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 1wbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1 K CB 0.000 32.529 32.500 0.048 0.000 1.064 2 T N 1.690 116.272 114.554 0.047 0.000 2.848 2 T HA 0.739 5.089 4.350 0.000 0.000 0.285 2 T C -0.803 173.932 174.700 0.058 0.000 0.995 2 T CA -0.517 61.609 62.100 0.043 0.000 0.970 2 T CB 0.738 69.617 68.868 0.018 0.000 0.976 2 T HN 0.750 nan 8.240 nan 0.000 0.441 3 I N 3.054 123.670 120.570 0.078 0.000 2.545 3 I HA 0.755 4.925 4.170 0.000 0.000 0.292 3 I C -0.852 175.314 176.117 0.081 0.000 1.040 3 I CA -0.253 61.121 61.300 0.124 0.000 1.068 3 I CB 1.391 39.522 38.000 0.218 0.000 1.251 3 I HN 0.805 nan 8.210 nan 0.000 0.424 4 S N 6.165 121.904 115.700 0.065 0.000 2.547 4 S HA 0.774 5.244 4.470 0.000 0.000 0.270 4 S C -1.074 173.497 174.600 -0.048 0.000 1.150 4 S CA -0.693 57.449 58.200 -0.097 0.000 0.850 4 S CB 1.684 64.790 63.200 -0.157 0.000 1.118 4 S HN 0.710 nan 8.310 nan 0.000 0.461 5 F N -0.585 119.203 119.950 -0.271 0.000 2.711 5 F HA 0.883 5.410 4.527 0.000 0.000 0.313 5 F C -1.077 174.459 175.800 -0.440 0.000 1.141 5 F CA -0.933 56.815 58.000 -0.420 0.000 0.941 5 F CB 1.276 39.868 39.000 -0.680 0.000 1.349 5 F HN 0.799 nan 8.300 nan 0.000 0.464 6 N N 0.117 118.619 118.700 -0.330 0.000 2.369 6 N HA 0.591 5.331 4.740 0.000 0.000 0.287 6 N C -2.412 172.874 175.510 -0.372 0.000 1.067 6 N CA -0.427 52.450 53.050 -0.289 0.000 0.888 6 N CB 1.534 39.920 38.487 -0.168 0.000 1.616 6 N HN 0.608 nan 8.380 nan 0.000 0.482 7 F N 2.301 122.267 119.950 0.026 0.000 2.382 7 F HA 0.430 4.957 4.527 0.000 0.000 0.361 7 F C 1.223 176.909 175.800 -0.190 0.000 1.109 7 F CA -0.742 57.189 58.000 -0.116 0.000 1.031 7 F CB 1.306 40.168 39.000 -0.231 0.000 1.234 7 F HN 0.593 nan 8.300 nan 0.000 0.445 8 N N 1.498 120.203 118.700 0.008 0.000 2.409 8 N HA -0.045 4.695 4.740 0.000 0.000 0.179 8 N C -0.100 175.352 175.510 -0.098 0.000 1.032 8 N CA 0.375 53.413 53.050 -0.019 0.000 0.898 8 N CB 0.256 38.749 38.487 0.010 0.000 0.971 8 N HN 0.557 nan 8.380 nan 0.000 0.441 9 Q N -0.350 119.307 119.800 -0.238 0.000 2.736 9 Q HA 0.092 4.432 4.340 0.000 0.000 0.273 9 Q C -1.872 173.799 176.000 -0.547 0.000 0.948 9 Q CA -0.582 55.013 55.803 -0.346 0.000 0.854 9 Q CB 0.142 28.774 28.738 -0.175 0.000 1.569 9 Q HN -0.083 nan 8.270 nan 0.000 0.405 10 F N 1.569 121.430 119.950 -0.147 0.000 2.385 10 F HA 0.529 5.056 4.527 0.000 0.000 0.336 10 F C 0.852 176.455 175.800 -0.329 0.000 1.100 10 F CA -0.266 57.615 58.000 -0.198 0.000 1.116 10 F CB 0.924 39.837 39.000 -0.145 0.000 1.166 10 F HN 0.354 nan 8.300 nan 0.000 0.511 11 H N 0.657 119.866 119.070 0.232 0.000 2.567 11 H HA 0.230 4.786 4.556 0.000 0.000 0.345 11 H C -0.630 174.776 175.328 0.129 0.000 1.169 11 H CA -0.887 55.253 56.048 0.154 0.000 1.227 11 H CB 1.533 31.374 29.762 0.132 0.000 1.607 11 H HN 0.537 nan 8.280 nan 0.000 0.534 12 Q N 1.176 121.102 119.800 0.209 0.000 2.330 12 Q HA -0.046 4.294 4.340 0.000 0.000 0.279 12 Q C -0.171 175.904 176.000 0.124 0.000 1.024 12 Q CA 0.331 56.211 55.803 0.129 0.000 0.900 12 Q CB 0.024 28.821 28.738 0.099 0.000 1.221 12 Q HN 0.812 nan 8.270 nan 0.000 0.396 13 N N 0.651 119.403 118.700 0.087 0.000 2.688 13 N HA -0.287 4.453 4.740 0.000 0.000 0.258 13 N C -1.392 174.178 175.510 0.101 0.000 1.016 13 N CA 0.779 53.873 53.050 0.073 0.000 0.747 13 N CB -0.903 37.617 38.487 0.054 0.000 0.895 13 N HN 0.576 nan 8.380 nan 0.000 0.543 14 E N -0.040 120.236 120.200 0.126 0.000 2.265 14 E HA 0.328 4.678 4.350 0.000 0.000 0.272 14 E C 1.453 178.132 176.600 0.131 0.000 1.067 14 E CA 0.755 57.261 56.400 0.176 0.000 0.900 14 E CB 0.511 30.331 29.700 0.200 0.000 1.017 14 E HN 0.452 nan 8.360 nan 0.000 0.431 15 E N 4.492 124.766 120.200 0.124 0.000 2.265 15 E HA -0.195 4.155 4.350 0.000 0.000 0.196 15 E C 1.303 177.942 176.600 0.064 0.000 0.996 15 E CA 1.277 57.721 56.400 0.073 0.000 0.832 15 E CB -0.528 29.206 29.700 0.056 0.000 0.756 15 E HN 0.642 nan 8.360 nan 0.000 0.491 16 Q N -1.189 118.704 119.800 0.154 0.000 2.435 16 Q HA 0.243 4.583 4.340 0.000 0.000 0.207 16 Q C 0.351 176.435 176.000 0.140 0.000 0.956 16 Q CA 0.237 56.141 55.803 0.168 0.000 0.917 16 Q CB 0.243 29.253 28.738 0.453 0.000 0.997 16 Q HN 0.475 nan 8.270 nan 0.000 0.497 17 L N 0.283 121.579 121.223 0.122 0.000 2.319 17 L HA 0.406 4.746 4.340 0.000 0.000 0.267 17 L C -0.073 176.808 176.870 0.017 0.000 1.011 17 L CA -0.692 54.200 54.840 0.086 0.000 0.818 17 L CB 1.634 43.729 42.059 0.060 0.000 1.316 17 L HN -0.328 nan 8.230 nan 0.000 0.432 18 K N 2.988 123.394 120.400 0.010 0.000 2.572 18 K HA 0.415 4.735 4.320 0.000 0.000 0.244 18 K C -1.407 175.191 176.600 -0.003 0.000 0.965 18 K CA -0.808 55.472 56.287 -0.012 0.000 0.943 18 K CB 1.676 34.156 32.500 -0.033 0.000 1.154 18 K HN 0.222 nan 8.250 nan 0.000 0.447 19 L N 2.411 123.627 121.223 -0.012 0.000 2.350 19 L HA 0.380 4.720 4.340 0.000 0.000 0.275 19 L C 0.407 177.270 176.870 -0.012 0.000 1.099 19 L CA -0.007 54.822 54.840 -0.018 0.000 0.808 19 L CB 0.695 42.737 42.059 -0.029 0.000 1.149 19 L HN 0.475 nan 8.230 nan 0.000 0.442 20 Q N 2.564 122.358 119.800 -0.010 0.000 2.389 20 Q HA 0.579 4.919 4.340 0.000 0.000 0.277 20 Q C -0.346 175.646 176.000 -0.013 0.000 1.082 20 Q CA -0.912 54.885 55.803 -0.010 0.000 0.810 20 Q CB 2.970 31.706 28.738 -0.003 0.000 1.374 20 Q HN 0.425 nan 8.270 nan 0.000 0.422 21 R N 0.573 121.064 120.500 -0.015 0.000 3.910 21 R HA -0.217 4.123 4.340 0.000 0.000 0.415 21 R C 0.368 176.661 176.300 -0.013 0.000 0.241 21 R CA 1.702 57.792 56.100 -0.016 0.000 1.327 21 R CB -1.483 28.804 30.300 -0.021 0.000 1.012 21 R HN 0.858 nan 8.270 nan 0.000 0.557 22 D N 1.483 121.877 120.400 -0.011 0.000 2.312 22 D HA 0.121 4.761 4.640 0.000 0.000 0.211 22 D C 0.610 176.906 176.300 -0.006 0.000 0.964 22 D CA 1.100 55.098 54.000 -0.003 0.000 0.877 22 D CB -0.326 40.478 40.800 0.007 0.000 0.924 22 D HN 0.565 nan 8.370 nan 0.000 0.515 23 A N 1.370 124.180 122.820 -0.016 0.000 2.565 23 A HA 0.273 4.593 4.320 0.000 0.000 0.237 23 A C 0.741 178.303 177.584 -0.037 0.000 1.053 23 A CA 0.228 52.245 52.037 -0.033 0.000 0.755 23 A CB -0.029 18.944 19.000 -0.045 0.000 0.980 23 A HN 0.317 nan 8.150 nan 0.000 0.506 24 R N 0.922 121.394 120.500 -0.047 0.000 2.752 24 R HA 0.768 5.108 4.340 0.000 0.000 0.271 24 R C -1.747 174.518 176.300 -0.059 0.000 1.026 24 R CA -0.926 55.151 56.100 -0.039 0.000 0.901 24 R CB 1.114 31.406 30.300 -0.014 0.000 1.243 24 R HN 0.407 nan 8.270 nan 0.000 0.463 25 I N 2.526 123.075 120.570 -0.035 0.000 2.382 25 I HA 0.239 4.409 4.170 0.000 0.000 0.285 25 I C 0.201 176.327 176.117 0.016 0.000 1.007 25 I CA -0.810 60.476 61.300 -0.023 0.000 1.142 25 I CB 2.025 40.026 38.000 0.000 0.000 1.289 25 I HN 0.885 nan 8.210 nan 0.000 0.453 26 S N 3.431 119.143 115.700 0.019 0.000 2.608 26 S HA 0.097 4.567 4.470 0.000 0.000 0.261 26 S C 1.336 175.963 174.600 0.046 0.000 1.314 26 S CA -0.091 58.127 58.200 0.030 0.000 0.992 26 S CB 1.245 64.461 63.200 0.027 0.000 0.935 26 S HN 0.708 nan 8.310 nan 0.000 0.564 27 S N 0.927 116.654 115.700 0.045 0.000 2.419 27 S HA -0.116 4.354 4.470 0.000 0.000 0.233 27 S C 1.176 175.810 174.600 0.057 0.000 1.016 27 S CA 1.079 59.312 58.200 0.054 0.000 0.974 27 S CB -0.850 62.378 63.200 0.046 0.000 0.786 27 S HN 0.761 nan 8.310 nan 0.000 0.492 28 N N 1.825 120.553 118.700 0.048 0.000 2.501 28 N HA 0.258 4.998 4.740 0.000 0.000 0.195 28 N C 0.849 176.388 175.510 0.049 0.000 1.213 28 N CA 0.780 53.858 53.050 0.046 0.000 0.864 28 N CB -0.439 38.071 38.487 0.039 0.000 0.999 28 N HN 0.650 nan 8.380 nan 0.000 0.454 29 S N -1.555 114.177 115.700 0.053 0.000 3.482 29 S HA -0.166 4.304 4.470 0.000 0.000 0.294 29 S C 0.198 174.873 174.600 0.126 0.000 1.244 29 S CA 1.026 59.252 58.200 0.044 0.000 0.911 29 S CB -2.171 nan 63.200 nan 0.000 1.070 29 S HN 0.310 nan 8.310 nan 0.000 0.614 30 V N 0.343 120.328 119.914 0.119 0.000 2.667 30 V HA 0.901 5.021 4.120 0.000 0.000 0.308 30 V C -0.084 176.039 176.094 0.047 0.000 1.048 30 V CA -0.860 61.525 62.300 0.141 0.000 0.928 30 V CB 1.730 33.602 31.823 