0.000 0.785 95 P CB -0.492 31.296 31.700 0.146 0.000 0.923 96 P HA 0.038 nan 4.420 nan 0.000 0.274 96 P C -0.154 177.133 177.300 -0.023 0.000 1.264 96 P CA 0.084 63.187 63.100 0.005 0.000 0.795 96 P CB -0.019 31.676 31.700 -0.008 0.000 1.064 97 N N -1.779 116.899 118.700 -0.036 0.000 2.688 97 N HA -0.127 4.657 4.740 0.073 0.000 0.258 97 N C -0.532 174.918 175.510 -0.100 0.000 1.016 97 N CA 1.221 54.236 53.050 -0.058 0.000 0.747 97 N CB -1.786 36.671 38.487 -0.051 0.000 0.895 97 N HN 0.546 nan 8.380 nan 0.000 0.543 98 T N -4.143 110.341 114.554 -0.118 0.000 2.885 98 T HA 0.743 5.137 4.350 0.073 0.000 0.285 98 T C 0.274 174.869 174.700 -0.175 0.000 1.019 98 T CA -0.619 61.341 62.100 -0.232 0.000 1.010 98 T CB 2.248 70.890 68.868 -0.378 0.000 1.022 98 T HN 0.411 nan 8.240 nan 0.000 0.466 99 Q N 0.817 120.493 119.800 -0.208 0.000 2.215 99 Q HA 0.636 5.020 4.340 0.073 0.000 0.256 99 Q C 0.276 176.198 176.000 -0.130 0.000 0.972 99 Q CA -1.056 54.666 55.803 -0.134 0.000 0.889 99 Q CB 0.152 28.825 28.738 -0.110 0.000 1.281 99 Q HN 0.904 nan 8.270 nan 0.000 0.456 100 T N 2.060 116.562 114.554 -0.086 0.000 2.822 100 T HA 0.375 4.769 4.350 0.073 0.000 0.288 100 T C 1.075 175.739 174.700 -0.060 0.000 0.991 100 T CA 0.374 62.428 62.100 -0.076 0.000 1.176 100 T CB 0.028 68.863 68.868 -0.054 0.000 0.951 100 T HN 0.918 nan 8.240 nan 0.000 0.526 101 G N 2.702 111.475 108.800 -0.045 0.000 2.468 101 G HA2 0.253 4.257 3.960 0.073 0.000 0.264 101 G HA3 0.253 4.257 3.960 0.073 0.000 0.264 101 G C 0.048 174.946 174.900 -0.003 0.000 1.460 101 G CA -0.595 44.499 45.100 -0.011 0.000 1.060 101 G HN 0.588 nan 8.290 nan 0.000 0.543 102 E N -0.306 119.919 120.200 0.043 0.000 2.349 102 E HA 0.367 4.761 4.350 0.073 0.000 0.265 102 E C 0.870 177.520 176.600 0.083 0.000 1.064 102 E CA -0.057 56.398 56.400 0.091 0.000 0.886 102 E CB 1.090 30.929 29.700 0.231 0.000 1.036 102 E HN 0.445 nan 8.360 nan 0.000 0.413 103 G N 0.298 109.093 108.800 -0.009 0.000 2.735 103 G HA2 0.419 4.423 3.960 0.073 0.000 0.192 103 G HA3 0.419 4.423 3.960 0.073 0.000 0.192 103 G C 0.614 175.431 174.900 -0.139 0.000 1.547 103 G CA 0.287 45.353 45.100 -0.057 0.000 1.080 103 G HN 0.670 nan 8.290 nan 0.000 0.569 104 G N -0.790 107.910 108.800 -0.167 0.000 2.596 104 G HA2 0.037 4.041 3.960 0.073 0.000 0.295 104 G HA3 0.037 4.041 3.960 0.073 0.000 0.295 104 G C 1.367 176.090 174.900 -0.296 0.000 1.240 104 G CA 0.934 45.903 45.100 -0.218 0.000 0.985 104 G HN 1.780 nan 8.290 nan 0.000 0.555 105 G N -1.320 107.306 108.800 -0.290 0.000 2.882 105 G HA2 0.266 4.270 3.960 0.073 0.000 0.206 105 G HA3 0.266 4.270 3.960 0.073 0.000 0.206 105 G C 1.014 175.653 174.900 -0.434 0.000 1.155 105 G CA 1.534 46.461 45.100 -0.289 0.000 0.800 105 G HN 0.527 nan 8.290 nan 0.000 0.524 106 Y N -1.341 118.711 120.300 -0.413 0.000 2.458 106 Y HA 0.295 4.888 4.550 0.072 0.000 0.254 106 Y C 1.132 176.891 175.900 -0.236 0.000 1.120 106 Y CA -1.944 56.008 58.100 -0.246 0.000 1.282 106 Y CB -0.111 38.323 38.460 -0.043 0.000 1.109 106 Y HN 0.210 nan 8.280 nan 0.000 0.526 107 F N -0.895 119.142 119.950 0.144 0.000 2.871 107 F HA -0.225 4.350 4.527 0.080 0.000 0.326 107 F C 1.627 177.385 175.800 -0.070 0.000 0.675 107 F CA 0.958 58.961 58.000 0.004 0.000 1.188 107 F CB -1.827 37.161 39.000 -0.019 0.000 1.567 107 F HN 0.118 nan 8.300 nan 0.000 0.325 108 G N 0.218 109.054 108.800 0.059 0.000 2.132 108 G HA2 -0.272 3.732 3.960 0.073 0.000 0.234 108 G HA3 -0.272 3.732 3.960 0.073 0.000 0.234 108 G C 0.680 175.506 174.900 -0.124 0.000 0.989 108 G CA 0.558 45.644 45.100 -0.023 0.000 0.676 108 G HN 1.120 nan 8.290 nan 0.000 0.522 109 I N -5.039 115.439 120.570 -0.154 0.000 4.530 109 I HA 0.505 4.719 4.170 0.073 0.000 0.318 109 I C 0.661 176.617 176.117 -0.269 0.000 1.257 109 I CA -0.460 60.616 61.300 -0.374 0.000 1.301 109 I CB 0.490 38.004 38.000 -0.811 0.000 1.297 109 I HN 0.025 nan 8.210 nan 0.000 0.451 110 Y N 3.977 124.081 120.300 -0.327 0.000 2.341 110 Y HA 0.568 5.163 4.550 0.076 0.000 0.340 110 Y C -0.763 174.950 175.900 -0.311 0.000 0.997 110 Y CA -1.662 56.249 58.100 -0.314 0.000 1.149 110 Y CB 0.657 38.917 38.460 -0.334 0.000 1.171 110 Y HN 0.129 nan 8.280 nan 0.000 0.494 111 N N 8.096 126.487 118.700 -0.515 0.000 2.524 111 N HA 0.410 5.194 4.740 0.073 0.000 0.261 111 N C -2.504 172.602 175.510 -0.673 0.000 0.998 111 N CA -2.570 50.180 53.050 -0.500 0.000 0.915 111 N CB 2.074 40.477 38.487 -0.140 0.000 1.187 111 N HN 0.284 nan 8.380 nan 0.000 0.507 112 P HA 0.007 nan 4.420 nan 0.000 0.222 112 P C 0.841 177.989 177.300 -0.255 0.000 1.147 112 P CA 0.944 63.681 63.100 -0.606 0.000 0.790 112 P CB 0.381 31.779 31.700 -0.502 0.000 0.780 113 L N -2.442 118.668 121.223 -0.190 0.000 2.591 113 L HA 0.152 4.536 4.340 0.073 0.000 0.228 113 L C 0.941 177.772 176.870 -0.065 0.000 1.133 113 L CA 0.546 55.327 54.840 -0.097 0.000 0.880 113 L CB 0.064 42.081 