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 2zml_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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.529 32.500 0.048 0.000 1.064 2 T N 2.822 117.398 114.554 0.036 0.000 2.794 2 T HA 0.695 5.045 4.350 0.000 0.000 0.280 2 T C -0.488 174.236 174.700 0.039 0.000 0.987 2 T CA -0.639 61.477 62.100 0.027 0.000 0.993 2 T CB 0.657 69.526 68.868 0.002 0.000 0.939 2 T HN 0.607 nan 8.240 nan 0.000 0.449 3 I N 3.802 124.404 120.570 0.053 0.000 2.509 3 I HA 0.701 4.871 4.170 0.000 0.000 0.293 3 I C -0.460 175.683 176.117 0.043 0.000 1.020 3 I CA -0.323 61.034 61.300 0.095 0.000 1.088 3 I CB 1.635 39.740 38.000 0.175 0.000 1.267 3 I HN 0.838 nan 8.210 nan 0.000 0.430 4 S N 6.952 122.676 115.700 0.040 0.000 2.565 4 S HA 0.831 5.301 4.470 0.000 0.000 0.269 4 S C -1.166 173.415 174.600 -0.032 0.000 1.153 4 S CA -0.651 57.482 58.200 -0.112 0.000 0.835 4 S CB 2.166 65.266 63.200 -0.167 0.000 1.122 4 S HN 0.597 nan 8.310 nan 0.000 0.462 5 F N -0.666 119.128 119.950 -0.259 0.000 2.693 5 F HA 0.860 5.387 4.527 0.000 0.000 0.309 5 F C -1.219 174.319 175.800 -0.437 0.000 1.129 5 F CA -0.862 56.906 58.000 -0.387 0.000 0.948 5 F CB 1.237 39.909 39.000 -0.548 0.000 1.315 5 F HN 0.826 nan 8.300 nan 0.000 0.447 6 N N 0.454 118.976 118.700 -0.297 0.000 2.324 6 N HA 0.665 5.405 4.740 0.000 0.000 0.285 6 N C -2.392 172.835 175.510 -0.471 0.000 1.076 6 N CA -0.506 52.367 53.050 -0.295 0.000 0.864 6 N CB 1.761 40.138 38.487 -0.185 0.000 1.632 6 N HN 0.627 nan 8.380 nan 0.000 0.478 7 F N 1.979 121.919 119.950 -0.017 0.000 2.577 7 F HA 0.428 4.955 4.527 0.000 0.000 0.344 7 F C 1.117 176.773 175.800 -0.240 0.000 1.145 7 F CA -0.715 57.176 58.000 -0.181 0.000 0.996 7 F CB 1.534 40.339 39.000 -0.324 0.000 1.248 7 F HN 0.577 nan 8.300 nan 0.000 0.447 8 N N 1.376 120.040 118.700 -0.060 0.000 2.409 8 N HA -0.039 4.701 4.740 0.000 0.000 0.179 8 N C 0.226 175.656 175.510 -0.134 0.000 1.032 8 N CA 0.309 53.320 53.050 -0.065 0.000 0.898 8 N CB 0.312 38.774 38.487 -0.042 0.000 0.971 8 N HN 0.567 nan 8.380 nan 0.000 0.441 9 Q N -0.346 119.285 119.800 -0.282 0.000 2.782 9 Q HA 0.258 4.598 4.340 0.000 0.000 0.308 9 Q C -1.846 173.784 176.000 -0.618 0.000 0.883 9 Q CA -0.625 54.977 55.803 -0.335 0.000 0.755 9 Q CB 0.794 29.448 28.738 -0.139 0.000 1.454 9 Q HN -0.090 nan 8.270 nan 0.000 0.452 10 F N 0.834 120.733 119.950 -0.085 0.000 2.507 10 F HA 0.526 5.053 4.527 0.000 0.000 0.325 10 F C -0.055 175.712 175.800 -0.054 0.000 1.116 10 F CA -0.553 57.373 58.000 -0.124 0.000 0.930 10 F CB 1.572 40.517 39.000 -0.092 0.000 1.146 10 F HN 0.367 nan 8.300 nan 0.000 0.447 11 H N 1.423 120.624 119.070 0.218 0.000 2.533 11 H HA 0.347 4.903 4.556 0.000 0.000 0.343 11 H C -0.519 174.878 175.328 0.114 0.000 1.160 11 H CA -0.863 55.270 56.048 0.142 0.000 1.218 11 H CB 1.346 31.180 29.762 0.121 0.000 1.566 11 H HN 0.585 nan 8.280 nan 0.000 0.522 12 Q N 1.034 120.964 119.800 0.216 0.000 2.337 12 Q HA 0.049 4.389 4.340 0.000 0.000 0.270 12 Q C -0.023 176.040 176.000 0.105 0.000 1.002 12 Q CA 0.102 55.978 55.803 0.121 0.000 0.888 12 Q CB 0.416 29.202 28.738 0.080 0.000 1.222 12 Q HN 0.650 nan 8.270 nan 0.000 0.400 13 N N -0.138 118.606 118.700 0.074 0.000 2.925 13 N HA -0.198 4.543 4.740 0.000 0.000 0.244 13 N C -0.908 174.648 175.510 0.077 0.000 1.000 13 N CA 0.965 54.050 53.050 0.058 0.000 0.895 13 N CB -1.038 37.477 38.487 0.047 0.000 1.119 13 N HN 0.646 nan 8.380 nan 0.000 0.569 14 E N 0.903 121.170 120.200 0.111 0.000 2.694 14 E HA 0.160 4.510 4.350 0.000 0.000 0.250 14 E C 1.319 177.972 176.600 0.087 0.000 0.963 14 E CA 1.242 57.726 56.400 0.139 0.000 0.949 14 E CB 0.287 30.080 29.700 0.154 0.000 0.911 14 E HN 0.414 nan 8.360 nan 0.000 0.500 15 E N 4.485 124.735 120.200 0.084 0.000 2.347 15 E HA -0.140 4.210 4.350 0.000 0.000 0.196 15 E C 1.052 177.650 176.600 -0.004 0.000 1.008 15 E CA 1.004 57.423 56.400 0.032 0.000 0.852 15 E CB -0.331 29.385 29.700 0.027 0.000 0.783 15 E HN 0.547 nan 8.360 nan 0.000 0.505 16 Q N -1.018 118.809 119.800 0.046 0.000 2.246 16 Q HA 0.378 4.718 4.340 0.000 0.000 0.202 16 Q C -0.283 175.671 176.000 -0.077 0.000 0.883 16 Q CA 0.101 55.873 55.803 -0.051 0.000 0.952 16 Q CB 0.425 29.219 28.738 0.094 0.000 1.078 16 Q HN 0.460 nan 8.270 nan 0.000 0.493 17 L N 0.421 121.633 121.223 -0.019 0.000 2.386 17 L HA 0.442 4.782 4.340 0.000 0.000 0.271 17 L C -0.198 176.647 176.870 -0.042 0.000 0.993 17 L CA -0.539 54.291 54.840 -0.016 0.000 0.819 17 L CB 2.187 44.236 42.059 -0.016 0.000 1.294 17 L HN -0.293 nan 8.230 nan 0.000 0.414 18 K N 3.394 123.769 120.400 -0.042 0.000 2.316 18 K HA 0.483 4.803 4.320 0.000 0.000 0.267 18 K C -1.265 175.318 176.600 -0.028 0.000 1.025 18 K CA -0.800 55.462 56.287 -0.043 0.000 0.896 18 K CB 1.342 33.809 32.500 -0.055 0.000 1.124 18 K HN 0.238 nan 8.250 nan 0.000 0.451 19 L N 3.191 124.395 121.223 -0.031 0.000 2.312 19 L HA 0.312 4.652 4.340 0.000 0.000 0.281 19 L C -0.003 176.853 176.870 -0.023 0.000 1.070 19 L CA 0.094 54.915 54.840 -0.032 0.000 0.805 19 L CB 1.318 43.353 42.059 -0.040 0.000 1.174 19 L HN 0.511 nan 8.230 nan 0.000 0.434 20 Q N 3.252 123.041 119.800 -0.017 0.000 2.394 20 Q HA 0.631 4.971 4.340 0.000 0.000 0.273 20 Q C -0.307 175.683 176.000 -0.016 0.000 1.089 20 Q CA -0.971 54.824 55.803 -0.014 0.000 0.812 20 Q CB 2.588 31.322 28.738 -0.007 0.000 1.353 20 Q HN 0.418 nan 8.270 nan 0.000 0.438 21 R N 0.640 121.130 120.500 -0.017 0.000 3.910 21 R HA -0.219 4.121 4.340 0.000 0.000 0.415 21 R C 0.293 176.585 176.300 -0.013 0.000 0.241 21 R CA 1.672 57.762 56.100 -0.017 0.000 1.327 21 R CB -1.507 28.781 30.300 -0.020 0.000 1.012 21 R HN 0.847 nan 8.270 nan 0.000 0.557 22 D N 1.673 122.067 120.400 -0.010 0.000 2.378 22 D HA 0.169 4.810 4.640 0.000 0.000 0.227 22 D C 0.429 176.725 176.300 -0.007 0.000 1.012 22 D CA 1.012 55.010 54.000 -0.002 0.000 0.905 22 D CB -0.245 40.560 40.800 0.009 0.000 0.895 22 D HN 0.539 nan 8.370 nan 0.000 0.532 23 A N 1.335 124.144 122.820 -0.019 0.000 2.477 23 A HA 0.406 4.726 4.320 0.000 0.000 0.246 23 A C 0.642 178.202 177.584 -0.039 0.000 1.078 23 A CA -0.045 51.970 52.037 -0.036 0.000 0.770 23 A CB 0.086 19.057 19.000 -0.049 0.000 1.011 23 A HN 0.285 nan 8.150 nan 0.000 0.494 24 R N 1.207 121.677 120.500 -0.050 0.000 2.663 24 R HA 0.662 5.002 4.340 0.000 0.000 0.267 24 R C -1.855 174.414 176.300 -0.052 0.000 1.038 24 R CA -0.814 55.263 56.100 -0.039 0.000 0.886 24 R CB 0.891 31.183 30.300 -0.013 0.000 1.249 24 R HN 0.422 nan 8.270 nan 0.000 0.463 25 I N 2.909 123.461 120.570 -0.030 0.000 2.321 25 I HA 0.248 4.418 4.170 0.000 0.000 0.291 25 I C 0.535 176.672 176.117 0.033 0.000 0.998 25 I CA -0.686 60.610 61.300 -0.007 0.000 1.227 25 I CB 1.869 39.888 38.000 0.031 0.000 1.368 25 I HN 0.888 nan 8.210 nan 0.000 0.466 26 S N 3.670 119.395 115.700 0.042 0.000 2.634 26 S HA 0.213 4.683 4.470 0.000 0.000 0.261 26 S C 1.134 175.778 174.600 0.073 0.000 1.271 26 S CA -0.536 57.694 58.200 0.050 0.000 0.985 26 S CB 1.420 64.647 63.200 0.045 0.000 0.968 26 S HN 0.604 nan 8.310 nan 0.000 0.568 27 S N 1.905 117.642 115.700 0.062 0.000 2.359 27 S HA -0.156 4.314 4.470 0.000 0.000 0.224 27 S C 1.356 176.005 174.600 0.083 0.000 1.035 27 S CA 1.675 59.915 58.200 0.066 0.000 1.018 27 S CB -0.982 62.247 63.200 0.047 0.000 0.876 27 S HN 0.952 nan 8.310 nan 0.000 0.448 28 N N 1.363 120.109 118.700 0.076 0.000 2.471 28 N HA 0.310 5.050 4.740 0.000 0.000 0.205 28 N C 0.468 176.044 175.510 0.109 0.000 1.251 28 N CA 0.791 53.891 53.050 0.083 0.000 0.843 28 N CB -0.896 37.629 38.487 0.064 0.000 1.044 28 N HN 0.413 nan 8.380 nan 0.000 0.461 29 S N -1.886 113.898 115.700 0.140 0.000 3.586 29 S HA -0.139 4.331 4.470 0.000 0.000 0.309 29 S C 0.182 174.914 174.600 0.219 0.000 1.195 29 S CA 0.873 59.183 58.200 0.183 0.000 0.895 29 S CB -2.457 nan 63.200 nan 0.000 0.983 29 S HN 1.086 nan 8.310 nan 0.000 0.563 30 V N -1.177 118.839 119.914 0.169 0.000 2.630 30 V HA 0.921 5.041 4.120 0.000 0.000 0.305 30 V C 0.157 176.286 176.094 0.058 0.000 1.046 30 V CA -1.135 61.270 62.300 0.175 