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 2zmn_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.054 0.000 0.988 1 K CA 0.000 56.315 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 2.133 116.710 114.554 0.038 0.000 2.799 2 T HA 0.225 4.575 4.350 0.000 0.000 0.296 2 T C 0.071 174.793 174.700 0.038 0.000 0.947 2 T CA 0.131 62.249 62.100 0.030 0.000 1.141 2 T CB 0.373 69.243 68.868 0.003 0.000 0.891 2 T HN 0.376 nan 8.240 nan 0.000 0.533 3 I N 3.187 123.791 120.570 0.057 0.000 2.433 3 I HA 0.710 4.880 4.170 0.000 0.000 0.292 3 I C -0.210 175.933 176.117 0.044 0.000 1.001 3 I CA -0.245 61.110 61.300 0.091 0.000 1.119 3 I CB 1.322 39.423 38.000 0.168 0.000 1.289 3 I HN 0.729 nan 8.210 nan 0.000 0.438 4 S N 6.345 122.058 115.700 0.021 0.000 2.656 4 S HA 0.868 5.338 4.470 0.000 0.000 0.273 4 S C -0.976 173.589 174.600 -0.057 0.000 1.168 4 S CA -0.584 57.534 58.200 -0.137 0.000 0.817 4 S CB 2.012 65.097 63.200 -0.192 0.000 1.146 4 S HN 0.983 nan 8.310 nan 0.000 0.475 5 F N -1.162 118.654 119.950 -0.222 0.000 2.770 5 F HA 0.832 5.359 4.527 0.000 0.000 0.313 5 F C -1.549 174.012 175.800 -0.398 0.000 1.154 5 F CA -0.827 56.963 58.000 -0.349 0.000 0.923 5 F CB 0.968 39.661 39.000 -0.511 0.000 1.301 5 F HN 0.890 nan 8.300 nan 0.000 0.449 6 N N 0.554 119.144 118.700 -0.184 0.000 2.537 6 N HA 0.563 5.303 4.740 0.000 0.000 0.281 6 N C -2.469 172.890 175.510 -0.253 0.000 1.097 6 N CA -0.393 52.548 53.050 -0.181 0.000 0.964 6 N CB 1.307 39.722 38.487 -0.119 0.000 1.588 6 N HN 0.638 nan 8.380 nan 0.000 0.511 7 F N 2.222 122.229 119.950 0.095 0.000 2.411 7 F HA 0.433 4.960 4.527 0.000 0.000 0.352 7 F C 1.226 176.958 175.800 -0.114 0.000 1.123 7 F CA -0.692 57.288 58.000 -0.033 0.000 1.044 7 F CB 1.700 40.624 39.000 -0.126 0.000 1.135 7 F HN 0.574 nan 8.300 nan 0.000 0.461 8 N N 1.460 120.188 118.700 0.046 0.000 2.373 8 N HA 0.051 4.791 4.740 0.000 0.000 0.181 8 N C -0.434 175.027 175.510 -0.081 0.000 1.082 8 N CA -0.016 53.036 53.050 0.003 0.000 0.885 8 N CB 0.364 38.863 38.487 0.020 0.000 0.977 8 N HN 0.723 nan 8.380 nan 0.000 0.462 9 Q N -1.025 118.663 119.800 -0.187 0.000 2.756 9 Q HA 0.303 4.643 4.340 0.000 0.000 0.295 9 Q C -1.847 173.888 176.000 -0.441 0.000 0.903 9 Q CA -0.867 54.759 55.803 -0.294 0.000 0.768 9 Q CB 0.682 29.343 28.738 -0.128 0.000 1.472 9 Q HN -0.140 nan 8.270 nan 0.000 0.416 10 F N 1.214 121.186 119.950 0.037 0.000 2.426 10 F HA 0.455 4.982 4.527 0.000 0.000 0.348 10 F C 0.241 176.020 175.800 -0.035 0.000 1.124 10 F CA -0.526 57.482 58.000 0.014 0.000 1.008 10 F CB 1.391 40.356 39.000 -0.059 0.000 1.139 10 F HN 0.428 nan 8.300 nan 0.000 0.452 11 H N 1.478 120.671 119.070 0.206 0.000 2.505 11 H HA 0.123 4.679 4.556 0.000 0.000 0.351 11 H C -0.120 175.280 175.328 0.120 0.000 1.151 11 H CA -0.483 55.648 56.048 0.138 0.000 1.339 11 H CB 1.298 31.131 29.762 0.119 0.000 1.483 11 H HN 0.505 nan 8.280 nan 0.000 0.558 12 Q N 1.248 121.155 119.800 0.179 0.000 2.308 12 Q HA -0.075 4.265 4.340 0.000 0.000 0.313 12 Q C 0.311 176.380 176.000 0.116 0.000 1.075 12 Q CA 1.194 57.068 55.803 0.119 0.000 0.995 12 Q CB -0.746 28.052 28.738 0.100 0.000 1.107 12 Q HN 0.916 nan 8.270 nan 0.000 0.380 13 N N 2.795 121.541 118.700 0.076 0.000 2.586 13 N HA -0.177 4.563 4.740 0.000 0.000 0.282 13 N C -0.611 174.945 175.510 0.077 0.000 1.171 13 N CA 0.867 53.950 53.050 0.056 0.000 0.733 13 N CB -1.225 37.287 38.487 0.042 0.000 0.910 13 N HN 0.627 nan 8.380 nan 0.000 0.548 14 E N -0.399 119.854 120.200 0.087 0.000 2.373 14 E HA 0.074 4.424 4.350 0.000 0.000 0.267 14 E C 1.152 177.794 176.600 0.070 0.000 1.032 14 E CA -0.217 56.255 56.400 0.120 0.000 0.889 14 E CB 1.099 30.885 29.700 0.143 0.000 0.984 14 E HN 0.825 nan 8.360 nan 0.000 0.425 15 E N 1.887 122.133 120.200 0.077 0.000 2.442 15 E HA -0.084 4.266 4.350 0.000 0.000 0.195 15 E C 0.789 177.392 176.600 0.005 0.000 1.030 15 E CA 0.244 56.661 56.400 0.029 0.000 0.869 15 E CB 0.422 30.137 29.700 0.025 0.000 0.857 15 E HN 0.354 nan 8.360 nan 0.000 0.505 16 Q N -0.159 119.681 119.800 0.067 0.000 2.424 16 Q HA 0.157 4.497 4.340 0.000 0.000 0.204 16 Q C 0.434 176.406 176.000 -0.047 0.000 0.933 16 Q CA 0.381 56.200 55.803 0.028 0.000 0.929 16 Q CB 0.857 29.780 28.738 0.309 0.000 1.037 16 Q HN 0.291 nan 8.270 nan 0.000 0.511 17 L N 0.464 121.682 121.223 -0.009 0.000 2.333 17 L HA 0.462 4.802 4.340 0.000 0.000 0.269 17 L C 0.116 176.950 176.870 -0.060 0.000 1.010 17 L CA -0.786 54.030 54.840 -0.039 0.000 0.818 17 L CB 1.559 43.578 42.059 -0.066 0.000 1.306 17 L HN -0.316 nan 8.230 nan 0.000 0.430 18 K N 2.675 123.040 120.400 -0.058 0.000 2.389 18 K HA 0.450 4.770 4.320 0.000 0.000 0.261 18 K C -1.277 175.296 176.600 -0.045 0.000 1.014 18 K CA -0.810 55.444 56.287 -0.055 0.000 0.920 18 K CB 1.541 34.005 32.500 -0.060 0.000 1.149 18 K HN 0.270 nan 8.250 nan 0.000 0.444 19 L N 2.921 124.116 121.223 -0.047 0.000 2.312 19 L HA 0.318 4.659 4.340 0.000 0.000 0.281 19 L C 0.256 177.107 176.870 -0.032 0.000 1.070 19 L CA 0.097 54.908 54.840 -0.048 0.000 0.805 19 L CB 1.175 43.200 42.059 -0.056 0.000 1.174 19 L HN 0.417 nan 8.230 nan 0.000 0.434 20 Q N 3.492 123.278 119.800 -0.023 0.000 2.375 20 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 20 Q C -0.351 175.640 176.000 -0.015 0.000 1.074 20 Q CA -0.973 54.820 55.803 -0.017 0.000 0.808 20 Q CB 2.573 31.306 28.738 -0.008 0.000 1.327 20 Q HN 0.425 nan 8.270 nan 0.000 0.441 21 R N 0.705 121.196 120.500 -0.015 0.000 3.794 21 R HA -0.226 4.114 4.340 0.000 0.000 0.485 21 R C 0.405 176.699 176.300 -0.010 0.000 0.241 21 R CA 1.560 57.651 56.100 -0.013 0.000 1.522 21 R CB -1.454 28.838 30.300 -0.014 0.000 0.988 21 R HN 0.857 nan 8.270 nan 0.000 0.570 22 D N 1.299 121.696 120.400 -0.005 0.000 2.354 22 D HA 0.045 4.685 4.640 0.000 0.000 0.216 22 D C 0.581 176.880 176.300 -0.002 0.000 0.970 22 D CA 1.318 55.320 54.000 0.003 0.000 0.905 22 D CB -0.330 40.480 40.800 0.016 0.000 0.903 22 D HN 0.581 nan 8.370 nan 0.000 0.508 23 A N 1.146 123.958 122.820 -0.014 0.000 2.546 23 A HA 0.293 4.613 4.320 0.000 0.000 0.243 23 A C 0.707 178.266 177.584 -0.041 0.000 1.063 23 A CA 0.123 52.140 52.037 -0.034 0.000 0.757 23 A CB -0.043 18.928 19.000 -0.047 0.000 0.991 23 A HN 0.306 nan 8.150 nan 0.000 0.503 24 R N 1.549 122.019 120.500 -0.050 0.000 2.710 24 R HA 0.662 5.002 4.340 0.000 0.000 0.270 24 R C -1.842 174.423 176.300 -0.057 0.000 1.021 24 R CA -0.916 55.157 56.100 -0.044 0.000 0.889 24 R CB 0.980 31.270 30.300 -0.018 0.000 1.243 24 R HN 0.437 nan 8.270 nan 0.000 0.464 25 I N 3.029 123.574 120.570 -0.042 0.000 2.321 25 I HA 0.196 4.366 4.170 0.000 0.000 0.291 25 I C 0.603 176.723 176.117 0.007 0.000 0.998 25 I CA -0.709 60.577 61.300 -0.024 0.000 1.227 25 I CB 1.797 39.798 38.000 0.001 0.000 1.368 25 I HN 0.848 nan 8.210 nan 0.000 0.466 26 S N 3.658 119.366 115.700 0.014 0.000 2.589 26 S HA 0.065 4.535 4.470 0.000 0.000 0.265 26 S C 1.370 175.982 174.600 0.021 0.000 1.342 26 S CA -0.085 58.125 58.200 0.018 0.000 1.005 26 S CB 1.306 64.518 63.200 0.019 0.000 0.909 26 S HN 0.752 nan 8.310 nan 0.000 0.555 27 S N 1.361 117.071 115.700 0.017 0.000 2.368 27 S HA -0.210 4.260 4.470 0.000 0.000 0.225 27 S C 1.394 175.998 174.600 0.006 0.000 1.030 27 S CA 1.058 59.267 58.200 0.015 0.000 0.999 27 S CB -1.083 62.127 63.200 0.016 0.000 0.844 27 S HN 0.942 nan 8.310 nan 0.000 0.459 28 N N 1.143 119.848 118.700 0.008 0.000 2.413 28 N HA 0.055 4.795 4.740 0.000 0.000 0.207 28 N C -0.225 175.282 175.510 -0.004 0.000 1.206 28 N CA 0.730 53.780 53.050 0.001 0.000 0.832 28 N CB -0.368 38.123 38.487 0.007 0.000 1.037 28 N HN 0.384 nan 8.380 nan 0.000 0.467 29 S N -2.139 113.560 115.700 -0.002 0.000 3.228 29 S HA -0.165 4.305 4.470 0.000 0.000 0.282 29 S C 0.237 174.905 174.600 0.112 0.000 1.286 29 S CA 0.827 59.034 58.200 0.012 0.000 1.066 29 S CB -2.520 60.631 63.200 -0.082 0.000 1.277 29 S HN 0.701 nan 8.310 nan 0.000 0.661 30 V N -0.036 119.941 119.914 0.106 0.000 2.743 30 V HA 0.809 4.929 4.120 0.000 0.000 0.301 30 V C 0.224 176.391 176.094 0.122 0.000 1.057 30 V CA -0.991 61.404 