42.059 -0.070 0.000 1.033 113 L HN -0.130 nan 8.230 nan 0.000 0.450 114 S N -0.250 115.412 115.700 -0.063 0.000 2.680 114 S HA 0.300 4.814 4.470 0.073 0.000 0.153 114 S C -2.480 172.162 174.600 0.071 0.000 1.224 114 S CA -0.921 57.277 58.200 -0.004 0.000 1.197 114 S CB 0.188 63.383 63.200 -0.009 0.000 1.634 114 S HN -0.114 nan 8.310 nan 0.000 0.422 115 P HA 0.269 nan 4.420 nan 0.000 0.266 115 P C -1.039 176.405 177.300 0.240 0.000 1.193 115 P CA 0.176 63.345 63.100 0.115 0.000 0.770 115 P CB 0.087 31.816 31.700 0.048 0.000 0.836 116 Y N -0.229 120.124 120.300 0.089 0.000 2.581 116 Y HA 0.674 5.268 4.550 0.074 0.000 0.337 116 Y C -3.053 172.919 175.900 0.120 0.000 1.108 116 Y CA -3.298 54.855 58.100 0.088 0.000 1.033 116 Y CB 0.135 38.647 38.460 0.087 0.000 1.318 116 Y HN 0.209 nan 8.280 nan 0.000 0.459 117 P HA 0.390 nan 4.420 nan 0.000 0.275 117 P C -1.212 176.133 177.300 0.076 0.000 1.228 117 P CA 0.233 63.326 63.100 -0.013 0.000 0.786 117 P CB 1.034 32.757 31.700 0.038 0.000 0.927 118 F N -0.254 119.625 119.950 -0.118 0.000 2.688 118 F HA 0.560 5.129 4.527 0.070 0.000 0.308 118 F C -2.072 173.695 175.800 -0.056 0.000 1.117 118 F CA -1.351 56.605 58.000 -0.072 0.000 0.976 118 F CB 0.647 39.537 39.000 -0.184 0.000 1.291 118 F HN 0.049 nan 8.300 nan 0.000 0.439 119 V N 2.376 122.465 119.914 0.292 0.000 2.540 119 V HA 0.983 5.147 4.120 0.073 0.000 0.302 119 V C -0.266 176.004 176.094 0.294 0.000 1.035 119 V CA -0.243 62.176 62.300 0.198 0.000 0.873 119 V CB 0.978 32.867 31.823 0.111 0.000 0.992 119 V HN 1.373 nan 8.190 nan 0.000 0.428 120 A N 3.703 126.695 122.820 0.287 0.000 2.594 120 A HA 0.883 5.247 4.320 0.073 0.000 0.295 120 A C -1.422 176.270 177.584 0.180 0.000 1.071 120 A CA -0.564 51.606 52.037 0.222 0.000 0.685 120 A CB 2.068 21.180 19.000 0.187 0.000 1.285 120 A HN 0.640 nan 8.150 nan 0.000 0.405 121 V N 2.034 122.063 119.914 0.192 0.000 2.417 121 V HA 0.528 4.692 4.120 0.073 0.000 0.291 121 V C -0.066 175.965 176.094 -0.105 0.000 1.024 121 V CA -0.330 62.018 62.300 0.080 0.000 0.861 121 V CB 1.307 33.243 31.823 0.189 0.000 0.985 121 V HN 1.001 nan 8.190 nan 0.000 0.436 122 E N 3.914 123.944 120.200 -0.283 0.000 2.227 122 E HA 0.661 5.055 4.350 0.073 0.000 0.268 122 E C -1.753 174.530 176.600 -0.528 0.000 0.907 122 E CA -0.741 55.426 56.400 -0.388 0.000 0.786 122 E CB 1.999 31.495 29.700 -0.339 0.000 1.191 122 E HN 0.419 nan 8.360 nan 0.000 0.411 123 F N 1.784 121.727 119.950 -0.012 0.000 2.434 123 F HA 0.254 4.814 4.527 0.054 0.000 0.367 123 F C -0.208 175.668 175.800 0.127 0.000 1.093 123 F CA -0.897 57.204 58.000 0.169 0.000 1.085 123 F CB 1.302 40.312 39.000 0.017 0.000 1.322 123 F HN 0.433 nan 8.300 nan 0.000 0.452 124 D N 1.749 122.275 120.400 0.209 0.000 2.232 124 D HA 0.184 4.868 4.640 0.073 0.000 0.242 124 D C 0.827 177.121 176.300 -0.010 0.000 1.093 124 D CA 0.101 54.175 54.000 0.124 0.000 0.845 124 D CB 1.798 42.617 40.800 0.032 0.000 1.124 124 D HN 0.605 nan 8.370 nan 0.000 0.467 125 T N 0.592 115.234 114.554 0.147 0.000 3.010 125 T HA 0.178 4.572 4.350 0.073 0.000 0.257 125 T C 0.254 175.058 174.700 0.173 0.000 1.020 125 T CA -0.399 61.770 62.100 0.115 0.000 0.938 125 T CB 0.032 69.022 68.868 0.203 0.000 1.049 125 T HN 0.194 nan 8.240 nan 0.000 0.522 126 F N 2.304 122.242 119.950 -0.020 0.000 2.493 126 F HA 0.591 5.162 4.527 0.072 0.000 0.329 126 F C -0.165 175.551 175.800 -0.141 0.000 1.126 126 F CA -2.095 55.855 58.000 -0.084 0.000 0.937 126 F CB 1.704 40.649 39.000 -0.091 0.000 1.146 126 F HN -0.179 nan 8.300 nan 0.000 0.442 127 R N 5.343 125.394 120.500 -0.749 0.000 2.419 127 R HA 0.223 4.607 4.340 0.073 0.000 0.305 127 R C -0.608 175.119 176.300 -0.955 0.000 1.242 127 R CA -0.072 55.637 56.100 -0.652 0.000 1.105 127 R CB -0.373 29.703 30.300 -0.372 0.000 1.116 127 R HN 0.805 nan 8.270 nan 0.000 0.523 128 N N -0.346 117.784 118.700 -0.950 0.000 2.327 128 N HA -0.015 4.769 4.740 0.073 0.000 0.257 128 N C 1.474 176.513 175.510 -0.786 0.000 1.281 128 N CA 0.238 52.640 53.050 -1.081 0.000 0.942 128 N CB 0.549 37.929 38.487 -1.845 0.000 1.199 128 N HN 0.391 nan 8.380 nan 0.000 0.532 129 T N -2.879 111.298 114.554 -0.630 0.000 2.867 129 T HA -0.146 4.248 4.350 0.073 0.000 0.268 129 T C 1.110 175.747 174.700 -0.106 0.000 1.057 129 T CA 1.042 62.986 62.100 -0.260 0.000 1.136 129 T CB -0.464 68.354 68.868 -0.083 0.000 0.874 129 T HN 0.780 nan 8.240 nan 0.000 0.466 130 W N 1.391 122.686 121.300 -0.008 0.000 3.400 130 W HA 0.617 5.319 4.660 0.070 0.000 0.347 130 W C -0.843 175.686 176.519 0.017 0.000 1.218 130 W CA -1.622 55.731 57.345 0.014 0.000 1.837 130 W CB -0.286 29.202 29.460 0.046 0.000 1.067 130 W HN -0.111 nan 8.180 nan 0.000 0.701 131 D N 1.685 122.032 120.400 -0.087 0.000 2.433 131 D HA 0.367 5.051 4.640 0.073 0.000 0.236 131 D C -2.232 174.066 176.300 -0.004 0.000 1.026 131 D CA -1.594 52.412 54.000 0.011 0.000 0.884 131 D CB 