0.000 0.934 30 V CB 1.788 33.673 31.823 0.103 0.000 1.003 30 V HN 1.207 nan 8.190 nan 0.000 0.451 31 L N 4.436 125.602 121.223 -0.096 0.000 2.295 31 L HA 0.503 4.843 4.340 0.000 0.000 0.288 31 L C 0.218 176.960 176.870 -0.212 0.000 1.079 31 L CA 0.354 54.973 54.840 -0.368 0.000 0.830 31 L CB 0.022 41.504 42.059 -0.962 0.000 1.200 31 L HN 0.845 nan 8.230 nan 0.000 0.438 32 E N 5.832 125.958 120.200 -0.124 0.000 2.046 32 E HA 0.132 4.482 4.350 0.000 0.000 0.279 32 E C 0.741 177.304 176.600 -0.061 0.000 0.989 32 E CA -0.211 56.151 56.400 -0.062 0.000 0.798 32 E CB 1.131 30.819 29.700 -0.021 0.000 1.086 32 E HN 0.729 nan 8.360 nan 0.000 0.399 33 L N 1.819 123.012 121.223 -0.051 0.000 2.027 33 L HA -0.076 4.264 4.340 0.000 0.000 0.206 33 L C 1.435 178.315 176.870 0.017 0.000 1.074 33 L CA 1.104 55.923 54.840 -0.035 0.000 0.745 33 L CB -0.381 41.657 42.059 -0.035 0.000 0.898 33 L HN 0.496 nan 8.230 nan 0.000 0.433 34 T N -2.719 111.885 114.554 0.084 0.000 2.925 34 T HA 0.286 4.636 4.350 0.000 0.000 0.285 34 T C -0.248 174.500 174.700 0.080 0.000 1.021 34 T CA -0.926 61.238 62.100 0.108 0.000 1.042 34 T CB 2.152 71.163 68.868 0.239 0.000 1.037 34 T HN -0.074 nan 8.240 nan 0.000 0.481 35 K N 0.585 121.029 120.400 0.074 0.000 2.484 35 K HA 0.323 4.644 4.320 0.000 0.000 0.280 35 K C -0.928 175.714 176.600 0.070 0.000 1.013 35 K CA -0.220 56.106 56.287 0.066 0.000 1.029 35 K CB 0.203 32.747 32.500 0.073 0.000 0.902 35 K HN 0.522 nan 8.250 nan 0.000 0.481 36 V N 5.916 125.862 119.914 0.052 0.000 2.567 36 V HA 0.391 4.511 4.120 0.000 0.000 0.298 36 V C -1.290 174.830 176.094 0.043 0.000 1.047 36 V CA -0.678 61.649 62.300 0.045 0.000 0.880 36 V CB 1.704 33.542 31.823 0.024 0.000 1.009 36 V HN 0.525 nan 8.190 nan 0.000 0.429 37 V N 3.262 123.207 119.914 0.051 0.000 2.448 37 V HA 0.815 4.935 4.120 0.000 0.000 0.295 37 V C 0.459 176.577 176.094 0.040 0.000 1.025 37 V CA 0.235 62.562 62.300 0.045 0.000 0.859 37 V CB 0.762 32.615 31.823 0.051 0.000 0.988 37 V HN 2.273 nan 8.190 nan 0.000 0.431 38 N N 2.186 120.906 118.700 0.032 0.000 2.735 38 N HA 0.048 4.789 4.740 0.000 0.000 0.248 38 N C 1.972 177.498 175.510 0.028 0.000 1.083 38 N CA 1.570 54.637 53.050 0.029 0.000 0.703 38 N CB -1.654 nan 38.487 nan 0.000 1.005 38 N HN 2.921 nan 8.380 nan 0.000 0.550 39 G N -3.569 105.245 108.800 0.023 0.000 2.162 39 G HA2 0.095 4.055 3.960 0.000 0.000 0.260 39 G HA3 0.095 4.055 3.960 0.000 0.000 0.260 39 G C 0.226 175.131 174.900 0.008 0.000 0.976 39 G CA 0.952 46.060 45.100 0.013 0.000 0.655 39 G HN 1.885 nan 8.290 nan 0.000 0.533 40 V N 2.332 122.263 119.914 0.029 0.000 2.487 40 V HA 0.567 4.687 4.120 0.000 0.000 0.298 40 V C -1.850 174.280 176.094 0.060 0.000 1.028 40 V CA -1.652 60.675 62.300 0.045 0.000 0.860 40 V CB 2.420 34.310 31.823 0.113 0.000 0.991 40 V HN 0.171 nan 8.190 nan 0.000 0.427 41 P HA 0.266 nan 4.420 nan 0.000 0.275 41 P C -0.339 177.054 177.300 0.154 0.000 1.227 41 P CA 0.095 63.235 63.100 0.067 0.000 0.781 41 P CB 1.211 32.912 31.700 0.001 0.000 0.906 42 T N -0.145 114.511 114.554 0.169 0.000 2.949 42 T HA 0.610 4.960 4.350 0.000 0.000 0.287 42 T C 0.186 175.084 174.700 0.330 0.000 1.034 42 T CA -0.696 61.544 62.100 0.234 0.000 1.018 42 T CB 0.870 69.877 68.868 0.232 0.000 1.135 42 T HN 0.528 nan 8.240 nan 0.000 0.532 43 W N 0.852 122.190 121.300 0.063 0.000 1.998 43 W HA 0.489 5.149 4.660 0.000 0.000 0.441 43 W C 0.411 176.943 176.519 0.022 0.000 1.859 43 W CA -1.350 56.020 57.345 0.041 0.000 2.071 43 W CB -1.522 27.953 29.460 0.024 0.000 1.474 43 W HN 0.864 nan 8.180 nan 0.000 0.734 44 N N -0.211 118.373 118.700 -0.194 0.000 2.721 44 N HA -0.245 4.495 4.740 0.000 0.000 0.249 44 N C -1.107 174.328 175.510 -0.125 0.000 1.072 44 N CA 1.247 54.078 53.050 -0.365 0.000 0.710 44 N CB -1.285 36.768 38.487 -0.723 0.000 0.993 44 N HN 0.677 nan 8.380 nan 0.000 0.547 45 S N -0.841 114.847 115.700 -0.019 0.000 2.503 45 S HA 0.810 5.280 4.470 0.000 0.000 0.301 45 S C -0.714 173.887 174.600 0.001 0.000 1.087 45 S CA 0.039 58.247 58.200 0.014 0.000 1.042 45 S CB 1.419 64.663 63.200 0.074 0.000 1.043 45 S HN 0.243 nan 8.310 nan 0.000 0.489 46 T N 2.595 117.143 114.554 -0.010 0.000 3.032 46 T HA 0.714 5.064 4.350 0.000 0.000 0.312 46 T C -0.399 174.290 174.700 -0.019 0.000 1.078 46 T CA -0.702 61.385 62.100 -0.022 0.000 1.028 46 T CB 1.532 70.378 68.868 -0.037 0.000 1.091 46 T HN 0.891 nan 8.240 nan 0.000 0.457 47 G N 1.918 110.704 108.800 -0.023 0.000 2.718 47 G HA2 0.759 4.719 3.960 0.000 0.000 0.295 47 G HA3 0.759 4.719 3.960 0.000 0.000 0.295 47 G C -1.630 173.257 174.900 -0.021 0.000 1.421 47 G CA -0.929 44.158 45.100 -0.021 0.000 0.902 47 G HN 0.641 nan 8.290 nan 0.000 0.501 48 R N -0.601 119.896 120.500 -0.005 0.000 2.808 48 R HA 0.833 5.173 4.340 0.000 0.000 0.272 48 R C -0.976 175.344 176.300 0.032 0.000 0.995 48 R CA -0.905 55.219 56.100 0.040 0.000 0.917 48 R CB 2.650 32.993 30.300 0.072 0.000 1.217 48 R HN 0.833 nan 8.270 nan 0.000 0.471 49 A N 2.321 125.182 122.820 0.068 0.000 2.414 49 A HA 0.547 4.868 4.320 0.000 0.000 0.286 49 A C -1.426 176.189 177.584 0.053 0.000 1.073 49 A CA -0.648 51.405 52.037 0.027 0.000 0.727 49 A CB 0.985 19.961 19.000 -0.040 0.000 1.215 49 A HN 0.316 nan 8.150 nan 0.000 0.430 50 L N 1.702 122.947 121.223 0.038 0.000 2.334 50 L HA 0.415 4.755 4.340 0.000 0.000 0.273 50 L C -0.286 176.649 176.870 0.109 0.000 1.013 50 L CA -0.638 54.213 54.840 0.018 0.000 0.816 50 L CB 1.220 43.248 42.059 -0.051 0.000 1.278 50 L HN 0.795 nan 8.230 nan 0.000 0.431 51 Y N 1.385 121.702 120.300 0.028 0.000 2.465 51 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 51 Y C 1.294 177.117 175.900 -0.128 0.000 1.102 51 Y CA 0.137 58.181 58.100 -0.093 0.000 1.358 51 Y CB 1.299 39.562 38.460 -0.329 0.000 1.213 51 Y HN 0.786 nan 8.280 nan 0.000 0.525 52 A N 5.983 128.448 122.820 -0.592 0.000 1.927 52 A HA -0.187 4.133 4.320 0.000 0.000 0.220 52 A C 1.037 178.364 177.584 -0.428 0.000 1.185 52 A CA 1.510 53.277 52.037 -0.450 0.000 0.639 52 A CB -0.503 18.262 19.000 -0.391 0.000 0.820 52 A HN 0.740 nan 8.150 nan 0.000 0.451 53 K N 0.233 120.239 120.400 -0.656 0.000 2.098 53 K HA 0.406 4.726 4.320 0.000 0.000 0.261 53 K C -2.726 173.841 176.600 -0.055 0.000 0.987 53 K CA -2.084 54.041 56.287 -0.270 0.000 0.916 53 K CB 0.800 33.194 32.500 -0.175 0.000 1.039 53 K HN 0.186 nan 8.250 nan 0.000 0.455 54 P HA 0.089 nan 4.420 nan 0.000 0.281 54 P C -0.751 176.586 177.300 0.061 0.000 1.249 54 P CA -0.535 62.567 63.100 0.003 0.000 0.810 54 P CB 1.179 32.862 31.700 -0.028 0.000 1.008 55 V N -0.362 119.583 119.914 0.052 0.000 2.715 55 V HA 0.474 4.594 4.120 0.000 0.000 0.310 55 V C -0.321 175.816 176.094 0.070 0.000 1.054 55 V CA -0.970 61.388 62.300 0.095 0.000 0.928 55 V CB 1.640 33.531 31.823 0.115 0.000 1.007 55 V HN 0.525 nan 8.190 nan 0.000 0.437 56 Q N 2.001 121.854 119.800 0.087 0.000 2.360 56 Q HA 0.442 4.782 4.340 0.000 0.000 0.254 56 Q C 0.564 176.645 176.000 0.135 0.000 0.975 56 Q CA -0.307 55.532 55.803 0.060 0.000 0.912 56 Q CB 1.816 30.569 28.738 0.026 0.000 1.212 56 Q HN 1.039 nan 8.270 nan 0.000 0.452 57 V N 2.718 122.740 119.914 0.180 0.000 3.235 57 V HA 0.259 4.379 4.120 0.000 0.000 0.259 57 V C 0.165 176.522 176.094 0.438 0.000 1.133 57 V CA 0.036 62.524 62.300 0.314 0.000 1.128 57 V CB -0.573 31.450 31.823 0.334 0.000 0.757 57 V HN 0.691 nan 8.190 nan 0.000 0.469 58 W N -0.451 120.910 121.300 0.101 0.000 3.275 58 W HA 0.670 5.330 4.660 0.000 0.000 0.306 58 W C -2.469 174.091 176.519 0.069 0.000 1.259 58 W CA -1.317 56.083 57.345 0.092 0.000 1.194 58 W CB 1.275 30.790 29.460 0.092 0.000 1.375 58 W HN 0.074 nan 8.180 nan 0.000 0.564 59 D N 0.985 121.481 120.400 0.161 0.000 2.408 59 D HA 0.339 4.980 4.640 0.000 0.000 0.243 59 D C 1.227 177.554 176.300 0.044 0.000 1.075 59 D CA -0.124 53.854 54.000 -0.037 0.000 0.832 59 D CB 2.173 42.992 40.800 0.032 0.000 1.162 59 D HN 0.369 nan 8.370 nan 0.000 0.515 60 S N 1.684 117.279 115.700 -0.175 0.000 2.423 60 S HA -0.161 4.309 4.470 0.000 0.000 0.231 60 S C 1.617 176.261 174.600 0.073 0.000 1.014 60 