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_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 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.316 56.287 0.049 0.000 0.838 1 K CB 0.000 32.533 32.500 0.055 0.000 1.064 2 T N 2.042 116.629 114.554 0.056 0.000 2.971 2 T HA 0.742 5.092 4.350 0.000 0.000 0.304 2 T C -1.099 173.645 174.700 0.073 0.000 1.038 2 T CA -0.521 61.615 62.100 0.059 0.000 1.007 2 T CB 0.792 69.681 68.868 0.035 0.000 1.055 2 T HN 0.757 nan 8.240 nan 0.000 0.451 3 I N 3.168 123.799 120.570 0.102 0.000 2.608 3 I HA 0.807 4.977 4.170 0.000 0.000 0.295 3 I C -0.855 175.340 176.117 0.130 0.000 1.049 3 I CA -0.247 61.135 61.300 0.137 0.000 1.063 3 I CB 1.519 39.636 38.000 0.194 0.000 1.248 3 I HN 0.799 nan 8.210 nan 0.000 0.424 4 S N 6.047 121.817 115.700 0.117 0.000 2.567 4 S HA 0.755 5.226 4.470 0.000 0.000 0.270 4 S C -1.152 173.480 174.600 0.052 0.000 1.152 4 S CA -0.707 57.497 58.200 0.007 0.000 0.835 4 S CB 1.728 64.883 63.200 -0.076 0.000 1.115 4 S HN 0.752 nan 8.310 nan 0.000 0.459 5 F N -0.483 119.319 119.950 -0.246 0.000 2.668 5 F HA 0.879 5.406 4.527 0.000 0.000 0.309 5 F C -1.162 174.394 175.800 -0.407 0.000 1.117 5 F CA -0.852 56.919 58.000 -0.381 0.000 0.951 5 F CB 1.230 39.888 39.000 -0.570 0.000 1.323 5 F HN 0.844 nan 8.300 nan 0.000 0.451 6 N N 0.440 118.965 118.700 -0.292 0.000 2.264 6 N HA 0.671 5.411 4.740 0.000 0.000 0.288 6 N C -2.405 172.860 175.510 -0.407 0.000 1.094 6 N CA -0.532 52.356 53.050 -0.270 0.000 0.817 6 N CB 1.803 40.189 38.487 -0.169 0.000 1.604 6 N HN 0.624 nan 8.380 nan 0.000 0.473 7 F N 1.883 121.818 119.950 -0.024 0.000 2.577 7 F HA 0.427 4.954 4.527 0.000 0.000 0.344 7 F C 1.046 176.703 175.800 -0.239 0.000 1.145 7 F CA -0.687 57.206 58.000 -0.177 0.000 0.996 7 F CB 1.549 40.347 39.000 -0.336 0.000 1.248 7 F HN 0.591 nan 8.300 nan 0.000 0.447 8 N N 1.581 120.253 118.700 -0.048 0.000 2.446 8 N HA -0.026 4.714 4.740 0.000 0.000 0.179 8 N C 0.060 175.496 175.510 -0.123 0.000 1.054 8 N CA 0.224 53.237 53.050 -0.062 0.000 0.905 8 N CB 0.319 38.779 38.487 -0.045 0.000 0.973 8 N HN 0.560 nan 8.380 nan 0.000 0.448 9 Q N -0.342 119.310 119.800 -0.247 0.000 2.829 9 Q HA 0.198 4.538 4.340 0.000 0.000 0.296 9 Q C -1.939 173.774 176.000 -0.479 0.000 0.893 9 Q CA -0.605 55.027 55.803 -0.285 0.000 0.772 9 Q CB 0.546 29.197 28.738 -0.146 0.000 1.489 9 Q HN -0.103 nan 8.270 nan 0.000 0.420 10 F N 1.025 120.943 119.950 -0.053 0.000 2.458 10 F HA 0.498 5.025 4.527 0.000 0.000 0.336 10 F C 0.272 176.037 175.800 -0.058 0.000 1.114 10 F CA -0.506 57.451 58.000 -0.072 0.000 0.987 10 F CB 1.358 40.315 39.000 -0.072 0.000 1.130 10 F HN 0.371 nan 8.300 nan 0.000 0.458 11 H N 1.288 120.516 119.070 0.264 0.000 2.467 11 H HA 0.203 4.759 4.556 0.000 0.000 0.331 11 H C -0.384 175.027 175.328 0.138 0.000 1.120 11 H CA -0.694 55.456 56.048 0.171 0.000 1.270 11 H CB 1.539 31.389 29.762 0.148 0.000 1.466 11 H HN 0.522 nan 8.280 nan 0.000 0.504 12 Q N 1.590 121.541 119.800 0.251 0.000 2.286 12 Q HA -0.043 4.298 4.340 0.000 0.000 0.290 12 Q C -0.328 175.745 176.000 0.121 0.000 1.049 12 Q CA 0.324 56.212 55.803 0.142 0.000 0.923 12 Q CB -0.011 28.786 28.738 0.098 0.000 1.183 12 Q HN 0.699 nan 8.270 nan 0.000 0.383 13 N N 1.277 120.032 118.700 0.091 0.000 2.783 13 N HA -0.221 4.519 4.740 0.000 0.000 0.247 13 N C -1.504 174.066 175.510 0.100 0.000 1.089 13 N CA 0.986 54.079 53.050 0.072 0.000 0.690 13 N CB -1.054 37.462 38.487 0.049 0.000 0.991 13 N HN 0.699 nan 8.380 nan 0.000 0.552 14 E N 0.889 121.172 120.200 0.140 0.000 2.417 14 E HA 0.002 4.352 4.350 0.000 0.000 0.261 14 E C 1.050 177.723 176.600 0.122 0.000 1.000 14 E CA 0.246 56.759 56.400 0.188 0.000 0.919 14 E CB 0.630 30.473 29.700 0.238 0.000 0.955 14 E HN 0.369 nan 8.360 nan 0.000 0.455 15 E N 3.025 123.295 120.200 0.116 0.000 2.285 15 E HA -0.150 4.200 4.350 0.000 0.000 0.194 15 E C 0.532 177.144 176.600 0.020 0.000 0.997 15 E CA 0.526 56.959 56.400 0.055 0.000 0.845 15 E CB 0.318 30.044 29.700 0.043 0.000 0.782 15 E HN 0.512 nan 8.360 nan 0.000 0.491 16 Q N 0.056 119.900 119.800 0.073 0.000 2.246 16 Q HA 0.256 4.597 4.340 0.000 0.000 0.202 16 Q C -0.073 175.895 176.000 -0.052 0.000 0.883 16 Q CA 0.090 55.871 55.803 -0.036 0.000 0.952 16 Q CB 0.796 29.555 28.738 0.036 0.000 1.078 16 Q HN 0.297 nan 8.270 nan 0.000 0.493 17 L N 0.014 121.253 121.223 0.026 0.000 2.303 17 L HA 0.500 4.840 4.340 0.000 0.000 0.266 17 L C 0.182 177.039 176.870 -0.022 0.000 1.011 17 L CA -0.767 54.089 54.840 0.026 0.000 0.818 17 L CB 1.547 43.622 42.059 0.027 0.000 1.326 17 L HN -0.332 nan 8.230 nan 0.000 0.435 18 K N 2.703 123.094 120.400 -0.015 0.000 2.575 18 K HA 0.392 4.712 4.320 0.000 0.000 0.236 18 K C -1.418 175.174 176.600 -0.013 0.000 0.976 18 K CA -0.717 55.555 56.287 -0.026 0.000 0.985 18 K CB 1.296 33.774 32.500 -0.037 0.000 1.198 18 K HN 0.256 nan 8.250 nan 0.000 0.464 19 L N 2.660 123.871 121.223 -0.020 0.000 2.326 19 L HA 0.328 4.668 4.340 0.000 0.000 0.278 19 L C 0.366 177.226 176.870 -0.016 0.000 1.092 19 L CA 0.240 55.066 54.840 -0.024 0.000 0.810 19 L CB 0.990 43.029 42.059 -0.033 0.000 1.153 19 L HN 0.384 nan 8.230 nan 0.000 0.439 20 Q N 3.587 123.380 119.800 -0.012 0.000 2.372 20 Q HA 0.614 4.954 4.340 0.000 0.000 0.273 20 Q C -0.360 175.632 176.000 -0.013 0.000 1.078 20 Q CA -0.976 54.821 55.803 -0.011 0.000 0.806 20 Q CB 2.591 31.326 28.738 -0.005 0.000 1.332 20 Q HN 0.430 nan 8.270 nan 0.000 0.435 21 R N 0.700 121.191 120.500 -0.015 0.000 3.878 21 R HA -0.222 4.118 4.340 0.000 0.000 0.446 21 R C 0.379 176.673 176.300 -0.010 0.000 0.241 21 R CA 1.532 57.623 56.100 -0.015 0.000 1.411 21 R CB -1.451 28.838 30.300 -0.018 0.000 1.019 21 R HN 0.856 nan 8.270 nan 0.000 0.555 22 D N 1.326 121.722 120.400 -0.007 0.000 2.354 22 D HA 0.047 4.687 4.640 0.000 0.000 0.216 22 D C 0.590 176.889 176.300 -0.002 0.000 0.970 22 D CA 1.317 55.318 54.000 0.001 0.000 0.905 22 D CB -0.334 40.473 40.800 0.012 0.000 0.903 22 D HN 0.578 nan 8.370 nan 0.000 0.508 23 A N 1.146 123.959 122.820 -0.012 0.000 2.546 23 A HA 0.291 4.611 4.320 0.000 0.000 0.243 23 A C 0.703 178.267 177.584 -0.033 0.000 1.063 23 A CA 0.136 52.156 52.037 -0.029 0.000 0.757 23 A CB -0.036 18.941 19.000 -0.039 0.000 0.991 23 A HN 0.306 nan 8.150 nan 0.000 0.503 24 R N 1.555 122.029 120.500 -0.043 0.000 2.692 24 R HA 0.649 4.989 4.340 0.000 0.000 0.269 24 R C -1.850 174.421 176.300 -0.047 0.000 1.030 24 R CA -0.909 55.171 56.100 -0.034 0.000 0.882 24 R CB 0.957 31.251 30.300 -0.009 0.000 1.250 24 R HN 0.442 nan 8.270 nan 0.000 0.465 25 I N 3.058 123.612 120.570 -0.027 0.000 2.315 25 I HA 0.196 4.366 4.170 0.000 0.000 0.291 25 I C 0.630 176.765 176.117 0.031 0.000 1.006 25 I CA -0.707 60.589 61.300 -0.006 0.000 1.265 25 I CB 1.787 39.805 38.000 0.031 0.000 1.387 25 I HN 0.847 nan 8.210 nan 0.000 0.475 26 S N 3.653 119.375 115.700 0.037 0.000 2.589 26 S HA 0.069 4.539 4.470 0.000 0.000 0.265 26 S C 1.357 175.996 174.600 0.065 0.000 1.342 26 S CA -0.091 58.136 58.200 0.045 0.000 1.005 26 S CB 1.328 64.553 63.200 0.042 0.000 0.909 26 S HN 0.753 nan 8.310 nan 0.000 0.555 27 S N 1.338 117.072 115.700 0.058 0.000 2.368 27 S HA -0.206 4.264 4.470 0.000 0.000 0.225 27 S C 1.386 176.032 174.600 0.076 0.000 1.030 27 S CA 1.038 59.277 58.200 0.065 0.000 0.999 27 S CB -1.068 62.161 63.200 0.049 0.000 0.844 27 S HN 0.941 nan 8.310 nan 0.000 0.459 28 N N 1.150 119.890 118.700 0.067 0.000 2.413 28 N HA 0.053 4.793 4.740 0.000 0.000 0.207 28 N C -0.355 175.205 175.510 0.084 0.000 1.206 28 N CA 0.694 53.785 53.050 0.069 0.000 0.832 28 N CB -0.389 38.130 38.487 0.053 0.000 1.037 28 N HN 0.347 nan 8.380 nan 0.000 0.467 29 S N -1.825 113.939 115.700 0.106 0.000 3.593 29 S HA -0.150 4.320 4.470 0.000 0.000 0.301 29 S C 0.062 174.766 174.600 0.173 0.000 1.209 29 S CA 0.760 59.041 58.200 0.134 0.000 0.878 29 S CB -2.492 60.768 63.200 0.100 0.000 1.000 29 S HN 0.710 nan 8.310 nan 0.000 0.578 30 V N -0.594 119.405 119.914 0.141 0.000 2.732 30 V HA 0.868 4.988 4.120 0.000 0.000 0.310 30 V C 0.044 176.185 176.094 0.078 0.000 1.053 30 V CA -1.185 61.209 62.300 0.156 0.000 0.957 30 V CB 1.845 33.725 31.823 0.094 0.000 1.018 30 V HN 0.310 nan 8.190 nan 0.000 0.452 31 L N 4.364 125.577 121.223 -0.017 0.000 2.261 31 L HA 0.537 4.877 4.340 0.000 0.000 0.289 31 L C 0.110 176.883 176.870 -0.162 0.000 1.059 31 L CA 0.306 54.984 54.840 -0.270 0.000 0.816 31 L CB 0.346 41.927 42.059 -0.798 0.000 1.191 31 L HN 0.850 nan 8.230 nan 0.000 0.431 32 E N 5.904 126.046 120.200 -0.097 0.000 2.046 32 E HA 0.161 4.512 4.350 0.000 0.000 0.279 32 E C 0.688 177.262 176.600 -0.043 0.000 0.989 32 E CA -0.234 56.140 56.400 -0.043 0.000 0.798 32 E CB 1.233 30.928 29.700 -0.009 0.000 1.086 32 E HN 0.716 nan 8.360 nan 0.000 0.399 33 L N 1.773 122.979 121.223 -0.029 0.000 2.056 33 L HA -0.065 4.275 4.340 0.000 0.000 0.207 33 L C 1.523 178.412 176.870 0.031 0.000 1.078 33 L CA 1.053 55.883 54.840 -0.017 0.000 0.749 33 L CB -0.394 41.653 42.059 -0.020 0.000 0.901 33 L HN 0.506 nan 8.230 nan 0.000 0.433 34 T N -2.800 111.813 114.554 0.098 0.000 2.945 34 T HA 0.278 4.628 4.350 0.000 0.000 0.286 34 T C -0.197 174.552 174.700 0.082 0.000 1.025 34 T CA -0.908 61.262 62.100 0.116 0.000 1.039 34 T CB 2.170 71.188 68.868 0.249 0.000 1.068 