2.793 43.549 40.800 -0.073 0.000 1.384 131 D HN -0.182 nan 8.370 nan 0.000 0.477 132 P HA 0.200 nan 4.420 nan 0.000 0.287 132 P C -0.572 176.781 177.300 0.089 0.000 1.296 132 P CA -0.602 62.482 63.100 -0.027 0.000 0.811 132 P CB 0.823 32.441 31.700 -0.137 0.000 1.211 133 Q N 0.533 120.371 119.800 0.063 0.000 2.368 133 Q HA 0.038 4.423 4.340 0.073 0.000 0.331 133 Q C -0.372 175.725 176.000 0.162 0.000 1.086 133 Q CA 0.728 56.574 55.803 0.070 0.000 1.031 133 Q CB -0.863 27.899 28.738 0.040 0.000 1.125 133 Q HN 0.308 nan 8.270 nan 0.000 0.389 134 I N 2.507 123.090 120.570 0.021 0.000 2.676 134 I HA 0.705 4.919 4.170 0.073 0.000 0.309 134 I C -2.274 173.735 176.117 -0.179 0.000 0.990 134 I CA -2.600 58.622 61.300 -0.129 0.000 1.168 134 I CB 0.898 38.781 38.000 -0.195 0.000 1.343 134 I HN 0.515 nan 8.210 nan 0.000 0.482 135 P HA 0.396 nan 4.420 nan 0.000 0.278 135 P C -1.345 175.585 177.300 -0.618 0.000 1.258 135 P CA -0.143 62.572 63.100 -0.641 0.000 0.811 135 P CB 0.534 31.588 31.700 -1.075 0.000 1.063 136 H N -1.342 117.562 119.070 -0.277 0.000 3.064 136 H HA 0.489 5.087 4.556 0.070 0.000 0.352 136 H C -1.252 174.274 175.328 0.330 0.000 1.260 136 H CA -0.908 55.175 56.048 0.059 0.000 1.160 136 H CB 0.427 30.219 29.762 0.049 0.000 1.879 136 H HN 0.140 nan 8.280 nan 0.000 0.544 137 I N 1.162 122.050 120.570 0.530 0.000 2.488 137 I HA 0.571 4.785 4.170 0.073 0.000 0.299 137 I C 0.605 176.823 176.117 0.169 0.000 0.984 137 I CA -0.453 60.963 61.300 0.192 0.000 1.250 137 I CB 1.818 39.847 38.000 0.049 0.000 1.389 137 I HN 0.769 nan 8.210 nan 0.000 0.488 138 G N 5.199 114.024 108.800 0.042 0.000 2.719 138 G HA2 0.660 4.664 3.960 0.073 0.000 0.298 138 G HA3 0.660 4.664 3.960 0.073 0.000 0.298 138 G C -1.133 173.783 174.900 0.026 0.000 1.411 138 G CA -0.568 44.574 45.100 0.070 0.000 0.991 138 G HN 0.442 nan 8.290 nan 0.000 0.509 139 I N 1.799 122.395 120.570 0.044 0.000 2.331 139 I HA 0.275 4.489 4.170 0.073 0.000 0.292 139 I C -0.889 175.259 176.117 0.053 0.000 0.998 139 I CA -0.663 60.672 61.300 0.058 0.000 1.267 139 I CB 1.665 39.706 38.000 0.068 0.000 1.386 139 I HN 0.236 nan 8.210 nan 0.000 0.476 140 D N 6.247 126.692 120.400 0.075 0.000 2.375 140 D HA 0.417 5.101 4.640 0.073 0.000 0.247 140 D C -0.660 175.623 176.300 -0.028 0.000 1.061 140 D CA -0.208 53.823 54.000 0.052 0.000 0.834 140 D CB 2.781 43.693 40.800 0.186 0.000 1.247 140 D HN 0.043 nan 8.370 nan 0.000 0.489 141 V N 3.115 122.920 119.914 -0.181 0.000 2.357 141 V HA 0.199 4.363 4.120 0.073 0.000 0.281 141 V C 0.407 176.177 176.094 -0.540 0.000 1.015 141 V CA -0.761 61.363 62.300 -0.294 0.000 0.827 141 V CB 0.576 32.299 31.823 -0.166 0.000 1.018 141 V HN 0.694 nan 8.190 nan 0.000 0.432 142 N N 1.721 119.792 118.700 -1.048 0.000 2.900 142 N HA -0.206 4.578 4.740 0.073 0.000 0.240 142 N C 0.307 175.119 175.510 -1.163 0.000 0.953 142 N CA 1.489 53.775 53.050 -1.272 0.000 0.950 142 N CB -0.470 37.656 38.487 -0.602 0.000 1.102 142 N HN 0.772 nan 8.380 nan 0.000 0.593 143 S N -1.121 114.027 115.700 -0.919 0.000 2.607 143 S HA 0.560 5.074 4.470 0.073 0.000 0.273 143 S C 0.274 174.597 174.600 -0.462 0.000 1.148 143 S CA -0.313 57.381 58.200 -0.843 0.000 0.833 143 S CB 1.695 64.536 63.200 -0.598 0.000 1.130 143 S HN 0.463 nan 8.310 nan 0.000 0.470 144 V N 0.885 120.475 119.914 -0.540 0.000 3.577 144 V HA 0.524 4.688 4.120 0.073 0.000 0.294 144 V C 0.154 176.181 176.094 -0.111 0.000 1.317 144 V CA 0.166 62.389 62.300 -0.128 0.000 1.169 144 V CB -0.977 30.876 31.823 0.050 0.000 1.011 144 V HN 0.611 nan 8.190 nan 0.000 0.426 145 I N 1.870 122.312 120.570 -0.213 0.000 2.316 145 I HA 0.292 4.506 4.170 0.073 0.000 0.286 145 I C 0.557 176.655 176.117 -0.031 0.000 1.107 145 I CA -0.140 61.116 61.300 -0.074 0.000 1.219 145 I CB 0.411 38.338 38.000 -0.122 0.000 1.455 145 I HN 0.097 nan 8.210 nan 0.000 0.498 146 S N 2.682 118.408 115.700 0.043 0.000 2.571 146 S HA -0.080 4.434 4.470 0.073 0.000 0.298 146 S C 1.679 176.277 174.600 -0.003 0.000 1.280 146 S CA 0.390 58.606 58.200 0.027 0.000 1.052 146 S CB 0.733 63.963 63.200 0.050 0.000 0.799 146 S HN 0.803 nan 8.310 nan 0.000 0.501 147 T N 0.258 114.807 114.554 -0.009 0.000 2.809 147 T HA 0.065 4.459 4.350 0.073 0.000 0.260 147 T C 0.383 175.084 174.700 0.002 0.000 1.039 147 T CA 0.635 62.729 62.100 -0.011 0.000 1.141 147 T CB -0.007 68.854 68.868 -0.012 0.000 0.869 147 T HN 0.329 nan 8.240 nan 0.000 0.437 148 K N 2.214 122.622 120.400 0.013 0.000 2.371 148 K HA 0.560 4.924 4.320 0.073 0.000 0.251 148 K C -0.615 175.995 176.600 0.016 0.000 0.934 148 K CA -0.384 55.914 56.287 0.019 0.000 0.798 148 K CB 2.136 34.658 32.500 0.038 0.000 1.204 148 K HN 0.561 nan 8.250 nan 0.000 0.427 149 T N -2.275 112.281 114.554 0.003 0.000 2.903 149 T HA 0.646 5.040 4.350 0.073 0.000 0.299 149 T C -1.091 173.639 174.700 0.049 0.000 1.093 149 T CA -0.869 61.225 62.100 -0.009 0.000 1.002 