S CA 1.101 59.306 58.200 0.008 0.000 0.965 60 S CB -0.303 62.823 63.200 -0.124 0.000 0.785 60 S HN 0.502 nan 8.310 nan 0.000 0.495 61 T N 2.553 117.122 114.554 0.025 0.000 2.701 61 T HA -0.072 4.278 4.350 0.000 0.000 0.263 61 T C 2.237 176.974 174.700 0.062 0.000 1.040 61 T CA 2.086 64.207 62.100 0.035 0.000 1.147 61 T CB -0.839 68.037 68.868 0.014 0.000 0.865 61 T HN 0.858 nan 8.240 nan 0.000 0.426 62 T N -1.653 112.946 114.554 0.075 0.000 3.051 62 T HA 0.390 4.740 4.350 0.000 0.000 0.255 62 T C 1.898 176.667 174.700 0.116 0.000 1.085 62 T CA 0.996 63.145 62.100 0.083 0.000 1.109 62 T CB -0.027 68.885 68.868 0.074 0.000 0.921 62 T HN 0.545 nan 8.240 nan 0.000 0.488 63 G N 1.644 110.550 108.800 0.176 0.000 2.205 63 G HA2 -0.281 3.680 3.960 0.000 0.000 0.261 63 G HA3 -0.281 3.680 3.960 0.000 0.000 0.261 63 G C -0.011 175.022 174.900 0.222 0.000 0.980 63 G CA 0.051 45.286 45.100 0.225 0.000 0.632 63 G HN 0.696 nan 8.290 nan 0.000 0.533 64 N N -0.278 118.538 118.700 0.193 0.000 2.441 64 N HA 0.401 5.141 4.740 0.000 0.000 0.251 64 N C -0.093 175.568 175.510 0.252 0.000 1.242 64 N CA 0.245 53.400 53.050 0.175 0.000 0.898 64 N CB 1.192 39.758 38.487 0.133 0.000 1.100 64 N HN 0.133 nan 8.380 nan 0.000 0.443 65 V N 1.024 121.068 119.914 0.217 0.000 2.715 65 V HA 0.577 4.697 4.120 0.000 0.000 0.310 65 V C 0.152 176.404 176.094 0.263 0.000 1.054 65 V CA -0.910 61.558 62.300 0.280 0.000 0.928 65 V CB 1.598 33.561 31.823 0.233 0.000 1.007 65 V HN 0.771 nan 8.190 nan 0.000 0.437 66 A N 2.806 125.819 122.820 0.322 0.000 2.304 66 A HA 0.722 5.042 4.320 0.000 0.000 0.271 66 A C 0.263 178.066 177.584 0.365 0.000 1.091 66 A CA -0.157 52.061 52.037 0.302 0.000 0.812 66 A CB 0.553 19.744 19.000 0.319 0.000 1.056 66 A HN 0.749 nan 8.150 nan 0.000 0.489 67 S N -0.243 115.607 115.700 0.250 0.000 2.537 67 S HA 0.810 5.280 4.470 0.000 0.000 0.301 67 S C -0.865 173.859 174.600 0.205 0.000 1.092 67 S CA -0.287 58.011 58.200 0.163 0.000 1.048 67 S CB 0.860 64.065 63.200 0.008 0.000 1.053 67 S HN 0.866 nan 8.310 nan 0.000 0.501 68 F N -0.028 119.978 119.950 0.094 0.000 2.662 68 F HA 0.800 5.327 4.527 0.000 0.000 0.312 68 F C -0.946 174.775 175.800 -0.132 0.000 1.113 68 F CA -0.970 56.965 58.000 -0.108 0.000 0.951 68 F CB 1.308 40.230 39.000 -0.130 0.000 1.344 68 F HN 0.520 nan 8.300 nan 0.000 0.462 69 E N 0.853 121.032 120.200 -0.034 0.000 2.292 69 E HA 0.539 4.889 4.350 0.000 0.000 0.272 69 E C -1.899 174.657 176.600 -0.074 0.000 0.881 69 E CA -0.650 55.707 56.400 -0.071 0.000 0.754 69 E CB 2.398 32.013 29.700 -0.141 0.000 1.201 69 E HN 0.922 nan 8.360 nan 0.000 0.425 70 T N 3.179 117.770 114.554 0.063 0.000 2.933 70 T HA 0.593 4.943 4.350 0.000 0.000 0.305 70 T C -1.381 173.408 174.700 0.149 0.000 1.092 70 T CA -0.561 61.631 62.100 0.153 0.000 1.008 70 T CB 0.932 70.010 68.868 0.349 0.000 1.102 70 T HN 0.473 nan 8.240 nan 0.000 0.469 71 R N 2.549 123.199 120.500 0.249 0.000 2.686 71 R HA 0.813 5.153 4.340 0.000 0.000 0.283 71 R C -1.298 175.282 176.300 0.466 0.000 0.978 71 R CA -0.755 55.439 56.100 0.156 0.000 0.897 71 R CB 1.766 32.093 30.300 0.045 0.000 1.192 71 R HN 0.651 nan 8.270 nan 0.000 0.457 72 F N -2.141 117.955 119.950 0.243 0.000 2.741 72 F HA 0.645 5.172 4.527 0.000 0.000 0.311 72 F C -1.268 174.601 175.800 0.116 0.000 1.149 72 F CA -0.977 57.196 58.000 0.289 0.000 0.930 72 F CB 1.686 40.927 39.000 0.401 0.000 1.312 72 F HN 0.227 nan 8.300 nan 0.000 0.450 73 S N 1.423 117.320 115.700 0.330 0.000 2.513 73 S HA 0.833 5.303 4.470 0.000 0.000 0.299 73 S C -1.299 173.429 174.600 0.215 0.000 1.087 73 S CA -0.610 57.642 58.200 0.088 0.000 1.012 73 S CB 1.537 64.749 63.200 0.020 0.000 1.044 73 S HN 0.750 nan 8.310 nan 0.000 0.485 74 F N -0.203 119.768 119.950 0.035 0.000 2.650 74 F HA 0.905 5.432 4.527 0.000 0.000 0.320 74 F C -0.517 175.289 175.800 0.009 0.000 1.091 74 F CA -1.056 56.950 58.000 0.011 0.000 0.962 74 F CB 1.345 40.340 39.000 -0.008 0.000 1.363 74 F HN 0.436 nan 8.300 nan 0.000 0.482 75 S N 1.375 117.309 115.700 0.391 0.000 2.575 75 S HA 0.751 5.221 4.470 0.000 0.000 0.278 75 S C -1.531 173.250 174.600 0.303 0.000 1.139 75 S CA -0.547 57.809 58.200 0.260 0.000 0.954 75 S CB 0.853 64.117 63.200 0.108 0.000 1.054 75 S HN 0.671 nan 8.310 nan 0.000 0.483 76 I N 4.371 125.121 120.570 0.301 0.000 2.411 76 I HA 0.471 4.641 4.170 0.000 0.000 0.284 76 I C 0.042 176.200 176.117 0.068 0.000 1.012 76 I CA -0.516 60.878 61.300 0.157 0.000 1.119 76 I CB 1.558 39.706 38.000 0.247 0.000 1.261 76 I HN 0.438 nan 8.210 nan 0.000 0.448 77 R N 5.969 126.455 120.500 -0.023 0.000 2.265 77 R HA 0.384 4.724 4.340 0.000 0.000 0.328 77 R C -0.772 175.464 176.300 -0.107 0.000 0.969 77 R CA -0.499 55.570 56.100 -0.052 0.000 0.832 77 R CB 1.010 31.273 30.300 -0.061 0.000 1.139 77 R HN 0.579 nan 8.270 nan 0.000 0.457 78 Q N 5.395 125.140 119.800 -0.092 0.000 2.509 78 Q HA 0.192 4.532 4.340 0.000 0.000 0.230 78 Q C -1.819 174.065 176.000 -0.193 0.000 1.089 78 Q CA -1.865 53.868 55.803 -0.116 0.000 0.901 78 Q CB 1.726 30.444 28.738 -0.033 0.000 1.208 78 Q HN 0.492 nan 8.270 nan 0.000 0.529 79 P HA -0.129 nan 4.420 nan 0.000 0.217 79 P C -0.509 176.490 177.300 -0.502 0.000 1.150 79 P CA 1.113 63.851 63.100 -0.604 0.000 0.832 79 P CB 0.310 31.348 31.700 -1.103 0.000 0.787 80 F N -1.458 118.497 119.950 0.009 0.000 2.325 80 F HA 0.364 4.891 4.527 0.000 0.000 0.369 80 F C -1.580 174.233 175.800 0.021 0.000 1.095 80 F CA -2.965 55.039 58.000 0.007 0.000 1.082 80 F CB 0.208 39.208 39.000 0.001 0.000 1.289 80 F HN -0.120 nan 8.300 nan 0.000 0.462 81 P HA -0.111 nan 4.420 nan 0.000 0.214 81 P C 0.714 178.079 177.300 0.108 0.000 1.163 81 P CA 1.653 64.814 63.100 0.101 0.000 0.883 81 P CB 0.207 31.945 31.700 0.064 0.000 0.788 82 R N 0.400 120.954 120.500 0.089 0.000 2.540 82 R HA 0.368 4.708 4.340 0.000 0.000 0.287 82 R C -1.936 174.372 176.300 0.014 0.000 0.980 82 R CA -1.670 54.450 56.100 0.033 0.000 0.966 82 R CB -1.217 29.081 30.300 -0.004 0.000 1.106 82 R HN 0.146 nan 8.270 nan 0.000 0.480 83 P HA -0.044 nan 4.420 nan 0.000 0.221 83 P C -0.495 176.747 177.300 -0.096 0.000 1.155 83 P CA 1.222 64.195 63.100 -0.212 0.000 0.812 83 P CB 0.048 31.451 31.700 -0.495 0.000 0.801 84 H N -3.740 115.408 119.070 0.130 0.000 3.136 84 H HA 0.408 4.964 4.556 0.000 0.000 0.313 84 H C -3.337 172.114 175.328 0.205 0.000 1.103 84 H CA -2.215 53.937 56.048 0.174 0.000 1.437 84 H CB 0.210 30.119 29.762 0.244 0.000 2.063 84 H HN -0.206 nan 8.280 nan 0.000 0.495 85 P HA 0.449 nan 4.420 nan 0.000 0.274 85 P C -0.849 176.574 177.300 0.205 0.000 1.237 85 P CA -0.092 63.140 63.100 0.220 0.000 0.793 85 P CB 1.095 32.886 31.700 0.151 0.000 0.977 86 A N 1.308 124.218 122.820 0.149 0.000 2.604 86 A HA 0.482 4.802 4.320 0.000 0.000 0.295 86 A C -0.592 177.106 177.584 0.190 0.000 1.067 86 A CA -0.295 51.795 52.037 0.089 0.000 0.683 86 A CB 0.915 19.775 19.000 -0.234 0.000 1.281 86 A HN 0.436 nan 8.150 nan 0.000 0.407 87 D N -0.513 120.012 120.400 0.208 0.000 2.469 87 D HA 0.454 5.094 4.640 0.000 0.000 0.240 87 D C 0.697 177.189 176.300 0.321 0.000 1.087 87 D CA 1.402 55.492 54.000 0.151 0.000 0.876 87 D CB 1.032 41.815 40.800 -0.029 0.000 1.160 87 D HN 1.386 nan 8.370 nan 0.000 0.497 88 G N 0.002 108.980 108.800 0.297 0.000 2.353 88 G HA2 0.307 4.268 3.960 0.000 0.000 0.424 88 G HA3 0.307 4.268 3.960 0.000 0.000 0.424 88 G C -1.906 172.937 174.900 -0.096 0.000 1.320 88 G CA -0.627 44.629 45.100 0.260 0.000 0.995 88 G HN 0.316 nan 8.290 nan 0.000 0.580 89 L N -1.867 119.302 121.223 -0.089 0.000 2.327 89 L HA 1.022 5.362 4.340 0.000 0.000 0.258 89 L C 0.102 176.888 176.870 -0.141 0.000 1.024 89 L CA -1.148 53.589 54.840 -0.172 0.000 0.825 89 L CB 1.921 43.902 42.059 -0.131 0.000 1.386 89 L HN 2.037 nan 8.230 nan 0.000 0.417 90 V N -1.362 118.496 119.914 -0.093 0.000 3.147 90 V HA 0.685 4.805 4.120 0.000 0.000 0.306 90 V C -1.348 174.865 176.094 0.198 0.000 1.209 90 V CA -0.609 61.688 62.300 -0.005 0.000 1.023 90 V CB 1.855 33.500 31.823 -0.297 0.000 1.059 90 V HN 0.982 nan 8.190 nan 0.000 0.435 91 F N 5.322 125.345 