34 T HN -0.065 nan 8.240 nan 0.000 0.497 35 K N 0.405 120.849 120.400 0.073 0.000 2.485 35 K HA 0.372 4.692 4.320 0.000 0.000 0.277 35 K C -1.076 175.564 176.600 0.067 0.000 0.990 35 K CA -0.341 55.983 56.287 0.062 0.000 0.994 35 K CB 0.378 32.918 32.500 0.067 0.000 0.906 35 K HN 0.521 nan 8.250 nan 0.000 0.488 36 V N 5.541 125.486 119.914 0.051 0.000 2.653 36 V HA 0.325 4.445 4.120 0.000 0.000 0.298 36 V C -1.443 174.675 176.094 0.041 0.000 1.097 36 V CA -0.674 61.653 62.300 0.044 0.000 0.908 36 V CB 1.706 33.544 31.823 0.025 0.000 1.024 36 V HN 0.538 nan 8.190 nan 0.000 0.435 37 V N 3.132 123.074 119.914 0.047 0.000 2.487 37 V HA 0.865 4.985 4.120 0.000 0.000 0.298 37 V C 0.362 176.478 176.094 0.037 0.000 1.028 37 V CA 0.316 62.641 62.300 0.041 0.000 0.860 37 V CB 0.856 32.706 31.823 0.046 0.000 0.991 37 V HN 2.331 nan 8.190 nan 0.000 0.427 38 N N 2.069 120.786 118.700 0.028 0.000 2.776 38 N HA 0.072 4.813 4.740 0.000 0.000 0.249 38 N C 2.042 177.565 175.510 0.021 0.000 1.111 38 N CA 1.567 54.631 53.050 0.024 0.000 0.711 38 N CB -1.659 36.844 38.487 0.026 0.000 1.065 38 N HN 2.927 nan 8.380 nan 0.000 0.556 39 G N -3.489 105.321 108.800 0.017 0.000 2.184 39 G HA2 0.094 4.054 3.960 0.000 0.000 0.264 39 G HA3 0.094 4.054 3.960 0.000 0.000 0.264 39 G C 0.240 175.138 174.900 -0.002 0.000 0.975 39 G CA 1.002 46.106 45.100 0.005 0.000 0.642 39 G HN 1.902 nan 8.290 nan 0.000 0.536 40 V N 2.257 122.183 119.914 0.019 0.000 2.495 40 V HA 0.580 4.700 4.120 0.000 0.000 0.298 40 V C -1.804 174.320 176.094 0.050 0.000 1.031 40 V CA -1.785 60.533 62.300 0.031 0.000 0.871 40 V CB 2.236 34.117 31.823 0.095 0.000 0.988 40 V HN 0.167 nan 8.190 nan 0.000 0.432 41 P HA 0.215 nan 4.420 nan 0.000 0.276 41 P C -0.290 177.101 177.300 0.153 0.000 1.230 41 P CA 0.088 63.225 63.100 0.061 0.000 0.776 41 P CB 0.911 32.607 31.700 -0.007 0.000 0.888 42 T N 3.604 118.253 114.554 0.159 0.000 2.934 42 T HA 0.412 4.762 4.350 0.000 0.000 0.283 42 T C 0.099 174.986 174.700 0.311 0.000 1.005 42 T CA -0.258 61.977 62.100 0.226 0.000 1.041 42 T CB 0.467 69.458 68.868 0.205 0.000 1.042 42 T HN 0.461 nan 8.240 nan 0.000 0.505 43 W N 1.760 123.082 121.300 0.037 0.000 2.116 43 W HA 0.422 5.082 4.660 0.000 0.000 0.374 43 W C 0.308 176.831 176.519 0.008 0.000 1.445 43 W CA -1.557 55.797 57.345 0.015 0.000 1.582 43 W CB -1.152 28.299 29.460 -0.016 0.000 1.263 43 W HN 0.723 nan 8.180 nan 0.000 0.683 44 N N 0.049 118.587 118.700 -0.271 0.000 2.727 44 N HA -0.243 4.497 4.740 0.000 0.000 0.249 44 N C -1.224 174.189 175.510 -0.161 0.000 1.048 44 N CA 1.253 54.046 53.050 -0.428 0.000 0.714 44 N CB -1.268 36.709 38.487 -0.850 0.000 0.959 44 N HN 0.689 nan 8.380 nan 0.000 0.544 45 S N -0.809 114.866 115.700 -0.043 0.000 2.568 45 S HA 0.848 5.318 4.470 0.000 0.000 0.302 45 S C -0.794 173.807 174.600 0.001 0.000 1.082 45 S CA 0.128 58.330 58.200 0.003 0.000 1.009 45 S CB 1.556 64.796 63.200 0.066 0.000 1.069 45 S HN 0.260 nan 8.310 nan 0.000 0.500 46 T N 2.151 116.702 114.554 -0.004 0.000 3.295 46 T HA 0.658 5.008 4.350 0.000 0.000 0.331 46 T C -0.497 174.196 174.700 -0.011 0.000 1.142 46 T CA -0.674 61.418 62.100 -0.012 0.000 1.078 46 T CB 1.368 70.219 68.868 -0.029 0.000 1.150 46 T HN 0.907 nan 8.240 nan 0.000 0.465 47 G N 2.041 110.833 108.800 -0.012 0.000 2.696 47 G HA2 0.776 4.736 3.960 0.000 0.000 0.295 47 G HA3 0.776 4.736 3.960 0.000 0.000 0.295 47 G C -1.574 173.320 174.900 -0.010 0.000 1.398 47 G CA -0.916 44.177 45.100 -0.012 0.000 0.920 47 G HN 0.637 nan 8.290 nan 0.000 0.492 48 R N -0.591 119.911 120.500 0.003 0.000 2.867 48 R HA 0.836 5.176 4.340 0.000 0.000 0.268 48 R C -0.955 175.371 176.300 0.044 0.000 1.014 48 R CA -0.893 55.236 56.100 0.048 0.000 0.946 48 R CB 2.638 32.978 30.300 0.067 0.000 1.208 48 R HN 0.814 nan 8.270 nan 0.000 0.477 49 A N 2.243 125.113 122.820 0.083 0.000 2.402 49 A HA 0.565 4.885 4.320 0.000 0.000 0.291 49 A C -1.427 176.207 177.584 0.084 0.000 1.051 49 A CA -0.648 51.416 52.037 0.046 0.000 0.716 49 A CB 1.010 19.998 19.000 -0.021 0.000 1.223 49 A HN 0.315 nan 8.150 nan 0.000 0.425 50 L N 1.485 122.754 121.223 0.077 0.000 2.333 50 L HA 0.432 4.772 4.340 0.000 0.000 0.269 50 L C -0.401 176.562 176.870 0.156 0.000 1.010 50 L CA -0.650 54.231 54.840 0.069 0.000 0.818 50 L CB 1.253 43.313 42.059 0.002 0.000 1.306 50 L HN 0.795 nan 8.230 nan 0.000 0.430 51 Y N 1.221 121.555 120.300 0.056 0.000 2.436 51 Y HA 0.296 4.846 4.550 0.000 0.000 0.336 51 Y C 1.262 177.075 175.900 -0.144 0.000 1.049 51 Y CA 0.082 58.123 58.100 -0.100 0.000 1.294 51 Y CB 1.342 39.578 38.460 -0.374 0.000 1.179 51 Y HN 0.796 nan 8.280 nan 0.000 0.520 52 A