0.082 0.000 1.004 30 V HN 1.181 nan 8.190 nan 0.000 0.444 31 L N 5.296 126.480 121.223 -0.066 0.000 2.259 31 L HA 0.573 4.913 4.340 0.000 0.000 0.288 31 L C -0.038 176.723 176.870 -0.182 0.000 1.051 31 L CA 0.333 54.990 54.840 -0.305 0.000 0.824 31 L CB 0.653 42.204 42.059 -0.847 0.000 1.206 31 L HN 0.804 nan 8.230 nan 0.000 0.429 32 E N 5.604 125.738 120.200 -0.110 0.000 2.035 32 E HA 0.180 4.530 4.350 0.000 0.000 0.271 32 E C 0.732 177.302 176.600 -0.050 0.000 0.953 32 E CA -0.181 56.188 56.400 -0.052 0.000 0.777 32 E CB 1.111 30.800 29.700 -0.018 0.000 1.104 32 E HN 0.716 nan 8.360 nan 0.000 0.408 33 L N 1.675 122.873 121.223 -0.041 0.000 2.056 33 L HA -0.064 4.276 4.340 0.000 0.000 0.207 33 L C 1.394 178.275 176.870 0.018 0.000 1.078 33 L CA 0.998 55.820 54.840 -0.031 0.000 0.749 33 L CB -0.489 41.547 42.059 -0.038 0.000 0.901 33 L HN 0.463 nan 8.230 nan 0.000 0.433 34 T N -2.430 112.174 114.554 0.083 0.000 2.895 34 T HA 0.284 4.634 4.350 0.000 0.000 0.283 34 T C -0.235 174.511 174.700 0.078 0.000 1.014 34 T CA -0.918 61.248 62.100 0.110 0.000 1.037 34 T CB 2.226 71.243 68.868 0.250 0.000 1.006 34 T HN -0.042 nan 8.240 nan 0.000 0.468 35 K N 0.932 121.370 120.400 0.064 0.000 2.527 35 K HA 0.277 4.597 4.320 0.000 0.000 0.278 35 K C -0.933 175.699 176.600 0.054 0.000 0.981 35 K CA -0.199 56.120 56.287 0.053 0.000 1.009 35 K CB 0.256 32.791 32.500 0.059 0.000 0.895 35 K HN 0.547 nan 8.250 nan 0.000 0.493 36 V N 5.912 125.849 119.914 0.039 0.000 2.577 36 V HA 0.260 4.380 4.120 0.000 0.000 0.294 36 V C -1.216 174.897 176.094 0.032 0.000 1.052 36 V CA -0.730 61.587 62.300 0.029 0.000 0.891 36 V CB 1.660 33.487 31.823 0.006 0.000 1.017 36 V HN 0.526 nan 8.190 nan 0.000 0.436 37 V N 3.469 123.409 119.914 0.043 0.000 2.350 37 V HA 0.609 4.729 4.120 0.000 0.000 0.276 37 V C 0.310 176.426 176.094 0.037 0.000 1.028 37 V CA 0.124 62.448 62.300 0.041 0.000 0.860 37 V CB 0.429 32.282 31.823 0.050 0.000 0.990 37 V HN 1.078 nan 8.190 nan 0.000 0.453 38 N N 3.897 122.615 118.700 0.029 0.000 2.727 38 N HA -0.171 4.569 4.740 0.000 0.000 0.251 38 N C 1.053 176.578 175.510 0.024 0.000 1.040 38 N CA 0.449 53.514 53.050 0.026 0.000 0.712 38 N CB -1.228 37.276 38.487 0.029 0.000 0.912 38 N HN 1.856 nan 8.380 nan 0.000 0.545 39 G N -1.935 106.874 108.800 0.015 0.000 2.168 39 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 39 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 39 G C 0.030 174.924 174.900 -0.010 0.000 0.977 39 G CA 0.492 45.593 45.100 0.002 0.000 0.659 39 G HN 0.569 nan 8.290 nan 0.000 0.533 40 V N 1.502 121.421 119.914 0.009 0.000 2.444 40 V HA 0.534 4.654 4.120 0.000 0.000 0.294 40 V C -1.814 174.285 176.094 0.008 0.000 1.022 40 V CA -1.956 60.348 62.300 0.006 0.000 0.850 40 V CB 2.167 34.054 31.823 0.106 0.000 0.992 40 V HN 0.155 nan 8.190 nan 0.000 0.426 41 P HA 0.194 nan 4.420 nan 0.000 0.271 41 P C -0.213 177.138 177.300 0.085 0.000 1.216 41 P CA 0.242 63.333 63.100 -0.015 0.000 0.771 41 P CB 0.771 32.410 31.700 -0.102 0.000 0.864 42 T N 3.148 117.781 114.554 0.132 0.000 2.943 42 T HA 0.435 4.785 4.350 0.000 0.000 0.284 42 T C 0.206 175.092 174.700 0.311 0.000 1.015 42 T CA -0.362 61.872 62.100 0.224 0.000 1.042 42 T CB 0.636 69.632 68.868 0.213 0.000 1.055 42 T HN 0.483 nan 8.240 nan 0.000 0.500 43 W N 1.195 122.531 121.300 0.060 0.000 2.030 43 W HA 0.447 5.107 4.660 0.000 0.000 0.412 43 W C 0.238 176.774 176.519 0.027 0.000 1.715 43 W CA -1.602 55.769 57.345 0.044 0.000 1.895 43 W CB -1.287 28.193 29.460 0.034 0.000 1.381 43 W HN 0.720 nan 8.180 nan 0.000 0.717 44 N N 0.111 118.673 118.700 -0.230 0.000 2.725 44 N HA -0.237 4.503 4.740 0.000 0.000 0.251 44 N C -1.292 174.129 175.510 -0.150 0.000 1.031 44 N CA 1.253 54.057 53.050 -0.411 0.000 0.720 44 N CB -1.178 36.825 38.487 -0.807 0.000 0.930 44 N HN 0.738 nan 8.380 nan 0.000 0.543 45 S N -0.415 115.258 115.700 -0.045 0.000 2.548 45 S HA 0.841 5.311 4.470 0.000 0.000 0.286 45 S C -0.879 173.719 174.600 -0.004 0.000 1.098 45 S CA -0.022 58.177 58.200 -0.001 0.000 0.930 45 S CB 1.665 64.901 63.200 0.059 0.000 1.070 45 S HN 0.245 nan 8.310 nan 0.000 0.480 46 T N 2.218 116.764 114.554 -0.012 0.000 3.041 46 T HA 0.730 5.080 4.350 0.000 0.000 0.321 46 T C -0.455 174.234 174.700 -0.018 0.000 1.184 46 T CA -0.674 61.413 62.100 -0.021 0.000 1.050 46 T CB 1.584 70.429 68.868 -0.037 0.000 1.159 46 T HN 0.941 nan 8.240 nan 0.000 0.469 47 G N 1.655 110.442 108.800 -0.021 0.000 2.718 47 G HA2 0.759 4.720 3.960 0.000 0.000 0.295 47 G HA3 0.759 4.720 3.960 0.000 0.000 0.295 47 G C -1.715 173.173 174.900 -0.020 0.000 1.421 47 G CA -0.835 44.254 45.100 -0.019 0.000 0.902 47 G HN 0.628 nan 8.290 nan 0.000 0.501 48 R N -0.694 119.802 120.500 -0.005 0.000 2.771 48 R HA 0.806 5.146 4.340 0.000 0.000 0.274 48 R C -1.020 175.302 176.300 0.036 0.000 0.987 48 R CA -0.785 55.336 56.100 0.035 0.000 0.908 48 R CB 2.687 33.018 30.300 0.052 0.000 1.213 48 R HN 0.861 nan 8.270 nan 0.000 0.468 49 A N 2.830 125.694 122.820 0.074 0.000 2.402 49 A HA 0.590 4.910 4.320 0.000 0.000 0.291 49 A C -1.526 176.111 177.584 0.087 0.000 1.051 49 A CA -0.642 51.425 52.037 0.049 0.000 0.716 49 A CB 1.049 20.043 19.000 -0.009 0.000 1.223 49 A HN 0.317 nan 8.150 nan 0.000 0.425 50 L N 1.503 122.775 121.223 0.081 0.000 2.341 50 L HA 0.454 4.794 4.340 0.000 0.000 0.267 50 L C -0.344 176.620 176.870 0.158 0.000 1.009 50 L CA -0.697 54.185 54.840 0.071 0.000 0.819 50 L CB 1.157 43.200 42.059 -0.027 0.000 1.323 50 L HN 0.802 nan 8.230 nan 0.000 0.425 51 Y N 1.240 121.566 120.300 0.043 0.000 2.442 51 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 51 Y C 1.323 177.135 175.900 -0.147 0.000 1.129 51 Y CA 0.072 58.100 58.100 -0.120 0.000 1.365 51 Y CB 1.340 39.526 38.460 -0.457 0.000 1.233 51 Y HN 0.788 nan 8.280 nan 0.000 0.529 52 A N 5.833 128.286 122.820 -0.610 0.000 1.971 52 A HA -0.189 4.131 4.320 0.000 0.000 0.222 52 A C 0.918 178.172 177.584 -0.549 0.000 1.182 52 A CA 1.606 53.336 52.037 -0.512 0.000 0.649 52 A CB -0.501 18.259 19.000 -0.400 0.000 0.818 52 A HN 0.728 nan 8.150 nan 0.000 0.458 53 K N -0.025 119.837 120.400 -0.897 0.000 2.156 53 K HA 0.442 4.762 4.320 0.000 0.000 0.254 53 K C -2.866 173.587 176.600 -0.244 0.000 0.950 53 K CA -2.256 53.750 56.287 -0.469 0.000 0.849 53 K CB 1.405 33.680 32.500 -0.375 0.000 1.100 53 K HN 0.115 nan 8.250 nan 0.000 0.434 54 P HA 0.074 nan 4.420 nan 0.000 0.278 54 P C -0.643 176.667 177.300 0.017 0.000 1.238 54 P CA -0.514 62.551 63.100 -0.059 0.000 0.794 54 P CB 1.186 32.845 31.700 -0.068 0.000 0.955 55 V N 0.453 120.391 119.914 0.040 0.000 2.769 55 V HA 0.465 4.585 4.120 0.000 0.000 0.312 55 V C -0.373 175.767 176.094 0.076 0.000 1.058 55 V CA -0.967 61.395 62.300 0.104 0.000 0.952 55 V CB 1.657 33.585 31.823 0.175 0.000 1.019 55 V HN 0.526 nan 8.190 nan 0.000 0.445 56 Q N 1.856 121.712 119.800 0.093 0.000 2.360 56 Q HA 0.452 4.793 4.340 0.000 0.000 0.254 56 Q C 0.516 176.602 176.000 0.143 0.000 0.975 56 Q CA -0.296 55.546 55.803 0.065 0.000 0.912 56 Q CB 1.766 30.522 28.738 0.030 0.000 1.212 56 Q HN 1.026 nan 8.270 nan 0.000 0.452 57 V N 2.774 122.799 119.914 0.185 0.000 3.406 57 V HA 0.275 4.395 4.120 0.000 0.000 0.263 57 V C 0.145 176.510 176.094 0.452 0.000 1.172 57 V CA -0.029 62.464 62.300 0.320 0.000 1.140 57 V CB -0.795 31.227 31.823 0.333 0.000 0.784 57 V HN 0.705 nan 8.190 nan 0.000 0.467 58 W N -0.491 120.870 121.300 0.101 0.000 3.057 58 W HA 0.661 5.321 4.660 0.000 0.000 0.328 58 W C -2.653 173.906 176.519 0.066 0.000 1.232 58 W CA -1.000 56.399 57.345 0.090 0.000 1.187 58 W CB 1.207 30.721 29.460 0.089 0.000 1.417 58 W HN 0.062 nan 8.180 nan 0.000 0.569 59 D N 0.470 120.953 120.400 0.138 0.000 2.696 59 D HA 0.339 4.979 4.640 0.000 0.000 0.251 59 D C 0.316 176.632 176.300 0.026 0.000 1.188 59 D CA -0.338 53.609 54.000 -0.087 0.000 0.876 59 D CB 2.678 43.486 40.800 0.014 0.000 1.334 59 D HN 0.326 nan 8.370 nan 0.000 0.540 60 S N 1.817 117.385 115.700 -0.220 0.000 2.402 60 S HA -0.113 4.357 4.470 0.000 0.000 0.229 60 S C 1.555 176.210 174.600 0.092 0.000 