119.950 0.121 0.000 2.420 91 F HA 0.917 5.444 4.527 0.000 0.000 0.342 91 F C -0.857 174.996 175.800 0.088 0.000 1.113 91 F CA -1.405 56.547 58.000 -0.080 0.000 1.059 91 F CB 1.463 40.477 39.000 0.023 0.000 1.128 91 F HN 0.782 nan 8.300 nan 0.000 0.475 92 F N 5.292 124.618 119.950 -1.040 0.000 2.643 92 F HA 0.809 5.336 4.527 0.000 0.000 0.314 92 F C -2.050 173.336 175.800 -0.690 0.000 1.096 92 F CA -1.983 55.625 58.000 -0.653 0.000 0.953 92 F CB 1.082 39.876 39.000 -0.344 0.000 1.345 92 F HN 0.287 nan 8.300 nan 0.000 0.468 93 I N 2.240 122.611 120.570 -0.330 0.000 2.498 93 I HA 0.826 4.996 4.170 0.000 0.000 0.290 93 I C -0.472 175.681 176.117 0.060 0.000 1.032 93 I CA -0.888 60.234 61.300 -0.296 0.000 1.073 93 I CB 1.604 39.511 38.000 -0.154 0.000 1.251 93 I HN 1.060 nan 8.210 nan 0.000 0.426 94 A N 6.836 129.660 122.820 0.006 0.000 2.588 94 A HA 0.873 5.193 4.320 0.000 0.000 0.290 94 A C -2.985 174.612 177.584 0.022 0.000 1.136 94 A CA -1.569 50.571 52.037 0.172 0.000 0.681 94 A CB 1.525 20.736 19.000 0.351 0.000 1.282 94 A HN 0.367 nan 8.150 nan 0.000 0.421 95 P HA 0.241 nan 4.420 nan 0.000 0.269 95 P C -2.481 174.755 177.300 -0.107 0.000 1.215 95 P CA -0.591 62.489 63.100 -0.034 0.000 0.780 95 P CB -0.037 31.650 31.700 -0.022 0.000 0.898 96 P HA 0.011 nan 4.420 nan 0.000 0.274 96 P C -0.513 176.719 177.300 -0.114 0.000 1.231 96 P CA 0.055 63.096 63.100 -0.099 0.000 0.790 96 P CB 0.210 31.865 31.700 -0.075 0.000 0.951 97 N N -2.049 116.583 118.700 -0.112 0.000 2.780 97 N HA -0.111 4.629 4.740 0.000 0.000 0.248 97 N C -0.078 175.348 175.510 -0.140 0.000 1.102 97 N CA 0.456 53.443 53.050 -0.105 0.000 0.697 97 N CB -1.523 36.916 38.487 -0.081 0.000 1.028 97 N HN 0.678 nan 8.380 nan 0.000 0.554 98 T N -2.801 111.631 114.554 -0.205 0.000 2.927 98 T HA 0.481 4.831 4.350 0.000 0.000 0.281 98 T C 0.078 174.691 174.700 -0.144 0.000 0.998 98 T CA -0.727 61.190 62.100 -0.305 0.000 1.019 98 T CB 2.181 70.577 68.868 -0.787 0.000 1.061 98 T HN -0.037 nan 8.240 nan 0.000 0.518 99 Q N 0.617 120.376 119.800 -0.068 0.000 2.240 99 Q HA 0.415 4.755 4.340 0.000 0.000 0.260 99 Q C -0.135 175.888 176.000 0.039 0.000 1.018 99 Q CA -0.673 55.126 55.803 -0.008 0.000 0.898 99 Q CB 1.227 29.965 28.738 -0.001 0.000 1.301 99 Q HN 0.808 nan 8.270 nan 0.000 0.469 100 T N 1.004 115.564 114.554 0.010 0.000 2.928 100 T HA 0.286 4.637 4.350 0.000 0.000 0.305 100 T C 0.564 175.257 174.700 -0.011 0.000 1.035 100 T CA 0.250 62.346 62.100 -0.007 0.000 1.145 100 T CB 0.418 69.270 68.868 -0.026 0.000 0.963 100 T HN 0.623 nan 8.240 nan 0.000 0.545 101 G N 1.657 110.433 108.800 -0.040 0.000 2.531 101 G HA2 0.427 4.387 3.960 0.000 0.000 0.253 101 G HA3 0.427 4.387 3.960 0.000 0.000 0.253 101 G C -0.159 174.687 174.900 -0.090 0.000 1.439 101 G CA -0.549 44.491 45.100 -0.099 0.000 1.056 101 G HN 0.654 nan 8.290 nan 0.000 0.555 102 E N -1.107 119.025 120.200 -0.112 0.000 2.398 102 E HA 0.431 4.781 4.350 0.000 0.000 0.263 102 E C 0.984 177.609 176.600 0.042 0.000 1.046 102 E CA 0.738 57.115 56.400 -0.038 0.000 0.908 102 E CB 0.735 30.401 29.700 -0.057 0.000 0.963 102 E HN 0.508 nan 8.360 nan 0.000 0.431 103 G N 1.614 110.428 108.800 0.023 0.000 2.666 103 G HA2 0.470 4.430 3.960 0.000 0.000 0.207 103 G HA3 0.470 4.430 3.960 0.000 0.000 0.207 103 G C 0.585 175.471 174.900 -0.022 0.000 1.481 103 G CA -0.103 44.990 45.100 -0.012 0.000 1.071 103 G HN 0.912 nan 8.290 nan 0.000 0.572 104 G N -0.777 107.960 108.800 -0.105 0.000 2.594 104 G HA2 0.032 3.993 3.960 0.000 0.000 0.297 104 G HA3 0.032 3.993 3.960 0.000 0.000 0.297 104 G C 1.463 176.168 174.900 -0.325 0.000 1.273 104 G CA 0.956 45.939 45.100 -0.196 0.000 0.974 104 G HN 1.777 nan 8.290 nan 0.000 0.552 105 G N -1.454 107.108 108.800 -0.396 0.000 2.615 105 G HA2 0.080 4.040 3.960 0.000 0.000 0.213 105 G HA3 0.080 4.040 3.960 0.000 0.000 0.213 105 G C 1.180 175.558 174.900 -0.869 0.000 1.135 105 G CA 1.701 46.472 45.100 -0.548 0.000 0.772 105 G HN 0.594 nan 8.290 nan 0.000 0.542 106 Y N -1.218 118.854 120.300 -0.379 0.000 2.466 106 Y HA 0.307 4.857 4.550 0.000 0.000 0.272 106 Y C 1.150 176.914 175.900 -0.226 0.000 1.169 106 Y CA -1.539 56.393 58.100 -0.281 0.000 1.285 106 Y CB -0.199 38.228 38.460 -0.055 0.000 1.078 106 Y HN 0.169 nan 8.280 nan 0.000 0.523 107 F N -0.959 119.009 119.950 0.031 0.000 2.993 107 F HA -0.338 4.189 4.527 0.000 0.000 0.323 107 F C 1.741 177.452 175.800 -0.148 0.000 0.708 107 F CA 1.122 59.070 58.000 -0.087 0.000 1.007 107 F CB -1.779 37.148 39.000 -0.122 0.000 1.432 107 F HN 0.150 nan 8.300 nan 0.000 0.336 108 G N 0.179 108.991 108.800 0.019 0.000 2.141 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 108 G C 0.681 175.471 174.900 -0.184 0.000 0.984 108 G CA 0.369 45.426 45.100 -0.071 0.000 0.660 108 G HN 1.055 nan 8.290 nan 0.000 0.525 109 I N -3.910 116.508 120.570 -0.253 0.000 4.181 109 I HA 0.557 4.728 4.170 0.000 0.000 0.331 109 I C 0.608 176.459 176.117 -0.445 0.000 1.312 109 I CA -0.550 60.458 61.300 -0.486 0.000 1.146 109 I CB 0.445 37.874 38.000 -0.952 0.000 1.074 109 I HN 0.050 nan 8.210 nan 0.000 0.402 110 Y N 3.131 123.194 120.300 -0.394 0.000 2.341 110 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 110 Y C -0.789 174.857 175.900 -0.422 0.000 1.014 110 Y CA -1.374 56.498 58.100 -0.380 0.000 1.111 110 Y CB 1.162 39.505 38.460 -0.195 0.000 1.194 110 Y HN 0.121 nan 8.280 nan 0.000 0.462 111 N N 7.736 125.821 118.700 -1.024 0.000 2.623 111 N HA 0.409 5.149 4.740 0.000 0.000 0.256 111 N C -2.579 172.386 175.510 -0.907 0.000 1.045 111 N CA -2.395 50.201 53.050 -0.757 0.000 0.863 111 N CB 1.855 40.093 38.487 -0.414 0.000 1.182 111 N HN 0.268 nan 8.380 nan 0.000 0.523 112 P HA -0.162 nan 4.420 nan 0.000 0.217 112 P C 1.604 178.703 177.300 -0.335 0.000 1.148 112 P CA 1.437 64.182 63.100 -0.593 0.000 0.828 112 P CB 0.194 31.689 31.700 -0.342 0.000 0.783 113 L N -2.489 118.571 121.223 -0.272 0.000 2.291 113 L HA 0.395 4.735 4.340 0.000 0.000 0.214 113 L C 1.686 178.470 176.870 -0.143 0.000 1.120 113 L CA 2.147 56.887 54.840 -0.165 0.000 0.799 113 L CB -1.810 40.174 42.059 -0.126 0.000 0.925 113 L HN 0.208 nan 8.230 nan 0.000 0.446 114 S N -0.228 115.363 115.700 -0.182 0.000 2.605 114 S HA 0.583 5.053 4.470 0.000 0.000 0.142 114 S C -2.546 171.962 174.600 -0.153 0.000 1.452 114 S CA -0.891 57.242 58.200 -0.110 0.000 1.240 114 S CB -0.203 62.974 63.200 -0.039 0.000 1.538 114 S HN 0.244 nan 8.310 nan 0.000 0.394 115 P HA 0.326 nan 4.420 nan 0.000 0.264 115 P C -0.746 176.502 177.300 -0.087 0.000 1.193 115 P CA 0.351 63.258 63.100 -0.322 0.000 0.763 115 P CB -0.092 31.474 31.700 -0.222 0.000 0.810 116 Y N 2.702 123.022 120.300 0.034 0.000 2.485 116 Y HA 0.726 5.276 4.550 0.000 0.000 0.345 116 Y C -2.611 173.392 175.900 0.173 0.000 0.998 116 Y CA -3.877 54.273 58.100 0.085 0.000 1.059 116 Y CB -0.013 38.494 38.460 0.077 0.000 1.234 116 Y HN 0.246 nan 8.280 nan 0.000 0.461 117 P HA 0.286 nan 4.420 nan 0.000 0.272 117 P C -1.078 176.446 177.300 0.374 0.000 1.223 117 P CA 0.283 63.490 63.100 0.179 0.000 0.784 117 P CB 0.885 32.651 31.700 0.110 0.000 0.923 118 F N -1.335 118.727 119.950 0.188 0.000 2.744 118 F HA 0.562 5.089 4.527 0.000 0.000 0.311 118 F C -2.208 173.673 175.800 0.136 0.000 1.144 118 F CA -1.332 56.789 58.000 0.203 0.000 0.938 118 F CB 0.492 39.668 39.000 0.293 0.000 1.292 118 F HN 0.070 nan 8.300 nan 0.000 0.444 119 V N 2.025 122.194 119.914 0.426 0.000 2.540 119 V HA 0.959 5.079 4.120 0.000 0.000 0.302 119 V C -0.439 175.896 176.094 0.402 0.000 1.035 119 V CA -0.157 62.325 62.300 0.302 0.000 0.873 119 V CB 1.157 33.083 31.823 0.172 0.000 0.992 119 V HN 1.368 nan 8.190 nan 0.000 0.428 120 A N 4.046 127.103 122.820 0.395 0.000 2.572 120 A HA 0.886 5.206 4.320 0.000 0.000 0.295 120 A C -1.470 176.255 177.584 0.235 0.000 1.072 120 A CA -0.555 51.664 52.037 0.304 0.000 0.691 120 A CB 2.163 21.313 19.000 0.250 0.000 1.291 120 A HN 0.619 nan 8.150 nan 0.000 0.404 121 V N 2.416 122.471 119.914 0.235 0.000 2.357 121 V HA 0.444 4.564 4.120 0.000 0.000 0.284 121 V C -0.039 176.001 176.094 -0.091 0.000 