N 6.088 128.542 122.820 -0.610 0.000 1.881 52 A HA -0.226 4.094 4.320 0.000 0.000 0.219 52 A C 1.096 178.409 177.584 -0.451 0.000 1.215 52 A CA 1.633 53.386 52.037 -0.474 0.000 0.648 52 A CB -0.611 18.132 19.000 -0.429 0.000 0.832 52 A HN 0.756 nan 8.150 nan 0.000 0.455 53 K N 0.564 120.559 120.400 -0.675 0.000 2.185 53 K HA 0.357 4.677 4.320 0.000 0.000 0.271 53 K C -2.602 173.934 176.600 -0.107 0.000 1.013 53 K CA -1.797 54.310 56.287 -0.299 0.000 0.943 53 K CB 0.516 32.894 32.500 -0.204 0.000 0.998 53 K HN 0.290 nan 8.250 nan 0.000 0.468 54 P HA 0.089 nan 4.420 nan 0.000 0.279 54 P C -0.763 176.557 177.300 0.033 0.000 1.252 54 P CA -0.548 62.542 63.100 -0.017 0.000 0.811 54 P CB 1.155 32.833 31.700 -0.037 0.000 1.035 55 V N -0.849 119.084 119.914 0.031 0.000 2.715 55 V HA 0.471 4.591 4.120 0.000 0.000 0.310 55 V C -0.324 175.810 176.094 0.066 0.000 1.054 55 V CA -0.943 61.400 62.300 0.073 0.000 0.928 55 V CB 1.667 33.539 31.823 0.081 0.000 1.007 55 V HN 0.492 nan 8.190 nan 0.000 0.437 56 Q N 1.698 121.551 119.800 0.087 0.000 2.360 56 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 56 Q C 0.618 176.704 176.000 0.143 0.000 0.975 56 Q CA -0.276 55.566 55.803 0.066 0.000 0.912 56 Q CB 1.845 30.602 28.738 0.032 0.000 1.212 56 Q HN 1.038 nan 8.270 nan 0.000 0.452 57 V N 2.595 122.622 119.914 0.188 0.000 3.235 57 V HA 0.235 4.355 4.120 0.000 0.000 0.259 57 V C 0.194 176.550 176.094 0.437 0.000 1.133 57 V CA 0.114 62.605 62.300 0.318 0.000 1.128 57 V CB -0.484 31.543 31.823 0.340 0.000 0.757 57 V HN 0.681 nan 8.190 nan 0.000 0.469 58 W N -0.300 121.065 121.300 0.110 0.000 3.248 58 W HA 0.656 5.316 4.660 0.000 0.000 0.311 58 W C -2.491 174.072 176.519 0.074 0.000 1.258 58 W CA -1.248 56.156 57.345 0.099 0.000 1.191 58 W CB 1.301 30.820 29.460 0.099 0.000 1.389 58 W HN 0.083 nan 8.180 nan 0.000 0.561 59 D N 1.180 121.663 120.400 0.139 0.000 2.440 59 D HA 0.313 4.953 4.640 0.000 0.000 0.239 59 D C 1.293 177.603 176.300 0.016 0.000 1.084 59 D CA -0.107 53.858 54.000 -0.057 0.000 0.843 59 D CB 2.017 42.832 40.800 0.025 0.000 1.097 59 D HN 0.370 nan 8.370 nan 0.000 0.531 60 S N 1.848 117.409 115.700 -0.231 0.000 2.400 60 S HA -0.222 4.248 4.470 0.000 0.000 0.232 60 S C 1.675 176.319 174.600 0.074 0.000 1.025 60 S CA 1.418 59.605 58.200 -0.022 0.000 0.993 60 S CB -0.523 62.583 63.200 -0.158 0.000 0.808 60 S HN 0.513 nan 8.310 nan 0.000 0.478 61 T N 2.625 117.191 114.554 0.020 0.000 2.614 61 T HA -0.106 4.244 4.350 0.000 0.000 0.263 61 T C 2.326 177.064 174.700 0.064 0.000 1.055 61 T CA 2.333 64.454 62.100 0.035 0.000 1.162 61 T CB -1.061 67.815 68.868 0.013 0.000 0.863 61 T HN 0.873 nan 8.240 nan 0.000 0.414 62 T N -1.437 113.162 114.554 0.075 0.000 3.014 62 T HA 0.331 4.681 4.350 0.000 0.000 0.263 62 T C 1.910 176.680 174.700 0.117 0.000 1.078 62 T CA 1.204 63.355 62.100 0.084 0.000 1.135 62 T CB -0.231 68.683 68.868 0.077 0.000 0.895 62 T HN 0.618 nan 8.240 nan 0.000 0.480 63 G N 1.601 110.509 108.800 0.179 0.000 2.225 63 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 63 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 63 G C -0.039 175.002 174.900 0.235 0.000 0.988 63 G CA -0.047 45.192 45.100 0.231 0.000 0.625 63 G HN 0.701 nan 8.290 nan 0.000 0.527 64 N N 0.032 118.853 118.700 0.201 0.000 2.492 64 N HA 0.388 5.128 4.740 0.000 0.000 0.260 64 N C -0.091 175.580 175.510 0.269 0.000 1.215 64 N CA 0.452 53.613 53.050 0.184 0.000 0.923 64 N CB 2.144 40.715 38.487 0.140 0.000 1.092 64 N HN 0.340 nan 8.380 nan 0.000 0.448 65 V N 1.346 121.401 119.914 0.234 0.000 2.667 65 V HA 0.729 4.849 4.120 0.000 0.000 0.308 65 V C -0.242 176.018 176.094 0.277 0.000 1.048 65 V CA -0.555 61.927 62.300 0.304 0.000 0.928 65 V CB 1.402 33.366 31.823 0.235 0.000 1.004 65 V HN 0.755 nan 8.190 nan 0.000 0.444 66 A N 4.253 127.274 122.820 0.335 0.000 2.304 66 A HA 0.765 5.085 4.320 0.000 0.000 0.271 66 A C 0.227 178.030 177.584 0.366 0.000 1.091 66 A CA -0.245 51.979 52.037 0.311 0.000 0.812 66 A CB 0.693 19.889 19.000 0.326 0.000 1.056 66 A HN 0.992 nan 8.150 nan 0.000 0.489 67 S N -0.235 115.616 115.700 0.252 0.000 2.501 67 S HA 0.786 5.257 4.470 0.000 0.000 0.301 67 S C -0.870 173.854 174.600 0.206 0.000 1.096 67 S CA -0.285 58.010 58.200 0.159 0.000 1.063 67 S CB 0.790 63.998 63.200 0.013 0.000 1.042 67 S HN 0.821 nan 8.310 nan 0.000 0.494 68 F N 0.055 120.060 119.950 0.091 0.000 2.662 68 F HA 0.803 5.330 4.527 0.000 0.000 0.312 68 F C -0.890 174.816 175.800 -0.157 0.000 1.113 68 F CA -1.015 56.917 58.000 -0.114 0.000 0.951 68 F CB 1.322 40.207 39.000 -0.192 0.000 1.344 68 F HN 0.512 nan 8.300 nan 0.000 0.462 69 E N 0.922 