1.021 60 S CA 1.700 59.921 58.200 0.035 0.000 0.974 60 S CB -0.004 63.134 63.200 -0.103 0.000 0.800 60 S HN 0.682 nan 8.310 nan 0.000 0.484 61 T N 1.303 115.871 114.554 0.023 0.000 2.684 61 T HA -0.120 4.230 4.350 0.000 0.000 0.267 61 T C 2.056 176.794 174.700 0.062 0.000 1.036 61 T CA 2.038 64.158 62.100 0.034 0.000 1.148 61 T CB -0.783 68.091 68.868 0.009 0.000 0.863 61 T HN 0.758 nan 8.240 nan 0.000 0.436 62 T N -1.708 112.893 114.554 0.078 0.000 3.037 62 T HA 0.414 4.764 4.350 0.000 0.000 0.252 62 T C 1.801 176.576 174.700 0.124 0.000 1.073 62 T CA 0.721 62.873 62.100 0.087 0.000 1.091 62 T CB -0.059 68.856 68.868 0.077 0.000 0.935 62 T HN 0.585 nan 8.240 nan 0.000 0.488 63 G N 1.711 110.628 108.800 0.195 0.000 2.147 63 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 63 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 63 G C -0.267 174.771 174.900 0.230 0.000 1.005 63 G CA -0.111 45.140 45.100 0.252 0.000 0.713 63 G HN 0.673 nan 8.290 nan 0.000 0.515 64 N N -0.439 118.399 118.700 0.230 0.000 2.444 64 N HA 0.466 5.206 4.740 0.000 0.000 0.271 64 N C -0.154 175.522 175.510 0.278 0.000 1.069 64 N CA -0.294 52.874 53.050 0.196 0.000 0.965 64 N CB 2.382 40.955 38.487 0.144 0.000 1.092 64 N HN 0.170 nan 8.380 nan 0.000 0.476 65 V N 2.260 122.318 119.914 0.239 0.000 2.532 65 V HA 0.669 4.789 4.120 0.000 0.000 0.295 65 V C -0.136 176.121 176.094 0.272 0.000 1.041 65 V CA -0.504 61.977 62.300 0.302 0.000 0.926 65 V CB 1.256 33.221 31.823 0.237 0.000 0.992 65 V HN 0.735 nan 8.190 nan 0.000 0.457 66 A N 4.680 127.695 122.820 0.325 0.000 2.371 66 A HA 0.676 4.996 4.320 0.000 0.000 0.257 66 A C 0.302 178.100 177.584 0.355 0.000 1.089 66 A CA -0.091 52.127 52.037 0.301 0.000 0.794 66 A CB 0.552 19.742 19.000 0.317 0.000 1.029 66 A HN 0.911 nan 8.150 nan 0.000 0.488 67 S N 0.027 115.867 115.700 0.232 0.000 2.565 67 S HA 0.804 5.274 4.470 0.000 0.000 0.290 67 S C -0.777 173.938 174.600 0.192 0.000 1.150 67 S CA -0.264 58.020 58.200 0.140 0.000 1.058 67 S CB 0.605 63.807 63.200 0.004 0.000 1.032 67 S HN 0.841 nan 8.310 nan 0.000 0.510 68 F N 0.142 120.141 119.950 0.082 0.000 2.662 68 F HA 0.792 5.319 4.527 0.000 0.000 0.312 68 F C -0.930 174.786 175.800 -0.140 0.000 1.113 68 F CA -1.022 56.917 58.000 -0.102 0.000 0.951 68 F CB 1.351 40.272 39.000 -0.132 0.000 1.344 68 F HN 0.503 nan 8.300 nan 0.000 0.462 69 E N 0.934 121.136 120.200 0.004 0.000 2.278 69 E HA 0.505 4.855 4.350 0.000 0.000 0.272 69 E C -1.908 174.626 176.600 -0.110 0.000 0.890 69 E CA -0.583 55.790 56.400 -0.044 0.000 0.770 69 E CB 2.260 31.893 29.700 -0.113 0.000 1.212 69 E HN 0.920 nan 8.360 nan 0.000 0.415 70 T N 3.470 118.054 114.554 0.050 0.000 2.912 70 T HA 0.601 4.951 4.350 0.000 0.000 0.299 70 T C -1.342 173.469 174.700 0.185 0.000 1.052 70 T CA -0.579 61.600 62.100 0.133 0.000 0.996 70 T CB 0.870 69.910 68.868 0.288 0.000 1.070 70 T HN 0.462 nan 8.240 nan 0.000 0.465 71 R N 2.845 123.513 120.500 0.279 0.000 2.575 71 R HA 0.742 5.082 4.340 0.000 0.000 0.293 71 R C -1.346 175.239 176.300 0.476 0.000 0.983 71 R CA -0.753 55.476 56.100 0.215 0.000 0.887 71 R CB 1.630 31.975 30.300 0.075 0.000 1.184 71 R HN 0.629 nan 8.270 nan 0.000 0.445 72 F N -1.790 118.300 119.950 0.233 0.000 2.668 72 F HA 0.668 5.195 4.527 0.000 0.000 0.309 72 F C -1.131 174.747 175.800 0.130 0.000 1.117 72 F CA -1.035 57.131 58.000 0.277 0.000 0.951 72 F CB 1.754 40.982 39.000 0.380 0.000 1.323 72 F HN 0.199 nan 8.300 nan 0.000 0.451 73 S N 1.863 117.701 115.700 0.231 0.000 2.473 73 S HA 0.787 5.257 4.470 0.000 0.000 0.307 73 S C -1.083 173.615 174.600 0.163 0.000 1.094 73 S CA -0.611 57.600 58.200 0.020 0.000 1.070 73 S CB 1.191 64.387 63.200 -0.006 0.000 1.019 73 S HN 0.702 nan 8.310 nan 0.000 0.480 74 F N -0.169 119.768 119.950 -0.020 0.000 2.654 74 F HA 0.920 5.447 4.527 0.000 0.000 0.334 74 F C -0.241 175.560 175.800 0.003 0.000 1.078 74 F CA -1.112 56.887 58.000 -0.001 0.000 0.986 74 F CB 1.353 40.355 39.000 0.003 0.000 1.362 74 F HN 0.442 nan 8.300 nan 0.000 0.498 75 S N 1.208 117.097 115.700 0.315 0.000 2.668 75 S HA 0.660 5.130 4.470 0.000 0.000 0.277 75 S C -1.487 173.272 174.600 0.266 0.000 1.170 75 S CA -0.535 57.776 58.200 0.185 0.000 0.994 75 S CB 0.634 63.880 63.200 0.077 0.000 1.051 75 S HN 0.658 nan 8.310 nan 0.000 0.484 76 I N 4.741 125.478 120.570 0.279 0.000 2.382 76 I HA 0.455 4.625 4.170 0.000 0.000 0.285 76 I C 0.151 176.304 176.117 0.061 0.000 1.007 76 I CA -0.542 60.860 61.300 0.171 0.000 1.142 76 I CB 1.386 39.559 38.000 0.289 0.000 1.289 76 I HN 0.424 nan 8.210 nan 0.000 0.453 77 R N 6.456 126.939 120.500 -0.027 0.000 2.229 77 R HA 0.352 4.692 4.340 0.000 0.000 0.332 77 R C -0.729 175.504 176.300 -0.111 0.000 0.989 77 R CA -0.479 55.586 56.100 -0.058 0.000 0.842 77 R CB 0.911 31.169 30.300 -0.070 0.000 1.119 77 R HN 0.590 nan 8.270 nan 0.000 0.456 78 Q N 5.616 125.363 119.800 -0.088 0.000 2.569 78 Q HA 0.190 4.530 4.340 0.000 0.000 0.226 78 Q C -1.890 174.017 176.000 -0.155 0.000 1.136 78 Q CA -1.823 53.916 55.803 -0.107 0.000 0.947 78 Q CB 1.686 30.405 28.738 -0.032 0.000 1.218 78 Q HN 0.486 nan 8.270 nan 0.000 0.547 79 P HA -0.124 nan 4.420 nan 0.000 0.216 79 P C -0.470 176.695 177.300 -0.225 0.000 1.153 79 P CA 1.089 63.942 63.100 -0.413 0.000 0.848 79 P CB 0.311 31.502 31.700 -0.847 0.000 0.787 80 F N -0.191 119.752 119.950 -0.012 0.000 2.293 80 F HA 0.326 4.853 4.527 0.000 0.000 0.370 80 F C -1.408 174.387 175.800 -0.008 0.000 1.090 80 F CA -3.146 54.842 58.000 -0.020 0.000 1.133 80 F CB 0.294 39.273 39.000 -0.036 0.000 1.360 80 F HN -0.013 nan 8.300 nan 0.000 0.489 81 P HA -0.060 nan 4.420 nan 0.000 0.222 81 P C 1.509 178.853 177.300 0.072 0.000 1.157 81 P CA 0.679 63.830 63.100 0.085 0.000 0.816 81 P CB 0.584 32.315 31.700 0.053 0.000 0.813 82 R N 0.801 121.337 120.500 0.060 0.000 2.154 82 R HA -0.123 4.217 4.340 0.000 0.000 0.236 82 R C 0.051 176.343 176.300 -0.013 0.000 1.121 82 R CA 2.041 58.150 56.100 0.015 0.000 0.915 82 R CB -2.919 27.374 30.300 -0.011 0.000 0.856 82 R HN 0.327 nan 8.270 nan 0.000 0.431 83 P HA -0.029 nan 4.420 nan 0.000 0.202 83 P C -0.396 176.835 177.300 -0.114 0.000 1.189 83 P CA 1.248 64.225 63.100 -0.204 0.000 0.921 83 P CB 0.026 31.528 31.700 -0.331 0.000 0.756 84 H N -5.479 113.666 119.070 0.125 0.000 3.218 84 H HA 0.275 4.831 4.556 0.000 0.000 0.300 84 H C -3.248 172.204 175.328 0.207 0.000 1.304 84 H CA -1.799 54.352 56.048 0.172 0.000 1.562 84 H CB -0.204 29.708 29.762 0.249 0.000 2.216 84 H HN -0.079 nan 8.280 nan 0.000 0.371 85 P HA 0.365 nan 4.420 nan 0.000 0.269 85 P C -0.679 176.799 177.300 0.297 0.000 1.215 85 P CA 0.223 63.468 63.100 0.242 0.000 0.780 85 P CB 0.897 32.687 31.700 0.150 0.000 0.898 86 A N 1.542 124.492 122.820 0.217 0.000 2.605 86 A HA 0.417 4.737 4.320 0.000 0.000 0.294 86 A C -0.331 177.374 177.584 0.202 0.000 1.062 86 A CA -0.409 51.722 52.037 0.157 0.000 0.682 86 A CB 1.006 19.904 19.000 -0.171 0.000 1.278 86 A HN 0.478 nan 8.150 nan 0.000 0.410 87 D N -0.048 120.482 120.400 0.217 0.000 2.457 87 D HA 0.409 5.049 4.640 0.000 0.000 0.254 87 D C 0.802 177.323 176.300 0.369 0.000 1.097 87 D CA 1.395 55.494 54.000 0.164 0.000 0.870 87 D CB 1.536 42.286 40.800 -0.083 0.000 1.253 87 D HN 1.333 nan 8.370 nan 0.000 0.500 88 G N 0.910 109.934 108.800 0.374 0.000 2.346 88 G HA2 0.266 4.226 3.960 0.000 0.000 0.294 88 G HA3 0.266 4.226 3.960 0.000 0.000 0.294 88 G C -1.903 172.983 174.900 -0.023 0.000 1.294 88 G CA -0.524 44.782 45.100 0.343 0.000 0.962 88 G HN 0.164 nan 8.290 nan 0.000 0.508 89 L N -1.889 119.279 121.223 -0.090 0.000 2.327 89 L HA 1.018 5.358 4.340 0.000 0.000 0.258 89 L C 0.002 176.733 176.870 -0.231 0.000 1.024 89 L CA -1.253 53.474 54.840 -0.190 0.000 0.825 89 L CB 2.059 44.040 42.059 -0.130 0.000 1.386 89 L HN 1.854 nan 8.230 nan 0.000 0.417 90 V N -1.291 118.526 119.914 -0.161 0.000 3.049 90 V HA 0.668 4.788 4.120 0.000 0.000 0.309 90 V C -1.216 174.980 176.094 0.170 0.000 1.148 90 V CA -0.567 61.677 62.300 -0.094 0.000 0.990 90 V CB 1.779 33.403 31.823 -0.331 0.000 1.039 90 V HN 0.931 