149 T CB 1.734 70.493 68.868 -0.182 0.000 1.127 149 T HN 0.213 nan 8.240 nan 0.000 0.488 150 V N 3.476 123.464 119.914 0.122 0.000 2.711 150 V HA 0.685 4.849 4.120 0.073 0.000 0.304 150 V C -2.747 173.497 176.094 0.249 0.000 1.097 150 V CA -2.158 60.251 62.300 0.181 0.000 0.906 150 V CB 2.485 34.438 31.823 0.217 0.000 1.015 150 V HN 0.960 nan 8.190 nan 0.000 0.427 151 P HA 0.452 nan 4.420 nan 0.000 0.281 151 P C -1.340 176.026 177.300 0.110 0.000 1.249 151 P CA -0.122 63.070 63.100 0.153 0.000 0.810 151 P CB 1.251 33.012 31.700 0.101 0.000 1.008 152 F N -2.137 117.738 119.950 -0.126 0.000 2.643 152 F HA 0.652 5.230 4.527 0.085 0.000 0.314 152 F C -1.033 174.676 175.800 -0.151 0.000 1.096 152 F CA -1.015 56.685 58.000 -0.500 0.000 0.953 152 F CB 0.855 39.335 39.000 -0.867 0.000 1.345 152 F HN 0.024 nan 8.300 nan 0.000 0.468 153 T N 3.952 118.579 114.554 0.121 0.000 2.770 153 T HA 0.438 4.832 4.350 0.073 0.000 0.297 153 T C -0.558 174.172 174.700 0.051 0.000 0.997 153 T CA -0.338 61.803 62.100 0.068 0.000 0.949 153 T CB 0.802 69.739 68.868 0.114 0.000 0.941 153 T HN 0.726 nan 8.240 nan 0.000 0.457 154 L N 3.398 124.628 121.223 0.013 0.000 2.456 154 L HA 0.290 4.674 4.340 0.073 0.000 0.272 154 L C 0.223 176.878 176.870 -0.359 0.000 1.189 154 L CA 0.019 54.816 54.840 -0.072 0.000 0.846 154 L CB 0.495 42.640 42.059 0.143 0.000 1.111 154 L HN 0.468 nan 8.230 nan 0.000 0.475 155 D N 3.371 123.363 120.400 -0.680 0.000 2.456 155 D HA 0.073 4.757 4.640 0.073 0.000 0.219 155 D C -0.334 175.885 176.300 -0.134 0.000 1.126 155 D CA -0.235 53.524 54.000 -0.400 0.000 0.890 155 D CB -0.110 40.454 40.800 -0.392 0.000 1.025 155 D HN 0.453 nan 8.370 nan 0.000 0.511 156 N N 2.844 121.497 118.700 -0.078 0.000 2.418 156 N HA 0.106 4.890 4.740 0.073 0.000 0.277 156 N C 1.303 176.805 175.510 -0.013 0.000 1.317 156 N CA 1.421 54.458 53.050 -0.023 0.000 0.922 156 N CB 0.236 38.705 38.487 -0.030 0.000 1.194 156 N HN 0.700 nan 8.380 nan 0.000 0.485 157 G N 1.777 110.585 108.800 0.014 0.000 2.225 157 G HA2 -0.223 3.781 3.960 0.073 0.000 0.254 157 G HA3 -0.223 3.781 3.960 0.073 0.000 0.254 157 G C 0.605 175.520 174.900 0.024 0.000 0.988 157 G CA 0.367 45.474 45.100 0.011 0.000 0.625 157 G HN 0.898 nan 8.290 nan 0.000 0.527 158 G N -0.533 108.284 108.800 0.028 0.000 2.588 158 G HA2 0.531 4.536 3.960 0.073 0.000 0.278 158 G HA3 0.531 4.536 3.960 0.073 0.000 0.278 158 G C -0.043 174.891 174.900 0.057 0.000 1.307 158 G CA -0.311 44.812 45.100 0.039 0.000 1.016 158 G HN 0.352 nan 8.290 nan 0.000 0.503 159 I N 0.534 121.130 120.570 0.042 0.000 2.392 159 I HA 0.559 4.773 4.170 0.073 0.000 0.295 159 I C 0.527 176.578 176.117 -0.109 0.000 0.985 159 I CA -1.259 60.013 61.300 -0.046 0.000 1.221 159 I CB 0.895 38.864 38.000 -0.052 0.000 1.366 159 I HN 0.502 nan 8.210 nan 0.000 0.467 160 A N 6.668 129.201 122.820 -0.478 0.000 2.343 160 A HA 0.744 5.108 4.320 0.073 0.000 0.316 160 A C -0.588 176.483 177.584 -0.855 0.000 1.104 160 A CA -0.717 50.755 52.037 -0.941 0.000 0.768 160 A CB 0.934 18.872 19.000 -1.769 0.000 1.213 160 A HN 0.680 nan 8.150 nan 0.000 0.456 161 N N 0.622 118.922 118.700 -0.668 0.000 2.362 161 N HA 0.623 5.407 4.740 0.073 0.000 0.298 161 N C -1.216 173.977 175.510 -0.528 0.000 1.048 161 N CA -0.252 52.508 53.050 -0.483 0.000 0.858 161 N CB 2.075 40.386 38.487 -0.295 0.000 1.218 161 N HN 0.324 nan 8.380 nan 0.000 0.488 162 V N 1.534 121.102 119.914 -0.576 0.000 2.638 162 V HA 0.471 4.635 4.120 0.073 0.000 0.306 162 V C -0.396 175.463 176.094 -0.390 0.000 1.052 162 V CA -0.790 61.178 62.300 -0.554 0.000 0.885 162 V CB 2.222 33.485 31.823 -0.934 0.000 0.999 162 V HN 0.307 nan 8.190 nan 0.000 0.424 163 V N 5.866 125.668 119.914 -0.188 0.000 2.487 163 V HA 0.595 4.759 4.120 0.073 0.000 0.298 163 V C -0.512 175.553 176.094 -0.047 0.000 1.028 163 V CA -0.424 61.816 62.300 -0.100 0.000 0.860 163 V CB 1.889 33.664 31.823 -0.080 0.000 0.991 163 V HN 0.718 nan 8.190 nan 0.000 0.427 164 I N 4.392 124.950 120.570 -0.019 0.000 2.439 164 I HA 0.521 4.736 4.170 0.073 0.000 0.285 164 I C -0.408 175.634 176.117 -0.126 0.000 1.021 164 I CA -0.456 60.842 61.300 -0.004 0.000 1.091 164 I CB 1.949 40.039 38.000 0.150 0.000 1.242 164 I HN 0.516 nan 8.210 nan 0.000 0.439 165 K N 5.243 125.411 120.400 -0.388 0.000 2.324 165 K HA 0.481 4.845 4.320 0.073 0.000 0.253 165 K C -1.805 174.397 176.600 -0.664 0.000 0.932 165 K CA -0.697 55.237 56.287 -0.588 0.000 0.799 165 K CB 1.901 33.970 32.500 -0.718 0.000 1.154 165 K HN 0.446 nan 8.250 nan 0.000 0.425 166 Y N 2.752 122.537 120.300 -0.859 0.000 2.326 166 Y HA 0.288 4.878 4.550 0.067 0.000 0.331 166 Y C -1.278 174.403 175.900 -0.364 0.000 0.962 166 Y CA -1.124 56.564 58.100 -0.685 0.000 1.167 166 Y CB 1.338 39.096 38.460 -1.171 0.000 1.148 166 Y HN 0.579 nan 8.280 nan 0.000 0.463 167 D N 4.880 124.901 120.400 -0.632 0.000 2.412 167 D HA 0.381 5.065 4.640 