121.098 120.200 -0.041 0.000 2.275 69 E HA 0.520 4.870 4.350 0.000 0.000 0.270 69 E C -1.882 174.631 176.600 -0.145 0.000 0.882 69 E CA -0.616 55.728 56.400 -0.093 0.000 0.758 69 E CB 2.328 31.945 29.700 -0.139 0.000 1.195 69 E HN 0.918 nan 8.360 nan 0.000 0.419 70 T N 3.305 117.843 114.554 -0.026 0.000 2.912 70 T HA 0.604 4.954 4.350 0.000 0.000 0.299 70 T C -1.327 173.434 174.700 0.101 0.000 1.052 70 T CA -0.567 61.557 62.100 0.040 0.000 0.996 70 T CB 0.933 69.890 68.868 0.148 0.000 1.070 70 T HN 0.475 nan 8.240 nan 0.000 0.465 71 R N 2.542 123.169 120.500 0.213 0.000 2.686 71 R HA 0.779 5.119 4.340 0.000 0.000 0.283 71 R C -1.349 175.202 176.300 0.418 0.000 0.978 71 R CA -0.755 55.429 56.100 0.141 0.000 0.897 71 R CB 1.741 32.059 30.300 0.032 0.000 1.192 71 R HN 0.645 nan 8.270 nan 0.000 0.457 72 F N -2.005 118.058 119.950 0.189 0.000 2.693 72 F HA 0.653 5.180 4.527 0.000 0.000 0.309 72 F C -1.203 174.644 175.800 0.078 0.000 1.129 72 F CA -0.981 57.159 58.000 0.233 0.000 0.948 72 F CB 1.714 40.917 39.000 0.339 0.000 1.315 72 F HN 0.213 nan 8.300 nan 0.000 0.447 73 S N 1.565 117.411 115.700 0.244 0.000 2.503 73 S HA 0.834 5.304 4.470 0.000 0.000 0.301 73 S C -1.229 173.468 174.600 0.161 0.000 1.087 73 S CA -0.592 57.620 58.200 0.019 0.000 1.042 73 S CB 1.461 64.652 63.200 -0.014 0.000 1.043 73 S HN 0.728 nan 8.310 nan 0.000 0.489 74 F N -0.327 119.626 119.950 0.006 0.000 2.675 74 F HA 0.911 5.438 4.527 0.000 0.000 0.324 74 F C -0.492 175.311 175.800 0.005 0.000 1.106 74 F CA -1.116 56.887 58.000 0.005 0.000 0.970 74 F CB 1.317 40.317 39.000 0.001 0.000 1.385 74 F HN 0.443 nan 8.300 nan 0.000 0.489 75 S N 1.009 116.955 115.700 0.410 0.000 2.572 75 S HA 0.741 5.212 4.470 0.000 0.000 0.274 75 S C -1.594 173.184 174.600 0.295 0.000 1.150 75 S CA -0.559 57.806 58.200 0.274 0.000 0.944 75 S CB 0.865 64.134 63.200 0.115 0.000 1.071 75 S HN 0.673 nan 8.310 nan 0.000 0.479 76 I N 4.438 125.180 120.570 0.287 0.000 2.411 76 I HA 0.474 4.644 4.170 0.000 0.000 0.284 76 I C 0.108 176.260 176.117 0.058 0.000 1.012 76 I CA -0.577 60.809 61.300 0.143 0.000 1.119 76 I CB 1.514 39.649 38.000 0.224 0.000 1.261 76 I HN 0.418 nan 8.210 nan 0.000 0.448 77 R N 5.908 126.391 120.500 -0.029 0.000 2.294 77 R HA 0.413 4.753 4.340 0.000 0.000 0.319 77 R C -0.820 175.416 176.300 -0.106 0.000 0.984 77 R CA -0.503 55.563 56.100 -0.056 0.000 0.861 77 R CB 1.232 31.490 30.300 -0.071 0.000 1.104 77 R HN 0.598 nan 8.270 nan 0.000 0.451 78 Q N 5.238 124.980 119.800 -0.097 0.000 2.506 78 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 78 Q C -1.847 174.030 176.000 -0.205 0.000 1.060 78 Q CA -1.811 53.919 55.803 -0.122 0.000 0.826 78 Q CB 1.902 30.616 28.738 -0.039 0.000 1.169 78 Q HN 0.477 nan 8.270 nan 0.000 0.521 79 P HA -0.113 nan 4.420 nan 0.000 0.217 79 P C -0.473 176.501 177.300 -0.543 0.000 1.150 79 P CA 1.057 63.784 63.100 -0.622 0.000 0.832 79 P CB 0.309 31.348 31.700 -1.101 0.000 0.787 80 F N 0.084 120.020 119.950 -0.022 0.000 2.307 80 F HA 0.328 4.855 4.527 0.000 0.000 0.369 80 F C -1.214 174.576 175.800 -0.016 0.000 1.076 80 F CA -3.063 54.920 58.000 -0.028 0.000 1.149 80 F CB 0.157 39.127 39.000 -0.050 0.000 1.410 80 F HN -0.070 nan 8.300 nan 0.000 0.481 81 P HA -0.177 nan 4.420 nan 0.000 0.215 81 P C 0.544 177.903 177.300 0.098 0.000 1.157 81 P CA 1.377 64.527 63.100 0.083 0.000 0.874 81 P CB 0.176 31.909 31.700 0.056 0.000 0.790 82 R N 0.731 121.289 120.500 0.097 0.000 2.589 82 R HA 0.425 4.765 4.340 0.000 0.000 0.293 82 R C -1.821 174.506 176.300 0.046 0.000 0.963 82 R CA -1.690 54.459 56.100 0.081 0.000 0.905 82 R CB -0.806 29.530 30.300 0.060 0.000 1.144 82 R HN 0.139 nan 8.270 nan 0.000 0.459 83 P HA -0.039 nan 4.420 nan 0.000 0.220 83 P C -0.502 176.997 177.300 0.333 0.000 1.152 83 P CA 1.243 64.447 63.100 0.173 0.000 0.812 83 P CB 0.169 31.991 31.700 0.205 0.000 0.792 84 H N -4.195 114.951 119.070 0.125 0.000 3.091 84 H HA 0.305 4.861 4.556 0.000 0.000 0.298 84 H C -3.465 171.984 175.328 0.202 0.000 1.313 84 H CA -1.945 54.205 56.048 0.170 0.000 1.638 84 H CB -0.570 29.335 29.762 0.238 0.000 2.329 84 H HN -0.154 nan 8.280 nan 0.000 0.409 85 P HA 0.535 nan 4.420 nan 0.000 0.272 85 P C -0.678 176.779 177.300 0.260 0.000 1.230 85 P CA 0.244 63.449 63.100 0.175 0.000 0.788 85 P CB 0.863 32.647 31.700 0.140 0.000 0.949 86 A N 1.149 124.086 122.820 0.195 0.000 2.599 86 A HA 0.459 4.779 4.320 0.000 0.000 0.294 86 A C -0.731 176.988 177.584 0.226 0.000 1.055 86 A CA -0.345 51.804 52.037 0.186 0.000 0.683 86 A CB 0.694 19.647 19.000 -0.079 0.000 1.278 86 A HN 0.431 nan 8.150 nan 0.000 0.412 87 D N -0.424 120.130 120.400 