nan 8.190 nan 0.000 0.430 91 F N 6.040 126.053 119.950 0.104 0.000 2.420 91 F HA 0.911 5.438 4.527 0.000 0.000 0.342 91 F C -0.862 174.989 175.800 0.085 0.000 1.113 91 F CA -1.543 56.418 58.000 -0.065 0.000 1.059 91 F CB 1.467 40.445 39.000 -0.036 0.000 1.128 91 F HN 0.778 nan 8.300 nan 0.000 0.475 92 F N 5.768 125.055 119.950 -1.106 0.000 2.613 92 F HA 0.775 5.302 4.527 0.000 0.000 0.310 92 F C -2.066 173.300 175.800 -0.723 0.000 1.085 92 F CA -1.898 55.700 58.000 -0.670 0.000 0.945 92 F CB 1.024 39.829 39.000 -0.325 0.000 1.298 92 F HN 0.294 nan 8.300 nan 0.000 0.455 93 I N 2.863 123.167 120.570 -0.444 0.000 2.406 93 I HA 0.821 4.991 4.170 0.000 0.000 0.290 93 I C -0.308 175.785 176.117 -0.040 0.000 0.999 93 I CA -0.924 60.137 61.300 -0.397 0.000 1.124 93 I CB 1.472 39.366 38.000 -0.177 0.000 1.289 93 I HN 1.015 nan 8.210 nan 0.000 0.441 94 A N 7.184 129.943 122.820 -0.103 0.000 2.564 94 A HA 0.905 5.225 4.320 0.000 0.000 0.288 94 A C -2.919 174.652 177.584 -0.021 0.000 1.164 94 A CA -1.737 50.367 52.037 0.113 0.000 0.712 94 A CB 1.612 20.789 19.000 0.295 0.000 1.303 94 A HN 0.378 nan 8.150 nan 0.000 0.418 95 P HA 0.266 nan 4.420 nan 0.000 0.272 95 P C -2.490 174.737 177.300 -0.122 0.000 1.230 95 P CA -0.769 62.298 63.100 -0.055 0.000 0.788 95 P CB 0.029 31.702 31.700 -0.045 0.000 0.949 96 P HA -0.009 nan 4.420 nan 0.000 0.274 96 P C -0.358 176.871 177.300 -0.118 0.000 1.237 96 P CA 0.056 63.090 63.100 -0.110 0.000 0.793 96 P CB 0.265 31.913 31.700 -0.087 0.000 0.977 97 N N -1.992 116.640 118.700 -0.114 0.000 2.776 97 N HA -0.115 4.625 4.740 0.000 0.000 0.249 97 N C 0.141 175.577 175.510 -0.124 0.000 1.111 97 N CA 0.523 53.512 53.050 -0.101 0.000 0.711 97 N CB -1.174 37.266 38.487 -0.079 0.000 1.065 97 N HN 0.671 nan 8.380 nan 0.000 0.556 98 T N -2.761 111.685 114.554 -0.181 0.000 2.810 98 T HA 0.447 4.797 4.350 0.000 0.000 0.277 98 T C 0.069 174.703 174.700 -0.109 0.000 0.973 98 T CA -0.430 61.521 62.100 -0.249 0.000 0.949 98 T CB 2.120 70.599 68.868 -0.648 0.000 1.075 98 T HN -0.017 nan 8.240 nan 0.000 0.537 99 Q N -0.056 119.720 119.800 -0.041 0.000 2.451 99 Q HA 0.363 4.703 4.340 0.000 0.000 0.281 99 Q C -0.724 175.303 176.000 0.046 0.000 1.099 99 Q CA -0.677 55.129 55.803 0.005 0.000 0.806 99 Q CB 2.193 30.932 28.738 0.002 0.000 1.419 99 Q HN 0.835 nan 8.270 nan 0.000 0.427 100 T N 1.425 115.984 114.554 0.008 0.000 2.822 100 T HA 0.132 4.482 4.350 0.000 0.000 0.288 100 T C 0.718 175.401 174.700 -0.029 0.000 0.991 100 T CA 0.460 62.550 62.100 -0.016 0.000 1.176 100 T CB 0.214 69.063 68.868 -0.031 0.000 0.951 100 T HN 0.650 nan 8.240 nan 0.000 0.526 101 G N 2.390 111.155 108.800 -0.058 0.000 2.580 101 G HA2 0.274 4.234 3.960 0.000 0.000 0.225 101 G HA3 0.274 4.234 3.960 0.000 0.000 0.225 101 G C -0.175 174.661 174.900 -0.108 0.000 1.521 101 G CA -0.515 44.510 45.100 -0.126 0.000 1.068 101 G HN 0.667 nan 8.290 nan 0.000 0.564 102 E N -0.486 119.642 120.200 -0.120 0.000 2.259 102 E HA 0.461 4.811 4.350 0.000 0.000 0.281 102 E C 0.963 177.595 176.600 0.053 0.000 1.037 102 E CA 0.318 56.699 56.400 -0.033 0.000 0.854 102 E CB 0.780 30.459 29.700 -0.036 0.000 1.051 102 E HN 0.530 nan 8.360 nan 0.000 0.409 103 G N 2.592 111.398 108.800 0.009 0.000 2.447 103 G HA2 0.402 4.362 3.960 0.000 0.000 0.269 103 G HA3 0.402 4.362 3.960 0.000 0.000 0.269 103 G C 0.655 175.538 174.900 -0.028 0.000 1.455 103 G CA -0.091 44.998 45.100 -0.018 0.000 1.061 103 G HN 0.923 nan 8.290 nan 0.000 0.545 104 G N -1.046 107.691 108.800 -0.104 0.000 2.550 104 G HA2 0.069 4.029 3.960 0.000 0.000 0.277 104 G HA3 0.069 4.029 3.960 0.000 0.000 0.277 104 G C 1.418 176.124 174.900 -0.323 0.000 1.190 104 G CA 0.942 45.931 45.100 -0.185 0.000 0.971 104 G HN 1.809 nan 8.290 nan 0.000 0.559 105 G N -1.262 107.313 108.800 -0.374 0.000 2.625 105 G HA2 0.181 4.141 3.960 0.000 0.000 0.214 105 G HA3 0.181 4.141 3.960 0.000 0.000 0.214 105 G C 1.150 175.623 174.900 -0.712 0.000 1.132 105 G CA 1.684 46.487 45.100 -0.496 0.000 0.782 105 G HN 0.597 nan 8.290 nan 0.000 0.538 106 Y N -1.314 118.813 120.300 -0.288 0.000 2.457 106 Y HA 0.325 4.875 4.550 0.000 0.000 0.263 106 Y C 1.051 176.878 175.900 -0.120 0.000 1.164 106 Y CA -1.605 56.382 58.100 -0.188 0.000 1.274 106 Y CB -0.167 38.282 38.460 -0.018 0.000 1.097 106 Y HN 0.157 nan 8.280 nan 0.000 0.523 107 F N -0.916 119.053 119.950 0.032 0.000 2.945 107 F HA -0.330 4.197 4.527 0.000 0.000 0.334 107 F C 1.714 177.432 175.800 -0.137 0.000 0.683 107 F CA 1.130 59.083 58.000 -0.078 0.000 1.044 107 F CB -1.750 37.184 39.000 -0.111 0.000 1.478 107 F HN 0.162 nan 8.300 nan 0.000 0.324 108 G N 0.277 109.095 108.800 0.030 0.000 2.141 108 G HA2 -0.300 3.660 3.960 0.000 0.000 0.231 108 G HA3 -0.300 3.660 3.960 0.000 0.000 0.231 108 G C 0.669 175.456 174.900 -0.188 0.000 0.984 108 G CA 0.355 45.414 45.100 -0.068 0.000 0.660 108 G HN 1.068 nan 8.290 nan 0.000 0.525 109 I N -3.664 116.751 120.570 -0.260 0.000 4.070 109 I HA 0.586 4.756 4.170 0.000 0.000 0.328 109 I C 0.583 176.413 176.117 -0.480 0.000 1.298 109 I CA -0.556 60.433 61.300 -0.518 0.000 1.173 109 I CB 0.421 37.853 38.000 -0.946 0.000 1.051 109 I HN 0.069 nan 8.210 nan 0.000 0.409 110 Y N 2.636 122.669 120.300 -0.445 0.000 2.364 110 Y HA 0.648 5.198 4.550 0.000 0.000 0.340 110 Y C -0.317 175.303 175.900 -0.467 0.000 0.975 110 Y CA -0.945 56.870 58.100 -0.475 0.000 1.089 110 Y CB 1.249 39.512 38.460 -0.327 0.000 1.192 110 Y HN 0.121 nan 8.280 nan 0.000 0.454 111 N N 6.233 124.250 118.700 -1.138 0.000 2.569 111 N HA 0.342 5.082 4.740 0.000 0.000 0.254 111 N C -2.556 172.304 175.510 -1.084 0.000 1.004 111 N CA -1.845 50.689 53.050 -0.860 0.000 0.904 111 N CB 0.979 39.173 38.487 -0.489 0.000 1.165 111 N HN 0.466 nan 8.380 nan 0.000 0.513 112 P HA -0.152 nan 4.420 nan 0.000 0.220 112 P C 1.305 178.396 177.300 -0.350 0.000 1.144 112 P CA 0.796 63.508 63.100 -0.647 0.000 0.800 112 P CB 0.252 31.744 31.700 -0.347 0.000 0.772 113 L N -6.222 114.819 121.223 -0.305 0.000 2.616 113 L HA 0.433 4.773 4.340 0.000 0.000 0.229 113 L C 0.648 177.424 176.870 -0.158 0.000 1.110 113 L CA 0.428 55.159 54.840 -0.181 0.000 0.884 113 L CB 0.269 42.247 42.059 -0.135 0.000 1.115 113 L HN -0.253 nan 8.230 nan 0.000 0.481 114 S N 1.029 116.601 115.700 -0.213 0.000 2.708 114 S HA 0.410 4.880 4.470 0.000 0.000 0.141 114 S C -2.612 171.876 174.600 -0.187 0.000 1.349 114 S CA -0.688 57.431 58.200 -0.135 0.000 1.206 114 S CB 0.324 63.478 63.200 -0.076 0.000 1.603 114 S HN 0.078 nan 8.310 nan 0.000 0.415 115 P HA 0.276 nan 4.420 nan 0.000 0.271 115 P C -1.028 176.247 177.300 -0.042 0.000 1.220 115 P CA -0.012 62.935 63.100 -0.255 0.000 0.768 115 P CB 0.028 31.666 31.700 -0.103 0.000 0.848 116 Y N 2.485 122.828 120.300 0.073 0.000 2.509 116 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 116 Y C -2.614 173.413 175.900 0.211 0.000 1.038 116 Y CA -3.795 54.372 58.100 0.113 0.000 1.089 116 Y CB 0.013 38.530 38.460 0.095 0.000 1.241 116 Y HN 0.241 nan 8.280 nan 0.000 0.468 117 P HA 0.376 nan 4.420 nan 0.000 0.277 117 P C -1.228 176.304 177.300 0.386 0.000 1.240 117 P CA 0.041 63.268 63.100 0.212 0.000 0.798 117 P CB 1.170 32.935 31.700 0.109 0.000 0.979 118 F N -1.090 118.976 119.950 0.193 0.000 2.741 118 F HA 0.631 5.158 4.527 0.000 0.000 0.311 118 F C -2.030 173.847 175.800 0.128 0.000 1.149 118 F CA -1.319 56.805 58.000 0.207 0.000 0.930 118 F CB 0.797 39.984 39.000 0.313 0.000 1.312 118 F HN 0.039 nan 8.300 nan 0.000 0.450 119 V N 1.894 121.993 119.914 0.309 0.000 2.483 119 V HA 0.912 5.032 4.120 0.000 0.000 0.297 119 V C -0.465 175.837 176.094 0.346 0.000 1.027 119 V CA -0.238 62.179 62.300 0.194 0.000 0.855 119 V CB 0.979 32.870 31.823 0.113 0.000 0.995 119 V HN 1.294 nan 8.190 nan 0.000 0.424 120 A N 4.266 127.311 122.820 0.376 0.000 2.539 120 A HA 0.943 5.263 4.320 0.000 0.000 0.296 120 A C -1.346 176.370 177.584 0.220 0.000 1.073 120 A CA -0.629 51.595 52.037 0.311 0.000 0.700 120 A CB 2.259 21.453 19.000 0.324 0.000 1.296 120 A HN 0.641 nan 8.150 nan 0.000 0.405 121 V N 2.230 122.261 119.914 0.195 