62.300 0.157 0.000 1.006 30 V CB 1.671 33.549 31.823 0.090 0.000 1.024 30 V HN 0.329 nan 8.190 nan 0.000 0.473 31 L N 4.573 125.849 121.223 0.089 0.000 2.261 31 L HA 0.512 4.852 4.340 0.000 0.000 0.289 31 L C 0.149 176.940 176.870 -0.131 0.000 1.059 31 L CA 0.308 55.029 54.840 -0.200 0.000 0.816 31 L CB 0.258 41.887 42.059 -0.718 0.000 1.191 31 L HN 0.850 nan 8.230 nan 0.000 0.431 32 E N 5.908 126.058 120.200 -0.085 0.000 2.046 32 E HA 0.154 4.504 4.350 0.000 0.000 0.279 32 E C 0.704 177.279 176.600 -0.042 0.000 0.989 32 E CA -0.227 56.151 56.400 -0.037 0.000 0.798 32 E CB 1.187 30.883 29.700 -0.006 0.000 1.086 32 E HN 0.718 nan 8.360 nan 0.000 0.399 33 L N 1.782 122.988 121.223 -0.028 0.000 2.056 33 L HA -0.070 4.270 4.340 0.000 0.000 0.207 33 L C 1.537 178.426 176.870 0.032 0.000 1.078 33 L CA 1.066 55.895 54.840 -0.018 0.000 0.749 33 L CB -0.430 41.617 42.059 -0.020 0.000 0.901 33 L HN 0.508 nan 8.230 nan 0.000 0.433 34 T N -2.876 111.737 114.554 0.098 0.000 2.950 34 T HA 0.294 4.644 4.350 0.000 0.000 0.288 34 T C -0.263 174.488 174.700 0.086 0.000 1.035 34 T CA -0.912 61.260 62.100 0.119 0.000 1.028 34 T CB 2.229 71.247 68.868 0.251 0.000 1.109 34 T HN -0.071 nan 8.240 nan 0.000 0.514 35 K N 0.378 120.826 120.400 0.080 0.000 2.382 35 K HA 0.448 4.768 4.320 0.000 0.000 0.275 35 K C -1.021 175.622 176.600 0.072 0.000 1.009 35 K CA -0.533 55.794 56.287 0.067 0.000 0.970 35 K CB 0.487 33.028 32.500 0.069 0.000 0.934 35 K HN 0.545 nan 8.250 nan 0.000 0.479 36 V N 5.239 125.186 119.914 0.054 0.000 2.711 36 V HA 0.456 4.576 4.120 0.000 0.000 0.304 36 V C -1.507 174.613 176.094 0.042 0.000 1.097 36 V CA -0.657 61.672 62.300 0.048 0.000 0.906 36 V CB 1.820 33.660 31.823 0.027 0.000 1.015 36 V HN 0.563 nan 8.190 nan 0.000 0.427 37 V N 3.194 123.136 119.914 0.048 0.000 2.444 37 V HA 0.659 4.779 4.120 0.000 0.000 0.294 37 V C 0.140 176.255 176.094 0.035 0.000 1.022 37 V CA 0.217 62.541 62.300 0.040 0.000 0.850 37 V CB 0.825 32.675 31.823 0.046 0.000 0.992 37 V HN 1.132 nan 8.190 nan 0.000 0.426 38 N N 3.625 122.340 118.700 0.026 0.000 2.747 38 N HA -0.166 4.575 4.740 0.000 0.000 0.249 38 N C 1.081 176.603 175.510 0.019 0.000 1.107 38 N CA 1.054 54.117 53.050 0.022 0.000 0.707 38 N CB -1.184 37.317 38.487 0.023 0.000 1.054 38 N HN 1.996 nan 8.380 nan 0.000 0.555 39 G N -2.411 106.398 108.800 0.016 0.000 2.176 39 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 39 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 39 G C -0.038 174.862 174.900 -0.000 0.000 0.979 39 G CA 0.256 45.359 45.100 0.005 0.000 0.641 39 G HN 0.446 nan 8.290 nan 0.000 0.530 40 V N 2.397 122.324 119.914 0.022 0.000 2.495 40 V HA 0.589 4.709 4.120 0.000 0.000 0.298 40 V C -1.849 174.279 176.094 0.057 0.000 1.031 40 V CA -1.778 60.544 62.300 0.037 0.000 0.871 40 V CB 2.240 34.124 31.823 0.102 0.000 0.988 40 V HN 0.173 nan 8.190 nan 0.000 0.432 41 P HA 0.214 nan 4.420 nan 0.000 0.276 41 P C -0.292 177.105 177.300 0.161 0.000 1.230 41 P CA 0.090 63.232 63.100 0.070 0.000 0.776 41 P CB 0.919 32.621 31.700 0.003 0.000 0.888 42 T N 3.644 118.298 114.554 0.167 0.000 2.934 42 T HA 0.412 4.762 4.350 0.000 0.000 0.283 42 T C 0.100 174.993 174.700 0.321 0.000 1.005 42 T CA -0.257 61.983 62.100 0.233 0.000 1.041 42 T CB 0.465 69.459 68.868 0.210 0.000 1.042 42 T HN 0.458 nan 8.240 nan 0.000 0.505 43 W N 1.769 123.099 121.300 0.050 0.000 2.116 43 W HA 0.425 5.085 4.660 0.000 0.000 0.374 43 W C 0.310 176.842 176.519 0.022 0.000 1.445 43 W CA -1.571 55.793 57.345 0.032 0.000 1.582 43 W CB -1.147 28.314 29.460 0.003 0.000 1.263 43 W HN 0.725 nan 8.180 nan 0.000 0.683 44 N N 0.013 118.568 118.700 -0.243 0.000 2.735 44 N HA -0.242 4.498 4.740 0.000 0.000 0.248 44 N C -1.232 174.189 175.510 -0.149 0.000 1.083 44 N CA 1.250 54.054 53.050 -0.411 0.000 0.703 44 N CB -1.278 36.703 38.487 -0.842 0.000 1.005 44 N HN 0.692 nan 8.380 nan 0.000 0.550 45 S N -0.817 114.864 115.700 -0.030 0.000 2.568 45 S HA 0.848 5.318 4.470 0.000 0.000 0.302 45 S C -0.793 173.815 174.600 0.013 0.000 1.082 45 S CA 0.130 58.338 58.200 0.014 0.000 1.009 45 S CB 1.561 64.807 63.200 0.077 0.000 1.069 45 S HN 0.258 nan 8.310 nan 0.000 0.500 46 T N 2.173 116.732 114.554 0.007 0.000 3.295 46 T HA 0.660 5.010 4.350 0.000 0.000 0.331 46 T C -0.488 174.213 174.700 0.002 0.000 1.142 46 T CA -0.677 61.424 62.100 0.001 0.000 1.078 46 T CB 1.387 70.246 68.868 -0.015 0.000 1.150 46 T HN 0.900 nan 8.240 nan 0.000 0.465 47 G N 2.029 110.830 108.800 0.003 0.000 2.696 47 G HA2 0.778 4.738 3.960 0.000 0.000 0.295 47 G HA3 0.778 4.738 3.960 0.000 0.000 0.295 47 G C -1.539 173.365 174.900 0.006 0.000 1.398 47 G CA -0.918 44.181 45.100 -0.000 0.000 0.920 47 G HN 0.636 nan 8.290 nan 0.000 0.492 48 R N -0.572 119.935 120.500 0.013 0.000 2.867 48 R HA 0.836 5.176 4.340 0.000 0.000 0.268 48 R C -0.950 175.364 176.300 0.023 0.000 1.014 48 R CA -0.896 55.236 56.100 0.054 0.000 0.946 48 R CB 2.632 32.986 30.300 0.091 0.000 1.208 48 R HN 0.802 nan 8.270 nan 0.000 0.477 49 A N 2.223 125.065 122.820 0.036 0.000 2.402 49 A HA 0.566 4.886 4.320 0.000 0.000 0.291 49 A C -1.446 176.141 177.584 0.005 0.000 1.051 49 A CA -0.654 51.378 52.037 -0.008 0.000 0.716 49 A CB 1.037 19.998 19.000 -0.066 0.000 1.223 49 A HN 0.315 nan 8.150 nan 0.000 0.425 50 L N 1.581 122.808 121.223 0.007 0.000 2.342 50 L HA 0.426 4.766 4.340 0.000 0.000 0.271 50 L C -0.405 176.520 176.870 0.093 0.000 1.008 50 L CA -0.647 54.191 54.840 -0.004 0.000 0.818 50 L CB 1.250 43.282 42.059 -0.046 0.000 1.296 50 L HN 0.796 nan 8.230 nan 0.000 0.427 51 Y N 1.319 121.626 120.300 0.013 0.000 2.436 51 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 51 Y C 1.264 177.105 175.900 -0.100 0.000 1.049 51 Y CA 0.103 58.164 58.100 -0.064 0.000 1.294 51 Y CB 1.344 39.681 38.460 -0.204 0.000 1.179 51 Y HN 0.796 nan 8.280 nan 0.000 0.520 52 A N 6.134 128.607 122.820 -0.579 0.000 1.896 52 A HA -0.214 4.106 4.320 0.000 0.000 0.220 52 A C 1.061 178.388 177.584 -0.429 0.000 1.206 52 A CA 1.558 53.328 52.037 -0.445 0.000 0.647 52 A CB -0.612 18.148 19.000 -0.401 0.000 0.828 52 A HN 0.754 nan 8.150 nan 0.000 0.455 53 K N 0.787 120.779 120.400 -0.681 0.000 2.270 53 K HA 0.340 4.661 4.320 0.000 0.000 0.276 53 K C -2.615 173.950 176.600 -0.059 0.000 1.023 53 K CA -1.759 54.353 56.287 -0.292 0.000 0.955 53 K CB 0.529 32.920 32.500 -0.183 0.000 0.975 53 K HN 0.298 nan 8.250 nan 0.000 0.471 54 P HA 0.090 nan 4.420 nan 0.000 0.279 54 P C -0.702 176.644 177.300 0.077 0.000 1.252 54 P CA -0.560 62.553 63.100 0.022 0.000 0.811 54 P CB 1.178 32.869 31.700 -0.014 0.000 1.035 55 V N -0.867 119.085 119.914 0.062 0.000 2.715 55 V HA 0.478 4.598 4.120 0.000 0.000 0.310 55 V C -0.347 175.794 176.094 0.079 0.000 1.054 55 V CA -0.946 61.413 62.300 0.098 0.000 0.928 55 V CB 1.676 33.556 31.823 0.096 0.000 1.007 55 V HN 0.495 nan 8.190 nan 0.000 0.437 56 Q N 1.622 121.482 119.800 0.099 0.000 2.360 56 Q HA 0.437 4.777 4.340 0.000 0.000 0.254 56 Q C 0.561 176.650 176.000 0.149 0.000 0.975 56 Q CA -0.291 55.556 55.803 0.074 0.000 0.912 56 Q CB 1.884 30.645 28.738 0.039 0.000 1.212 56 Q HN 1.035 nan 8.270 nan 0.000 0.452 57 V N 2.518 122.549 119.914 0.194 0.000 3.354 57 V HA 0.259 4.379 4.120 0.000 0.000 0.258 57 V C 0.152 176.514 176.094 0.446 0.000 1.159 57 V CA 0.048 62.545 62.300 0.327 0.000 1.125 57 V CB -0.430 31.603 31.823 0.350 0.000 0.774 57 V HN 0.683 nan 8.190 nan 0.000 0.464 58 W N -0.252 121.118 121.300 0.116 0.000 3.275 58 W HA 0.652 5.312 4.660 0.000 0.000 0.306 58 W C -2.506 174.060 176.519 0.078 0.000 1.259 58 W CA -1.250 56.157 57.345 0.104 0.000 1.194 58 W CB 1.300 30.822 29.460 0.105 0.000 1.375 58 W HN 0.087 nan 8.180 nan 0.000 0.564 59 D N 1.265 121.753 120.400 0.146 0.000 2.440 59 D HA 0.312 4.952 4.640 0.000 0.000 0.239 59 D C 1.314 177.630 176.300 0.026 0.000 1.084 59 D CA -0.096 53.874 54.000 -0.049 0.000 0.843 59 D CB 2.001 42.819 40.800 0.029 0.000 1.097 59 D HN 0.369 nan 8.370 nan 0.000 0.531 60 S N 1.854 117.421 115.700 -0.221 0.000 2.402 60 S HA -0.226 4.244 4.470 0.000 0.000 0.233 60 S C 1.675 