1.018 121 V CA -0.317 62.052 62.300 0.115 0.000 0.841 121 V CB 1.102 33.075 31.823 0.250 0.000 0.991 121 V HN 1.004 nan 8.190 nan 0.000 0.437 122 E N 4.047 124.083 120.200 -0.273 0.000 2.212 122 E HA 0.654 5.004 4.350 0.000 0.000 0.270 122 E C -1.579 174.642 176.600 -0.632 0.000 0.956 122 E CA -0.750 55.394 56.400 -0.427 0.000 0.825 122 E CB 1.822 31.282 29.700 -0.401 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.498 121.406 119.950 -0.070 0.000 2.451 123 F HA 0.219 4.746 4.527 0.000 0.000 0.367 123 F C -0.255 175.586 175.800 0.068 0.000 1.100 123 F CA -0.902 57.161 58.000 0.105 0.000 1.171 123 F CB 1.078 40.072 39.000 -0.010 0.000 1.405 123 F HN 0.440 nan 8.300 nan 0.000 0.482 124 D N 1.431 121.876 120.400 0.075 0.000 2.317 124 D HA 0.127 4.767 4.640 0.000 0.000 0.252 124 D C 1.071 177.318 176.300 -0.087 0.000 1.174 124 D CA 0.304 54.307 54.000 0.006 0.000 0.866 124 D CB 1.498 42.153 40.800 -0.242 0.000 1.127 124 D HN 0.566 nan 8.370 nan 0.000 0.467 125 T N 0.744 115.352 114.554 0.090 0.000 2.985 125 T HA 0.161 4.511 4.350 0.000 0.000 0.254 125 T C 0.435 175.184 174.700 0.082 0.000 1.021 125 T CA -0.394 61.743 62.100 0.061 0.000 0.957 125 T CB 0.057 69.024 68.868 0.165 0.000 1.047 125 T HN 0.226 nan 8.240 nan 0.000 0.511 126 F N 2.182 122.094 119.950 -0.064 0.000 2.495 126 F HA 0.635 5.162 4.527 0.000 0.000 0.327 126 F C -0.091 175.615 175.800 -0.157 0.000 1.103 126 F CA -1.785 56.139 58.000 -0.126 0.000 0.949 126 F CB 1.749 40.645 39.000 -0.173 0.000 1.142 126 F HN -0.155 nan 8.300 nan 0.000 0.457 127 R N 5.016 124.902 120.500 -1.024 0.000 2.235 127 R HA 0.295 4.635 4.340 0.000 0.000 0.338 127 R C -0.828 174.933 176.300 -0.899 0.000 1.087 127 R CA -0.254 55.408 56.100 -0.729 0.000 0.948 127 R CB -0.242 29.765 30.300 -0.487 0.000 1.099 127 R HN 0.772 nan 8.270 nan 0.000 0.483 128 N N 0.234 118.515 118.700 -0.698 0.000 2.379 128 N HA 0.023 4.763 4.740 0.000 0.000 0.260 128 N C 1.222 176.253 175.510 -0.798 0.000 1.254 128 N CA 0.112 52.639 53.050 -0.873 0.000 0.958 128 N CB 0.918 38.361 38.487 -1.740 0.000 1.208 128 N HN 0.543 nan 8.380 nan 0.000 0.532 129 T N -2.621 111.529 114.554 -0.674 0.000 2.803 129 T HA -0.184 4.166 4.350 0.000 0.000 0.269 129 T C 1.261 175.859 174.700 -0.170 0.000 1.052 129 T CA 1.355 63.276 62.100 -0.299 0.000 1.136 129 T CB -0.488 68.322 68.868 -0.097 0.000 0.864 129 T HN 0.794 nan 8.240 nan 0.000 0.467 130 W N 1.231 122.510 121.300 -0.035 0.000 3.290 130 W HA 0.529 5.189 4.660 0.000 0.000 0.287 130 W C -0.659 175.844 176.519 -0.026 0.000 1.288 130 W CA -1.251 56.077 57.345 -0.029 0.000 1.725 130 W CB -0.202 29.240 29.460 -0.030 0.000 1.103 130 W HN -0.082 nan 8.180 nan 0.000 0.670 131 D N 2.305 122.596 120.400 -0.181 0.000 2.268 131 D HA 0.306 4.947 4.640 0.000 0.000 0.249 131 D C -1.901 174.357 176.300 -0.069 0.000 1.008 131 D CA -1.610 52.363 54.000 -0.045 0.000 0.939 131 D CB 1.718 42.501 40.800 -0.028 0.000 1.170 131 D HN -0.140 nan 8.370 nan 0.000 0.468 132 P HA 0.137 nan 4.420 nan 0.000 0.310 132 P C -0.512 176.776 177.300 -0.021 0.000 1.309 132 P CA -0.603 62.434 63.100 -0.105 0.000 0.769 132 P CB 0.828 32.414 31.700 -0.190 0.000 1.327 133 Q N 0.289 120.086 119.800 -0.005 0.000 2.333 133 Q HA 0.118 4.458 4.340 0.000 0.000 0.299 133 Q C -0.490 175.594 176.000 0.141 0.000 1.067 133 Q CA 0.086 55.903 55.803 0.022 0.000 0.943 133 Q CB -0.135 28.604 28.738 0.001 0.000 1.233 133 Q HN 0.289 nan 8.270 nan 0.000 0.401 134 I N 1.053 121.639 120.570 0.027 0.000 2.750 134 I HA 0.642 4.812 4.170 0.000 0.000 0.308 134 I C -2.543 173.471 176.117 -0.171 0.000 1.016 134 I CA -2.950 58.307 61.300 -0.071 0.000 1.098 134 I CB 0.793 38.691 38.000 -0.170 0.000 1.279 134 I HN 0.504 nan 8.210 nan 0.000 0.454 135 P HA 0.374 nan 4.420 nan 0.000 0.276 135 P C -1.308 175.681 177.300 -0.519 0.000 1.244 135 P CA -0.023 62.733 63.100 -0.573 0.000 0.801 135 P CB 0.424 31.523 31.700 -1.002 0.000 1.006 136 H N -1.078 117.879 119.070 -0.188 0.000 3.046 136 H HA 0.501 5.057 4.556 0.000 0.000 0.361 136 H C -1.215 174.313 175.328 0.333 0.000 1.235 136 H CA -0.939 55.168 56.048 0.099 0.000 1.146 136 H CB 0.602 30.401 29.762 0.060 0.000 1.859 136 H HN 0.157 nan 8.280 nan 0.000 0.548 137 I N 1.300 122.171 120.570 0.501 0.000 2.428 137 I HA 0.527 4.697 4.170 0.000 0.000 0.296 137 I C 0.570 176.791 176.117 0.172 0.000 0.985 137 I CA -0.315 61.086 61.300 0.169 0.000 1.260 137 I CB 1.770 39.817 38.000 0.078 0.000 1.389 137 I HN 0.772 nan 8.210 nan 0.000 0.484 138 G N 5.899 114.730 108.800 0.052 0.000 2.706 138 G HA2 0.687 4.647 3.960 0.000 0.000 0.297 138 G HA3 0.687 4.647 3.960 0.000 0.000 0.297 138 G C -1.193 173.741 174.900 0.056 0.000 1.403 138 G CA -0.524 44.640 45.100 0.107 0.000 0.954 138 G HN 0.446 nan 8.290 nan 0.000 0.500 139 I N 1.873 122.494 120.570 0.085 0.000 2.330 139 I HA 0.268 4.438 4.170 0.000 0.000 0.289 139 I C -1.006 175.178 176.117 0.111 0.000 1.001 139 I CA -0.739 60.622 61.300 0.102 0.000 1.193 139 I CB 1.729 39.792 38.000 0.105 0.000 1.345 139 I HN 0.241 nan 8.210 nan 0.000 0.461 140 D N 6.626 127.116 120.400 0.150 0.000 2.278 140 D HA 0.396 5.036 4.640 0.000 0.000 0.245 140 D C -0.548 175.816 176.300 0.107 0.000 1.052 140 D CA -0.233 53.865 54.000 0.164 0.000 0.834 140 D CB 2.797 43.785 40.800 0.312 0.000 1.194 140 D HN 0.036 nan 8.370 nan 0.000 0.481 141 V N 3.687 123.574 119.914 -0.046 0.000 2.349 141 V HA 0.190 4.310 4.120 0.000 0.000 0.284 141 V C 0.375 176.224 176.094 -0.409 0.000 1.014 141 V CA -0.825 61.371 62.300 -0.174 0.000 0.826 141 V CB 0.887 32.656 31.823 -0.089 0.000 1.009 141 V HN 0.530 nan 8.190 nan 0.000 0.431 142 N N 1.726 119.883 118.700 -0.906 0.000 2.765 142 N HA -0.193 4.548 4.740 0.000 0.000 0.248 142 N C 0.178 175.254 175.510 -0.725 0.000 1.063 142 N CA 1.779 54.222 53.050 -1.011 0.000 0.862 142 N CB -0.599 37.641 38.487 -0.412 0.000 1.145 142 N HN 0.847 nan 8.380 nan 0.000 0.581 143 S N -1.819 113.559 115.700 -0.536 0.000 2.596 143 S HA 0.540 5.010 4.470 0.000 0.000 0.270 143 S C 0.281 174.869 174.600 -0.020 0.000 1.155 143 S CA -0.402 57.635 58.200 -0.271 0.000 0.827 143 S CB 1.777 64.813 63.200 -0.274 0.000 1.130 143 S HN -0.161 nan 8.310 nan 0.000 0.467 144 V N 2.432 122.250 119.914 -0.161 0.000 3.649 144 V HA 0.362 4.482 4.120 0.000 0.000 0.275 144 V C 0.134 176.154 176.094 -0.123 0.000 1.281 144 V CA 0.445 62.722 62.300 -0.038 0.000 1.143 144 V CB -0.386 31.339 31.823 -0.163 0.000 0.892 144 V HN 0.656 nan 8.190 nan 0.000 0.441 145 I N 1.197 121.635 120.570 -0.219 0.000 2.256 145 I HA 0.166 4.336 4.170 0.000 0.000 0.294 145 I C 0.685 176.803 176.117 0.002 0.000 1.127 145 I CA 0.044 61.282 61.300 -0.103 0.000 1.247 145 I CB 0.380 38.290 38.000 -0.149 0.000 1.460 145 I HN 0.104 nan 8.210 nan 0.000 0.511 146 S N 2.998 118.748 115.700 0.082 0.000 2.554 146 S HA -0.074 4.396 4.470 0.000 0.000 0.290 146 S C 1.631 176.254 174.600 0.038 0.000 1.309 146 S CA 0.307 58.553 58.200 0.075 0.000 1.047 146 S CB 0.737 63.995 63.200 0.098 0.000 0.828 146 S HN 0.802 nan 8.310 nan 0.000 0.509 147 T N -0.453 114.123 114.554 0.036 0.000 2.937 147 T HA 0.168 4.518 4.350 0.000 0.000 0.260 147 T C 0.403 175.121 174.700 0.030 0.000 1.051 147 T CA 0.550 62.664 62.100 0.025 0.000 1.141 147 T CB 0.001 68.885 68.868 0.027 0.000 0.879 147 T HN 0.360 nan 8.240 nan 0.000 0.459 148 K N 0.123 120.549 120.400 0.042 0.000 2.469 148 K HA 0.712 5.033 4.320 0.000 0.000 0.254 148 K C -1.424 175.202 176.600 0.044 0.000 0.939 148 K CA -0.403 55.909 56.287 0.042 0.000 0.812 148 K CB 2.615 35.149 32.500 0.056 0.000 1.301 148 K HN 0.065 nan 8.250 nan 0.000 0.433 149 T N 1.032 115.604 114.554 0.031 0.000 2.933 149 T HA 0.610 4.960 4.350 0.000 0.000 0.305 149 T C -1.919 172.819 174.700 0.063 0.000 1.092 149 T CA -0.592 61.520 62.100 0.021 0.000 1.008 149 T CB 1.515 70.317 68.868 -0.109 0.000 1.102 149 T HN 0.275 nan 8.240 nan 0.000 0.469 150 V N 5.791 125.784 119.914 0.131 0.000 2.733 150 V HA 0.701 4.821 4.120 0.000 0.000 0.306 150 V C -2.588 173.657 176.094 0.251 0.000 1.084 150 V CA -2.298 60.108 62.300 0.178 0.000 0.905 150 V