0.000 2.409 121 V HA 0.449 4.569 4.120 0.000 0.000 0.291 121 V C -0.076 175.930 176.094 -0.147 0.000 1.020 121 V CA -0.415 61.929 62.300 0.074 0.000 0.848 121 V CB 1.148 33.093 31.823 0.204 0.000 0.990 121 V HN 1.034 nan 8.190 nan 0.000 0.430 122 E N 3.790 123.807 120.200 -0.305 0.000 2.222 122 E HA 0.698 5.048 4.350 0.000 0.000 0.267 122 E C -1.641 174.568 176.600 -0.652 0.000 0.963 122 E CA -0.783 55.350 56.400 -0.445 0.000 0.837 122 E CB 1.943 31.439 29.700 -0.340 0.000 1.183 122 E HN 0.382 nan 8.360 nan 0.000 0.403 123 F N 1.039 120.984 119.950 -0.007 0.000 2.686 123 F HA 0.218 4.745 4.527 0.000 0.000 0.365 123 F C -0.574 175.327 175.800 0.168 0.000 1.196 123 F CA -0.952 57.161 58.000 0.188 0.000 1.198 123 F CB 1.186 40.195 39.000 0.014 0.000 1.454 123 F HN 0.406 nan 8.300 nan 0.000 0.539 124 D N 1.331 121.865 120.400 0.223 0.000 2.336 124 D HA 0.129 4.769 4.640 0.000 0.000 0.249 124 D C 1.251 177.514 176.300 -0.062 0.000 1.213 124 D CA 0.290 54.359 54.000 0.116 0.000 0.870 124 D CB 1.320 42.085 40.800 -0.059 0.000 1.076 124 D HN 0.543 nan 8.370 nan 0.000 0.483 125 T N 0.811 115.436 114.554 0.119 0.000 3.037 125 T HA 0.118 4.468 4.350 0.000 0.000 0.251 125 T C 0.605 175.347 174.700 0.071 0.000 1.079 125 T CA -0.215 61.928 62.100 0.072 0.000 1.067 125 T CB 0.067 69.047 68.868 0.187 0.000 0.948 125 T HN 0.244 nan 8.240 nan 0.000 0.496 126 F N 1.938 121.842 119.950 -0.078 0.000 2.495 126 F HA 0.609 5.136 4.527 0.000 0.000 0.327 126 F C -0.077 175.596 175.800 -0.212 0.000 1.103 126 F CA -1.782 56.130 58.000 -0.147 0.000 0.949 126 F CB 1.702 40.608 39.000 -0.157 0.000 1.142 126 F HN -0.196 nan 8.300 nan 0.000 0.457 127 R N 5.000 124.844 120.500 -1.093 0.000 2.220 127 R HA 0.279 4.619 4.340 0.000 0.000 0.340 127 R C -0.811 174.955 176.300 -0.890 0.000 1.076 127 R CA -0.144 55.479 56.100 -0.794 0.000 0.920 127 R CB -0.186 29.760 30.300 -0.590 0.000 1.062 127 R HN 0.792 nan 8.270 nan 0.000 0.469 128 N N 0.165 118.440 118.700 -0.707 0.000 2.405 128 N HA 0.065 4.805 4.740 0.000 0.000 0.269 128 N C 1.285 176.295 175.510 -0.832 0.000 1.249 128 N CA 0.023 52.532 53.050 -0.903 0.000 0.974 128 N CB 0.805 38.193 38.487 -1.832 0.000 1.204 128 N HN 0.544 nan 8.380 nan 0.000 0.565 129 T N -2.190 111.936 114.554 -0.714 0.000 2.665 129 T HA -0.217 4.133 4.350 0.000 0.000 0.268 129 T C 1.345 175.929 174.700 -0.193 0.000 1.035 129 T CA 1.608 63.520 62.100 -0.313 0.000 1.151 129 T CB -0.679 68.137 68.868 -0.085 0.000 0.862 129 T HN 0.790 nan 8.240 nan 0.000 0.438 130 W N 1.908 123.192 121.300 -0.027 0.000 3.310 130 W HA 0.517 5.177 4.660 0.000 0.000 0.259 130 W C -0.667 175.845 176.519 -0.010 0.000 1.324 130 W CA -1.220 56.115 57.345 -0.018 0.000 1.636 130 W CB -0.551 28.900 29.460 -0.015 0.000 1.104 130 W HN -0.035 nan 8.180 nan 0.000 0.722 131 D N 1.780 122.057 120.400 -0.204 0.000 2.228 131 D HA 0.350 4.990 4.640 0.000 0.000 0.247 131 D C -1.936 174.342 176.300 -0.037 0.000 0.995 131 D CA -1.745 52.214 54.000 -0.068 0.000 0.903 131 D CB 2.105 42.812 40.800 -0.156 0.000 1.205 131 D HN -0.126 nan 8.370 nan 0.000 0.459 132 P HA 0.256 nan 4.420 nan 0.000 0.314 132 P C -0.679 176.655 177.300 0.057 0.000 1.306 132 P CA -0.628 62.463 63.100 -0.015 0.000 0.782 132 P CB 0.983 32.636 31.700 -0.077 0.000 1.337 133 Q N -0.347 119.477 119.800 0.039 0.000 2.333 133 Q HA 0.160 4.500 4.340 0.000 0.000 0.299 133 Q C -0.050 176.023 176.000 0.122 0.000 1.067 133 Q CA 0.847 56.668 55.803 0.031 0.000 0.943 133 Q CB -0.426 28.319 28.738 0.012 0.000 1.233 133 Q HN 0.285 nan 8.270 nan 0.000 0.401 134 I N 0.449 120.995 120.570 -0.040 0.000 2.797 134 I HA 0.699 4.869 4.170 0.000 0.000 0.307 134 I C -2.417 173.566 176.117 -0.223 0.000 1.033 134 I CA -2.732 58.457 61.300 -0.185 0.000 1.071 134 I CB 0.836 38.658 38.000 -0.298 0.000 1.255 134 I HN 0.432 nan 8.210 nan 0.000 0.445 135 P HA 0.403 nan 4.420 nan 0.000 0.276 135 P C -1.348 175.585 177.300 -0.613 0.000 1.252 135 P CA -0.092 62.638 63.100 -0.616 0.000 0.802 135 P CB 0.392 31.541 31.700 -0.918 0.000 1.035 136 H N -1.430 117.484 119.070 -0.261 0.000 3.079 136 H HA 0.459 5.015 4.556 0.000 0.000 0.356 136 H C -1.288 174.287 175.328 0.411 0.000 1.221 136 H CA -0.908 55.201 56.048 0.102 0.000 1.185 136 H CB 0.484 30.287 29.762 0.068 0.000 1.882 136 H HN 0.150 nan 8.280 nan 0.000 0.543 137 I N 1.721 122.677 120.570 0.643 0.000 2.396 137 I HA 0.481 4.651 4.170 0.000 0.000 0.292 137 I C 0.575 176.804 176.117 0.185 0.000 0.999 137 I CA -0.125 61.328 61.300 0.255 0.000 1.310 137 I CB 1.605 39.712 38.000 0.177 0.000 1.404 137 I HN 0.760 nan 8.210 nan 0.000 0.496 138 G N 6.249 115.088 108.800 0.065 0.000 2.682 138 G HA2 0.652 4.613 3.960 0.000 0.000 0.300 138 G HA3 0.652 4.613 3.960 0.000 0.000 0.300 138 G C -1.085 173.841 174.900 0.044 0.000 1.391 138 G CA -0.537 44.610 45.100 0.079 0.000 0.990 138 G HN 0.456 nan 8.290 nan 0.000 0.501 139 I N 2.188 122.796 120.570 0.063 0.000 2.304 139 I HA 0.228 4.398 4.170 0.000 0.000 0.291 139 I C -0.815 175.350 176.117 0.080 0.000 1.018 139 I CA -0.589 60.759 61.300 0.080 0.000 1.260 139 I CB 1.342 39.394 38.000 0.087 0.000 1.390 139 I HN 0.240 nan 8.210 nan 0.000 0.475 140 D N 6.750 127.217 120.400 0.111 0.000 2.278 140 D HA 0.398 5.038 4.640 0.000 0.000 0.245 140 D C -0.584 175.723 176.300 0.012 0.000 1.052 140 D CA -0.217 53.847 54.000 0.107 0.000 0.834 140 D CB 2.777 43.740 40.800 0.272 0.000 1.194 140 D HN 0.046 nan 8.370 nan 0.000 0.481 141 V N 3.554 123.386 119.914 -0.136 0.000 2.380 141 V HA 0.172 4.292 4.120 0.000 0.000 0.286 141 V C 0.249 176.062 176.094 -0.467 0.000 1.015 141 V CA -0.813 61.329 62.300 -0.265 0.000 0.834 141 V CB 1.003 32.746 31.823 -0.133 0.000 1.009 141 V HN 0.514 nan 8.190 nan 0.000 0.428 142 N N 1.581 119.712 118.700 -0.949 0.000 2.857 142 N HA -0.189 4.551 4.740 0.000 0.000 0.242 142 N C 0.147 175.275 175.510 -0.637 0.000 0.983 142 N CA 1.781 54.290 53.050 -0.902 0.000 0.934 142 N CB -0.708 37.562 38.487 -0.362 0.000 1.115 142 N HN 0.830 nan 8.380 nan 0.000 0.593 143 S N -1.965 113.415 115.700 -0.533 0.000 2.638 143 S HA 0.603 5.073 4.470 0.000 0.000 0.274 143 S C 0.321 174.923 174.600 0.004 0.000 1.157 143 S CA -0.333 57.717 58.200 -0.250 0.000 0.826 143 S CB 1.773 64.815 63.200 -0.263 0.000 1.139 143 S HN -0.150 nan 8.310 nan 0.000 0.474 144 V N 2.267 122.088 119.914 -0.155 0.000 3.650 144 V HA 0.385 4.505 4.120 0.000 0.000 0.271 144 V C 0.735 176.733 176.094 -0.160 0.000 1.281 144 V CA 0.307 62.572 62.300 -0.059 0.000 1.120 144 V CB -0.092 31.627 31.823 -0.174 0.000 0.856 144 V HN 0.691 nan 8.190 nan 0.000 0.443 145 I N 1.449 121.862 120.570 -0.261 0.000 2.269 145 I HA 0.264 4.434 4.170 0.000 0.000 0.293 145 I C 0.496 176.608 176.117 -0.008 0.000 1.106 145 I CA -0.098 61.132 61.300 -0.115 0.000 1.248 145 I CB 0.452 38.366 38.000 -0.143 0.000 1.444 145 I HN 0.168 nan 8.210 nan 0.000 0.497 146 S N 4.357 120.098 115.700 0.068 0.000 2.554 146 S HA -0.071 4.399 4.470 0.000 0.000 0.290 146 S C 1.548 176.160 174.600 0.021 0.000 1.309 146 S CA 0.328 58.559 58.200 0.052 0.000 1.047 146 S CB 0.919 64.153 63.200 0.057 0.000 0.828 146 S HN 0.806 nan 8.310 nan 0.000 0.509 147 T N -0.869 113.695 114.554 0.018 0.000 2.976 147 T HA 0.201 4.551 4.350 0.000 0.000 0.257 147 T C 0.356 175.067 174.700 0.019 0.000 1.051 147 T CA 0.461 62.568 62.100 0.011 0.000 1.141 147 T CB -0.014 68.861 68.868 0.012 0.000 0.881 147 T HN 0.371 nan 8.240 nan 0.000 0.461 148 K N 0.408 120.825 120.400 0.027 0.000 2.464 148 K HA 0.687 5.007 4.320 0.000 0.000 0.253 148 K C -1.524 175.091 176.600 0.025 0.000 0.933 148 K CA -0.346 55.960 56.287 0.031 0.000 0.801 148 K CB 2.589 35.119 32.500 0.050 0.000 1.271 148 K HN 0.068 nan 8.250 nan 0.000 0.430 149 T N 1.031 115.592 114.554 0.012 0.000 2.933 149 T HA 0.534 4.884 4.350 0.000 0.000 0.305 149 T C -1.812 172.917 174.700 0.048 0.000 1.092 149 T CA -0.638 61.455 62.100 -0.013 0.000 1.008 149 T CB 1.675 70.437 68.868 -0.175 0.000 1.102 149 T HN 0.269 nan 8.240 nan 0.000 0.469 150 V N 5.361 125.351 119.914 0.127 0.000 2.623 150 V HA 0.640 4.760 4.120 