176.323 174.600 0.079 0.000 1.030 60 S CA 1.429 59.623 58.200 -0.009 0.000 1.003 60 S CB -0.532 62.581 63.200 -0.146 0.000 0.813 60 S HN 0.515 nan 8.310 nan 0.000 0.477 61 T N 2.620 117.188 114.554 0.024 0.000 2.614 61 T HA -0.106 4.244 4.350 0.000 0.000 0.263 61 T C 2.330 177.070 174.700 0.067 0.000 1.055 61 T CA 2.331 64.454 62.100 0.038 0.000 1.162 61 T CB -1.070 67.808 68.868 0.015 0.000 0.863 61 T HN 0.873 nan 8.240 nan 0.000 0.414 62 T N -1.396 113.204 114.554 0.077 0.000 3.014 62 T HA 0.324 4.674 4.350 0.000 0.000 0.263 62 T C 1.911 176.682 174.700 0.119 0.000 1.078 62 T CA 1.212 63.363 62.100 0.086 0.000 1.135 62 T CB -0.257 68.657 68.868 0.078 0.000 0.895 62 T HN 0.621 nan 8.240 nan 0.000 0.480 63 G N 1.579 110.488 108.800 0.181 0.000 2.199 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 63 G C -0.049 174.991 174.900 0.233 0.000 0.982 63 G CA -0.035 45.204 45.100 0.232 0.000 0.632 63 G HN 0.704 nan 8.290 nan 0.000 0.529 64 N N -0.034 118.787 118.700 0.201 0.000 2.492 64 N HA 0.401 5.141 4.740 0.000 0.000 0.260 64 N C -0.104 175.569 175.510 0.270 0.000 1.215 64 N CA 0.402 53.563 53.050 0.185 0.000 0.923 64 N CB 2.191 40.763 38.487 0.141 0.000 1.092 64 N HN 0.325 nan 8.380 nan 0.000 0.448 65 V N 1.309 121.365 119.914 0.236 0.000 2.667 65 V HA 0.735 4.855 4.120 0.000 0.000 0.308 65 V C -0.272 175.991 176.094 0.281 0.000 1.048 65 V CA -0.547 61.937 62.300 0.307 0.000 0.928 65 V CB 1.406 33.373 31.823 0.240 0.000 1.004 65 V HN 0.757 nan 8.190 nan 0.000 0.444 66 A N 4.224 127.250 122.820 0.344 0.000 2.304 66 A HA 0.776 5.096 4.320 0.000 0.000 0.271 66 A C 0.199 178.010 177.584 0.379 0.000 1.091 66 A CA -0.266 51.963 52.037 0.321 0.000 0.812 66 A CB 0.743 19.946 19.000 0.338 0.000 1.056 66 A HN 0.985 nan 8.150 nan 0.000 0.489 67 S N -0.229 115.626 115.700 0.259 0.000 2.501 67 S HA 0.784 5.254 4.470 0.000 0.000 0.301 67 S C -0.875 173.854 174.600 0.216 0.000 1.096 67 S CA -0.293 58.004 58.200 0.162 0.000 1.063 67 S CB 0.794 63.999 63.200 0.008 0.000 1.042 67 S HN 0.807 nan 8.310 nan 0.000 0.494 68 F N 0.071 120.090 119.950 0.115 0.000 2.662 68 F HA 0.812 5.339 4.527 0.000 0.000 0.312 68 F C -0.853 174.883 175.800 -0.106 0.000 1.113 68 F CA -1.020 56.933 58.000 -0.078 0.000 0.951 68 F CB 1.323 40.280 39.000 -0.072 0.000 1.344 68 F HN 0.510 nan 8.300 nan 0.000 0.462 69 E N 0.839 121.046 120.200 0.011 0.000 2.275 69 E HA 0.514 4.864 4.350 0.000 0.000 0.270 69 E C -1.893 174.683 176.600 -0.041 0.000 0.882 69 E CA -0.620 55.758 56.400 -0.037 0.000 0.758 69 E CB 2.336 31.964 29.700 -0.119 0.000 1.195 69 E HN 0.918 nan 8.360 nan 0.000 0.419 70 T N 3.320 117.930 114.554 0.093 0.000 2.912 70 T HA 0.592 4.942 4.350 0.000 0.000 0.299 70 T C -1.323 173.494 174.700 0.194 0.000 1.052 70 T CA -0.567 61.647 62.100 0.191 0.000 0.996 70 T CB 0.926 70.022 68.868 0.379 0.000 1.070 70 T HN 0.471 nan 8.240 nan 0.000 0.465 71 R N 2.609 123.289 120.500 0.299 0.000 2.686 71 R HA 0.787 5.127 4.340 0.000 0.000 0.283 71 R C -1.304 175.294 176.300 0.496 0.000 0.978 71 R CA -0.749 55.476 56.100 0.209 0.000 0.897 71 R CB 1.709 32.057 30.300 0.080 0.000 1.192 71 R HN 0.644 nan 8.270 nan 0.000 0.457 72 F N -1.996 118.100 119.950 0.244 0.000 2.693 72 F HA 0.651 5.178 4.527 0.000 0.000 0.309 72 F C -1.182 174.689 175.800 0.117 0.000 1.129 72 F CA -0.986 57.184 58.000 0.282 0.000 0.948 72 F CB 1.732 40.964 39.000 0.387 0.000 1.315 72 F HN 0.208 nan 8.300 nan 0.000 0.447 73 S N 1.609 117.485 115.700 0.293 0.000 2.482 73 S HA 0.827 5.297 4.470 0.000 0.000 0.303 73 S C -1.210 173.509 174.600 0.198 0.000 1.091 73 S CA -0.589 57.644 58.200 0.054 0.000 1.057 73 S CB 1.421 64.624 63.200 0.006 0.000 1.031 73 S HN 0.720 nan 8.310 nan 0.000 0.485 74 F N -0.257 119.710 119.950 0.028 0.000 2.675 74 F HA 0.914 5.441 4.527 0.000 0.000 0.324 74 F C -0.470 175.338 175.800 0.014 0.000 1.106 74 F CA -1.132 56.881 58.000 0.022 0.000 0.970 74 F CB 1.306 40.317 39.000 0.018 0.000 1.385 74 F HN 0.444 nan 8.300 nan 0.000 0.489 75 S N 0.932 116.897 115.700 0.441 0.000 2.572 75 S HA 0.746 5.216 4.470 0.000 0.000 0.274 75 S C -1.620 173.167 174.600 0.312 0.000 1.150 75 S CA -0.555 57.820 58.200 0.293 0.000 0.944 75 S CB 0.865 64.141 63.200 0.126 0.000 1.071 75 S HN 0.676 nan 8.310 nan 0.000 0.479 76 I N 4.372 125.121 120.570 0.299 0.000 2.411 76 I HA 0.485 4.655 4.170 0.000 0.000 0.284 76 I C 0.068 176.228 176.117 0.072 0.000 1.012 76 I CA -0.590 60.805 61.300 0.157 0.000 1.119 76 I CB 1.601 39.741 38.000 0.235 0.000 1.261 76 I HN 0.421 nan 8.210 nan 0.000 0.448 77 R N 5.845 126.335 120.500 -0.018 0.000 2.338 77 R HA 0.433 4.773 4.340 0.000 0.000 0.317 77 R C -0.877 175.363 176.300 -0.100 0.000 0.968 77 R CA -0.513 55.557 56.100 -0.050 0.000 0.849 77 R CB 1.295 31.556 30.300 -0.066 0.000 1.128 77 R HN 0.603 nan 8.270 nan 0.000 0.448 78 Q N 5.185 124.929 119.800 -0.094 0.000 2.508 78 Q HA 0.227 4.567 4.340 0.000 0.000 0.247 78 Q C -1.867 174.009 176.000 -0.206 0.000 1.047 78 Q CA -1.812 53.920 55.803 -0.120 0.000 0.783 78 Q CB 1.980 30.698 28.738 -0.034 0.000 1.172 78 Q HN 0.472 nan 8.270 nan 0.000 0.515 79 P HA -0.109 nan 4.420 nan 0.000 0.217 79 P C -0.462 176.513 177.300 -0.541 0.000 1.151 79 P CA 1.043 63.769 63.100 -0.623 0.000 0.828 79 P CB 0.309 31.344 31.700 -1.109 0.000 0.788 80 F N 0.180 120.118 119.950 -0.020 0.000 2.307 80 F HA 0.325 4.852 4.527 0.000 0.000 0.369 80 F C -1.185 174.602 175.800 -0.021 0.000 1.076 80 F CA -3.083 54.900 58.000 -0.030 0.000 1.149 80 F CB 0.065 39.035 39.000 -0.051 0.000 1.410 80 F HN -0.063 nan 8.300 nan 0.000 0.481 81 P HA -0.181 nan 4.420 nan 0.000 0.214 81 P C 0.604 177.952 177.300 0.080 0.000 1.163 81 P CA 1.368 64.514 63.100 0.075 0.000 0.889 81 P CB 0.144 31.873 31.700 0.049 0.000 0.790 82 R N 0.971 121.513 120.500 0.070 0.000 2.474 82 R HA 0.399 4.739 4.340 0.000 0.000 0.295 82 R C -1.696 174.597 176.300 -0.011 0.000 0.980 82 R CA -1.605 54.519 56.100 0.039 0.000 0.934 82 R CB -1.018 29.298 30.300 0.027 0.000 1.101 82 R HN 0.213 nan 8.270 nan 0.000 0.469 83 P HA 0.005 nan 4.420 nan 0.000 0.230 83 P C -0.597 176.761 177.300 0.097 0.000 1.168 83 P CA 1.001 64.089 63.100 -0.020 0.000 0.793 83 P CB 0.125 31.785 31.700 -0.065 0.000 0.851 84 H N -3.901 115.246 119.070 0.128 0.000 2.998 84 H HA 0.254 4.810 4.556 0.000 0.000 0.293 84 H C -3.499 171.955 175.328 0.209 0.000 1.248 84 H CA -1.536 54.614 56.048 0.169 0.000 1.691 84 H CB -0.500 29.399 29.762 0.230 0.000 2.267 84 H HN -0.177 nan 8.280 nan 0.000 0.448 85 P HA 0.610 nan 4.420 nan 0.000 0.275 85 P C -0.733 176.768 177.300 0.335 0.000 1.266 85 P CA 0.089 63.331 63.100 0.238 0.000 0.793 85 P CB 0.872 32.672 31.700 0.168 0.000 1.074 86 A N 0.059 123.035 122.820 0.259 0.000 2.583 86 A HA 0.381 4.701 4.320 0.000 0.000 0.292 86 A C -0.488 177.262 177.584 0.278 0.000 1.045 86 A CA -0.368 51.815 52.037 0.243 0.000 0.672 86 A CB 0.543 19.543 19.000 0.001 0.000 1.283 86 A HN 0.458 nan 8.150 nan 0.000 0.419 87 D N -0.268 120.313 120.400 0.302 0.000 2.479 87 D HA 0.419 5.059 4.640 0.000 0.000 0.221 87 D C 0.805 177.374 176.300 0.448 0.000 1.104 87 D CA 1.607 55.774 54.000 0.277 0.000 0.849 87 D CB 1.384 42.239 40.800 0.091 0.000 1.072 87 D HN 1.520 nan 8.370 nan 0.000 0.502 88 G N 0.834 109.882 108.800 0.413 0.000 2.343 88 G HA2 0.185 4.145 3.960 0.000 0.000 0.465 88 G HA3 0.185 4.145 3.960 0.000 0.000 0.465 88 G C -1.674 173.176 174.900 -0.083 0.000 1.282 88 G CA -0.463 44.820 45.100 0.305 0.000 0.996 88 G HN 0.180 nan 8.290 nan 0.000 0.521 89 L N -2.191 118.951 121.223 -0.135 0.000 2.359 89 L HA 1.009 5.349 4.340 0.000 0.000 0.256 89 L C 0.099 176.853 176.870 -0.193 0.000 1.026 89 L CA -1.196 53.516 54.840 -0.212 0.000 0.828 89 L CB 1.843 43.810 42.059 -0.154 0.000 1.406 89 L HN 1.919 nan 8.230 nan 0.000 0.413 90 V N -1.374 118.472 119.914 -0.113 0.000 3.007 90 V HA 0.698 4.818 4.120 0.000 0.000 0.311 90 V C -1.048 175.137 176.094 0.153 0.000 1.120 90 V CA -0.599 61.693 62.300 -0.012 0.000 0.980 90 V CB 1.774 33.492 31.823 -0.175 0.000 1.033 90 V HN 0.957 nan 8.190 nan 0.000 0.429 91 F N 5.495 125.489 