0.257 0.000 2.479 87 D HA 0.457 5.097 4.640 0.000 0.000 0.221 87 D C 0.656 177.201 176.300 0.408 0.000 1.104 87 D CA 1.365 55.511 54.000 0.243 0.000 0.849 87 D CB 1.106 41.941 40.800 0.058 0.000 1.072 87 D HN 1.479 nan 8.370 nan 0.000 0.502 88 G N 0.208 109.237 108.800 0.381 0.000 2.354 88 G HA2 0.271 4.231 3.960 0.000 0.000 0.582 88 G HA3 0.271 4.231 3.960 0.000 0.000 0.582 88 G C -1.754 173.096 174.900 -0.083 0.000 1.316 88 G CA -0.679 44.600 45.100 0.298 0.000 0.995 88 G HN 0.302 nan 8.290 nan 0.000 0.573 89 L N -1.684 119.472 121.223 -0.112 0.000 2.309 89 L HA 1.018 5.358 4.340 0.000 0.000 0.261 89 L C 0.193 176.969 176.870 -0.157 0.000 1.021 89 L CA -1.189 53.537 54.840 -0.191 0.000 0.823 89 L CB 1.961 43.933 42.059 -0.144 0.000 1.366 89 L HN 1.996 nan 8.230 nan 0.000 0.423 90 V N -1.270 118.588 119.914 -0.092 0.000 3.049 90 V HA 0.671 4.791 4.120 0.000 0.000 0.309 90 V C -1.170 175.045 176.094 0.201 0.000 1.148 90 V CA -0.595 61.703 62.300 -0.002 0.000 0.990 90 V CB 1.751 33.428 31.823 -0.244 0.000 1.039 90 V HN 0.964 nan 8.190 nan 0.000 0.430 91 F N 5.737 125.762 119.950 0.125 0.000 2.420 91 F HA 0.915 5.442 4.527 0.000 0.000 0.342 91 F C -0.831 175.008 175.800 0.065 0.000 1.113 91 F CA -1.452 56.485 58.000 -0.105 0.000 1.059 91 F CB 1.441 40.423 39.000 -0.030 0.000 1.128 91 F HN 0.772 nan 8.300 nan 0.000 0.475 92 F N 5.334 124.616 119.950 -1.113 0.000 2.645 92 F HA 0.775 5.302 4.527 0.000 0.000 0.310 92 F C -2.053 173.343 175.800 -0.674 0.000 1.102 92 F CA -1.873 55.734 58.000 -0.655 0.000 0.952 92 F CB 1.039 39.843 39.000 -0.326 0.000 1.326 92 F HN 0.288 nan 8.300 nan 0.000 0.456 93 I N 2.503 122.892 120.570 -0.301 0.000 2.436 93 I HA 0.826 4.996 4.170 0.000 0.000 0.289 93 I C -0.319 175.873 176.117 0.124 0.000 1.010 93 I CA -0.874 60.284 61.300 -0.236 0.000 1.098 93 I CB 1.479 39.424 38.000 -0.092 0.000 1.266 93 I HN 1.044 nan 8.210 nan 0.000 0.434 94 A N 7.265 130.135 122.820 0.084 0.000 2.567 94 A HA 0.899 5.219 4.320 0.000 0.000 0.289 94 A C -2.964 174.659 177.584 0.065 0.000 1.177 94 A CA -1.563 50.609 52.037 0.224 0.000 0.694 94 A CB 1.570 20.798 19.000 0.381 0.000 1.292 94 A HN 0.373 nan 8.150 nan 0.000 0.425 95 P HA 0.309 nan 4.420 nan 0.000 0.274 95 P C -2.563 174.683 177.300 -0.090 0.000 1.237 95 P CA -0.971 62.115 63.100 -0.023 0.000 0.793 95 P CB 0.008 31.698 31.700 -0.017 0.000 0.977 96 P HA -0.019 nan 4.420 nan 0.000 0.271 96 P C -0.610 176.627 177.300 -0.104 0.000 1.216 96 P CA 0.228 63.278 63.100 -0.083 0.000 0.776 96 P CB 0.012 31.675 31.700 -0.063 0.000 0.881 97 N N -1.327 117.312 118.700 -0.102 0.000 2.726 97 N HA -0.107 4.633 4.740 0.000 0.000 0.253 97 N C -0.325 175.098 175.510 -0.144 0.000 1.059 97 N CA 0.307 53.296 53.050 -0.102 0.000 0.701 97 N CB -1.489 36.950 38.487 -0.079 0.000 0.899 97 N HN 0.653 nan 8.380 nan 0.000 0.548 98 T N -2.514 111.920 114.554 -0.199 0.000 2.925 98 T HA 0.454 4.804 4.350 0.000 0.000 0.285 98 T C -0.105 174.505 174.700 -0.149 0.000 1.021 98 T CA -0.946 60.967 62.100 -0.313 0.000 1.042 98 T CB 2.395 70.780 68.868 -0.805 0.000 1.037 98 T HN -0.018 nan 8.240 nan 0.000 0.481 99 Q N 1.405 121.161 119.800 -0.072 0.000 2.227 99 Q HA 0.354 4.694 4.340 0.000 0.000 0.245 99 Q C 0.052 176.065 176.000 0.021 0.000 0.926 99 Q CA -0.407 55.387 55.803 -0.016 0.000 0.895 99 Q CB 1.274 30.009 28.738 -0.006 0.000 1.230 99 Q HN 0.819 nan 8.270 nan 0.000 0.450 100 T N 1.384 115.933 114.554 -0.008 0.000 2.905 100 T HA 0.192 4.542 4.350 0.000 0.000 0.299 100 T C 0.641 175.325 174.700 -0.027 0.000 1.024 100 T CA 0.397 62.483 62.100 -0.023 0.000 1.151 100 T CB 0.346 69.193 68.868 -0.035 0.000 0.987 100 T HN 0.649 nan 8.240 nan 0.000 0.535 101 G N 1.582 110.348 108.800 -0.057 0.000 2.574 101 G HA2 0.440 4.400 3.960 0.000 0.000 0.248 101 G HA3 0.440 4.400 3.960 0.000 0.000 0.248 101 G C -0.119 174.724 174.900 -0.095 0.000 1.422 101 G CA -0.539 44.493 45.100 -0.114 0.000 1.051 101 G HN 0.625 nan 8.290 nan 0.000 0.560 102 E N -0.817 119.313 120.200 -0.117 0.000 2.415 102 E HA 0.423 4.774 4.350 0.000 0.000 0.262 102 E C 0.922 177.560 176.600 0.063 0.000 1.038 102 E CA 0.748 57.133 56.400 -0.025 0.000 0.921 102 E CB 0.688 30.359 29.700 -0.048 0.000 0.950 102 E HN 0.518 nan 8.360 nan 0.000 0.438 103 G N 1.731 110.559 108.800 0.046 0.000 2.582 103 G HA2 0.496 4.456 3.960 0.000 0.000 0.232 103 G HA3 0.496 4.456 3.960 0.000 0.000 0.232 103 G C 0.611 175.510 174.900 -0.002 0.000 1.458 103 G CA -0.032 45.073 45.100 0.009 0.000 1.062 103 G HN 0.895 nan 8.290 nan 0.000 0.566 104 G N -0.685 108.067 108.800 -0.080 0.000 2.634 104 G HA2 0.004 3.964 3.960 0.000 0.000 0.309 104 G HA3 0.004 