0.000 0.000 0.304 150 V C -2.530 173.730 176.094 0.277 0.000 1.054 150 V CA -2.445 59.971 62.300 0.193 0.000 0.882 150 V CB 2.369 34.330 31.823 0.230 0.000 1.002 150 V HN 0.665 nan 8.190 nan 0.000 0.424 151 P HA 0.346 nan 4.420 nan 0.000 0.275 151 P C -1.303 176.114 177.300 0.196 0.000 1.228 151 P CA 0.120 63.329 63.100 0.180 0.000 0.786 151 P CB 0.778 32.552 31.700 0.123 0.000 0.927 152 F N -1.570 118.343 119.950 -0.062 0.000 2.619 152 F HA 0.550 5.077 4.527 0.000 0.000 0.308 152 F C -1.092 174.613 175.800 -0.160 0.000 1.097 152 F CA -0.971 56.767 58.000 -0.435 0.000 0.953 152 F CB 0.824 39.275 39.000 -0.915 0.000 1.287 152 F HN 0.022 nan 8.300 nan 0.000 0.446 153 T N 4.440 119.063 114.554 0.115 0.000 2.771 153 T HA 0.472 4.822 4.350 0.000 0.000 0.291 153 T C -0.451 174.259 174.700 0.016 0.000 0.954 153 T CA -0.307 61.822 62.100 0.048 0.000 1.045 153 T CB 1.042 69.975 68.868 0.109 0.000 0.917 153 T HN 0.717 nan 8.240 nan 0.000 0.484 154 L N 3.018 124.190 121.223 -0.085 0.000 2.436 154 L HA 0.380 4.720 4.340 0.000 0.000 0.265 154 L C 0.198 176.794 176.870 -0.457 0.000 1.168 154 L CA -0.141 54.580 54.840 -0.198 0.000 0.815 154 L CB 0.778 42.867 42.059 0.050 0.000 1.109 154 L HN 0.500 nan 8.230 nan 0.000 0.462 155 D N 2.885 122.863 120.400 -0.704 0.000 2.499 155 D HA 0.085 4.725 4.640 0.000 0.000 0.225 155 D C -0.393 175.816 176.300 -0.151 0.000 1.124 155 D CA -0.355 53.402 54.000 -0.405 0.000 0.938 155 D CB -0.174 40.397 40.800 -0.382 0.000 1.014 155 D HN 0.429 nan 8.370 nan 0.000 0.517 156 N N 2.667 121.310 118.700 -0.096 0.000 2.332 156 N HA 0.058 4.798 4.740 0.000 0.000 0.274 156 N C 1.385 176.879 175.510 -0.026 0.000 1.351 156 N CA 1.652 54.679 53.050 -0.038 0.000 0.875 156 N CB 0.183 38.647 38.487 -0.038 0.000 1.140 156 N HN 0.702 nan 8.380 nan 0.000 0.489 157 G N 1.775 110.572 108.800 -0.005 0.000 2.267 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 157 G C 0.597 175.499 174.900 0.003 0.000 0.998 157 G CA 0.448 45.545 45.100 -0.005 0.000 0.620 157 G HN 0.922 nan 8.290 nan 0.000 0.529 158 G N -0.520 108.280 108.800 0.000 0.000 2.621 158 G HA2 0.569 4.529 3.960 0.000 0.000 0.271 158 G HA3 0.569 4.529 3.960 0.000 0.000 0.271 158 G C 0.135 175.042 174.900 0.013 0.000 1.236 158 G CA -0.388 44.716 45.100 0.008 0.000 0.958 158 G HN 0.655 nan 8.290 nan 0.000 0.512 159 I N 0.356 120.926 120.570 0.000 0.000 2.428 159 I HA 0.532 4.702 4.170 0.000 0.000 0.296 159 I C 0.487 176.511 176.117 -0.154 0.000 0.985 159 I CA -0.564 60.684 61.300 -0.087 0.000 1.260 159 I CB 1.888 39.846 38.000 -0.070 0.000 1.389 159 I HN 0.516 nan 8.210 nan 0.000 0.484 160 A N 5.348 127.860 122.820 -0.513 0.000 2.386 160 A HA 0.694 5.014 4.320 0.000 0.000 0.311 160 A C -1.069 176.066 177.584 -0.747 0.000 1.068 160 A CA -0.762 50.755 52.037 -0.867 0.000 0.743 160 A CB 1.082 19.085 19.000 -1.661 0.000 1.258 160 A HN 0.678 nan 8.150 nan 0.000 0.429 161 N N 0.801 119.135 118.700 -0.610 0.000 2.392 161 N HA 0.547 5.287 4.740 0.000 0.000 0.283 161 N C -1.126 174.096 175.510 -0.480 0.000 1.003 161 N CA -0.209 52.579 53.050 -0.437 0.000 0.892 161 N CB 1.952 40.273 38.487 -0.277 0.000 1.193 161 N HN 0.327 nan 8.380 nan 0.000 0.487 162 V N 1.627 121.211 119.914 -0.551 0.000 2.628 162 V HA 0.548 4.668 4.120 0.000 0.000 0.306 162 V C -0.155 175.722 176.094 -0.362 0.000 1.045 162 V CA -0.779 61.210 62.300 -0.518 0.000 0.905 162 V CB 2.321 33.632 31.823 -0.853 0.000 0.997 162 V HN 0.291 nan 8.190 nan 0.000 0.436 163 V N 5.504 125.313 119.914 -0.175 0.000 2.482 163 V HA 0.527 4.647 4.120 0.000 0.000 0.295 163 V C -0.530 175.542 176.094 -0.037 0.000 1.026 163 V CA -0.282 61.963 62.300 -0.093 0.000 0.856 163 V CB 1.710 33.483 31.823 -0.082 0.000 1.001 163 V HN 0.681 nan 8.190 nan 0.000 0.424 164 I N 4.658 125.235 120.570 0.012 0.000 2.406 164 I HA 0.593 4.763 4.170 0.000 0.000 0.290 164 I C -0.309 175.788 176.117 -0.034 0.000 0.999 164 I CA -0.565 60.770 61.300 0.058 0.000 1.124 164 I CB 1.874 39.996 38.000 0.204 0.000 1.289 164 I HN 0.498 nan 8.210 nan 0.000 0.441 165 K N 5.635 125.880 120.400 -0.259 0.000 2.482 165 K HA 0.429 4.749 4.320 0.000 0.000 0.251 165 K C -2.007 174.318 176.600 -0.458 0.000 0.936 165 K CA -0.705 55.306 56.287 -0.459 0.000 0.791 165 K CB 2.262 34.321 32.500 -0.736 0.000 1.213 165 K HN 0.494 nan 8.250 nan 0.000 0.428 166 Y N 3.168 123.065 120.300 -0.672 0.000 2.338 166 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 166 Y C -1.335 174.379 175.900 -0.309 0.000 0.968 166 Y CA -0.829 56.951 58.100 -0.534 0.000 1.123 166 Y CB 1.389 39.258 38.460 -0.984 0.000 1.165 166 Y HN 0.554 nan 8.280 nan 0.000 0.452 167 D N 5.260 125.272 120.400 -0.646 0.000 2.329 167 D HA 0.329 4.969 4.640 0.000 0.000 0.232 167 D C 0.627 176.472 176.300 -0.759 0.000 1.088 167 D CA 0.145 53.852 54.000 -0.489 0.000 0.835 167 D CB 2.092 42.744 40.800 -0.247 0.000 1.078 167 D HN 0.821 nan 8.370 nan 0.000 0.495 168 A N 2.476 125.009 122.820 -0.477 0.000 1.933 168 A HA -0.192 4.128 4.320 0.000 0.000 0.218 168 A C 2.114 179.591 177.584 -0.178 0.000 1.175 168 A CA 1.877 53.754 52.037 -0.267 0.000 0.628 168 A CB -0.341 18.659 19.000 0.000 0.000 0.814 168 A HN 0.561 nan 8.150 nan 0.000 0.444 169 S N -0.081 115.528 115.700 -0.152 0.000 2.368 169 S HA -0.176 4.294 4.470 0.000 0.000 0.225 169 S C 1.829 176.362 174.600 -0.111 0.000 1.030 169 S CA 2.017 60.157 58.200 -0.100 0.000 0.999 169 S CB -1.257 61.894 63.200 -0.082 0.000 0.844 169 S HN 0.771 nan 8.310 nan 0.000 0.459 170 T N -1.556 112.901 114.554 -0.161 0.000 3.037 170 T HA 0.345 4.695 4.350 0.000 0.000 0.251 170 T C 0.592 175.210 174.700 -0.137 0.000 1.079 170 T CA 0.210 62.228 62.100 -0.135 0.000 1.067 170 T CB -0.471 68.312 68.868 -0.142 0.000 0.948 170 T HN 0.466 nan 8.240 nan 0.000 0.496 171 K N 0.443 120.698 120.400 -0.241 0.000 3.281 171 K HA -0.115 4.205 4.320 0.000 0.000 0.295 171 K C -0.500 176.068 176.600 -0.053 0.000 1.233 171 K CA 0.370 56.563 56.287 -0.158 0.000 0.866 171 K CB -2.051 30.474 32.500 0.042 0.000 1.265 171 K HN 0.537 nan 8.250 nan 0.000 0.482 172 I N 1.596 122.054 120.570 -0.187 0.000 2.395 172 I HA 0.135 4.305 4.170 0.000 0.000 0.289 172 I C 0.064 176.278 176.117 0.161 0.000 1.023 172 I CA -0.825 60.471 61.300 -0.007 0.000 1.350 172 I CB 0.766 38.717 38.000 -0.083 0.000 1.409 172 I HN -0.028 nan 8.210 nan 0.000 0.507 173 L N 8.459 129.864 121.223 0.302 0.000 2.294 173 L HA 0.386 4.726 4.340 0.000 0.000 0.283 173 L C -0.655 176.388 176.870 0.287 0.000 1.015 173 L CA -0.103 54.939 54.840 0.337 0.000 0.831 173 L CB 0.385 42.627 42.059 0.305 0.000 1.217 173 L HN 0.569 nan 8.230 nan 0.000 0.420 174 H N 3.238 122.350 119.070 0.071 0.000 2.489 174 H HA 0.753 5.309 4.556 0.000 0.000 0.343 174 H C -0.704 174.673 175.328 0.080 0.000 1.086 174 H CA -1.261 54.822 56.048 0.060 0.000 1.198 174 H CB 1.666 31.440 29.762 0.021 0.000 1.490 174 H HN 0.418 nan 8.280 nan 0.000 0.504 175 V N 2.421 122.422 119.914 0.145 0.000 2.680 175 V HA 0.743 4.863 4.120 0.000 0.000 0.309 175 V C -1.175 174.987 176.094 0.113 0.000 1.052 175 V CA -0.710 61.656 62.300 0.111 0.000 0.908 175 V CB 1.726 33.647 31.823 0.163 0.000 1.001 175 V HN 0.687 nan 8.190 nan 0.000 0.431 176 V N 5.959 125.914 119.914 0.068 0.000 2.656 176 V HA 0.641 4.761 4.120 0.000 0.000 0.307 176 V C -0.695 175.392 176.094 -0.012 0.000 1.051 176 V CA -0.534 61.791 62.300 0.042 0.000 0.893 176 V CB 1.508 33.332 31.823 0.001 0.000 0.999 176 V HN 1.006 nan 8.190 nan 0.000 0.426 177 L N 5.744 126.958 121.223 -0.014 0.000 2.376 177 L HA 0.853 5.193 4.340 0.000 0.000 0.275 177 L C -0.983 175.752 176.870 -0.225 0.000 0.987 177 L CA -0.105 54.622 54.840 -0.189 0.000 0.828 177 L CB 1.887 43.836 42.059 -0.183 0.000 1.249 177 L HN 0.458 nan 8.230 nan 0.000 0.409 178 V N 5.427 125.096 119.914 -0.408 0.000 2.588 178 V HA 0.473 4.593 4.120 0.000 0.000 0.304 178 V C -0.919 174.897 176.094 -0.463 0.000 1.042 178 V CA -0.318 61.799 62.300 -0.306 0.000 0.877 178 V CB 1.708 33.421 31.823 -0.183 0.000 0.996 178 V HN 0.531 nan 8.190 nan 0.000 0.425 179 F N 6.841 126.774 119.950 -0.027 