119.950 0.074 0.000 2.436 91 F HA 0.907 5.434 4.527 0.000 0.000 0.340 91 F C -0.849 174.946 175.800 -0.008 0.000 1.113 91 F CA -1.293 56.581 58.000 -0.209 0.000 1.022 91 F CB 1.467 40.396 39.000 -0.118 0.000 1.128 91 F HN 0.774 nan 8.300 nan 0.000 0.466 92 F N 5.161 124.380 119.950 -1.218 0.000 2.643 92 F HA 0.801 5.328 4.527 0.000 0.000 0.314 92 F C -2.077 173.289 175.800 -0.724 0.000 1.096 92 F CA -1.668 55.910 58.000 -0.703 0.000 0.953 92 F CB 1.300 40.096 39.000 -0.341 0.000 1.345 92 F HN 0.288 nan 8.300 nan 0.000 0.468 93 I N 2.303 122.790 120.570 -0.138 0.000 2.447 93 I HA 0.767 4.937 4.170 0.000 0.000 0.287 93 I C -0.521 175.746 176.117 0.250 0.000 1.023 93 I CA -0.844 60.384 61.300 -0.121 0.000 1.083 93 I CB 1.476 39.459 38.000 -0.027 0.000 1.245 93 I HN 1.025 nan 8.210 nan 0.000 0.434 94 A N 7.484 130.430 122.820 0.211 0.000 2.564 94 A HA 0.934 5.254 4.320 0.000 0.000 0.288 94 A C -2.945 174.699 177.584 0.100 0.000 1.164 94 A CA -1.724 50.487 52.037 0.291 0.000 0.712 94 A CB 1.703 20.949 19.000 0.411 0.000 1.303 94 A HN 0.359 nan 8.150 nan 0.000 0.418 95 P HA 0.280 nan 4.420 nan 0.000 0.274 95 P C -2.527 174.731 177.300 -0.069 0.000 1.231 95 P CA -0.957 62.141 63.100 -0.004 0.000 0.790 95 P CB 0.060 31.759 31.700 -0.002 0.000 0.951 96 P HA -0.122 nan 4.420 nan 0.000 0.266 96 P C -0.593 176.651 177.300 -0.093 0.000 1.195 96 P CA 0.453 63.512 63.100 -0.068 0.000 0.768 96 P CB -0.020 31.649 31.700 -0.052 0.000 0.838 97 N N -0.923 117.720 118.700 -0.095 0.000 2.573 97 N HA -0.114 4.626 4.740 0.000 0.000 0.280 97 N C -0.150 175.274 175.510 -0.143 0.000 1.187 97 N CA 0.450 53.440 53.050 -0.099 0.000 0.717 97 N CB -1.162 37.279 38.487 -0.076 0.000 0.899 97 N HN 0.693 nan 8.380 nan 0.000 0.546 98 T N -2.296 112.142 114.554 -0.194 0.000 2.926 98 T HA 0.505 4.855 4.350 0.000 0.000 0.289 98 T C -0.474 174.127 174.700 -0.166 0.000 1.054 98 T CA -0.944 60.970 62.100 -0.311 0.000 1.015 98 T CB 2.647 71.040 68.868 -0.793 0.000 1.167 98 T HN 0.028 nan 8.240 nan 0.000 0.526 99 Q N 0.914 120.658 119.800 -0.094 0.000 2.257 99 Q HA 0.412 4.752 4.340 0.000 0.000 0.262 99 Q C -0.236 175.777 176.000 0.022 0.000 0.997 99 Q CA -0.516 55.275 55.803 -0.021 0.000 0.873 99 Q CB 1.834 30.567 28.738 -0.010 0.000 1.312 99 Q HN 0.858 nan 8.270 nan 0.000 0.450 100 T N 1.231 115.783 114.554 -0.003 0.000 2.905 100 T HA 0.187 4.537 4.350 0.000 0.000 0.299 100 T C 0.570 175.257 174.700 -0.023 0.000 1.024 100 T CA 0.370 62.462 62.100 -0.014 0.000 1.151 100 T CB 0.347 69.201 68.868 -0.023 0.000 0.987 100 T HN 0.651 nan 8.240 nan 0.000 0.535 101 G N 1.582 110.349 108.800 -0.054 0.000 2.574 101 G HA2 0.444 4.404 3.960 0.000 0.000 0.248 101 G HA3 0.444 4.404 3.960 0.000 0.000 0.248 101 G C -0.117 174.726 174.900 -0.094 0.000 1.422 101 G CA -0.540 44.490 45.100 -0.116 0.000 1.051 101 G HN 0.625 nan 8.290 nan 0.000 0.560 102 E N -0.839 119.290 120.200 -0.120 0.000 2.415 102 E HA 0.423 4.773 4.350 0.000 0.000 0.262 102 E C 0.924 177.562 176.600 0.064 0.000 1.038 102 E CA 0.747 57.129 56.400 -0.030 0.000 0.921 102 E CB 0.676 30.337 29.700 -0.065 0.000 0.950 102 E HN 0.520 nan 8.360 nan 0.000 0.438 103 G N 1.657 110.487 108.800 0.050 0.000 2.582 103 G HA2 0.500 4.460 3.960 0.000 0.000 0.232 103 G HA3 0.500 4.460 3.960 0.000 0.000 0.232 103 G C 0.597 175.502 174.900 0.007 0.000 1.458 103 G CA -0.036 45.075 45.100 0.018 0.000 1.062 103 G HN 0.897 nan 8.290 nan 0.000 0.566 104 G N -0.722 108.036 108.800 -0.070 0.000 2.596 104 G HA2 0.015 3.975 3.960 0.000 0.000 0.295 104 G HA3 0.015 3.975 3.960 0.000 0.000 0.295 104 G C 1.462 176.199 174.900 -0.273 0.000 1.240 104 G CA 0.986 45.994 45.100 -0.154 0.000 0.985 104 G HN 1.802 nan 8.290 nan 0.000 0.555 105 G N -1.306 107.277 108.800 -0.362 0.000 2.653 105 G HA2 0.153 4.113 3.960 0.000 0.000 0.212 105 G HA3 0.153 4.113 3.960 0.000 0.000 0.212 105 G C 1.110 175.514 174.900 -0.828 0.000 1.138 105 G CA 1.631 46.424 45.100 -0.512 0.000 0.782 105 G HN 0.582 nan 8.290 nan 0.000 0.535 106 Y N -1.347 118.738 120.300 -0.358 0.000 2.457 106 Y HA 0.314 4.865 4.550 0.000 0.000 0.263 106 Y C 1.101 176.863 175.900 -0.230 0.000 1.164 106 Y CA -1.713 56.219 58.100 -0.281 0.000 1.274 106 Y CB -0.095 38.335 38.460 -0.050 0.000 1.097 106 Y HN 0.162 nan 8.280 nan 0.000 0.523 107 F N -0.902 119.093 119.950 0.076 0.000 2.945 107 F HA -0.331 4.196 4.527 0.000 0.000 0.334 107 F C 1.751 177.503 175.800 -0.080 0.000 0.683 107 F CA 1.114 59.097 58.000 -0.027 0.000 1.044 107 F CB -1.776 37.195 39.000 -0.049 0.000 1.478 107 F HN 0.154 nan 8.300 nan 0.000 0.324 108 G N 0.072 108.910 108.800 0.064 0.000 2.157 108 G HA2 -0.306 3.655 3.960 0.000 0.000 0.239 108 G HA3 -0.306 3.655 3.960 0.000 0.000 0.239 108 G C 0.735 175.546 174.900 -0.147 0.000 0.982 108 G CA 0.386 45.468 45.100 -0.029 0.000 0.650 108 G HN 0.991 nan 8.290 nan 0.000 0.527 109 I N -3.726 116.707 120.570 -0.227 0.000 4.035 109 I HA 0.526 4.696 4.170 0.000 0.000 0.321 109 I C 0.821 176.620 176.117 -0.530 0.000 1.289 109 I CA -0.429 60.553 61.300 -0.530 0.000 1.236 109 I CB 0.341 37.766 38.000 -0.959 0.000 1.076 109 I HN 0.054 nan 8.210 nan 0.000 0.418 110 Y N 3.354 123.391 120.300 -0.437 0.000 2.328 110 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 110 Y C -0.628 175.004 175.900 -0.446 0.000 1.008 110 Y CA -1.366 56.482 58.100 -0.420 0.000 1.129 110 Y CB 0.992 39.298 38.460 -0.258 0.000 1.185 110 Y HN 0.096 nan 8.280 nan 0.000 0.476 111 N N 7.933 125.996 118.700 -1.061 0.000 2.626 111 N HA 0.401 5.141 4.740 0.000 0.000 0.249 111 N C -2.525 172.417 175.510 -0.946 0.000 1.021 111 N CA -2.481 50.098 53.050 -0.785 0.000 0.886 111 N CB 1.803 40.017 38.487 -0.456 0.000 1.149 111 N HN 0.277 nan 8.380 nan 0.000 0.517 112 P HA -0.145 nan 4.420 nan 0.000 0.216 112 P C 0.712 177.808 177.300 -0.340 0.000 1.154 112 P CA 1.319 64.074 63.100 -0.574 0.000 0.865 112 P CB 0.154 31.665 31.700 -0.315 0.000 0.789 113 L N -2.158 118.901 121.223 -0.274 0.000 2.796 113 L HA 0.767 5.107 4.340 0.000 0.000 0.235 113 L C 0.864 177.639 176.870 -0.159 0.000 1.344 113 L CA 0.662 55.399 54.840 -0.172 0.000 1.245 113 L CB -1.534 40.450 42.059 -0.125 0.000 1.556 113 L HN 0.214 nan 8.230 nan 0.000 0.423 114 S N -0.727 114.861 115.700 -0.187 0.000 4.709 114 S HA 0.281 4.751 4.470 0.000 0.000 0.038 114 S C -2.164 172.329 174.600 -0.179 0.000 0.863 114 S CA -0.223 57.900 58.200 -0.128 0.000 0.894 114 S CB -1.667 nan 63.200 nan 0.000 0.324 114 S HN 0.443 nan 8.310 nan 0.000 0.805 115 P HA 0.483 nan 4.420 nan 0.000 0.267 115 P C -0.337 176.896 177.300 -0.112 0.000 1.205 115 P CA 0.248 63.146 63.100 -0.336 0.000 0.765 115 P CB -0.151 31.402 31.700 -0.244 0.000 0.828 116 Y N 3.049 123.354 120.300 0.007 0.000 2.468 116 Y HA 0.721 5.271 4.550 0.000 0.000 0.342 116 Y C -2.506 173.488 175.900 0.156 0.000 1.021 116 Y CA -3.883 54.254 58.100 0.062 0.000 1.079 116 Y CB -0.128 38.361 38.460 0.048 0.000 1.226 116 Y HN 0.258 nan 8.280 nan 0.000 0.460 117 P HA 0.256 nan 4.420 nan 0.000 0.270 117 P C -1.076 176.460 177.300 0.394 0.000 1.223 117 P CA 0.289 63.504 63.100 0.192 0.000 0.785 117 P CB 0.802 32.575 31.700 0.121 0.000 0.923 118 F N -1.451 118.601 119.950 0.169 0.000 2.725 118 F HA 0.541 5.068 4.527 0.000 0.000 0.309 118 F C -2.188 173.694 175.800 0.137 0.000 1.132 118 F CA -1.303 56.810 58.000 0.188 0.000 0.957 118 F CB 0.447 39.578 39.000 0.219 0.000 1.286 118 F HN 0.074 nan 8.300 nan 0.000 0.440 119 V N 2.129 122.293 119.914 0.418 0.000 2.604 119 V HA 0.979 5.099 4.120 0.000 0.000 0.305 119 V C -0.346 176.012 176.094 0.440 0.000 1.043 119 V CA -0.147 62.333 62.300 0.301 0.000 0.888 119 V CB 1.181 33.120 31.823 0.195 0.000 0.995 119 V HN 1.387 nan 8.190 nan 0.000 0.429 120 A N 3.786 126.854 122.820 0.413 0.000 2.594 120 A HA 0.862 5.182 4.320 0.000 0.000 0.295 120 A C -1.533 176.216 177.584 0.275 0.000 1.071 120 A CA -0.529 51.719 52.037 0.352 0.000 0.685 120 A CB 2.100 21.295 19.000 0.324 0.000 1.285 120 A HN 0.622 nan 8.150 nan 0.000 0.405 121 V N 2.420 122.497 119.914 0.271 0.000 2.357 121 V HA 0.456 4.576 4.120 0.000 0.000 0.284 121 V C -0.023 176.041 176.094 -0.049 0.000 1.018 121 V CA -0.308 62.074 62.300 0.138 0.000 0.841 121 V CB 1.139 33.111 31.823 0.247 0.000 0.991 121 V HN 1.002 nan 8.190 nan 0.000 0.437 122 E N 4.070 124.143 120.200 -0.211 0.000 2.212 122 E HA 0.649 4.999 4.350 0.000 0.000 0.270 122 E C -1.593 174.673 176.600 -0.556 0.000 0.956 122 E CA -0.747 55.441 56.400 -0.353 0.000 0.825 122 E CB 1.840 31.357 29.700 -0.305 0.000 1.167 122 E HN 0.405 nan 8.360 nan 0.000 0.400 123 F N 1.510 121.419 119.950 -0.067 0.000 2.451 123 F HA 0.225 4.752 4.527 0.000 0.000 0.367 123 F C -0.272 175.568 175.800 0.066 0.000 1.100 123 F CA -0.901 57.161 58.000 0.103 0.000 1.171 123 F CB 1.102 40.090 39.000 -0.021 0.000 1.405 123 F HN 0.434 nan 8.300 nan 0.000 0.482 124 D N 1.321 121.788 120.400 0.112 0.000 2.312 124 D HA 0.154 4.794 4.640 0.000 0.000 0.252 124 D C 1.056 177.331 176.300 -0.042 0.000 1.150 124 D CA 0.262 54.289 54.000 0.045 0.000 0.870 124 D CB 1.544 42.240 40.800 -0.174 0.000 1.153 124 D HN 0.562 nan 8.370 nan 0.000 0.457 125 T N 0.611 115.249 114.554 0.139 0.000 2.985 125 T HA 0.171 4.521 4.350 0.000 0.000 0.254 125 T C 0.429 175.216 174.700 0.146 0.000 1.021 125 T CA -0.382 61.786 62.100 0.113 0.000 0.957 125 T CB 0.051 69.048 68.868 0.216 0.000 1.047 125 T HN 0.219 nan 8.240 nan 0.000 0.511 126 F N 2.193 122.150 119.950 0.013 0.000 2.495 126 F HA 0.643 5.170 4.527 0.000 0.000 0.327 126 F C -0.096 175.635 175.800 -0.114 0.000 1.103 126 F CA -1.812 56.166 58.000 -0.036 0.000 0.949 126 F CB 1.786 40.775 39.000 -0.018 0.000 1.142 126 F HN -0.148 nan 8.300 nan 0.000 0.457 127 R N 4.942 124.806 120.500 -1.060 0.000 2.235 127 R HA 0.313 4.653 4.340 0.000 0.000 0.338 127 R C -0.809 174.933 176.300 -0.931 0.000 1.087 127 R CA -0.298 55.342 56.100 -0.768 0.000 0.948 127 R CB -0.185 29.786 30.300 -0.549 0.000 1.099 127 R HN 0.769 nan 8.270 nan 0.000 0.483 128 N N 0.155 118.421 118.700 -0.725 0.000 2.364 128 N HA 0.022 4.762 4.740 0.000 0.000 0.264 128 N C 1.234 176.242 175.510 -0.836 0.000 1.263 128 N CA 0.133 52.632 53.050 -0.918 0.000 0.959 128 N CB 0.796 38.202 38.487 -1.803 0.000 1.204 128 N HN 0.553 nan 8.380 nan 0.000 0.550 129 T N -2.788 111.331 114.554 -0.725 0.000 2.849 129 T HA -0.160 4.190 4.350 0.000 0.000 0.270 129 T C 1.185 175.779 174.700 -0.178 0.000 1.066 129 T CA 1.251 63.161 62.100 -0.317 0.000 1.130 129 T CB -0.456 68.352 68.868 -0.100 0.000 0.864 129 T HN 0.783 nan 8.240 nan 0.000 0.481 130 W N 0.962 122.240 121.300 -0.037 0.000 3.278 130 W HA 0.550 5.210 4.660 0.000 0.000 0.308 130 W C -0.734 175.772 176.519 -0.023 0.000 1.253 130 W CA -1.311 56.016 57.345 -0.029 0.000 1.759 130 W CB -0.136 29.309 29.460 -0.025 0.000 1.093 130 W HN -0.098 nan 8.180 nan 0.000 0.648 131 D N 2.621 122.901 120.400 -0.200 0.000 2.229 131 D HA 0.286 4.926 4.640 0.000 0.000 0.249 131 D C -1.901 174.362 176.300 -0.063 0.000 1.027 131 D CA -1.623 52.350 54.000 -0.045 0.000 0.923 131 D CB 1.734 42.517 40.800 -0.028 0.000 1.174 131 D HN -0.148 nan 8.370 nan 0.000 0.443 132 P HA 0.129 nan 4.420 nan 0.000 0.297 132 P C -0.213 177.079 177.300 -0.013 0.000 1.307 132 P CA -0.564 62.480 63.100 -0.095 0.000 0.773 132 P CB 0.716 32.309 31.700 -0.179 0.000 1.265 133 Q N -0.091 119.705 119.800 -0.006 0.000 2.479 133 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 133 Q C -0.312 175.766 176.000 0.130 0.000 1.071 133 Q CA 0.637 56.447 55.803 0.011 0.000 0.935 133 Q CB -0.560 28.171 28.738 -0.011 0.000 1.295 133 Q HN 0.361 nan 8.270 nan 0.000 0.476 134 I N -0.723 119.855 120.570 0.013 0.000 2.957 134 I HA 0.723 4.893 4.170 0.000 0.000 0.310 134 I C -2.431 173.583 176.117 -0.171 0.000 1.063 134 I CA -2.735 58.523 61.300 -0.071 0.000 1.033 134 I CB 1.117 39.017 38.000 -0.167 0.000 1.230 134 I HN 0.479 nan 8.210 nan 0.000 0.447 135 P HA 0.360 nan 4.420 nan 0.000 0.274 135 P C -1.322 175.643 177.300 -0.559 0.000 1.237 135 P CA 0.061 62.823 63.100 -0.562 0.000 0.793 135 P CB 0.353 31.500 31.700 -0.922 0.000 0.977 136 H N -1.043 117.909 119.070 -0.198 0.000 3.046 136 H HA 0.506 5.062 4.556 0.000 0.000 0.361 136 H C -1.203 174.352 175.328 0.379 0.000 1.235 136 H CA -0.980 55.128 56.048 0.101 0.000 1.146 136 H CB 0.621 30.421 29.762 0.064 0.000 1.859 136 H HN 0.158 nan 8.280 nan 0.000 0.548 137 I N 1.292 122.191 120.570 0.548 0.000 2.440 137 I HA 0.514 4.684 4.170 0.000 0.000 0.294 137 I C 0.576 176.811 176.117 0.195 0.000 0.995 137 I CA -0.301 61.112 61.300 0.188 0.000 1.306 137 I CB 1.740 39.781 38.000 0.070 0.000 1.407 137 I HN 0.764 nan 8.210 nan 0.000 0.501 138 G N 5.884 114.735 108.800 0.084 0.000 2.667 138 G HA2 0.695 4.655 3.960 0.000 0.000 0.298 138 G HA3 0.695 4.655 3.960 0.000 0.000 0.298 138 G C -1.191 173.752 174.900 0.072 0.000 1.377 138 G CA -0.525 44.648 45.100 0.122 0.000 0.964 138 G HN 0.449 nan 8.290 nan 0.000 0.493 139 I N 1.892 122.517 120.570 0.091 0.000 2.330 139 I HA 0.277 4.447 4.170 0.000 0.000 0.289 139 I C -0.980 175.206 176.117 0.114 0.000 1.001 139 I CA -0.730 60.634 61.300 0.107 0.000 1.193 139 I CB 1.719 39.782 38.000 0.105 0.000 1.345 139 I HN 0.247 nan 8.210 nan 0.000 0.461 140 D N 6.500 126.992 120.400 0.153 0.000 2.256 140 D HA 0.463 5.103 4.640 0.000 0.000 0.246 140 D C -0.629 175.718 176.300 0.078 0.000 1.042 140 D CA -0.257 53.833 54.000 0.151 0.000 0.841 140 D CB 2.890 43.870 40.800 0.301 0.000 1.223 140 D HN 0.035 nan 8.370 nan 0.000 0.470 141 V N 3.350 123.215 119.914 -0.082 0.000 2.409 141 V HA 0.209 4.329 4.120 0.000 0.000 0.290 141 V C 0.397 176.222 176.094 -0.449 0.000 1.017 141 V CA -0.845 61.326 62.300 -0.216 0.000 0.841 141 V CB 1.089 32.848 31.823 -0.106 0.000 1.003 141 V HN 0.541 nan 8.190 nan 0.000 0.426 142 N N 1.504 119.630 118.700 -0.956 0.000 2.809 142 N HA -0.195 4.545 4.740 0.000 0.000 0.244 142 N C 0.304 175.403 175.510 -0.684 0.000 1.018 142 N CA 1.906 54.381 53.050 -0.959 0.000 0.917 142 N CB -0.535 37.719 38.487 -0.388 0.000 1.130 142 N HN 0.884 nan 8.380 nan 0.000 0.591 143 S N -1.566 113.820 115.700 -0.524 0.000 2.618 143 S HA 0.562 5.033 4.470 0.000 0.000 0.277 143 S C 0.137 174.717 174.600 -0.033 0.000 1.138 143 S CA -0.335 57.699 58.200 -0.277 0.000 0.844 143 S CB 2.122 65.154 63.200 -0.279 0.000 1.127 143 S HN -0.121 nan 8.310 nan 0.000 0.474 144 V N 2.427 122.239 119.914 -0.169 0.000 3.596 144 V HA 0.441 4.561 4.120 0.000 0.000 0.289 144 V C -0.172 175.851 176.094 -0.118 0.000 1.336 144 V CA 0.178 62.472 62.300 -0.011 0.000 1.137 144 V CB -0.587 31.192 31.823 -0.073 0.000 0.966 144 V HN 0.677 nan 8.190 nan 0.000 0.428 145 I N 1.336 121.779 120.570 -0.212 0.000 2.276 145 I HA 0.215 4.386 4.170 0.000 0.000 0.290 145 I C 0.663 176.782 176.117 0.003 0.000 1.109 145 I CA -0.031 61.204 61.300 -0.109 0.000 1.229 145 I CB 0.758 38.660 38.000 -0.164 0.000 1.452 145 I HN 0.129 nan 8.210 nan 0.000 0.497 146 S N 3.113 118.866 115.700 0.089 0.000 2.561 146 S HA -0.068 4.402 4.470 0.000 0.000 0.294 146 S C 1.606 176.229 174.600 0.039 0.000 1.294 146 S CA 0.217 58.465 58.200 0.080 0.000 1.055 146 S CB 0.801 64.062 63.200 0.101 0.000 0.819 146 S HN 0.806 nan 8.310 nan 0.000 0.503 147 T N -0.103 114.472 114.554 0.035 0.000 2.894 147 T HA 0.137 4.487 4.350 0.000 0.000 0.258 147 T C 0.454 175.170 174.700 0.027 0.000 1.043 147 T CA 0.600 62.713 62.100 0.022 0.000 1.141 147 T CB -0.018 68.865 68.868 0.023 0.000 0.873 147 T HN 0.358 nan 8.240 nan 0.000 0.449 148 K N 0.084 120.507 120.400 0.040 0.000 2.385 148 K HA 0.742 5.062 4.320 0.000 0.000 0.248 148 K C -1.303 175.320 176.600 0.039 0.000 0.955 148 K CA -0.469 55.842 56.287 0.039 0.000 0.816 148 K CB 2.553 35.085 32.500 0.053 0.000 1.250 148 K HN 0.106 nan 8.250 nan 0.000 0.434 149 T N 0.741 115.311 114.554 0.027 0.000 2.923 149 T HA 0.594 4.945 4.350 0.000 0.000 0.311 149 T C -1.966 172.769 174.700 0.058 0.000 1.183 149 T CA -0.585 61.523 62.100 0.014 0.000 1.020 149 T CB 1.432 70.231 68.868 -0.115 0.000 1.165 149 T HN 0.283 nan 8.240 nan 0.000 0.482 150 V N 5.478 125.468 119.914 0.126 0.000 2.808 150 V HA 0.790 4.910 4.120 0.000 0.000 0.308 150 V C -2.669 173.577 176.094 0.252 0.000 