3.964 3.960 0.000 0.000 0.309 104 G C 1.469 176.200 174.900 -0.283 0.000 1.265 104 G CA 1.018 46.021 45.100 -0.162 0.000 0.998 104 G HN 1.799 nan 8.290 nan 0.000 0.551 105 G N -1.317 107.265 108.800 -0.364 0.000 2.653 105 G HA2 0.158 4.118 3.960 0.000 0.000 0.212 105 G HA3 0.158 4.118 3.960 0.000 0.000 0.212 105 G C 1.113 175.521 174.900 -0.821 0.000 1.138 105 G CA 1.613 46.407 45.100 -0.511 0.000 0.782 105 G HN 0.581 nan 8.290 nan 0.000 0.535 106 Y N -1.310 118.777 120.300 -0.356 0.000 2.457 106 Y HA 0.315 4.865 4.550 0.000 0.000 0.263 106 Y C 1.095 176.868 175.900 -0.211 0.000 1.164 106 Y CA -1.748 56.193 58.100 -0.265 0.000 1.274 106 Y CB -0.132 38.303 38.460 -0.043 0.000 1.097 106 Y HN 0.163 nan 8.280 nan 0.000 0.523 107 F N -0.868 119.120 119.950 0.064 0.000 2.993 107 F HA -0.332 4.195 4.527 0.000 0.000 0.323 107 F C 1.753 177.485 175.800 -0.114 0.000 0.708 107 F CA 1.121 59.091 58.000 -0.049 0.000 1.007 107 F CB -1.775 37.181 39.000 -0.073 0.000 1.432 107 F HN 0.160 nan 8.300 nan 0.000 0.336 108 G N 0.072 108.897 108.800 0.042 0.000 2.157 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 108 G C 0.735 175.530 174.900 -0.176 0.000 0.982 108 G CA 0.392 45.457 45.100 -0.058 0.000 0.650 108 G HN 0.993 nan 8.290 nan 0.000 0.527 109 I N -3.725 116.701 120.570 -0.241 0.000 4.035 109 I HA 0.530 4.700 4.170 0.000 0.000 0.321 109 I C 0.809 176.640 176.117 -0.478 0.000 1.289 109 I CA -0.441 60.564 61.300 -0.491 0.000 1.236 109 I CB 0.351 37.815 38.000 -0.894 0.000 1.076 109 I HN 0.055 nan 8.210 nan 0.000 0.418 110 Y N 3.365 123.414 120.300 -0.418 0.000 2.328 110 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 110 Y C -0.629 175.005 175.900 -0.443 0.000 1.008 110 Y CA -1.360 56.488 58.100 -0.419 0.000 1.129 110 Y CB 0.981 39.281 38.460 -0.268 0.000 1.185 110 Y HN 0.097 nan 8.280 nan 0.000 0.476 111 N N 7.974 126.028 118.700 -1.076 0.000 2.626 111 N HA 0.399 5.139 4.740 0.000 0.000 0.249 111 N C -2.525 172.423 175.510 -0.938 0.000 1.021 111 N CA -2.528 50.054 53.050 -0.780 0.000 0.886 111 N CB 1.804 40.027 38.487 -0.440 0.000 1.149 111 N HN 0.281 nan 8.380 nan 0.000 0.517 112 P HA -0.167 nan 4.420 nan 0.000 0.217 112 P C 1.104 178.206 177.300 -0.329 0.000 1.151 112 P CA 0.759 63.526 63.100 -0.555 0.000 0.849 112 P CB 0.346 31.868 31.700 -0.296 0.000 0.787 113 L N -1.906 119.154 121.223 -0.271 0.000 2.552 113 L HA 0.095 4.435 4.340 0.000 0.000 0.227 113 L C 0.915 177.696 176.870 -0.148 0.000 1.146 113 L CA 1.496 56.236 54.840 -0.167 0.000 0.858 113 L CB -0.968 41.017 42.059 -0.124 0.000 0.969 113 L HN -0.000 nan 8.230 nan 0.000 0.451 114 S N -0.299 115.280 115.700 -0.202 0.000 2.730 114 S HA 0.268 4.738 4.470 0.000 0.000 0.150 114 S C -2.620 171.872 174.600 -0.179 0.000 1.139 114 S CA -0.745 57.379 58.200 -0.127 0.000 1.155 114 S CB 0.295 63.461 63.200 -0.057 0.000 1.682 114 S HN -0.116 nan 8.310 nan 0.000 0.452 115 P HA 0.208 nan 4.420 nan 0.000 0.264 115 P C -0.969 176.273 177.300 -0.097 0.000 1.193 115 P CA 0.154 63.059 63.100 -0.325 0.000 0.763 115 P CB -0.146 31.426 31.700 -0.213 0.000 0.810 116 Y N 3.129 123.444 120.300 0.025 0.000 2.468 116 Y HA 0.723 5.273 4.550 0.000 0.000 0.342 116 Y C -2.530 173.479 175.900 0.181 0.000 1.021 116 Y CA -3.901 54.248 58.100 0.080 0.000 1.079 116 Y CB -0.070 38.429 38.460 0.066 0.000 1.226 116 Y HN 0.255 nan 8.280 nan 0.000 0.460 117 P HA 0.266 nan 4.420 nan 0.000 0.270 117 P C -1.073 176.470 177.300 0.405 0.000 1.223 117 P CA 0.291 63.514 63.100 0.204 0.000 0.785 117 P CB 0.829 32.606 31.700 0.127 0.000 0.923 118 F N -1.500 118.562 119.950 0.187 0.000 2.746 118 F HA 0.539 5.066 4.527 0.000 0.000 0.311 118 F C -2.204 173.682 175.800 0.143 0.000 1.135 118 F CA -1.295 56.828 58.000 0.207 0.000 0.954 118 F CB 0.421 39.590 39.000 0.282 0.000 1.276 118 F HN 0.077 nan 8.300 nan 0.000 0.440 119 V N 2.067 122.219 119.914 0.396 0.000 2.604 119 V HA 0.979 5.099 4.120 0.000 0.000 0.305 119 V C -0.368 175.972 176.094 0.410 0.000 1.043 119 V CA -0.158 62.308 62.300 0.278 0.000 0.888 119 V CB 1.230 33.153 31.823 0.167 0.000 0.995 119 V HN 1.386 nan 8.190 nan 0.000 0.429 120 A N 3.772 126.826 122.820 0.390 0.000 2.594 120 A HA 0.864 5.184 4.320 0.000 0.000 0.295 120 A C -1.521 176.212 177.584 0.250 0.000 1.071 120 A CA -0.529 51.702 52.037 0.323 0.000 0.685 120 A CB 2.105 21.301 19.000 0.326 0.000 1.285 120 A HN 0.623 nan 8.150 nan 0.000 0.405 121 V N 2.424 122.485 119.914 0.245 0.000 2.357 121 V HA 0.464 4.584 4.120 0.000 0.000 0.284 121 V C -0.036 176.022 176.094 -0.059 0.000 1.018 121 V CA -0.315 62.064 62.300 0.130 0.000 0.841 121 V CB 1.173 33.148 31.823 0.253 0.000 0.991 