0.000 2.293 179 F HA 0.415 4.942 4.527 0.000 0.000 0.370 179 F C -1.084 174.691 175.800 -0.042 0.000 1.090 179 F CA -2.321 55.650 58.000 -0.049 0.000 1.133 179 F CB 1.361 40.380 39.000 0.031 0.000 1.360 179 F HN 0.361 nan 8.300 nan 0.000 0.489 180 P HA -0.222 nan 4.420 nan 0.000 0.214 180 P C 1.529 178.858 177.300 0.047 0.000 1.169 180 P CA 1.729 64.845 63.100 0.026 0.000 0.908 180 P CB 0.236 31.929 31.700 -0.012 0.000 0.791 181 S N 0.068 115.801 115.700 0.055 0.000 2.387 181 S HA -0.113 4.357 4.470 0.000 0.000 0.230 181 S C 2.049 176.678 174.600 0.048 0.000 1.035 181 S CA 1.201 59.425 58.200 0.040 0.000 1.014 181 S CB -0.977 62.242 63.200 0.031 0.000 0.836 181 S HN 0.143 nan 8.310 nan 0.000 0.466 182 L N 0.418 121.691 121.223 0.083 0.000 2.509 182 L HA 0.195 4.535 4.340 0.000 0.000 0.222 182 L C 1.630 178.549 176.870 0.081 0.000 1.123 182 L CA 0.337 55.225 54.840 0.079 0.000 0.856 182 L CB -0.506 41.608 42.059 0.092 0.000 0.985 182 L HN 0.493 nan 8.230 nan 0.000 0.456 183 G N 1.149 109.997 108.800 0.079 0.000 2.225 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 183 G C 0.300 175.221 174.900 0.035 0.000 1.024 183 G CA 0.556 45.681 45.100 0.042 0.000 0.784 183 G HN 0.396 nan 8.290 nan 0.000 0.507 184 T N -1.469 113.142 114.554 0.094 0.000 2.902 184 T HA 0.776 5.126 4.350 0.000 0.000 0.283 184 T C 0.019 174.669 174.700 -0.084 0.000 1.009 184 T CA -0.810 61.302 62.100 0.020 0.000 1.051 184 T CB 2.695 71.695 68.868 0.220 0.000 0.999 184 T HN 0.530 nan 8.240 nan 0.000 0.474 185 I N 1.811 122.179 120.570 -0.337 0.000 2.569 185 I HA 0.416 4.586 4.170 0.000 0.000 0.290 185 I C -1.520 174.312 176.117 -0.476 0.000 1.088 185 I CA -1.096 60.041 61.300 -0.271 0.000 1.047 185 I CB 1.936 39.851 38.000 -0.141 0.000 1.237 185 I HN 0.661 nan 8.210 nan 0.000 0.421 186 Y N 2.989 123.314 120.300 0.043 0.000 2.391 186 Y HA 0.585 5.135 4.550 0.000 0.000 0.341 186 Y C 0.184 176.125 175.900 0.069 0.000 0.965 186 Y CA -0.847 57.309 58.100 0.092 0.000 1.067 186 Y CB 2.369 40.920 38.460 0.153 0.000 1.199 186 Y HN 0.377 nan 8.280 nan 0.000 0.450 187 T N 5.031 119.706 114.554 0.202 0.000 2.861 187 T HA 0.743 5.093 4.350 0.000 0.000 0.287 187 T C -1.469 173.327 174.700 0.160 0.000 1.003 187 T CA -0.558 61.633 62.100 0.152 0.000 0.977 187 T CB 0.685 69.611 68.868 0.098 0.000 0.996 187 T HN 0.682 nan 8.240 nan 0.000 0.448 188 I N 3.244 123.906 120.570 0.153 0.000 2.752 188 I HA 0.777 4.947 4.170 0.000 0.000 0.295 188 I C -1.497 174.704 176.117 0.139 0.000 1.219 188 I CA -0.642 60.742 61.300 0.139 0.000 1.030 188 I CB 1.763 39.849 38.000 0.143 0.000 1.259 188 I HN 0.868 nan 8.210 nan 0.000 0.423 189 A N 4.613 127.504 122.820 0.119 0.000 2.594 189 A HA 0.844 5.164 4.320 0.000 0.000 0.291 189 A C -1.907 175.737 177.584 0.100 0.000 1.105 189 A CA -0.396 51.718 52.037 0.129 0.000 0.694 189 A CB 2.056 21.121 19.000 0.107 0.000 1.291 189 A HN 0.692 nan 8.150 nan 0.000 0.410 190 D N -0.512 119.954 120.400 0.110 0.000 2.722 190 D HA 0.351 4.991 4.640 0.000 0.000 0.231 190 D C -1.442 174.922 176.300 0.106 0.000 1.218 190 D CA -0.321 53.732 54.000 0.089 0.000 0.753 190 D CB 0.969 41.819 40.800 0.084 0.000 1.471 190 D HN 0.474 nan 8.370 nan 0.000 0.455 191 I N 2.127 122.743 120.570 0.077 0.000 2.436 191 I HA 0.313 4.483 4.170 0.000 0.000 0.289 191 I C -0.279 175.900 176.117 0.104 0.000 1.083 191 I CA -0.222 61.129 61.300 0.085 0.000 1.372 191 I CB 0.697 38.722 38.000 0.042 0.000 1.408 191 I HN 0.067 nan 8.210 nan 0.000 0.516 192 V N 5.238 125.259 119.914 0.179 0.000 2.577 192 V HA 0.252 4.372 4.120 0.000 0.000 0.303 192 V C -0.501 175.692 176.094 0.165 0.000 1.042 192 V CA -0.691 61.687 62.300 0.131 0.000 0.872 192 V CB 2.099 33.980 31.823 0.097 0.000 0.998 192 V HN 0.548 nan 8.190 nan 0.000 0.423 193 D N 3.759 124.198 120.400 0.066 0.000 2.456 193 D HA 0.367 5.007 4.640 0.000 0.000 0.219 193 D C 1.121 177.396 176.300 -0.042 0.000 1.126 193 D CA -0.125 53.902 54.000 0.045 0.000 0.890 193 D CB 1.137 41.930 40.800 -0.012 0.000 1.025 193 D HN 0.445 nan 8.370 nan 0.000 0.511 194 L N 2.884 124.069 121.223 -0.063 0.000 2.043 194 L HA -0.210 4.130 4.340 0.000 0.000 0.212 194 L C 2.388 179.147 176.870 -0.185 0.000 1.075 194 L CA 1.127 55.902 54.840 -0.107 0.000 0.752 194 L CB -0.283 41.724 42.059 -0.087 0.000 0.891 194 L HN 0.389 nan 8.230 nan 0.000 0.432 195 K N -0.163 120.027 120.400 -0.350 0.000 2.160 195 K HA -0.267 4.053 4.320 0.000 0.000 0.206 195 K C 2.103 178.367 176.600 -0.560 0.000 1.047 195 K CA 1.527 57.317 56.287 -0.829 0.000 0.930 195 K CB 0.059 32.105 32.500 -0.757 0.000 0.720 195 K HN 0.123 nan 8.250 nan 0.000 0.450 196 Q N -0.636 118.994 119.800 -0.284 0.000 2.432 196 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 196 Q C 1.450 177.392 176.000 -0.097 0.000 0.945 196 Q CA 0.721 56.423 55.803 -0.169 0.000 0.924 196 Q CB 0.791 29.461 28.738 -0.113 0.000 1.016 196 Q HN 0.375 nan 8.270 nan 0.000 0.503 197 V N -4.828 115.038 119.914 -0.080 0.000 3.350 197 V HA 0.383 4.503 4.120 0.000 0.000 0.246 197 V C 0.499 176.616 176.094 0.038 0.000 1.363 197 V CA -0.121 62.163 62.300 -0.027 0.000 1.162 197 V CB 0.207 32.001 31.823 -0.048 0.000 0.947 197 V HN -0.009 nan 8.190 nan 0.000 0.454 198 L N 2.001 123.268 121.223 0.073 0.000 2.332 198 L HA 0.633 4.974 4.340 0.000 0.000 0.269 198 L C -2.261 174.833 176.870 0.372 0.000 1.016 198 L CA -2.037 52.912 54.840 0.182 0.000 0.809 198 L CB 2.142 44.308 42.059 0.179 0.000 1.280 198 L HN 0.072 nan 8.230 nan 0.000 0.447 199 P HA 0.172 nan 4.420 nan 0.000 0.282 199 P C -0.133 177.314 177.300 0.246 0.000 1.287 199 P CA -0.407 62.880 63.100 0.311 0.000 0.792 199 P CB 1.021 32.792 31.700 0.118 0.000 1.163 200 E N -0.618 119.432 120.200 -0.249 0.000 2.051 200 E HA -0.041 4.309 4.350 0.000 0.000 0.192 200 E C 0.364 176.844 176.600 -0.199 0.000 0.991 200 E CA 1.170 57.188 56.400 -0.637 0.000 0.799 200 E CB -0.107 29.144 29.700 -0.748 0.000 0.748 200 E HN 0.325 nan 8.360 nan 0.000 0.449 201 S N 0.008 115.642 115.700 -0.109 0.000 2.525 201 S HA 0.431 4.901 4.470 0.000 0.000 0.290 201 S C -0.322 174.267 174.600 -0.018 0.000 1.152 201 S CA -0.820 57.350 58.200 -0.049 0.000 1.072 201 S CB 1.802 64.964 63.200 -0.063 0.000 1.027 201 S HN 0.152 nan 8.310 nan 0.000 0.500 202 V N 1.039 120.943 119.914 -0.017 0.000 3.165 202 V HA 0.681 4.801 4.120 0.000 0.000 0.309 202 V C -1.005 175.031 176.094 -0.096 0.000 1.267 202 V CA -1.134 61.139 62.300 -0.045 0.000 1.067 202 V CB 1.779 33.587 31.823 -0.025 0.000 1.082 202 V HN 0.808 nan 8.190 nan 0.000 0.451 203 N N -0.582 118.019 118.700 -0.166 0.000 2.269 203 N HA 0.792 5.532 4.740 0.000 0.000 0.304 203 N C -1.223 174.050 175.510 -0.396 0.000 1.072 203 N CA -0.701 52.214 53.050 -0.224 0.000 0.802 203 N CB 2.508 40.864 38.487 -0.219 0.000 1.348 203 N HN 0.913 nan 8.380 nan 0.000 0.484 204 V N -1.056 118.633 119.914 -0.375 0.000 2.680 204 V HA 1.050 5.170 4.120 0.000 0.000 0.309 204 V C 0.306 176.156 176.094 -0.407 0.000 1.052 204 V CA -0.426 61.548 62.300 -0.543 0.000 0.908 204 V CB 1.039 32.623 31.823 -0.398 0.000 1.001 204 V HN 0.830 nan 8.190 nan 0.000 0.431 205 G N 1.980 110.261 108.800 -0.866 0.000 2.341 205 G HA2 0.624 4.584 3.960 0.000 0.000 0.299 205 G HA3 0.624 4.584 3.960 0.000 0.000 0.299 205 G C -1.927 172.403 174.900 -0.949 0.000 1.274 205 G CA -0.681 44.004 45.100 -0.691 0.000 0.853 205 G HN 0.705 nan 8.290 nan 0.000 0.493 206 F N -0.380 119.437 119.950 -0.222 0.000 2.639 206 F HA 0.888 5.415 4.527 0.000 0.000 0.339 206 F C 0.565 176.394 175.800 0.047 0.000 1.071 206 F CA -0.849 57.089 58.000 -0.103 0.000 0.994 206 F CB 2.519 41.332 39.000 -0.311 0.000 1.341 206 F HN 0.558 nan 8.300 nan 0.000 0.498 207 S N 0.062 115.850 115.700 0.147 0.000 2.535 207 S HA 0.858 5.328 4.470 0.000 0.000 0.272 207 S C -1.660 172.901 174.600 -0.066 0.000 1.149 207 S CA -0.361 57.824 58.200 -0.025 0.000 0.888 207 S CB 1.385 64.436 63.200 -0.248 0.000 1.110 207 S HN 1.049 nan 8.310 nan 0.000 0.463 208 A N 1.859 124.627 122.820 -0.085 0.000 2.587 208 A HA 1.009 5.329 4.320 0.000 0.000 0.293 208 A C -1.001 