0.073 0.000 0.224 167 D C 0.783 176.689 176.300 -0.656 0.000 1.093 167 D CA 0.363 54.095 54.000 -0.447 0.000 0.850 167 D CB 1.566 42.251 40.800 -0.191 0.000 1.046 167 D HN 0.768 nan 8.370 nan 0.000 0.507 168 A N 3.077 125.630 122.820 -0.445 0.000 1.892 168 A HA -0.215 4.149 4.320 0.073 0.000 0.218 168 A C 2.200 179.676 177.584 -0.180 0.000 1.188 168 A CA 2.000 53.882 52.037 -0.259 0.000 0.631 168 A CB -0.610 18.377 19.000 -0.022 0.000 0.822 168 A HN 0.592 nan 8.150 nan 0.000 0.447 169 S N -0.407 115.211 115.700 -0.137 0.000 2.372 169 S HA -0.202 4.312 4.470 0.073 0.000 0.227 169 S C 1.993 176.534 174.600 -0.099 0.000 1.044 169 S CA 2.200 60.344 58.200 -0.092 0.000 1.050 169 S CB -0.769 62.384 63.200 -0.078 0.000 0.901 169 S HN 0.925 nan 8.310 nan 0.000 0.447 170 T N -2.234 112.236 114.554 -0.140 0.000 3.022 170 T HA 0.344 4.738 4.350 0.073 0.000 0.250 170 T C 0.457 175.089 174.700 -0.113 0.000 1.060 170 T CA 0.180 62.211 62.100 -0.115 0.000 1.013 170 T CB -0.162 68.635 68.868 -0.118 0.000 0.982 170 T HN 0.206 nan 8.240 nan 0.000 0.508 171 K N 0.336 120.620 120.400 -0.193 0.000 3.230 171 K HA -0.096 4.268 4.320 0.073 0.000 0.285 171 K C -0.524 176.057 176.600 -0.032 0.000 1.196 171 K CA 0.461 56.682 56.287 -0.109 0.000 0.838 171 K CB -2.381 30.141 32.500 0.036 0.000 1.262 171 K HN 0.612 nan 8.250 nan 0.000 0.492 172 I N 1.159 121.647 120.570 -0.137 0.000 2.342 172 I HA 0.185 4.399 4.170 0.073 0.000 0.291 172 I C -0.057 176.161 176.117 0.169 0.000 1.010 172 I CA -1.062 60.251 61.300 0.021 0.000 1.308 172 I CB 0.877 38.854 38.000 -0.038 0.000 1.400 172 I HN -0.036 nan 8.210 nan 0.000 0.488 173 L N 8.600 129.989 121.223 0.276 0.000 2.276 173 L HA 0.390 4.774 4.340 0.073 0.000 0.286 173 L C -0.602 176.423 176.870 0.258 0.000 1.024 173 L CA -0.024 54.993 54.840 0.295 0.000 0.826 173 L CB 0.263 42.489 42.059 0.280 0.000 1.211 173 L HN 0.554 nan 8.230 nan 0.000 0.422 174 H N 3.215 122.312 119.070 0.045 0.000 2.466 174 H HA 0.790 5.346 4.556 0.001 0.000 0.338 174 H C -1.073 174.290 175.328 0.057 0.000 1.091 174 H CA -1.395 54.676 56.048 0.038 0.000 1.207 174 H CB 1.378 31.142 29.762 0.003 0.000 1.466 174 H HN 0.291 nan 8.280 nan 0.000 0.493 175 V N 4.055 124.057 119.914 0.147 0.000 2.448 175 V HA 0.288 4.452 4.120 0.073 0.000 0.295 175 V C -0.385 175.776 176.094 0.112 0.000 1.025 175 V CA -0.857 61.512 62.300 0.115 0.000 0.859 175 V CB 1.705 33.609 31.823 0.135 0.000 0.988 175 V HN 0.669 nan 8.190 nan 0.000 0.431 176 V N 5.907 125.863 119.914 0.071 0.000 2.495 176 V HA 0.570 4.734 4.120 0.073 0.000 0.298 176 V C -0.596 175.498 176.094 0.001 0.000 1.031 176 V CA -0.634 61.691 62.300 0.042 0.000 0.871 176 V CB 1.709 33.532 31.823 -0.001 0.000 0.988 176 V HN 0.665 nan 8.190 nan 0.000 0.432 177 L N 6.592 127.825 121.223 0.017 0.000 2.376 177 L HA 0.826 5.210 4.340 0.073 0.000 0.275 177 L C -0.835 175.937 176.870 -0.163 0.000 0.987 177 L CA -0.038 54.732 54.840 -0.116 0.000 0.828 177 L CB 1.822 43.856 42.059 -0.041 0.000 1.249 177 L HN 0.449 nan 8.230 nan 0.000 0.409 178 V N 5.188 124.886 119.914 -0.359 0.000 2.656 178 V HA 0.512 4.676 4.120 0.073 0.000 0.307 178 V C -0.964 174.856 176.094 -0.457 0.000 1.051 178 V CA -0.346 61.791 62.300 -0.272 0.000 0.893 178 V CB 1.840 33.560 31.823 -0.172 0.000 0.999 178 V HN 0.542 nan 8.190 nan 0.000 0.426 179 F N 5.808 125.743 119.950 -0.024 0.000 2.359 179 F HA 0.423 5.004 4.527 0.090 0.000 0.370 179 F C -1.193 174.588 175.800 -0.032 0.000 1.077 179 F CA -2.244 55.732 58.000 -0.041 0.000 1.136 179 F CB 1.622 40.645 39.000 0.039 0.000 1.387 179 F HN 0.359 nan 8.300 nan 0.000 0.468 180 P HA -0.216 nan 4.420 nan 0.000 0.216 180 P C 1.457 178.789 177.300 0.053 0.000 1.157 180 P CA 1.646 64.768 63.100 0.036 0.000 0.880 180 P CB 0.306 32.002 31.700 -0.007 0.000 0.791 181 S N -0.388 115.350 115.700 0.064 0.000 2.400 181 S HA -0.110 4.404 4.470 0.073 0.000 0.232 181 S C 1.942 176.571 174.600 0.048 0.000 1.025 181 S CA 1.028 59.255 58.200 0.045 0.000 0.993 181 S CB -0.801 62.421 63.200 0.037 0.000 0.808 181 S HN 0.049 nan 8.310 nan 0.000 0.478 182 L N 0.287 121.559 121.223 0.081 0.000 2.307 182 L HA 0.280 4.664 4.340 0.073 0.000 0.211 182 L C 1.905 178.818 176.870 0.071 0.000 1.099 182 L CA 1.310 56.194 54.840 0.073 0.000 0.816 182 L CB -0.897 41.216 42.059 0.089 0.000 0.952 182 L HN 0.463 nan 8.230 nan 0.000 0.455 183 G N -1.256 107.591 108.800 0.078 0.000 2.176 183 G HA2 -0.297 3.707 3.960 0.073 0.000 0.253 183 G HA3 -0.297 3.707 3.960 0.073 0.000 0.253 183 G C 0.580 175.500 174.900 0.033 0.000 0.979 183 G CA 0.517 45.643 45.100 0.043 0.000 0.641 183 G HN 0.494 nan 8.290 nan 0.000 0.530 184 T N -0.440 114.163 114.554 0.082 0.000 2.919 184 T HA 0.650 5.044 4.350 0.073 0.000 0.302 184 T C 0.202 174.860 174.700 -0.071 0.000 1.031 184 T CA -0.145 61.962 62.100 0.012 0.000 1.127 184 T CB 2.145 71.113 68.868 0.167 0.000 0.952 184 T HN 0.545 