CB 2.608 34.553 31.823 0.204 0.000 1.010 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 P HA 0.422 nan 4.420 nan 0.000 0.277 151 P C -1.365 176.043 177.300 0.180 0.000 1.240 151 P CA -0.005 63.199 63.100 0.173 0.000 0.798 151 P CB 1.079 32.846 31.700 0.112 0.000 0.979 152 F N -1.860 118.028 119.950 -0.103 0.000 2.668 152 F HA 0.599 5.127 4.527 0.000 0.000 0.309 152 F C -1.280 174.411 175.800 -0.182 0.000 1.117 152 F CA -0.937 56.765 58.000 -0.496 0.000 0.951 152 F CB 0.844 39.283 39.000 -0.936 0.000 1.323 152 F HN 0.039 nan 8.300 nan 0.000 0.451 153 T N 4.127 118.741 114.554 0.100 0.000 2.749 153 T HA 0.474 4.824 4.350 0.000 0.000 0.287 153 T C -0.532 174.209 174.700 0.068 0.000 0.970 153 T CA -0.361 61.770 62.100 0.052 0.000 0.980 153 T CB 1.013 69.946 68.868 0.108 0.000 0.924 153 T HN 0.746 nan 8.240 nan 0.000 0.456 154 L N 3.139 124.353 121.223 -0.014 0.000 2.461 154 L HA 0.330 4.670 4.340 0.000 0.000 0.272 154 L C 0.214 176.862 176.870 -0.370 0.000 1.197 154 L CA 0.001 54.805 54.840 -0.060 0.000 0.836 154 L CB 0.546 42.679 42.059 0.123 0.000 1.105 154 L HN 0.514 nan 8.230 nan 0.000 0.477 155 D N 3.275 123.282 120.400 -0.655 0.000 2.499 155 D HA 0.092 4.732 4.640 0.000 0.000 0.225 155 D C -0.316 175.908 176.300 -0.127 0.000 1.124 155 D CA -0.323 53.434 54.000 -0.404 0.000 0.938 155 D CB -0.199 40.328 40.800 -0.456 0.000 1.014 155 D HN 0.450 nan 8.370 nan 0.000 0.517 156 N N 2.665 121.321 118.700 -0.074 0.000 2.236 156 N HA -0.011 4.729 4.740 0.000 0.000 0.274 156 N C 1.386 176.890 175.510 -0.009 0.000 1.339 156 N CA 1.676 54.713 53.050 -0.021 0.000 0.845 156 N CB 0.284 38.753 38.487 -0.030 0.000 1.091 156 N HN 0.741 nan 8.380 nan 0.000 0.489 157 G N 1.827 110.637 108.800 0.017 0.000 2.189 157 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 157 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 157 G C 0.607 175.523 174.900 0.028 0.000 0.975 157 G CA 0.637 45.746 45.100 0.016 0.000 0.644 157 G HN 0.895 nan 8.290 nan 0.000 0.537 158 G N -0.902 107.919 108.800 0.035 0.000 2.588 158 G HA2 0.604 4.564 3.960 0.000 0.000 0.281 158 G HA3 0.604 4.564 3.960 0.000 0.000 0.281 158 G C 0.102 175.040 174.900 0.062 0.000 1.236 158 G CA -0.696 44.431 45.100 0.046 0.000 0.969 158 G HN 0.568 nan 8.290 nan 0.000 0.504 159 I N 0.501 121.097 120.570 0.045 0.000 2.428 159 I HA 0.501 4.671 4.170 0.000 0.000 0.296 159 I C 0.451 176.497 176.117 -0.117 0.000 0.985 159 I CA -0.509 60.764 61.300 -0.045 0.000 1.260 159 I CB 1.812 39.786 38.000 -0.043 0.000 1.389 159 I HN 0.488 nan 8.210 nan 0.000 0.484 160 A N 5.945 128.481 122.820 -0.472 0.000 2.355 160 A HA 0.645 4.965 4.320 0.000 0.000 0.317 160 A C -0.970 176.167 177.584 -0.746 0.000 1.094 160 A CA -0.768 50.739 52.037 -0.883 0.000 0.764 160 A CB 0.899 18.864 19.000 -1.725 0.000 1.230 160 A HN 0.679 nan 8.150 nan 0.000 0.448 161 N N 0.911 119.258 118.700 -0.589 0.000 2.400 161 N HA 0.557 5.297 4.740 0.000 0.000 0.288 161 N C -1.118 174.108 175.510 -0.473 0.000 1.024 161 N CA -0.212 52.586 53.050 -0.420 0.000 0.894 161 N CB 1.989 40.319 38.487 -0.263 0.000 1.173 161 N HN 0.318 nan 8.380 nan 0.000 0.487 162 V N 1.821 121.414 119.914 -0.536 0.000 2.604 162 V HA 0.505 4.625 4.120 0.000 0.000 0.305 162 V C -0.265 175.561 176.094 -0.446 0.000 1.043 162 V CA -0.767 61.193 62.300 -0.567 0.000 0.888 162 V CB 2.291 33.512 31.823 -1.003 0.000 0.995 162 V HN 0.293 nan 8.190 nan 0.000 0.429 163 V N 5.931 125.692 119.914 -0.256 0.000 2.483 163 V HA 0.555 4.675 4.120 0.000 0.000 0.297 163 V C -0.523 175.494 176.094 -0.129 0.000 1.027 163 V CA -0.329 61.867 62.300 -0.173 0.000 0.855 163 V CB 1.823 33.563 31.823 -0.137 0.000 0.995 163 V HN 0.691 nan 8.190 nan 0.000 0.424 164 I N 4.622 125.136 120.570 -0.094 0.000 2.436 164 I HA 0.567 4.737 4.170 0.000 0.000 0.289 164 I C -0.372 175.673 176.117 -0.121 0.000 1.010 164 I CA -0.586 60.688 61.300 -0.044 0.000 1.098 164 I CB 2.025 40.079 38.000 0.091 0.000 1.266 164 I HN 0.501 nan 8.210 nan 0.000 0.434 165 K N 5.332 125.539 120.400 -0.321 0.000 2.427 165 K HA 0.461 4.781 4.320 0.000 0.000 0.252 165 K C -1.950 174.427 176.600 -0.372 0.000 0.931 165 K CA -0.700 55.316 56.287 -0.452 0.000 0.793 165 K CB 2.294 34.362 32.500 -0.720 0.000 1.211 165 K HN 0.463 nan 8.250 nan 0.000 0.426 166 Y N 2.167 122.088 120.300 -0.633 0.000 2.338 166 Y HA 0.318 4.868 4.550 0.000 0.000 0.333 166 Y C -1.398 174.336 175.900 -0.277 0.000 0.968 166 Y CA -0.916 56.870 58.100 -0.524 0.000 1.123 166 Y CB 1.612 39.442 38.460 -1.050 0.000 1.165 166 Y HN 0.631 nan 8.280 nan 0.000 0.452 167 D N 4.563 124.490 120.400 -0.788 0.000 2.412 167 D HA 0.474 5.114 4.640 0.000 0.000 0.224 167 D C 0.673 176.508 176.300 -0.775 0.000 1.093 167 D CA 0.415 54.077 54.000 -0.563 0.000 0.850 167 D CB 1.534 42.151 40.800 -0.305 0.000 1.046 167 D HN 0.755 nan 8.370 nan 0.000 0.507 168 A N 2.409 124.951 122.820 -0.462 0.000 1.902 168 A HA -0.189 4.131 4.320 0.000 0.000 0.217 168 A C 2.183 179.680 177.584 -0.145 0.000 1.181 168 A CA 1.918 53.828 52.037 -0.211 0.000 0.623 168 A CB -0.582 18.438 19.000 0.034 0.000 0.818 168 A HN 0.582 nan 8.150 nan 0.000 0.443 169 S N -0.374 115.248 115.700 -0.130 0.000 2.382 169 S HA -0.157 4.313 4.470 0.000 0.000 0.228 169 S C 1.794 176.335 174.600 -0.099 0.000 1.027 169 S CA 1.994 60.142 58.200 -0.086 0.000 0.991 169 S CB -1.094 62.064 63.200 -0.070 0.000 0.823 169 S HN 0.806 nan 8.310 nan 0.000 0.469 170 T N -1.873 112.591 114.554 -0.150 0.000 3.014 170 T HA 0.349 4.699 4.350 0.000 0.000 0.250 170 T C 0.552 175.174 174.700 -0.130 0.000 1.060 170 T CA 0.130 62.152 62.100 -0.129 0.000 1.040 170 T CB -0.487 68.296 68.868 -0.141 0.000 0.971 170 T HN 0.455 nan 8.240 nan 0.000 0.497 171 K N 0.627 120.898 120.400 -0.216 0.000 3.230 171 K HA -0.113 4.207 4.320 0.000 0.000 0.285 171 K C -0.563 175.995 176.600 -0.069 0.000 1.196 171 K CA 0.381 56.586 56.287 -0.138 0.000 0.838 171 K CB -2.120 30.402 32.500 0.037 0.000 1.262 171 K HN 0.548 nan 8.250 nan 0.000 0.492 172 I N 1.579 122.032 120.570 -0.195 0.000 2.342 172 I HA 0.173 4.343 4.170 0.000 0.000 0.291 172 I C 0.038 176.203 176.117 0.080 0.000 1.010 172 I CA -0.928 60.337 61.300 -0.059 0.000 1.308 172 I CB 0.847 38.755 38.000 -0.153 0.000 1.400 172 I HN -0.007 nan 8.210 nan 0.000 0.488 173 L N 8.486 129.859 121.223 0.251 0.000 2.298 173 L HA 0.425 4.765 4.340 0.000 0.000 0.284 173 L C -0.689 176.368 176.870 0.312 0.000 1.013 173 L CA 0.007 55.057 54.840 0.349 0.000 0.824 173 L CB 0.476 42.739 42.059 0.340 0.000 1.221 173 L HN 0.595 nan 8.230 nan 0.000 0.418 174 H N 3.327 122.430 119.070 0.054 0.000 2.529 174 H HA 0.753 5.309 4.556 0.000 0.000 0.348 174 H C -0.843 174.519 175.328 0.056 0.000 1.079 174 H CA -1.316 54.759 56.048 0.044 0.000 1.198 174 H CB 1.722 31.489 29.762 0.009 0.000 1.521 174 H HN 0.468 nan 8.280 nan 0.000 0.514 175 V N 2.213 122.205 119.914 0.131 0.000 2.680 175 V HA 0.717 4.837 4.120 0.000 0.000 0.309 175 V C -1.128 175.015 176.094 0.082 0.000 1.052 175 V CA -0.671 61.675 62.300 0.078 0.000 0.908 175 V CB 1.660 33.559 31.823 0.128 0.000 1.001 175 V HN 0.665 nan 8.190 nan 0.000 0.431 176 V N 6.073 126.006 119.914 0.032 0.000 2.604 176 V HA 0.625 4.745 4.120 0.000 0.000 0.305 176 V C -0.631 175.454 176.094 -0.015 0.000 1.043 176 V CA -0.550 61.763 62.300 0.022 0.000 0.888 176 V CB 1.546 33.358 31.823 -0.019 0.000 0.995 176 V HN 0.980 nan 8.190 nan 0.000 0.429 177 L N 5.982 127.210 121.223 0.008 0.000 2.349 177 L HA 0.839 5.179 4.340 0.000 0.000 0.278 177 L C -0.929 175.848 176.870 -0.154 0.000 0.996 177 L CA -0.075 54.695 54.840 -0.117 0.000 0.825 177 L CB 1.827 43.840 42.059 -0.076 0.000 1.243 177 L HN 0.442 nan 8.230 nan 0.000 0.412 178 V N 5.495 125.201 119.914 -0.346 0.000 2.638 178 V HA 0.478 4.598 4.120 0.000 0.000 0.306 178 V C -0.974 174.870 176.094 -0.416 0.000 1.052 178 V CA -0.314 61.830 62.300 -0.260 0.000 0.885 178 V CB 1.813 33.540 31.823 -0.160 0.000 0.999 178 V HN 0.535 nan 8.190 nan 0.000 0.424 179 F N 6.333 126.271 119.950 -0.020 0.000 2.307 179 F HA 0.410 4.937 4.527 0.000 0.000 0.369 179 F C -1.102 174.679 