176.500 177.584 -0.139 0.000 1.087 208 A CA -0.229 51.689 52.037 -0.197 0.000 0.692 208 A CB 1.540 20.349 19.000 -0.318 0.000 1.291 208 A HN 1.700 nan 8.150 nan 0.000 0.407 209 A N 0.451 123.158 122.820 -0.189 0.000 2.520 209 A HA 0.839 5.159 4.320 0.000 0.000 0.298 209 A C -0.059 177.551 177.584 0.043 0.000 1.051 209 A CA 0.170 52.177 52.037 -0.049 0.000 0.690 209 A CB 0.915 19.895 19.000 -0.034 0.000 1.281 209 A HN 1.946 nan 8.150 nan 0.000 0.402 210 T N -0.440 114.180 114.554 0.111 0.000 2.880 210 T HA 0.689 5.039 4.350 0.000 0.000 0.279 210 T C 0.872 175.605 174.700 0.055 0.000 0.990 210 T CA -0.027 62.178 62.100 0.174 0.000 0.938 210 T CB 0.762 69.751 68.868 0.202 0.000 1.206 210 T HN 1.711 nan 8.240 nan 0.000 0.573 211 G N 0.106 108.959 108.800 0.088 0.000 2.321 211 G HA2 0.274 4.234 3.960 0.000 0.000 0.237 211 G HA3 0.274 4.234 3.960 0.000 0.000 0.237 211 G C -0.393 174.485 174.900 -0.037 0.000 1.282 211 G CA -0.267 44.843 45.100 0.016 0.000 0.886 211 G HN 0.882 nan 8.290 nan 0.000 0.528 212 D N 2.073 122.386 120.400 -0.145 0.000 2.302 212 D HA 0.297 4.937 4.640 0.000 0.000 0.248 212 D C -1.062 175.082 176.300 -0.260 0.000 1.094 212 D CA -1.536 52.330 54.000 -0.223 0.000 0.897 212 D CB 1.538 42.231 40.800 -0.177 0.000 1.200 212 D HN 0.054 nan 8.370 nan 0.000 0.429 213 P HA -0.167 nan 4.420 nan 0.000 0.217 213 P C 0.649 177.895 177.300 -0.090 0.000 1.151 213 P CA 1.106 63.815 63.100 -0.651 0.000 0.849 213 P CB -0.007 31.310 31.700 -0.639 0.000 0.787 214 S N -1.678 113.969 115.700 -0.088 0.000 2.894 214 S HA 0.114 4.584 4.470 0.000 0.000 0.231 214 S C 1.451 176.069 174.600 0.030 0.000 0.971 214 S CA 0.634 58.827 58.200 -0.011 0.000 1.005 214 S CB -1.365 61.819 63.200 -0.027 0.000 0.799 214 S HN 0.236 nan 8.310 nan 0.000 0.527 215 G N 0.260 109.112 108.800 0.087 0.000 3.215 215 G HA2 0.313 4.273 3.960 0.000 0.000 0.236 215 G HA3 0.313 4.273 3.960 0.000 0.000 0.236 215 G C 0.517 175.525 174.900 0.180 0.000 1.029 215 G CA -0.167 45.001 45.100 0.113 0.000 0.909 215 G HN 0.447 nan 8.290 nan 0.000 0.543 216 K N -1.336 119.218 120.400 0.257 0.000 3.507 216 K HA -0.198 4.122 4.320 0.000 0.000 0.287 216 K C 0.170 176.843 176.600 0.121 0.000 0.922 216 K CA 1.531 57.954 56.287 0.226 0.000 1.216 216 K CB -0.994 31.570 32.500 0.106 0.000 1.428 216 K HN 0.317 nan 8.250 nan 0.000 0.453 217 Q N 1.503 121.377 119.800 0.125 0.000 2.359 217 Q HA 0.066 4.406 4.340 0.000 0.000 0.249 217 Q C 0.751 176.714 176.000 -0.062 0.000 1.181 217 Q CA 0.588 56.379 55.803 -0.020 0.000 0.897 217 Q CB 0.910 29.613 28.738 -0.058 0.000 1.424 217 Q HN 0.257 nan 8.270 nan 0.000 0.478 218 R N 2.421 122.642 120.500 -0.466 0.000 2.285 218 R HA -0.067 4.273 4.340 0.000 0.000 0.213 218 R C 0.305 176.409 176.300 -0.327 0.000 1.068 218 R CA 0.719 56.268 56.100 -0.917 0.000 1.004 218 R CB 0.449 30.055 30.300 -1.157 0.000 0.873 218 R HN 0.343 nan 8.270 nan 0.000 0.467 219 N N -0.072 118.541 118.700 -0.146 0.000 2.336 219 N HA 0.080 4.820 4.740 0.000 0.000 0.189 219 N C -0.606 175.014 175.510 0.184 0.000 1.113 219 N CA 0.375 53.466 53.050 0.069 0.000 0.858 219 N CB 0.995 39.461 38.487 -0.035 0.000 0.970 219 N HN 0.130 nan 8.380 nan 0.000 0.471 220 A N 0.425 123.345 122.820 0.167 0.000 2.981 220 A HA 0.375 4.695 4.320 0.000 0.000 0.280 220 A C 0.435 178.150 177.584 0.218 0.000 1.743 220 A CA 0.158 52.335 52.037 0.234 0.000 1.430 220 A CB -0.495 18.649 19.000 0.240 0.000 1.085 220 A HN 0.062 nan 8.150 nan 0.000 0.597 221 T N 0.323 114.993 114.554 0.194 0.000 2.769 221 T HA 0.637 4.988 4.350 0.000 0.000 0.306 221 T C -1.399 173.313 174.700 0.019 0.000 1.400 221 T CA -0.015 62.172 62.100 0.145 0.000 1.007 221 T CB 1.351 70.329 68.868 0.183 0.000 1.392 221 T HN 0.890 nan 8.240 nan 0.000 0.500 222 E N -0.229 119.929 120.200 -0.070 0.000 2.427 222 E HA 0.475 4.825 4.350 0.000 0.000 0.279 222 E C -1.281 175.105 176.600 -0.356 0.000 1.120 222 E CA -1.060 55.211 56.400 -0.215 0.000 0.869 222 E CB 0.566 30.149 29.700 -0.196 0.000 1.393 222 E HN 0.703 nan 8.360 nan 0.000 0.443 223 T N -1.553 112.790 114.554 -0.351 0.000 2.881 223 T HA 0.550 4.900 4.350 0.000 0.000 0.278 223 T C -0.419 173.971 174.700 -0.517 0.000 0.982 223 T CA -0.564 61.356 62.100 -0.300 0.000 0.989 223 T CB 0.701 69.491 68.868 -0.130 0.000 1.058 223 T HN 0.582 nan 8.240 nan 0.000 0.529 224 H N -0.306 118.781 119.070 0.029 0.000 2.596 224 H HA 0.339 4.895 4.556 0.000 0.000 0.240 224 H C -1.121 174.200 175.328 -0.013 0.000 1.406 224 H CA -0.807 55.253 56.048 0.020 0.000 1.504 224 H CB 0.272 30.035 29.762 0.002 0.000 1.688 224 H HN 0.539 nan 8.280 nan 0.000 0.546 225 D N 1.810 122.269 120.400 0.099 0.000 2.225 225 D HA 0.307 4.947 4.640 0.000 0.000 0.249 225 D C 0.104 176.436 176.300 0.054 0.000 1.052 225 D CA -0.195 53.835 54.000 0.051 0.000 0.909 225 D CB 2.356 43.191 40.800 0.058 0.000 1.186 225 D HN 0.372 nan 8.370 nan 0.000 0.431 226 I N 2.766 123.313 120.570 -0.038 0.000 2.448 226 I HA -0.014 4.156 4.170 0.000 0.000 0.281 226 I C 0.800 177.035 176.117 0.196 0.000 1.027 226 I CA -0.479 60.796 61.300 -0.042 0.000 1.111 226 I CB 1.612 39.319 38.000 -0.489 0.000 1.236 226 I HN 0.116 nan 8.210 nan 0.000 0.452 227 L N 3.814 125.177 121.223 0.233 0.000 2.131 227 L HA 0.127 4.467 4.340 0.000 0.000 0.206 227 L C 0.951 177.985 176.870 0.273 0.000 1.087 227 L CA 0.955 55.939 54.840 0.239 0.000 0.767 227 L CB -1.586 40.546 42.059 0.123 0.000 0.917 227 L HN 0.681 nan 8.230 nan 0.000 0.441 228 S N -3.533 112.366 115.700 0.333 0.000 2.588 228 S HA 0.557 5.027 4.470 0.000 0.000 0.269 228 S C -1.957 172.997 174.600 0.590 0.000 1.157 228 S CA -0.790 57.567 58.200 0.261 0.000 0.824 228 S CB 2.382 65.673 63.200 0.153 0.000 1.126 228 S HN 0.131 nan 8.310 nan 0.000 0.464 229 W N 2.026 123.547 121.300 0.367 0.000 3.775 229 W HA 0.622 5.282 4.660 0.000 0.000 0.315 229 W C -1.456 175.309 176.519 0.411 0.000 1.169 229 W CA -0.387 57.296 57.345 0.563 0.000 1.266 229 W CB 1.372 31.368 29.460 0.894 0.000 1.269 229 W HN 1.195 nan 8.180 nan 0.000 0.471 230 S N 4.796 120.694 115.700 0.329 0.000 2.513 230 S HA 0.882 5.352 4.470 0.000 0.000 0.299 230 S C -1.509 172.907 174.600 -0.307 0.000 1.087 230 S CA -0.569 57.548 58.200 -0.139 0.000 1.012 230 S CB 2.538 65.696 63.200 -0.070 0.000 1.044 230 S HN 0.535 nan 8.310 nan 0.000 0.485 231 F N 1.163 120.496 119.950 -1.029 0.000 2.601 231 F HA 0.752 5.280 4.527 0.000 0.000 0.309 231 F C -0.715 174.641 175.800 -0.741 0.000 1.089 231 F CA -0.112 57.309 58.000 -0.964 0.000 0.940 231 F CB 2.238 40.256 39.000 -1.635 0.000 1.273 231 F HN 0.802 nan 8.300 nan 0.000 0.450 232 S N 3.604 118.669 115.700 -1.058 0.000 2.603 232 S HA 0.868 5.338 4.470 0.000 0.000 0.274 232 S C -1.659 172.569 174.600 -0.620 0.000 1.168 232 S CA -0.112 57.721 58.200 -0.612 0.000 0.963 232 S CB 1.037 64.032 63.200 -0.343 0.000 1.078 232 S HN 1.199 nan 8.310 nan 0.000 0.477 233 A N 2.900 125.549 122.820 -0.286 0.000 2.435 233 A HA 0.900 5.220 4.320 0.000 0.000 0.304 233 A C -0.725 176.887 177.584 0.046 0.000 1.064 233 A CA -0.634 51.380 52.037 -0.038 0.000 0.727 233 A CB 2.040 21.131 19.000 0.151 0.000 1.284 233 A HN 0.683 nan 8.150 nan 0.000 0.415 234 S N 1.045 116.797 115.700 0.086 0.000 2.647 234 S HA 0.559 5.029 4.470 0.000 0.000 0.300 234 S C -1.202 173.460 174.600 0.105 0.000 1.129 234 S CA -0.352 57.892 58.200 0.073 0.000 1.029 234 S CB 0.974 64.196 63.200 0.036 0.000 1.007 234 S HN 0.609 nan 8.310 nan 0.000 0.484 235 L N 6.016 127.299 121.223 0.100 0.000 2.298 235 L HA 0.442 4.782 4.340 0.000 0.000 0.284 235 L C -1.422 175.495 176.870 0.078 0.000 1.013 235 L CA -2.313 52.593 54.840 0.109 0.000 0.824 235 L CB 2.229 44.356 42.059 0.113 0.000 1.221 235 L HN 0.471 nan 8.230 nan 0.000 0.418 236 P HA -0.056 nan 4.420 nan 0.000 0.215 236 P C 0.641 177.972 177.300 0.051 0.000 1.157 236 P CA 0.668 63.801 63.100 0.054 0.000 0.863 236 P CB 0.370 32.101 31.700 0.051 0.000 0.787 237 G N 0.000 108.837 108.800 0.062 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 45.131 45.100 0.052 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925