1.099 150 V CA -2.333 60.074 62.300 0.177 0.000 0.920 150 V CB 2.709 34.657 31.823 0.209 0.000 1.014 150 V HN 0.692 nan 8.190 nan 0.000 0.425 151 P HA 0.472 nan 4.420 nan 0.000 0.281 151 P C -1.490 175.922 177.300 0.188 0.000 1.249 151 P CA -0.175 63.032 63.100 0.177 0.000 0.810 151 P CB 1.293 33.061 31.700 0.113 0.000 1.008 152 F N -1.849 118.044 119.950 -0.095 0.000 2.631 152 F HA 0.602 5.129 4.527 0.000 0.000 0.308 152 F C -1.114 174.577 175.800 -0.182 0.000 1.097 152 F CA -0.953 56.735 58.000 -0.519 0.000 0.952 152 F CB 0.932 39.336 39.000 -0.992 0.000 1.307 152 F HN 0.023 nan 8.300 nan 0.000 0.450 153 T N 4.447 119.046 114.554 0.076 0.000 2.744 153 T HA 0.452 4.802 4.350 0.000 0.000 0.291 153 T C -0.399 174.357 174.700 0.095 0.000 0.957 153 T CA -0.336 61.798 62.100 0.056 0.000 1.002 153 T CB 0.907 69.847 68.868 0.120 0.000 0.919 153 T HN 0.732 nan 8.240 nan 0.000 0.468 154 L N 3.143 124.376 121.223 0.016 0.000 2.467 154 L HA 0.354 4.694 4.340 0.000 0.000 0.270 154 L C 0.178 176.813 176.870 -0.392 0.000 1.205 154 L CA 0.029 54.850 54.840 -0.032 0.000 0.828 154 L CB 0.605 42.757 42.059 0.155 0.000 1.101 154 L HN 0.519 nan 8.230 nan 0.000 0.479 155 D N 2.782 122.775 120.400 -0.677 0.000 2.477 155 D HA 0.134 4.774 4.640 0.000 0.000 0.239 155 D C -0.420 175.795 176.300 -0.143 0.000 1.102 155 D CA -0.341 53.397 54.000 -0.437 0.000 0.901 155 D CB -0.114 40.365 40.800 -0.535 0.000 1.026 155 D HN 0.449 nan 8.370 nan 0.000 0.515 156 N N 2.687 121.338 118.700 -0.081 0.000 2.236 156 N HA -0.011 4.730 4.740 0.000 0.000 0.274 156 N C 1.444 176.945 175.510 -0.014 0.000 1.339 156 N CA 1.736 54.771 53.050 -0.026 0.000 0.845 156 N CB 0.451 38.916 38.487 -0.035 0.000 1.091 156 N HN 0.784 nan 8.380 nan 0.000 0.489 157 G N 1.881 110.689 108.800 0.013 0.000 2.196 157 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 157 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 157 G C 0.669 175.584 174.900 0.026 0.000 0.975 157 G CA 0.814 45.922 45.100 0.013 0.000 0.648 157 G HN 0.887 nan 8.290 nan 0.000 0.538 158 G N -0.864 107.953 108.800 0.029 0.000 2.588 158 G HA2 0.560 4.520 3.960 0.000 0.000 0.278 158 G HA3 0.560 4.520 3.960 0.000 0.000 0.278 158 G C 0.091 175.030 174.900 0.064 0.000 1.307 158 G CA -0.506 44.617 45.100 0.038 0.000 1.016 158 G HN 0.590 nan 8.290 nan 0.000 0.503 159 I N 0.381 120.983 120.570 0.052 0.000 2.437 159 I HA 0.525 4.695 4.170 0.000 0.000 0.298 159 I C 0.363 176.429 176.117 -0.086 0.000 0.984 159 I CA -0.606 60.678 61.300 -0.027 0.000 1.214 159 I CB 1.916 39.894 38.000 -0.037 0.000 1.365 159 I HN 0.506 nan 8.210 nan 0.000 0.469 160 A N 5.814 128.378 122.820 -0.427 0.000 2.355 160 A HA 0.661 4.981 4.320 0.000 0.000 0.317 160 A C -1.033 176.095 177.584 -0.761 0.000 1.094 160 A CA -0.759 50.777 52.037 -0.835 0.000 0.764 160 A CB 0.936 18.934 19.000 -1.670 0.000 1.230 160 A HN 0.676 nan 8.150 nan 0.000 0.448 161 N N 0.993 119.335 118.700 -0.596 0.000 2.408 161 N HA 0.530 5.270 4.740 0.000 0.000 0.280 161 N C -1.097 174.117 175.510 -0.493 0.000 1.002 161 N CA -0.215 52.574 53.050 -0.435 0.000 0.907 161 N CB 1.961 40.289 38.487 -0.264 0.000 1.161 161 N HN 0.315 nan 8.380 nan 0.000 0.488 162 V N 1.866 121.439 119.914 -0.567 0.000 2.628 162 V HA 0.517 4.637 4.120 0.000 0.000 0.306 162 V C -0.237 175.592 176.094 -0.441 0.000 1.045 162 V CA -0.750 61.205 62.300 -0.575 0.000 0.905 162 V CB 2.262 33.486 31.823 -0.999 0.000 0.997 162 V HN 0.305 nan 8.190 nan 0.000 0.436 163 V N 5.930 125.696 119.914 -0.246 0.000 2.482 163 V HA 0.526 4.646 4.120 0.000 0.000 0.295 163 V C -0.475 175.553 176.094 -0.111 0.000 1.026 163 V CA -0.313 61.892 62.300 -0.159 0.000 0.856 163 V CB 1.673 33.418 31.823 -0.131 0.000 1.001 163 V HN 0.670 nan 8.190 nan 0.000 0.424 164 I N 4.572 125.101 120.570 -0.068 0.000 2.378 164 I HA 0.585 4.756 4.170 0.000 0.000 0.291 164 I C -0.245 175.828 176.117 -0.073 0.000 0.992 164 I CA -0.533 60.755 61.300 -0.020 0.000 1.154 164 I CB 1.901 39.937 38.000 0.061 0.000 1.315 164 I HN 0.518 nan 8.210 nan 0.000 0.448 165 K N 5.397 125.662 120.400 -0.224 0.000 2.464 165 K HA 0.459 4.779 4.320 0.000 0.000 0.253 165 K C -2.004 174.424 176.600 -0.288 0.000 0.933 165 K CA -0.708 55.363 56.287 -0.361 0.000 0.801 165 K CB 2.388 34.514 32.500 -0.622 0.000 1.271 165 K HN 0.470 nan 8.250 nan 0.000 0.430 166 Y N 2.830 122.779 120.300 -0.585 0.000 2.346 166 Y HA 0.331 4.881 4.550 0.000 0.000 0.332 166 Y C -1.444 174.288 175.900 -0.280 0.000 0.985 166 Y CA -0.921 56.881 58.100 -0.498 0.000 1.112 166 Y CB 1.428 39.258 38.460 -1.050 0.000 1.170 166 Y HN 0.560 nan 8.280 nan 0.000 0.447 167 D N 5.342 125.305 120.400 -0.728 0.000 2.329 167 D HA 0.334 4.974 4.640 0.000 0.000 0.232 167 D C 0.597 176.444 176.300 -0.756 0.000 1.088 167 D CA 0.076 53.758 54.000 -0.531 0.000 0.835 167 D CB 2.072 42.704 40.800 -0.280 0.000 1.078 167 D HN 0.792 nan 8.370 nan 0.000 0.495 168 A N 2.386 124.934 122.820 -0.453 0.000 1.969 168 A HA -0.176 4.144 4.320 0.000 0.000 0.218 168 A C 2.114 179.605 177.584 -0.155 0.000 1.169 168 A CA 1.678 53.578 52.037 -0.229 0.000 0.635 168 A CB -0.268 18.752 19.000 0.034 0.000 0.810 168 A HN 0.547 nan 8.150 nan 0.000 0.445 169 S N -0.165 115.449 115.700 -0.144 0.000 2.368 169 S HA -0.160 4.310 4.470 0.000 0.000 0.224 169 S C 1.815 176.352 174.600 -0.106 0.000 1.029 169 S CA 1.959 60.103 58.200 -0.094 0.000 0.988 169 S CB -1.127 62.027 63.200 -0.076 0.000 0.838 169 S HN 0.793 nan 8.310 nan 0.000 0.462 170 T N -1.849 112.611 114.554 -0.156 0.000 3.022 170 T HA 0.355 4.705 4.350 0.000 0.000 0.250 170 T C 0.521 175.139 174.700 -0.136 0.000 1.060 170 T CA 0.065 62.085 62.100 -0.133 0.000 1.013 170 T CB -0.502 68.281 68.868 -0.142 0.000 0.982 170 T HN 0.462 nan 8.240 nan 0.000 0.508 171 K N 0.581 120.850 120.400 -0.218 0.000 3.209 171 K HA -0.121 4.199 4.320 0.000 0.000 0.289 171 K C -0.508 176.056 176.600 -0.061 0.000 1.191 171 K CA 0.439 56.646 56.287 -0.134 0.000 0.851 171 K CB -2.081 30.439 32.500 0.033 0.000 1.242 171 K HN 0.552 nan 8.250 nan 0.000 0.480 172 I N 1.597 122.052 120.570 -0.193 0.000 2.342 172 I HA 0.153 4.323 4.170 0.000 0.000 0.291 172 I C 0.075 176.235 176.117 0.072 0.000 1.010 172 I CA -0.882 60.377 61.300 -0.069 0.000 1.308 172 I CB 0.843 38.735 38.000 -0.181 0.000 1.400 172 I HN 0.008 nan 8.210 nan 0.000 0.488 173 L N 8.669 130.041 121.223 0.248 0.000 2.277 173 L HA 0.393 4.733 4.340 0.000 0.000 0.284 173 L C -0.534 176.523 176.870 0.313 0.000 1.028 173 L CA 0.020 55.077 54.840 0.362 0.000 0.835 173 L CB 0.268 42.538 42.059 0.352 0.000 1.215 173 L HN 0.566 nan 8.230 nan 0.000 0.425 174 H N 3.121 122.222 119.070 0.052 0.000 2.469 174 H HA 0.752 5.308 4.556 0.000 0.000 0.342 174 H C -0.788 174.572 175.328 0.053 0.000 1.115 174 H CA -1.359 54.714 56.048 0.042 0.000 1.204 174 H CB 1.905 31.673 29.762 0.009 0.000 1.492 174 H HN 0.449 nan 8.280 nan 0.000 0.499 175 V N 3.001 123.003 119.914 0.147 0.000 2.680 175 V HA 0.639 4.760 4.120 0.000 0.000 0.309 175 V C -1.223 174.920 176.094 0.081 0.000 1.052 175 V CA -0.627 61.724 62.300 0.085 0.000 0.908 175 V CB 1.753 33.648 31.823 0.120 0.000 1.001 175 V HN 0.683 nan 8.190 nan 0.000 0.431 176 V N 6.545 126.478 119.914 0.032 0.000 2.588 176 V HA 0.592 4.712 4.120 0.000 0.000 0.304 176 V C -0.701 175.380 176.094 -0.021 0.000 1.042 176 V CA -0.556 61.755 62.300 0.018 0.000 0.877 176 V CB 1.512 33.320 31.823 -0.025 0.000 0.996 176 V HN 0.950 nan 8.190 nan 0.000 0.425 177 L N 6.244 127.467 121.223 -0.000 0.000 2.349 177 L HA 0.845 5.185 4.340 0.000 0.000 0.278 177 L C -0.901 175.864 176.870 -0.175 0.000 0.996 177 L CA -0.074 54.683 54.840 -0.138 0.000 0.825 177 L CB 1.818 43.813 42.059 -0.106 0.000 1.243 177 L HN 0.448 nan 8.230 nan 0.000 0.412 178 V N 5.570 125.273 119.914 -0.351 0.000 2.588 178 V HA 0.453 4.574 4.120 0.000 0.000 0.304 178 V C -0.905 174.964 176.094 -0.375 0.000 1.042 178 V CA -0.308 61.842 62.300 -0.251 0.000 0.877 178 V CB 1.688 33.416 31.823 -0.157 0.000 0.996 178 V HN 0.531 nan 8.190 nan 0.000 0.425 179 F N 6.802 126.741 119.950 -0.019 0.000 2.291 179 F HA 0.400 