175.800 -0.031 0.000 1.076 179 F CA -2.248 55.730 58.000 -0.037 0.000 1.149 179 F CB 1.534 40.558 39.000 0.040 0.000 1.410 179 F HN 0.372 nan 8.300 nan 0.000 0.481 180 P HA -0.197 nan 4.420 nan 0.000 0.217 180 P C 1.339 178.672 177.300 0.054 0.000 1.148 180 P CA 1.379 64.501 63.100 0.037 0.000 0.828 180 P CB 0.365 32.062 31.700 -0.004 0.000 0.783 181 S N -0.560 115.186 115.700 0.076 0.000 2.428 181 S HA 0.041 4.511 4.470 0.000 0.000 0.230 181 S C 1.862 176.493 174.600 0.051 0.000 1.014 181 S CA 0.795 59.026 58.200 0.052 0.000 0.957 181 S CB -0.498 62.728 63.200 0.043 0.000 0.784 181 S HN 0.191 nan 8.310 nan 0.000 0.499 182 L N -0.303 120.970 121.223 0.083 0.000 2.556 182 L HA 0.321 4.661 4.340 0.000 0.000 0.226 182 L C 1.652 178.561 176.870 0.067 0.000 1.089 182 L CA 0.375 55.255 54.840 0.068 0.000 0.864 182 L CB -0.365 41.737 42.059 0.072 0.000 1.067 182 L HN 0.418 nan 8.230 nan 0.000 0.477 183 G N 1.515 110.359 108.800 0.074 0.000 2.153 183 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 183 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 183 G C 0.392 175.307 174.900 0.025 0.000 0.994 183 G CA 0.523 45.646 45.100 0.038 0.000 0.698 183 G HN 0.413 nan 8.290 nan 0.000 0.521 184 T N -0.981 113.618 114.554 0.076 0.000 2.889 184 T HA 0.719 5.069 4.350 0.000 0.000 0.291 184 T C 0.166 174.809 174.700 -0.096 0.000 0.995 184 T CA -0.595 61.499 62.100 -0.010 0.000 1.092 184 T CB 2.278 71.226 68.868 0.133 0.000 0.954 184 T HN 0.551 nan 8.240 nan 0.000 0.506 185 I N 2.359 122.730 120.570 -0.331 0.000 2.466 185 I HA 0.413 4.583 4.170 0.000 0.000 0.289 185 I C -1.269 174.573 176.117 -0.458 0.000 1.026 185 I CA -1.161 59.981 61.300 -0.263 0.000 1.078 185 I CB 1.712 39.630 38.000 -0.136 0.000 1.249 185 I HN 0.650 nan 8.210 nan 0.000 0.429 186 Y N 3.054 123.386 120.300 0.054 0.000 2.409 186 Y HA 0.616 5.166 4.550 0.000 0.000 0.343 186 Y C 0.276 176.213 175.900 0.062 0.000 0.973 186 Y CA -0.767 57.386 58.100 0.089 0.000 1.064 186 Y CB 2.380 40.922 38.460 0.136 0.000 1.207 186 Y HN 0.406 nan 8.280 nan 0.000 0.452 187 T N 4.412 119.094 114.554 0.213 0.000 2.909 187 T HA 0.777 5.127 4.350 0.000 0.000 0.299 187 T C -1.659 173.133 174.700 0.154 0.000 1.073 187 T CA -0.538 61.652 62.100 0.150 0.000 0.999 187 T CB 0.933 69.859 68.868 0.097 0.000 1.098 187 T HN 0.677 nan 8.240 nan 0.000 0.477 188 I N 2.663 123.317 120.570 0.140 0.000 2.775 188 I HA 0.762 4.932 4.170 0.000 0.000 0.295 188 I C -1.632 174.562 176.117 0.128 0.000 1.287 188 I CA -0.586 60.790 61.300 0.127 0.000 1.029 188 I CB 1.797 39.875 38.000 0.129 0.000 1.282 188 I HN 0.917 nan 8.210 nan 0.000 0.426 189 A N 4.493 127.377 122.820 0.107 0.000 2.587 189 A HA 0.853 5.173 4.320 0.000 0.000 0.293 189 A C -1.885 175.751 177.584 0.086 0.000 1.087 189 A CA -0.362 51.742 52.037 0.111 0.000 0.692 189 A CB 2.029 21.076 19.000 0.077 0.000 1.291 189 A HN 0.676 nan 8.150 nan 0.000 0.407 190 D N -0.556 119.901 120.400 0.095 0.000 2.671 190 D HA 0.447 5.087 4.640 0.000 0.000 0.273 190 D C -1.461 174.894 176.300 0.092 0.000 1.264 190 D CA -0.288 53.759 54.000 0.079 0.000 0.788 190 D CB 1.279 42.129 40.800 0.083 0.000 1.324 190 D HN 0.458 nan 8.370 nan 0.000 0.424 191 I N 1.319 121.932 120.570 0.072 0.000 2.331 191 I HA 0.442 4.612 4.170 0.000 0.000 0.292 191 I C -0.409 175.771 176.117 0.104 0.000 0.998 191 I CA -0.698 60.651 61.300 0.081 0.000 1.267 191 I CB 1.442 39.467 38.000 0.041 0.000 1.386 191 I HN 0.027 nan 8.210 nan 0.000 0.476 192 V N 5.085 125.103 119.914 0.173 0.000 2.623 192 V HA 0.252 4.372 4.120 0.000 0.000 0.304 192 V C -0.613 175.582 176.094 0.168 0.000 1.054 192 V CA -0.661 61.724 62.300 0.142 0.000 0.882 192 V CB 2.242 34.144 31.823 0.132 0.000 1.002 192 V HN 0.614 nan 8.190 nan 0.000 0.424 193 D N 4.098 124.539 120.400 0.069 0.000 2.485 193 D HA 0.347 4.987 4.640 0.000 0.000 0.221 193 D C 1.112 177.388 176.300 -0.041 0.000 1.112 193 D CA -0.158 53.865 54.000 0.039 0.000 0.911 193 D CB 1.224 42.015 40.800 -0.015 0.000 1.019 193 D HN 0.454 nan 8.370 nan 0.000 0.516 194 L N 2.871 124.065 121.223 -0.049 0.000 2.013 194 L HA -0.194 4.146 4.340 0.000 0.000 0.212 194 L C 2.500 179.223 176.870 -0.245 0.000 1.073 194 L CA 1.094 55.868 54.840 -0.110 0.000 0.753 194 L CB -0.344 41.661 42.059 -0.090 0.000 0.890 194 L HN 0.371 nan 8.230 nan 0.000 0.432 195 K N -0.038 120.090 120.400 -0.453 0.000 2.218 195 K HA -0.273 4.047 4.320 0.000 0.000 0.205 195 K C 2.121 178.288 176.600 -0.722 0.000 1.046 195 K CA 1.626 57.263 56.287 -1.083 0.000 0.933 195 K CB 0.087 32.032 32.500 -0.926 0.000 0.728 195 K HN 0.180 nan 8.250 nan 0.000 0.454 196 Q N -0.333 119.259 119.800 -0.347 0.000 2.331 196 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 196 Q C 1.710 177.647 176.000 -0.105 0.000 0.944 196 Q CA 0.933 56.618 55.803 -0.196 0.000 0.892 196 Q CB 0.633 29.297 28.738 -0.124 0.000 0.983 196 Q HN 0.351 nan 8.270 nan 0.000 0.482 197 V N -3.764 116.101 119.914 -0.082 0.000 3.379 197 V HA 0.365 4.485 4.120 0.000 0.000 0.249 197 V C 0.582 176.702 176.094 0.044 0.000 1.184 197 V CA 0.051 62.338 62.300 -0.023 0.000 1.106 197 V CB 0.118 31.920 31.823 -0.035 0.000 0.826 197 V HN 0.012 nan 8.190 nan 0.000 0.465 198 L N 1.624 122.898 121.223 0.084 0.000 2.319 198 L HA 0.635 4.976 4.340 0.000 0.000 0.267 198 L C -2.457 174.665 176.870 0.420 0.000 1.011 198 L CA -2.140 52.821 54.840 0.202 0.000 0.818 198 L CB 2.325 44.499 42.059 0.191 0.000 1.316 198 L HN -0.005 nan 8.230 nan 0.000 0.432 199 P HA 0.153 nan 4.420 nan 0.000 0.276 199 P C -0.222 177.203 177.300 0.209 0.000 1.261 199 P CA -0.395 62.894 63.100 0.314 0.000 0.800 199 P CB 0.939 32.713 31.700 0.123 0.000 1.066 200 E N -0.411 119.588 120.200 -0.335 0.000 2.130 200 E HA -0.075 4.275 4.350 0.000 0.000 0.196 200 E C 0.283 176.745 176.600 -0.230 0.000 0.998 200 E CA 1.231 57.195 56.400 -0.726 0.000 0.806 200 E CB -0.090 29.123 29.700 -0.811 0.000 0.738 200 E HN 0.339 nan 8.360 nan 0.000 0.459 201 S N 0.054 115.683 115.700 -0.119 0.000 2.472 201 S HA 0.444 4.914 4.470 0.000 0.000 0.303 201 S C -0.387 174.204 174.600 -0.015 0.000 1.099 201 S CA -0.810 57.360 58.200 -0.050 0.000 1.077 201 S CB 1.870 65.034 63.200 -0.060 0.000 1.031 201 S HN 0.164 nan 8.310 nan 0.000 0.487 202 V N 1.363 121.270 119.914 -0.012 0.000 3.182 202 V HA 0.686 4.807 4.120 0.000 0.000 0.308 202 V C -1.063 174.981 176.094 -0.084 0.000 1.240 202 V CA -1.171 61.107 62.300 -0.036 0.000 1.063 202 V CB 1.790 33.601 31.823 -0.020 0.000 1.076 202 V HN 0.790 nan 8.190 nan 0.000 0.446 203 N N -0.421 118.192 118.700 -0.145 0.000 2.370 203 N HA 0.790 5.530 4.740 0.000 0.000 0.303 203 N C -1.029 174.256 175.510 -0.375 0.000 1.103 203 N CA -0.700 52.230 53.050 -0.202 0.000 0.848 203 N CB 2.367 40.736 38.487 -0.198 0.000 1.235 203 N HN 0.922 nan 8.380 nan 0.000 0.496 204 V N -1.241 118.444 119.914 -0.380 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.347 176.126 176.094 -0.525 0.000 1.061 204 V CA -0.398 61.550 62.300 -0.587 0.000 0.931 204 V CB 1.050 32.563 31.823 -0.516 0.000 1.010 204 V HN 0.838 nan 8.190 nan 0.000 0.433 205 G N 1.851 110.043 108.800 -1.012 0.000 2.335 205 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 205 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 205 G C -1.953 172.293 174.900 -1.090 0.000 1.261 205 G CA -0.677 43.900 45.100 -0.872 0.000 0.871 205 G HN 0.752 nan 8.290 nan 0.000 0.491 206 F N -0.144 119.648 119.950 -0.263 0.000 2.611 206 F HA 0.875 5.402 4.527 0.000 0.000 0.324 206 F C 0.517 176.373 175.800 0.094 0.000 1.061 206 F CA -0.790 57.150 58.000 -0.100 0.000 0.954 206 F CB 2.644 41.442 39.000 -0.336 0.000 1.301 206 F HN 0.569 nan 8.300 nan 0.000 0.482 207 S N 0.600 116.407 115.700 0.178 0.000 2.535 207 S HA 0.879 5.349 4.470 0.000 0.000 0.272 207 S C -1.537 173.021 174.600 -0.070 0.000 1.149 207 S CA -0.265 57.927 58.200 -0.013 0.000 0.888 207 S CB 1.303 64.347 63.200 -0.261 0.000 1.110 207 S HN 1.125 nan 8.310 nan 0.000 0.463 208 A N 2.060 124.822 122.820 -0.096 0.000 2.593 208 A HA 1.045 5.365 4.320 0.000 0.000 0.290 208 A C -0.947 176.538 177.584 -0.164 0.000 1.126 208 A CA -0.232 51.677 52.037 -0.213 0.000 0.695 208 A CB 1.320 20.091 19.000 -0.381 0.000 1.290 208 A HN 1.878 nan 8.150 nan 0.000 0.414 209 A N -0.138 122.541 122.820 -0.235 0.000 2.589 209 A HA 0.856 5.176 4.320 0.000 0.000 0.296 209 A C -0.187 177.394 177.584 -0.005 0.000 1.062 209 A CA 0.204 52.193 52.037 -0.080 0.000 0.686 209 A CB 0.869 19.843 19.000 -0.044 0.000 1.282 209 A HN 2.074 nan 8.150 nan 0.000 0.404 210 T N -0.850 113.749 114.554 0.076 0.000 2.922 210 T HA 0.718 5.068 4.350 0.000 0.000 0.281 210 T C 0.852 175.570 174.700 0.030 0.000 1.005 210 T CA -0.089 62.098 62.100 0.144 0.000 0.982 210 T CB 0.853 69.843 68.868 0.204 0.000 1.158 210 T HN 1.922 nan 8.240 nan 0.000 0.566 211 G N 0.369 109.200 108.800 0.052 0.000 2.187 211 G HA2 0.224 4.185 3.960 0.000 0.000 0.239 211 G HA3 0.224 4.185 3.960 0.000 0.000 0.239 211 G C -0.297 174.554 174.900 -0.083 0.000 1.200 211 G CA -0.123 44.957 45.100 -0.033 0.000 0.888 211 G HN 0.926 nan 8.290 nan 0.000 0.482 212 D N 2.376 122.663 120.400 -0.188 0.000 2.304 212 D HA 0.288 4.928 4.640 0.000 0.000 0.250 212 D C -0.991 175.140 176.300 -0.282 0.000 1.107 212 D CA -1.597 52.262 54.000 -0.235 0.000 0.885 212 D CB 1.417 42.103 40.800 -0.189 0.000 1.192 212 D HN 0.064 nan 8.370 nan 0.000 0.436 213 P HA -0.206 nan 4.420 nan 0.000 0.216 213 P C 1.215 178.400 177.300 -0.191 0.000 1.150 213 P CA 1.406 64.110 63.100 -0.660 0.000 0.843 213 P CB -0.030 31.272 31.700 -0.663 0.000 0.787 214 S N -1.108 114.512 115.700 -0.135 0.000 2.440 214 S HA -0.120 4.350 4.470 0.000 0.000 0.240 214 S C 2.118 176.723 174.600 0.009 0.000 1.014 214 S CA 1.422 59.596 58.200 -0.044 0.000 0.980 214 S CB -1.784 61.391 63.200 -0.041 0.000 0.775 214 S HN 0.251 nan 8.310 nan 0.000 0.499 215 G N 0.851 109.661 108.800 0.016 0.000 2.813 215 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 215 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 215 G C 0.438 175.434 174.900 0.160 0.000 1.150 215 G CA -0.157 44.986 45.100 0.072 0.000 0.785 215 G HN 0.575 nan 8.290 nan 0.000 0.535 216 K N -0.609 119.925 120.400 0.224 0.000 3.071 216 K HA -0.155 4.165 4.320 0.000 0.000 0.262 216 K C -0.588 176.160 176.600 0.246 0.000 0.977 216 K CA 0.682 57.146 56.287 0.294 0.000 0.721 216 K CB -0.795 31.797 32.500 0.153 0.000 1.293 216 K HN 0.309 nan 8.250 nan 0.000 0.475 217 Q N 0.129 120.134 119.800 0.340 0.000 2.414 217 Q HA 0.208 4.548 4.340 0.000 0.000 0.256 217 Q C 0.347 176.354 176.000 0.013 0.000 0.974 217 Q CA -0.277 55.599 55.803 0.122 0.000 0.723 217 Q CB 1.435 30.289 28.738 0.194 0.000 1.281 217 Q HN 0.181 nan 8.270 nan 0.000 0.470 218 R N 0.751 120.931 120.500 -0.533 0.000 2.237 218 R HA -0.025 4.315 4.340 0.000 0.000 0.219 218 R C 0.820 176.917 176.300 -0.338 0.000 1.080 218 R CA 0.749 56.297 56.100 -0.920 0.000 0.995 218 R CB 0.356 29.977 30.300 -1.132 0.000 0.875 218 R HN 0.339 nan 8.270 nan 0.000 0.462 219 N N 0.668 119.250 118.700 -0.196 0.000 2.463 219 N HA 0.005 4.745 4.740 0.000 0.000 0.181 219 N C -0.046 175.601 175.510 0.229 0.000 1.078 219 N CA 0.417 53.440 53.050 -0.045 0.000 0.902 219 N CB 0.339 38.754 38.487 -0.119 0.000 0.970 219 N HN 0.107 nan 8.380 nan 0.000 0.451 220 A N 0.388 123.343 122.820 0.225 0.000 3.026 220 A HA 0.351 4.671 4.320 0.000 0.000 0.272 220 A C 0.465 178.182 177.584 0.223 0.000 1.782 220 A CA 0.166 52.353 52.037 0.250 0.000 1.451 220 A CB -0.545 18.557 19.000 0.170 0.000 1.081 220 A HN 0.085 nan 8.150 nan 0.000 0.611 221 T N 0.245 114.946 114.554 0.245 0.000 2.739 221 T HA 0.639 4.989 4.350 0.000 0.000 0.303 221 T C -1.500 173.267 174.700 0.113 0.000 1.389 221 T CA 0.016 62.242 62.100 0.209 0.000 1.001 221 T CB 1.314 70.335 68.868 0.256 0.000 1.436 221 T HN 0.883 nan 8.240 nan 0.000 0.500 222 E N -0.509 119.704 120.200 0.021 0.000 2.427 222 E HA 0.465 4.815 4.350 0.000 0.000 0.279 222 E C -1.292 175.136 176.600 -0.287 0.000 1.120 222 E CA -1.152 55.163 56.400 -0.141 0.000 0.869 222 E CB 0.428 30.040 29.700 -0.147 0.000 1.393 222 E HN 0.717 nan 8.360 nan 0.000 0.443 223 T N -1.498 112.867 114.554 -0.314 0.000 2.918 223 T HA 0.523 4.873 4.350 0.000 0.000 0.283 223 T C -0.465 173.907 174.700 -0.548 0.000 1.001 223 T CA -0.527 61.402 62.100 -0.285 0.000 1.041 223 T CB 0.640 69.437 68.868 -0.119 0.000 1.028 223 T HN 0.575 nan 8.240 nan 0.000 0.511 224 H N 0.097 119.177 119.070 0.017 0.000 2.488 224 H HA 0.354 4.910 4.556 0.000 0.000 0.237 224 H C -1.132 174.172 175.328 -0.040 0.000 1.395 224 H CA -0.802 55.240 56.048 -0.010 0.000 1.491 224 H CB 0.320 30.066 29.762 -0.027 0.000 1.567 224 H HN 0.558 nan 8.280 nan 0.000 0.508 225 D N 2.448 122.884 120.400 0.060 0.000 2.198 225 D HA 0.218 4.858 4.640 0.000 0.000 0.245 225 D C 0.189 176.504 176.300 0.024 0.000 1.079 225 D CA -0.417 53.597 54.000 0.022 0.000 0.854 225 D CB 2.073 42.899 40.800 0.042 0.000 1.148 225 D HN 0.314 nan 8.370 nan 0.000 0.456 226 I N 2.972 123.482 120.570 -0.101 0.000 2.339 226 I HA 0.065 4.235 4.170 0.000 0.000 0.290 226 I C 0.972 177.176 176.117 0.144 0.000 0.994 226 I CA -0.465 60.764 61.300 -0.119 0.000 1.191 226 I CB 1.574 39.226 38.000 -0.580 0.000 1.343 226 I HN 0.203 nan 8.210 nan 0.000 0.458 227 L N 4.479 125.841 121.223 0.233 0.000 2.354 227 L HA 0.118 4.458 4.340 0.000 0.000 0.212 227 L C 0.911 177.962 176.870 0.301 0.000 1.091 227 L CA 0.784 55.781 54.840 0.261 0.000 0.828 227 L CB -0.483 41.662 42.059 0.143 0.000 0.973 227 L HN 0.803 nan 8.230 nan 0.000 0.461 228 S N -3.303 112.614 115.700 0.362 0.000 2.587 228 S HA 0.551 5.021 4.470 0.000 0.000 0.269 228 S C -2.024 172.930 174.600 0.590 0.000 1.154 228 S CA -0.853 57.511 58.200 0.274 0.000 0.824 228 S CB 1.710 65.002 63.200 0.154 0.000 1.118 228 S HN 0.097 nan 8.310 nan 0.000 0.462 229 W N 1.697 123.207 121.300 0.351 0.000 3.953 229 W HA 0.624 5.284 4.660 0.000 0.000 0.286 229 W C -1.711 175.075 176.519 0.445 0.000 1.256 229 W CA -0.072 57.594 57.345 0.535 0.000 1.244 229 W CB 1.081 31.021 29.460 0.800 0.000 1.262 229 W HN 1.279 nan 8.180 nan 0.000 0.522 230 S N 4.513 120.366 115.700 0.255 0.000 2.542 230 S HA 0.881 5.351 4.470 0.000 0.000 0.293 230 S C -1.544 172.837 174.600 -0.365 0.000 1.089 230 S CA -0.657 57.428 58.200 -0.193 0.000 0.961 230 S CB 2.665 65.805 63.200 -0.101 0.000 1.062 230 S HN 0.658 nan 8.310 nan 0.000 0.483 231 F N 0.955 120.275 119.950 -1.050 0.000 2.591 231 F HA 0.760 5.287 4.527 0.000 0.000 0.309 231 F C -0.688 174.650 175.800 -0.770 0.000 1.098 231 F CA -0.116 57.291 58.000 -0.987 0.000 0.937 231 F CB 2.238 40.227 39.000 -1.685 0.000 1.250 231 F HN 0.818 nan 8.300 nan 0.000 0.447 232 S N 3.731 118.735 115.700 -1.159 0.000 2.566 232 S HA 0.886 5.356 4.470 0.000 0.000 0.273 232 S C -1.750 172.421 174.600 -0.715 0.000 1.157 232 S CA -0.075 57.717 58.200 -0.679 0.000 0.938 232 S CB 1.129 64.097 63.200 -0.386 0.000 1.087 232 S HN 1.288 nan 8.310 nan 0.000 0.474 233 A N 2.944 125.561 122.820 -0.338 0.000 2.455 233 A HA 0.849 5.169 4.320 0.000 0.000 0.300 233 A C -0.795 176.807 177.584 0.030 0.000 1.040 233 A CA -0.613 51.379 52.037 -0.076 0.000 0.697 233 A CB 1.979 21.052 19.000 0.122 0.000 1.265 233 A HN 0.706 nan 8.150 nan 0.000 0.407 234 S N 1.351 117.095 115.700 0.072 0.000 2.561 234 S HA 0.589 5.059 4.470 0.000 0.000 0.303 234 S C -1.003 173.659 174.600 0.103 0.000 1.110 234 S CA -0.371 57.869 58.200 0.067 0.000 1.034 234 S CB 1.075 64.293 63.200 0.030 0.000 1.010 234 S HN 0.609 nan 8.310 nan 0.000 0.482 235 L N 5.708 126.990 121.223 0.097 0.000 2.295 235 L HA 0.397 4.737 4.340 0.000 0.000 0.281 235 L C -1.422 175.495 176.870 0.078 0.000 1.018 235 L CA -2.243 52.662 54.840 0.109 0.000 0.841 235 L CB 2.034 44.161 42.059 0.114 0.000 1.218 235 L HN 0.493 nan 8.230 nan 0.000 0.424 236 P HA -0.072 nan 4.420 nan 0.000 0.231 236 P C 0.816 178.148 177.300 0.052 0.000 1.158 236 P CA 0.259 63.391 63.100 0.053 0.000 0.763 236 P CB 0.188 31.918 31.700 0.049 0.000 0.805 237 G N 0.000 108.838 108.800 0.064 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 45.134 45.100 0.056 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925