nan 8.240 nan 0.000 0.540 185 I N 2.333 122.718 120.570 -0.309 0.000 2.499 185 I HA 0.392 4.606 4.170 0.073 0.000 0.288 185 I C -1.279 174.563 176.117 -0.459 0.000 1.048 185 I CA -1.125 60.025 61.300 -0.250 0.000 1.062 185 I CB 1.781 39.701 38.000 -0.134 0.000 1.238 185 I HN 0.666 nan 8.210 nan 0.000 0.426 186 Y N 3.264 123.603 120.300 0.064 0.000 2.409 186 Y HA 0.553 5.138 4.550 0.060 0.000 0.343 186 Y C 0.246 176.190 175.900 0.074 0.000 0.973 186 Y CA -0.755 57.406 58.100 0.102 0.000 1.064 186 Y CB 2.346 40.902 38.460 0.161 0.000 1.207 186 Y HN 0.332 nan 8.280 nan 0.000 0.452 187 T N 4.926 119.606 114.554 0.210 0.000 2.861 187 T HA 0.747 5.141 4.350 0.073 0.000 0.287 187 T C -1.522 173.269 174.700 0.151 0.000 1.003 187 T CA -0.535 61.652 62.100 0.146 0.000 0.977 187 T CB 0.625 69.545 68.868 0.086 0.000 0.996 187 T HN 0.657 nan 8.240 nan 0.000 0.448 188 I N 3.228 123.880 120.570 0.137 0.000 2.722 188 I HA 0.723 4.937 4.170 0.073 0.000 0.292 188 I C -1.444 174.744 176.117 0.118 0.000 1.267 188 I CA -0.565 60.809 61.300 0.122 0.000 1.036 188 I CB 1.670 39.745 38.000 0.125 0.000 1.281 188 I HN 0.858 nan 8.210 nan 0.000 0.423 189 A N 4.739 127.619 122.820 0.099 0.000 2.556 189 A HA 0.859 5.224 4.320 0.073 0.000 0.294 189 A C -1.871 175.761 177.584 0.080 0.000 1.091 189 A CA -0.390 51.709 52.037 0.104 0.000 0.704 189 A CB 2.128 21.180 19.000 0.086 0.000 1.300 189 A HN 0.653 nan 8.150 nan 0.000 0.406 190 D N -0.516 119.939 120.400 0.091 0.000 2.648 190 D HA 0.494 5.178 4.640 0.073 0.000 0.244 190 D C -1.535 174.819 176.300 0.089 0.000 1.244 190 D CA -0.292 53.752 54.000 0.073 0.000 0.772 190 D CB 1.223 42.064 40.800 0.067 0.000 1.379 190 D HN 0.385 nan 8.370 nan 0.000 0.428 191 I N 1.303 121.912 120.570 0.066 0.000 2.371 191 I HA 0.407 4.621 4.170 0.073 0.000 0.290 191 I C -0.315 175.858 176.117 0.093 0.000 1.028 191 I CA -0.276 61.069 61.300 0.076 0.000 1.345 191 I CB 1.304 39.327 38.000 0.038 0.000 1.407 191 I HN 0.082 nan 8.210 nan 0.000 0.501 192 V N 5.319 125.330 119.914 0.161 0.000 2.567 192 V HA 0.219 4.383 4.120 0.073 0.000 0.298 192 V C -0.768 175.433 176.094 0.178 0.000 1.047 192 V CA -0.690 61.690 62.300 0.134 0.000 0.880 192 V CB 1.885 33.778 31.823 0.115 0.000 1.009 192 V HN 0.605 nan 8.190 nan 0.000 0.429 193 D N 4.399 124.850 120.400 0.084 0.000 2.422 193 D HA 0.286 4.970 4.640 0.073 0.000 0.227 193 D C 1.200 177.497 176.300 -0.005 0.000 1.190 193 D CA -0.143 53.898 54.000 0.068 0.000 0.905 193 D CB 1.095 41.897 40.800 0.003 0.000 1.034 193 D HN 0.469 nan 8.370 nan 0.000 0.507 194 L N 2.860 124.084 121.223 0.002 0.000 2.263 194 L HA -0.195 4.189 4.340 0.073 0.000 0.216 194 L C 2.097 178.869 176.870 -0.164 0.000 1.111 194 L CA 0.988 55.788 54.840 -0.066 0.000 0.773 194 L CB -0.210 41.818 42.059 -0.052 0.000 0.906 194 L HN 0.325 nan 8.230 nan 0.000 0.439 195 K N -0.101 120.108 120.400 -0.319 0.000 2.062 195 K HA -0.135 4.229 4.320 0.073 0.000 0.205 195 K C 2.057 178.400 176.600 -0.427 0.000 1.051 195 K CA 1.037 56.904 56.287 -0.700 0.000 0.941 195 K CB -0.051 32.004 32.500 -0.742 0.000 0.719 195 K HN 0.394 nan 8.250 nan 0.000 0.440 196 Q N 0.115 119.776 119.800 -0.231 0.000 2.378 196 Q HA -0.041 4.343 4.340 0.073 0.000 0.205 196 Q C 1.774 177.726 176.000 -0.079 0.000 0.954 196 Q CA 0.637 56.358 55.803 -0.136 0.000 0.901 196 Q CB 0.398 29.077 28.738 -0.098 0.000 0.981 196 Q HN 0.092 nan 8.270 nan 0.000 0.483 197 V N -0.008 119.864 119.914 -0.070 0.000 2.627 197 V HA 0.065 4.229 4.120 0.073 0.000 0.239 197 V C 0.853 176.967 176.094 0.034 0.000 1.077 197 V CA 0.735 63.015 62.300 -0.034 0.000 1.103 197 V CB 0.272 32.064 31.823 -0.051 0.000 0.802 197 V HN 0.141 nan 8.190 nan 0.000 0.482 198 L N 1.498 122.772 121.223 0.086 0.000 2.334 198 L HA 0.481 4.865 4.340 0.073 0.000 0.270 198 L C -2.339 174.771 176.870 0.400 0.000 1.018 198 L CA -1.839 53.123 54.840 0.204 0.000 0.811 198 L CB 1.559 43.742 42.059 0.206 0.000 1.271 198 L HN 0.088 nan 8.230 nan 0.000 0.443 199 P HA 0.123 nan 4.420 nan 0.000 0.277 199 P C -0.007 177.417 177.300 0.207 0.000 1.271 199 P CA -0.409 62.881 63.100 0.317 0.000 0.795 199 P CB 0.921 32.709 31.700 0.146 0.000 1.101 200 E N -0.547 119.483 120.200 -0.284 0.000 2.130 200 E HA -0.087 4.307 4.350 0.073 0.000 0.196 200 E C 0.175 176.593 176.600 -0.303 0.000 0.998 200 E CA 1.319 57.250 56.400 -0.781 0.000 0.806 200 E CB -0.018 29.212 29.700 -0.784 0.000 0.738 200 E HN 0.369 nan 8.360 nan 0.000 0.459 201 S N -0.438 115.186 115.700 -0.126 0.000 2.503 201 S HA 0.456 4.970 4.470 0.073 0.000 0.301 201 S C -0.344 174.265 174.600 0.014 0.000 1.087 201 S CA -0.849 57.325 58.200 -0.043 0.000 1.042 201 S CB 2.208 65.379 63.200 -0.048 0.000 1.043 201 S HN 0.146 nan 8.310 nan 0.000 0.489 202 V N 0.702 120.631 119.914 0.026 0.000 3.156 202 V HA 0.692 4.856 4.120 0.073 0.000 0.310 202 V C -1.025 175.064 176.094 -0.008 0.000 1.234 202 V CA -1.130 