4.927 4.527 0.000 0.000 0.368 179 F C -0.996 174.785 175.800 -0.032 0.000 1.085 179 F CA -2.328 55.650 58.000 -0.037 0.000 1.165 179 F CB 1.368 40.395 39.000 0.046 0.000 1.429 179 F HN 0.375 nan 8.300 nan 0.000 0.503 180 P HA -0.225 nan 4.420 nan 0.000 0.216 180 P C 1.466 178.798 177.300 0.054 0.000 1.154 180 P CA 1.511 64.634 63.100 0.039 0.000 0.865 180 P CB 0.345 32.043 31.700 -0.003 0.000 0.789 181 S N -0.425 115.317 115.700 0.071 0.000 2.402 181 S HA -0.015 4.455 4.470 0.000 0.000 0.229 181 S C 1.940 176.568 174.600 0.047 0.000 1.021 181 S CA 0.934 59.162 58.200 0.047 0.000 0.974 181 S CB -0.608 62.614 63.200 0.037 0.000 0.800 181 S HN 0.183 nan 8.310 nan 0.000 0.484 182 L N -0.252 121.019 121.223 0.079 0.000 2.513 182 L HA 0.284 4.624 4.340 0.000 0.000 0.222 182 L C 1.715 178.627 176.870 0.069 0.000 1.096 182 L CA 0.435 55.315 54.840 0.067 0.000 0.857 182 L CB -0.480 41.623 42.059 0.073 0.000 1.026 182 L HN 0.446 nan 8.230 nan 0.000 0.469 183 G N 1.444 110.291 108.800 0.078 0.000 2.153 183 G HA2 -0.286 3.675 3.960 0.000 0.000 0.252 183 G HA3 -0.286 3.675 3.960 0.000 0.000 0.252 183 G C 0.388 175.309 174.900 0.034 0.000 0.994 183 G CA 0.515 45.641 45.100 0.044 0.000 0.698 183 G HN 0.414 nan 8.290 nan 0.000 0.521 184 T N -1.051 113.555 114.554 0.087 0.000 2.909 184 T HA 0.727 5.077 4.350 0.000 0.000 0.289 184 T C 0.153 174.809 174.700 -0.073 0.000 1.005 184 T CA -0.609 61.495 62.100 0.008 0.000 1.084 184 T CB 2.338 71.287 68.868 0.135 0.000 0.975 184 T HN 0.573 nan 8.240 nan 0.000 0.509 185 I N 2.118 122.508 120.570 -0.300 0.000 2.499 185 I HA 0.388 4.558 4.170 0.000 0.000 0.288 185 I C -1.317 174.537 176.117 -0.438 0.000 1.048 185 I CA -1.130 60.025 61.300 -0.241 0.000 1.062 185 I CB 1.672 39.596 38.000 -0.128 0.000 1.238 185 I HN 0.648 nan 8.210 nan 0.000 0.426 186 Y N 3.205 123.537 120.300 0.053 0.000 2.409 186 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 186 Y C 0.335 176.272 175.900 0.061 0.000 0.973 186 Y CA -0.741 57.414 58.100 0.091 0.000 1.064 186 Y CB 2.330 40.875 38.460 0.143 0.000 1.207 186 Y HN 0.412 nan 8.280 nan 0.000 0.452 187 T N 4.703 119.378 114.554 0.201 0.000 2.893 187 T HA 0.780 5.130 4.350 0.000 0.000 0.293 187 T C -1.558 173.231 174.700 0.148 0.000 1.027 187 T CA -0.547 61.639 62.100 0.143 0.000 0.988 187 T CB 0.879 69.802 68.868 0.091 0.000 1.043 187 T HN 0.681 nan 8.240 nan 0.000 0.461 188 I N 2.653 123.304 120.570 0.135 0.000 2.841 188 I HA 0.756 4.927 4.170 0.000 0.000 0.298 188 I C -1.739 174.452 176.117 0.124 0.000 1.304 188 I CA -0.605 60.768 61.300 0.122 0.000 1.019 188 I CB 1.830 39.905 38.000 0.125 0.000 1.282 188 I HN 0.922 nan 8.210 nan 0.000 0.432 189 A N 4.455 127.336 122.820 0.101 0.000 2.594 189 A HA 0.814 5.134 4.320 0.000 0.000 0.295 189 A C -1.931 175.698 177.584 0.076 0.000 1.071 189 A CA -0.371 51.728 52.037 0.103 0.000 0.685 189 A CB 1.991 21.029 19.000 0.063 0.000 1.285 189 A HN 0.684 nan 8.150 nan 0.000 0.405 190 D N -0.322 120.130 120.400 0.087 0.000 2.639 190 D HA 0.508 5.148 4.640 0.000 0.000 0.271 190 D C -1.384 174.967 176.300 0.084 0.000 1.254 190 D CA -0.289 53.753 54.000 0.071 0.000 0.810 190 D CB 1.334 42.179 40.800 0.075 0.000 1.351 190 D HN 0.461 nan 8.370 nan 0.000 0.427 191 I N 1.236 121.845 120.570 0.066 0.000 2.331 191 I HA 0.457 4.627 4.170 0.000 0.000 0.292 191 I C -0.461 175.717 176.117 0.101 0.000 0.998 191 I CA -0.634 60.713 61.300 0.078 0.000 1.267 191 I CB 1.448 39.470 38.000 0.037 0.000 1.386 191 I HN 0.045 nan 8.210 nan 0.000 0.476 192 V N 5.024 125.039 119.914 0.169 0.000 2.686 192 V HA 0.260 4.380 4.120 0.000 0.000 0.306 192 V C -0.752 175.443 176.094 0.168 0.000 1.065 192 V CA -0.685 61.697 62.300 0.137 0.000 0.894 192 V CB 2.231 34.126 31.823 0.120 0.000 1.004 192 V HN 0.609 nan 8.190 nan 0.000 0.424 193 D N 3.921 124.364 120.400 0.073 0.000 2.467 193 D HA 0.372 5.012 4.640 0.000 0.000 0.220 193 D C 1.047 177.331 176.300 -0.025 0.000 1.103 193 D CA -0.198 53.832 54.000 0.049 0.000 0.886 193 D CB 1.347 42.142 40.800 -0.009 0.000 1.025 193 D HN 0.450 nan 8.370 nan 0.000 0.514 194 L N 3.081 124.287 121.223 -0.028 0.000 2.012 194 L HA -0.178 4.162 4.340 0.000 0.000 0.210 194 L C 2.474 179.230 176.870 -0.191 0.000 1.073 194 L CA 1.041 55.836 54.840 -0.076 0.000 0.748 194 L CB -0.317 41.715 42.059 -0.045 0.000 0.891 194 L HN 0.368 nan 8.230 nan 0.000 0.431 195 K N -0.041 120.127 120.400 -0.387 0.000 2.160 195 K HA -0.273 4.047 4.320 0.000 0.000 0.206 195 K C 2.123 178.332 176.600 -0.652 0.000 1.047 195 K CA 1.581 57.284 56.287 -0.973 0.000 0.930 195 K CB 0.072 32.067 32.500 -0.842 0.000 0.720 195 K HN 0.142 nan 8.250 nan 0.000 0.450 196 Q N -0.492 119.122 119.800 -0.311 0.000 2.424 196 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 196 Q C 1.506 177.453 176.000 -0.089 0.000 0.933 196 Q CA 0.701 56.399 55.803 -0.175 0.000 0.929 196 Q CB 0.812 29.482 28.738 -0.113 0.000 1.037 196 Q HN 0.354 nan 8.270 nan 0.000 0.511 197 V N -4.285 115.591 119.914 -0.064 0.000 3.484 197 V HA 0.399 4.519 4.120 0.000 0.000 0.252 197 V C 0.460 176.590 176.094 0.059 0.000 1.282 197 V CA -0.079 62.216 62.300 -0.009 0.000 1.104 197 V CB 0.218 32.026 31.823 -0.026 0.000 0.868 197 V HN -0.006 nan 8.190 nan 0.000 0.457 198 L N 1.951 123.237 121.223 0.104 0.000 2.319 198 L HA 0.643 4.983 4.340 0.000 0.000 0.267 198 L C -2.435 174.682 176.870 0.412 0.000 1.011 198 L CA -2.115 52.853 54.840 0.213 0.000 0.818 198 L CB 2.374 44.558 42.059 0.208 0.000 1.316 198 L HN 0.003 nan 8.230 nan 0.000 0.432 199 P HA 0.123 nan 4.420 nan 0.000 0.274 199 P C -0.172 177.258 177.300 0.217 0.000 1.256 199 P CA -0.337 62.939 63.100 0.293 0.000 0.795 199 P CB 0.895 32.669 31.700 0.125 0.000 1.038 200 E N -0.505 119.542 120.200 -0.255 0.000 2.118 200 E HA -0.061 4.289 4.350 0.000 0.000 0.195 200 E C 0.231 176.710 176.600 -0.203 0.000 0.992 200 E CA 1.164 57.173 56.400 -0.652 0.000 0.804 200 E CB -0.058 29.179 29.700 -0.771 0.000 0.741 200 E HN 0.346 nan 8.360 nan 0.000 0.458 201 S N 0.102 115.746 115.700 -0.093 0.000 2.482 201 S HA 0.451 4.921 4.470 0.000 0.000 0.303 201 S C -0.352 174.252 174.600 0.007 0.000 1.091 201 S CA -0.841 57.342 58.200 -0.030 0.000 1.057 201 S CB 1.978 65.152 63.200 -0.043 0.000 1.031 201 S HN 0.147 nan 8.310 nan 0.000 0.485 202 V N 1.096 121.018 119.914 0.014 0.000 3.156 202 V HA 0.688 4.808 4.120 0.000 0.000 0.310 202 V C -0.996 175.072 176.094 -0.044 0.000 1.234 202 V CA -1.158 61.142 62.300 0.000 0.000 1.065 202 V CB 1.740 33.577 31.823 0.023 0.000 1.088 202 V HN 0.794 nan 8.190 nan 0.000 0.451 203 N N -0.572 118.078 118.700 -0.084 0.000 2.319 203 N HA 0.788 5.528 4.740 0.000 0.000 0.305 203 N C -1.184 174.146 175.510 -0.300 0.000 1.103 203 N CA -0.685 52.282 53.050 -0.138 0.000 0.815 203 N CB 2.437 40.852 38.487 -0.119 0.000 1.288 203 N HN 0.938 nan 8.380 nan 0.000 0.493 204 V N -1.166 118.546 119.914 -0.337 0.000 2.680 204 V HA 1.050 5.170 4.120 0.000 0.000 0.309 204 V C 0.198 175.966 176.094 -0.544 0.000 1.052 204 V CA -0.336 61.624 62.300 -0.565 0.000 0.908 204 V CB 1.025 32.579 31.823 -0.449 0.000 1.001 204 V HN 0.823 nan 8.190 nan 0.000 0.431 205 G N 2.369 110.461 108.800 -1.180 0.000 2.427 205 G HA2 0.617 4.578 3.960 0.000 0.000 0.306 205 G HA3 0.617 4.578 3.960 0.000 0.000 0.306 205 G C -1.963 172.109 174.900 -1.380 0.000 1.280 205 G CA -0.703 43.766 45.100 -1.052 0.000 0.837 205 G HN 0.739 nan 8.290 nan 0.000 0.482 206 F N -0.111 119.535 119.950 -0.506 0.000 2.598 206 F HA 0.875 5.402 4.527 0.000 0.000 0.327 206 F C 0.569 176.368 175.800 -0.002 0.000 1.057 206 F CA -0.811 57.020 58.000 -0.282 0.000 0.957 206 F CB 2.595 41.357 39.000 -0.397 0.000 1.278 206 F HN 0.546 nan 8.300 nan 0.000 0.484 207 S N 0.506 116.331 115.700 0.208 0.000 2.537 207 S HA 0.902 5.372 4.470 0.000 0.000 0.270 207 S C -1.518 173.084 174.600 0.002 0.000 1.142 207 S CA -0.253 58.005 58.200 0.096 0.000 0.870 207 S CB 1.412 64.623 63.200 0.019 0.000 1.112 207 S HN 1.135 nan 8.310 nan 0.000 0.466 208 A N 1.759 124.554 122.820 -0.041 0.000 2.602 208 A HA 1.023 5.343 4.320 0.000 0.000 0.290 208 A C -1.101 176.416 177.584 -0.112 0.000 1.114 208 A CA -0.210 51.719 52.037 -0.179 0.000 0.683 208 A CB 1.198 19.968 19.000 -0.382 0.000 1.281 208 A HN 1.887 nan 8.150 nan 0.000 0.416 209 A N -0.012 122.713 122.820 -0.158 0.000 2.589 209 A HA 0.843 5.163 4.320 0.000 0.000 0.296 209 A C -0.209 177.428 177.584 0.088 0.000 1.062 209 A CA 0.212 52.246 52.037 -0.006 0.000 0.686 209 A CB 0.858 19.870 19.000 0.020 0.000 1.282 209 A HN 2.084 nan 8.150 nan 0.000 0.404 210 T N -0.588 114.045 114.554 0.131 0.000 2.923 210 T HA 0.708 5.058 4.350 0.000 0.000 0.281 210 T C 0.870 175.608 174.700 0.064 0.000 0.995 210 T CA -0.069 62.140 62.100 0.182 0.000 0.985 210 T CB 0.947 69.944 68.868 0.215 0.000 1.114 210 T HN 1.930 nan 8.240 nan 0.000 0.548 211 G N 0.350 109.197 108.800 0.079 0.000 2.187 211 G HA2 0.192 4.153 3.960 0.000 0.000 0.239 211 G HA3 0.192 4.153 3.960 0.000 0.000 0.239 211 G C -0.289 174.562 174.900 -0.083 0.000 1.200 211 G CA -0.114 44.985 45.100 -0.001 0.000 0.888 211 G HN 0.932 nan 8.290 nan 0.000 0.482 212 D N 2.238 122.538 120.400 -0.166 0.000 2.302 212 D HA 0.308 4.948 4.640 0.000 0.000 0.248 212 D C -1.010 175.121 176.300 -0.283 0.000 1.094 212 D CA -1.598 52.266 54.000 -0.227 0.000 0.897 212 D CB 1.451 42.150 40.800 -0.170 0.000 1.200 212 D HN 0.065 nan 8.370 nan 0.000 0.429 213 P HA -0.181 nan 4.420 nan 0.000 0.216 213 P C 1.190 178.401 177.300 -0.149 0.000 1.150 213 P CA 1.253 63.983 63.100 -0.617 0.000 0.843 213 P CB -0.004 31.320 31.700 -0.626 0.000 0.787 214 S N -1.024 114.610 115.700 -0.110 0.000 2.440 214 S HA -0.115 4.355 4.470 0.000 0.000 0.238 214 S C 2.176 176.788 174.600 0.020 0.000 1.010 214 S CA 1.406 59.589 58.200 -0.027 0.000 0.972 214 S CB -1.836 61.348 63.200 -0.028 0.000 0.774 214 S HN 0.238 nan 8.310 nan 0.000 0.501 215 G N 1.085 109.899 108.800 0.024 0.000 2.650 215 G HA2 0.057 4.017 3.960 0.000 0.000 0.214 215 G HA3 0.057 4.017 3.960 0.000 0.000 0.214 215 G C 0.396 175.383 174.900 0.145 0.000 1.136 215 G CA -0.070 45.074 45.100 0.073 0.000 0.789 215 G HN 0.588 nan 8.290 nan 0.000 0.536 216 K N -0.326 120.202 120.400 0.214 0.000 3.257 216 K HA -0.148 4.172 4.320 0.000 0.000 0.270 216 K C -0.737 175.975 176.600 0.186 0.000 0.984 216 K CA 0.656 57.099 56.287 0.258 0.000 0.739 216 K CB -0.989 31.593 32.500 0.136 0.000 1.351 216 K HN 0.357 nan 8.250 nan 0.000 0.463 217 Q N 0.162 120.115 119.800 0.255 0.000 2.709 217 Q HA 0.158 4.498 4.340 0.000 0.000 0.232 217 Q C 0.299 176.264 176.000 -0.057 0.000 0.856 217 Q CA -0.310 55.503 55.803 0.017 0.000 0.788 217 Q CB 1.282 30.026 28.738 0.009 0.000 1.386 217 Q HN 0.219 nan 8.270 nan 0.000 0.453 218 R N 0.454 120.636 120.500 -0.530 0.000 2.189 218 R HA -0.049 4.292 4.340 0.000 0.000 0.223 218 R C 0.854 176.930 176.300 -0.373 0.000 1.092 218 R CA 0.833 56.435 56.100 -0.830 0.000 0.989 218 R CB 0.296 29.895 30.300 -1.168 0.000 0.876 218 R HN 0.319 nan 8.270 nan 0.000 0.457 219 N N 0.832 119.331 118.700 -0.334 0.000 2.550 219 N HA -0.018 4.722 4.740 0.000 0.000 0.186 219 N C -0.013 175.500 175.510 0.006 0.000 1.110 219 N CA 0.456 53.346 53.050 -0.266 0.000 0.912 219 N CB 0.254 38.548 38.487 -0.320 0.000 0.968 219 N HN 0.130 nan 8.380 nan 0.000 0.448 220 A N 0.281 123.097 122.820 -0.005 0.000 3.026 220 A HA 0.369 4.689 4.320 0.000 0.000 0.272 220 A C 0.473 178.161 177.584 0.173 0.000 1.782 220 A CA 0.096 52.167 52.037 0.057 0.000 1.451 220 A CB -0.447 18.585 19.000 0.053 0.000 1.081 220 A HN 0.085 nan 8.150 nan 0.000 0.611 221 T N 0.176 114.856 114.554 0.210 0.000 2.739 221 T HA 0.639 4.989 4.350 0.000 0.000 0.303 221 T C -1.444 173.335 174.700 0.130 0.000 1.389 221 T CA 0.056 62.283 62.100 0.212 0.000 1.001 221 T CB 1.291 70.317 68.868 0.263 0.000 1.436 221 T HN 0.886 nan 8.240 nan 0.000 0.500 222 E N -0.638 119.582 120.200 0.034 0.000 2.421 222 E HA 0.474 4.824 4.350 0.000 0.000 0.276 222 E C -1.388 175.050 176.600 -0.269 0.000 1.154 222 E CA -1.142 55.183 56.400 -0.124 0.000 0.883 222 E CB 0.394 30.014 29.700 -0.133 0.000 1.429 222 E HN 0.714 nan 8.360 nan 0.000 0.436 223 T N -1.636 112.733 114.554 -0.307 0.000 2.934 223 T HA 0.575 4.925 4.350 0.000 0.000 0.283 223 T C -0.537 173.868 174.700 -0.492 0.000 1.005 223 T CA -0.620 61.316 62.100 -0.272 0.000 1.041 223 T CB 0.795 69.599 68.868 -0.107 0.000 1.042 223 T HN 0.578 nan 8.240 nan 0.000 0.505 224 H N 0.143 119.233 119.070 0.033 0.000 2.488 224 H HA 0.344 4.900 4.556 0.000 0.000 0.237 224 H C -1.080 174.237 175.328 -0.018 0.000 1.395 224 H CA -0.828 55.225 56.048 0.009 0.000 1.491 224 H CB 0.309 30.068 29.762 -0.004 0.000 1.567 224 H HN 0.565 nan 8.280 nan 0.000 0.508 225 D N 2.360 122.813 120.400 0.087 0.000 2.177 225 D HA 0.218 4.858 4.640 0.000 0.000 0.247 225 D C 0.241 176.575 176.300 0.058 0.000 1.063 225 D CA -0.412 53.618 54.000 0.050 0.000 0.867 225 D CB 2.214 43.049 40.800 0.058 0.000 1.168 225 D HN 0.314 nan 8.370 nan 0.000 0.445 226 I N 2.755 123.303 120.570 -0.036 0.000 2.339 226 I HA 0.048 4.218 4.170 0.000 0.000 0.290 226 I C 0.969 177.204 176.117 0.198 0.000 0.994 226 I CA -0.488 60.786 61.300 -0.044 0.000 1.191 226 I CB 1.631 39.349 38.000 -0.471 0.000 1.343 226 I HN 0.185 nan 8.210 nan 0.000 0.458 227 L N 4.408 125.761 121.223 0.217 0.000 2.249 227 L HA 0.097 4.437 4.340 0.000 0.000 0.207 227 L C 0.965 177.945 176.870 0.184 0.000 1.090 227 L CA 0.832 55.792 54.840 0.201 0.000 0.802 227 L CB -0.600 41.527 42.059 0.113 0.000 0.947 227 L HN 0.823 nan 8.230 nan 0.000 0.453 228 S N -3.335 112.521 115.700 0.260 0.000 2.595 228 S HA 0.522 4.993 4.470 0.000 0.000 0.270 228 S C -2.020 172.907 174.600 0.545 0.000 1.145 228 S CA -0.871 57.447 58.200 0.196 0.000 0.825 228 S CB 1.689 64.963 63.200 0.123 0.000 1.107 228 S HN 0.089 nan 8.310 nan 0.000 0.461 229 W N 1.763 123.282 121.300 0.365 0.000 3.707 229 W HA 0.688 5.348 4.660 0.000 0.000 0.294 229 W C -1.712 175.108 176.519 0.501 0.000 1.248 229 W CA -0.023 57.664 57.345 0.570 0.000 1.217 229 W CB 1.372 31.332 29.460 0.833 0.000 1.306 229 W HN 1.410 nan 8.180 nan 0.000 0.532 230 S N 4.709 120.650 115.700 0.401 0.000 2.541 230 S HA 0.855 5.325 4.470 0.000 0.000 0.280 230 S C -1.645 172.822 174.600 -0.222 0.000 1.112 230 S CA -0.614 57.532 58.200 -0.090 0.000 0.925 230 S CB 2.402 65.582 63.200 -0.033 0.000 1.067 230 S HN 0.716 nan 8.310 nan 0.000 0.479 231 F N 1.325 120.704 119.950 -0.951 0.000 2.588 231 F HA 0.814 5.341 4.527 0.000 0.000 0.314 231 F C -0.705 174.659 175.800 -0.728 0.000 1.069 231 F CA -0.157 57.350 58.000 -0.822 0.000 0.931 231 F CB 2.213 40.451 39.000 -1.270 0.000 1.260 231 F HN 0.879 nan 8.300 nan 0.000 0.465 232 S N 3.367 118.255 115.700 -1.353 0.000 2.562 232 S HA 0.850 5.320 4.470 0.000 0.000 0.274 232 S C -1.836 172.257 174.600 -0.844 0.000 1.160 232 S CA -0.011 57.692 58.200 -0.828 0.000 0.933 232 S CB 0.944 63.884 63.200 -0.434 0.000 1.100 232 S HN 1.394 nan 8.310 nan 0.000 0.468 233 A N 2.830 125.397 122.820 -0.423 0.000 2.449 233 A HA 0.860 5.180 4.320 0.000 0.000 0.302 233 A C -0.778 176.817 177.584 0.019 0.000 1.048 233 A CA -0.667 51.316 52.037 -0.091 0.000 0.708 233 A CB 2.023 21.105 19.000 0.137 0.000 1.274 233 A HN 0.786 nan 8.150 nan 0.000 0.410 234 S N 1.651 117.394 115.700 0.072 0.000 2.745 234 S HA 0.428 4.898 4.470 0.000 0.000 0.283 234 S C -0.952 173.709 174.600 0.101 0.000 1.170 234 S CA -0.281 57.958 58.200 0.064 0.000 1.119 234 S CB 0.678 63.894 63.200 0.028 0.000 1.035 234 S HN 0.630 nan 8.310 nan 0.000 0.483 235 L N 6.214 127.502 121.223 0.107 0.000 2.257 235 L HA 0.422 4.762 4.340 0.000 0.000 0.290 235 L C -1.431 175.490 176.870 0.085 0.000 1.044 235 L CA -2.264 52.648 54.840 0.119 0.000 0.810 235 L CB 1.845 43.981 42.059 0.129 0.000 1.193 235 L HN 0.389 nan 8.230 nan 0.000 0.425 236 P HA 0.014 nan 4.420 nan 0.000 0.233 236 P C 0.583 177.917 177.300 0.057 0.000 1.167 236 P CA 0.300 63.435 63.100 0.058 0.000 0.770 236 P CB 0.398 32.130 31.700 0.052 0.000 0.837 237 G N 0.000 108.842 108.800 0.070 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 45.137 45.100 0.061 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925