61.188 62.300 0.030 0.000 1.065 202 V CB 1.723 33.572 31.823 0.043 0.000 1.088 202 V HN 0.812 nan 8.190 nan 0.000 0.451 203 N N -0.586 118.096 118.700 -0.030 0.000 2.319 203 N HA 0.793 5.577 4.740 0.073 0.000 0.305 203 N C -1.135 174.230 175.510 -0.242 0.000 1.103 203 N CA -0.693 52.307 53.050 -0.083 0.000 0.815 203 N CB 2.380 40.843 38.487 -0.040 0.000 1.288 203 N HN 0.901 nan 8.380 nan 0.000 0.493 204 V N -1.106 118.632 119.914 -0.294 0.000 2.769 204 V HA 1.051 5.215 4.120 0.073 0.000 0.312 204 V C 0.364 176.139 176.094 -0.531 0.000 1.061 204 V CA -0.432 61.555 62.300 -0.522 0.000 0.931 204 V CB 1.059 32.670 31.823 -0.353 0.000 1.010 204 V HN 0.847 nan 8.190 nan 0.000 0.433 205 G N 1.798 109.921 108.800 -1.128 0.000 2.356 205 G HA2 0.575 4.579 3.960 0.073 0.000 0.281 205 G HA3 0.575 4.579 3.960 0.073 0.000 0.281 205 G C -1.953 172.128 174.900 -1.364 0.000 1.246 205 G CA -0.614 43.839 45.100 -1.078 0.000 0.889 205 G HN 0.771 nan 8.290 nan 0.000 0.486 206 F N -0.270 119.429 119.950 -0.418 0.000 2.611 206 F HA 0.874 5.442 4.527 0.067 0.000 0.324 206 F C 0.452 176.323 175.800 0.119 0.000 1.061 206 F CA -0.911 56.989 58.000 -0.167 0.000 0.954 206 F CB 2.571 41.378 39.000 -0.321 0.000 1.301 206 F HN 0.526 nan 8.300 nan 0.000 0.482 207 S N 0.341 116.214 115.700 0.289 0.000 2.541 207 S HA 0.909 5.423 4.470 0.073 0.000 0.271 207 S C -1.455 173.163 174.600 0.031 0.000 1.133 207 S CA -0.377 57.891 58.200 0.112 0.000 0.876 207 S CB 1.529 64.700 63.200 -0.047 0.000 1.105 207 S HN 1.009 nan 8.310 nan 0.000 0.470 208 A N 1.784 124.593 122.820 -0.018 0.000 2.587 208 A HA 1.004 5.368 4.320 0.073 0.000 0.293 208 A C -1.062 176.463 177.584 -0.099 0.000 1.087 208 A CA -0.299 51.653 52.037 -0.140 0.000 0.692 208 A CB 1.496 20.320 19.000 -0.292 0.000 1.291 208 A HN 1.531 nan 8.150 nan 0.000 0.407 209 A N 0.190 122.919 122.820 -0.152 0.000 2.549 209 A HA 0.907 5.271 4.320 0.073 0.000 0.297 209 A C -0.252 177.341 177.584 0.015 0.000 1.061 209 A CA 0.101 52.112 52.037 -0.043 0.000 0.690 209 A CB 1.235 20.225 19.000 -0.017 0.000 1.287 209 A HN 1.922 nan 8.150 nan 0.000 0.402 210 T N -0.636 113.959 114.554 0.069 0.000 2.942 210 T HA 0.716 5.110 4.350 0.073 0.000 0.289 210 T C 0.746 175.450 174.700 0.007 0.000 1.044 210 T CA -0.092 62.089 62.100 0.135 0.000 1.023 210 T CB 1.247 70.232 68.868 0.196 0.000 1.123 210 T HN 1.906 nan 8.240 nan 0.000 0.512 211 G N 0.667 109.463 108.800 -0.007 0.000 2.351 211 G HA2 0.154 4.158 3.960 0.073 0.000 0.231 211 G HA3 0.154 4.158 3.960 0.073 0.000 0.231 211 G C -0.325 174.463 174.900 -0.188 0.000 1.163 211 G CA -0.041 44.989 45.100 -0.116 0.000 0.861 211 G HN 0.906 nan 8.290 nan 0.000 0.500 212 D N 1.554 121.803 120.400 -0.250 0.000 2.255 212 D HA 0.323 5.008 4.640 0.073 0.000 0.249 212 D C -0.462 175.563 176.300 -0.459 0.000 1.078 212 D CA -1.920 51.877 54.000 -0.337 0.000 0.896 212 D CB 1.548 42.200 40.800 -0.247 0.000 1.194 212 D HN 0.109 nan 8.370 nan 0.000 0.429 213 P HA -0.153 nan 4.420 nan 0.000 0.221 213 P C 0.768 177.895 177.300 -0.288 0.000 1.145 213 P CA 0.783 63.278 63.100 -1.009 0.000 0.795 213 P CB -0.001 31.083 31.700 -1.026 0.000 0.775 214 S N -1.096 114.480 115.700 -0.208 0.000 2.595 214 S HA 0.022 4.536 4.470 0.073 0.000 0.235 214 S C 2.061 176.648 174.600 -0.022 0.000 0.974 214 S CA 0.862 59.011 58.200 -0.085 0.000 0.942 214 S CB -1.389 61.759 63.200 -0.086 0.000 0.766 214 S HN 0.260 nan 8.310 nan 0.000 0.536 215 G N 0.591 109.388 108.800 -0.005 0.000 2.744 215 G HA2 0.338 4.342 3.960 0.073 0.000 0.211 215 G HA3 0.338 4.342 3.960 0.073 0.000 0.211 215 G C 0.997 175.976 174.900 0.132 0.000 1.146 215 G CA 0.336 45.471 45.100 0.058 0.000 0.787 215 G HN 1.113 nan 8.290 nan 0.000 0.534 216 K N -0.834 119.694 120.400 0.213 0.000 3.341 216 K HA -0.189 4.175 4.320 0.073 0.000 0.305 216 K C 0.469 177.170 176.600 0.170 0.000 1.270 216 K CA 1.740 58.164 56.287 0.228 0.000 0.897 216 K CB -2.503 30.065 32.500 0.114 0.000 1.264 216 K HN 0.503 nan 8.250 nan 0.000 0.468 217 Q N -1.054 118.882 119.800 0.226 0.000 2.363 217 Q HA 0.537 4.921 4.340 0.073 0.000 0.265 217 Q C 1.448 177.472 176.000 0.040 0.000 1.032 217 Q CA 0.308 56.150 55.803 0.065 0.000 0.746 217 Q CB 1.535 30.320 28.738 0.078 0.000 1.237 217 Q HN 0.702 nan 8.270 nan 0.000 0.475 218 R N 2.303 122.607 120.500 -0.327 0.000 2.236 218 R HA -0.015 4.369 4.340 0.073 0.000 0.208 218 R C 0.778 176.855 176.300 -0.371 0.000 1.036 218 R CA 1.044 56.768 56.100 -0.626 0.000 1.001 218 R CB -0.441 29.222 30.300 -1.062 0.000 0.896 218 R HN 0.401 nan 8.270 nan 0.000 0.464 219 N N 0.726 119.238 118.700 -0.313 0.000 2.421 219 N HA 0.163 4.947 4.740 0.073 0.000 0.201 219 N C -0.312 175.228 175.510 0.050 0.000 1.198 219 N CA 0.671 53.559 53.050 -0.270 0.000 0.838 219 N CB 0.827 39.153 38.487 -0.268 0.000 1.011 219 N HN 0.537 nan 8.380 nan 0.000 0.463 220 A N 0.089 122.962 122.820 0.088 0.000 2.880 220 A HA 0.532 4.896 4.320 0.073 0.000 0.328 220 A C 0.314 177.997 177.584 0.165 0.000 1.440 220 A CA -0.269 51.854 52.037 0.143 0.000 1.068 220 A CB 0.238 19.302 19.000 0.108 0.000 1.163 220 A HN 0.058 nan 8.150 nan 0.000 0.510 221 T N 0.618 115.300 114.554 0.213 0.000 2.700 221 T HA 0.641 5.035 4.350 0.073 0.000 0.307 221 T C -1.689 173.100 174.700 0.148 0.000 1.580 221 T CA 0.115 62.344 62.100 0.215 0.000 0.992 221 T CB 1.296 70.332 68.868 0.281 0.000 1.577 221 T HN 1.037 nan 8.240 nan 0.000 0.496 222 E N -0.549 119.682 120.200 0.050 0.000 2.421 222 E HA 0.449 4.844 4.350 0.073 0.000 0.278 222 E C -1.317 175.127 176.600 -0.260 0.000 1.141 222 E CA -1.075 55.259 56.400 -0.110 0.000 0.880 222 E CB 0.393 30.015 29.700 -0.129 0.000 1.381 222 E HN 0.763 nan 8.360 nan 0.000 0.436 223 T N -1.550 112.830 114.554 -0.290 0.000 2.927 223 T HA 0.582 4.976 4.350 0.073 0.000 0.281 223 T C -0.548 173.851 174.700 -0.502 0.000 0.998 223 T CA -0.506 61.439 62.100 -0.257 0.000 1.019 223 T CB 0.748 69.557 68.868 -0.098 0.000 1.061 223 T HN 0.580 nan 8.240 nan 0.000 0.518 224 H N 0.164 119.253 119.070 0.033 0.000 2.699 224 H HA 0.363 4.962 4.556 0.072 0.000 0.256 224 H C -1.196 174.118 175.328 -0.023 0.000 1.376 224 H CA -0.806 55.247 56.048 0.008 0.000 1.549 224 H CB 0.359 30.117 29.762 -0.007 0.000 1.686 224 H HN 0.566 nan 8.280 nan 0.000 0.550 225 D N 2.289 122.737 120.400 0.080 0.000 2.163 225 D HA 0.278 4.962 4.640 0.073 0.000 0.248 225 D C 0.210 176.536 176.300 0.043 0.000 1.035 225 D CA -0.463 53.557 54.000 0.034 0.000 0.872 225 D CB 2.282 43.109 40.800 0.045 0.000 1.183 225 D HN 0.262 nan 8.370 nan 0.000 0.445 226 I N 2.195 122.731 120.570 -0.056 0.000 2.404 226 I HA 0.109 4.323 4.170 0.073 0.000 0.293 226 I C 0.786 177.039 176.117 0.226 0.000 0.992 226 I CA -0.497 60.782 61.300 -0.034 0.000 1.149 226 I CB 1.800 39.522 38.000 -0.464 0.000 1.315 226 I HN 0.202 nan 8.210 nan 0.000 0.446 227 L N 3.784 125.186 121.223 0.298 0.000 2.362 227 L HA 0.185 4.569 4.340 0.073 0.000 0.204 227 L C 0.877 177.896 176.870 0.250 0.000 1.060 227 L CA 0.875 55.883 54.840 0.281 0.000 0.827 227 L CB -0.468 41.673 42.059 0.137 0.000 1.027 227 L HN 0.771 nan 8.230 nan 0.000 0.474 228 S N -2.884 112.986 115.700 0.285 0.000 2.570 228 S HA 0.607 5.121 4.470 0.073 0.000 0.270 228 S C -1.933 173.005 174.600 0.562 0.000 1.149 228 S CA -0.682 57.624 58.200 0.177 0.000 0.837 228 S CB 2.314 65.581 63.200 0.111 0.000 1.124 228 S HN 0.108 nan 8.310 nan 0.000 0.465 229 W N 1.981 123.502 121.300 0.368 0.000 3.827 229 W HA 0.636 5.336 4.660 0.066 0.000 0.307 229 W C -1.466 175.359 176.519 0.509 0.000 1.204 229 W CA -0.282 57.418 57.345 0.593 0.000 1.250 229 W CB 1.365 31.362 29.460 0.895 0.000 1.281 229 W HN 1.226 nan 8.180 nan 0.000 0.494 230 S N 4.486 120.333 115.700 0.246 0.000 2.570 230 S HA 0.895 5.410 4.470 0.073 0.000 0.286 230 S C -1.589 172.787 174.600 -0.373 0.000 1.099 230 S CA -0.663 57.415 58.200 -0.203 0.000 0.913 230 S CB 2.779 65.915 63.200 -0.106 0.000 1.085 230 S HN 0.640 nan 8.310 nan 0.000 0.480 231 F N 0.616 119.920 119.950 -1.076 0.000 2.619 231 F HA 0.748 5.321 4.527 0.077 0.000 0.308 231 F C -0.784 174.547 175.800 -0.782 0.000 1.097 231 F CA -0.056 57.372 58.000 -0.955 0.000 0.953 231 F CB 2.156 40.305 39.000 -1.418 0.000 1.287 231 F HN 0.837 nan 8.300 nan 0.000 0.446 232 S N 3.371 118.572 115.700 -0.831 0.000 2.536 232 S HA 0.924 5.438 4.470 0.073 0.000 0.271 232 S C -1.678 172.619 174.600 -0.505 0.000 1.134 232 S CA -0.060 57.853 58.200 -0.478 0.000 0.897 232 S CB 1.423 64.440 63.200 -0.305 0.000 1.094 232 S HN 1.296 nan 8.310 nan 0.000 0.473 233 A N 2.268 124.982 122.820 -0.176 0.000 2.520 233 A HA 0.824 5.188 4.320 0.073 0.000 0.298 233 A C -0.735 176.882 177.584 0.054 0.000 1.051 233 A CA -0.506 51.526 52.037 -0.009 0.000 0.690 233 A CB 1.664 20.766 19.000 0.171 0.000 1.281 233 A HN 1.427 nan 8.150 nan 0.000 0.402 234 S N 1.209 116.955 115.700 0.078 0.000 2.605 234 S HA 0.638 5.152 4.470 0.073 0.000 0.308 234 S C -1.177 173.484 174.600 0.101 0.000 1.113 234 S CA -0.512 57.729 58.200 0.069 0.000 1.049 234 S CB 1.199 64.418 63.200 0.032 0.000 1.001 234 S HN 1.477 nan 8.310 nan 0.000 0.480 235 L N 5.978 127.261 121.223 0.099 0.000 2.324 235 L HA 0.558 4.942 4.340 0.073 0.000 0.274 235 L C -1.506 175.411 176.870 0.079 0.000 1.012 235 L CA -2.022 52.883 54.840 0.109 0.000 0.859 235 L CB 1.001 43.131 42.059 0.118 0.000 1.224 235 L HN 0.516 nan 8.230 nan 0.000 0.429 236 P HA -0.049 nan 4.420 nan 0.000 0.213 236 P C 0.609 177.940 177.300 0.052 0.000 1.170 236 P CA 0.988 64.119 63.100 0.053 0.000 0.898 236 P CB 0.188 31.916 31.700 0.048 0.000 0.787 237 G N 0.000 108.838 108.800 0.063 0.000 5.446 237 G HA2 0.000 4.004 3.960 0.073 0.000 0.244 237 G HA3 0.000 4.004 3.960 0.073 0.000 0.244 237 G CA 0.000 45.135 45.100 0.058 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925