121 V HN 1.001 nan 8.190 nan 0.000 0.437 122 E N 4.064 124.127 120.200 -0.228 0.000 2.202 122 E HA 0.643 4.993 4.350 0.000 0.000 0.272 122 E C -1.616 174.647 176.600 -0.560 0.000 0.951 122 E CA -0.749 55.433 56.400 -0.364 0.000 0.813 122 E CB 1.874 31.386 29.700 -0.313 0.000 1.151 122 E HN 0.406 nan 8.360 nan 0.000 0.398 123 F N 1.603 121.524 119.950 -0.048 0.000 2.451 123 F HA 0.225 4.752 4.527 0.000 0.000 0.367 123 F C -0.243 175.612 175.800 0.091 0.000 1.100 123 F CA -0.894 57.177 58.000 0.119 0.000 1.171 123 F CB 1.078 40.070 39.000 -0.012 0.000 1.405 123 F HN 0.437 nan 8.300 nan 0.000 0.482 124 D N 1.341 121.814 120.400 0.122 0.000 2.312 124 D HA 0.150 4.790 4.640 0.000 0.000 0.252 124 D C 1.057 177.334 176.300 -0.039 0.000 1.150 124 D CA 0.257 54.285 54.000 0.046 0.000 0.870 124 D CB 1.524 42.205 40.800 -0.198 0.000 1.153 124 D HN 0.560 nan 8.370 nan 0.000 0.457 125 T N 0.621 115.258 114.554 0.139 0.000 2.985 125 T HA 0.170 4.520 4.350 0.000 0.000 0.254 125 T C 0.423 175.215 174.700 0.153 0.000 1.021 125 T CA -0.385 61.783 62.100 0.114 0.000 0.957 125 T CB 0.049 69.044 68.868 0.212 0.000 1.047 125 T HN 0.218 nan 8.240 nan 0.000 0.511 126 F N 2.193 122.156 119.950 0.021 0.000 2.495 126 F HA 0.642 5.169 4.527 0.000 0.000 0.327 126 F C -0.110 175.641 175.800 -0.082 0.000 1.103 126 F CA -1.841 56.156 58.000 -0.006 0.000 0.949 126 F CB 1.786 40.797 39.000 0.018 0.000 1.142 126 F HN -0.149 nan 8.300 nan 0.000 0.457 127 R N 4.943 124.833 120.500 -1.018 0.000 2.235 127 R HA 0.314 4.654 4.340 0.000 0.000 0.338 127 R C -0.800 174.950 176.300 -0.916 0.000 1.087 127 R CA -0.294 55.359 56.100 -0.745 0.000 0.948 127 R CB -0.174 29.811 30.300 -0.525 0.000 1.099 127 R HN 0.767 nan 8.270 nan 0.000 0.483 128 N N 0.169 118.441 118.700 -0.712 0.000 2.364 128 N HA 0.032 4.772 4.740 0.000 0.000 0.264 128 N C 1.226 176.247 175.510 -0.816 0.000 1.263 128 N CA 0.110 52.626 53.050 -0.891 0.000 0.959 128 N CB 0.756 38.177 38.487 -1.776 0.000 1.204 128 N HN 0.554 nan 8.380 nan 0.000 0.550 129 T N -2.823 111.302 114.554 -0.716 0.000 2.881 129 T HA -0.155 4.195 4.350 0.000 0.000 0.270 129 T C 1.214 175.809 174.700 -0.175 0.000 1.068 129 T CA 1.238 63.150 62.100 -0.314 0.000 1.131 129 T CB -0.464 68.345 68.868 -0.099 0.000 0.871 129 T HN 0.778 nan 8.240 nan 0.000 0.479 130 W N 1.073 122.355 121.300 -0.030 0.000 3.290 130 W HA 0.542 5.202 4.660 0.000 0.000 0.287 130 W C -0.750 175.760 176.519 -0.016 0.000 1.288 130 W CA -1.301 56.031 57.345 -0.022 0.000 1.725 130 W CB -0.174 29.275 29.460 -0.018 0.000 1.103 130 W HN -0.096 nan 8.180 nan 0.000 0.670 131 D N 2.647 122.936 120.400 -0.184 0.000 2.193 131 D HA 0.279 4.920 4.640 0.000 0.000 0.249 131 D C -1.878 174.390 176.300 -0.054 0.000 1.034 131 D CA -1.639 52.340 54.000 -0.034 0.000 0.902 131 D CB 1.744 42.529 40.800 -0.025 0.000 1.182 131 D HN -0.141 nan 8.370 nan 0.000 0.436 132 P HA 0.124 nan 4.420 nan 0.000 0.293 132 P C -0.199 177.097 177.300 -0.007 0.000 1.304 132 P CA -0.560 62.487 63.100 -0.088 0.000 0.767 132 P CB 0.723 32.320 31.700 -0.172 0.000 1.247 133 Q N -0.093 119.706 119.800 -0.001 0.000 2.479 133 Q HA 0.204 4.544 4.340 0.000 0.000 0.267 133 Q C -0.317 175.762 176.000 0.132 0.000 1.071 133 Q CA 0.592 56.404 55.803 0.015 0.000 0.935 133 Q CB -0.554 28.178 28.738 -0.009 0.000 1.295 133 Q HN 0.360 nan 8.270 nan 0.000 0.476 134 I N -0.706 119.874 120.570 0.017 0.000 2.957 134 I HA 0.724 4.894 4.170 0.000 0.000 0.310 134 I C -2.429 173.588 176.117 -0.167 0.000 1.063 134 I CA -2.724 58.535 61.300 -0.068 0.000 1.033 134 I CB 1.089 38.993 38.000 -0.160 0.000 1.230 134 I HN 0.480 nan 8.210 nan 0.000 0.447 135 P HA 0.371 nan 4.420 nan 0.000 0.274 135 P C -1.327 175.640 177.300 -0.554 0.000 1.237 135 P CA 0.047 62.817 63.100 -0.551 0.000 0.793 135 P CB 0.366 31.530 31.700 -0.893 0.000 0.977 136 H N -1.095 117.857 119.070 -0.198 0.000 3.064 136 H HA 0.496 5.052 4.556 0.000 0.000 0.352 136 H C -1.246 174.307 175.328 0.375 0.000 1.260 136 H CA -0.962 55.147 56.048 0.101 0.000 1.160 136 H CB 0.575 30.376 29.762 0.065 0.000 1.879 136 H HN 0.156 nan 8.280 nan 0.000 0.544 137 I N 1.355 122.257 120.570 0.553 0.000 2.440 137 I HA 0.522 4.692 4.170 0.000 0.000 0.294 137 I C 0.573 176.805 176.117 0.193 0.000 0.995 137 I CA -0.289 61.125 61.300 0.190 0.000 1.306 137 I CB 1.734 39.780 38.000 0.076 0.000 1.407 137 I HN 0.765 nan 8.210 nan 0.000 0.501 138 G N 5.900 114.747 108.800 0.078 0.000 2.659 138 G HA2 0.696 4.656 3.960 0.000 0.000 0.296 138 G HA3 0.696 4.656 3.960 0.000 0.000 0.296 138 G C -1.204 173.736 174.900 0.068 0.000 1.369 138 G CA -0.530 44.641 45.100 0.118 0.000 0.937 138 G HN 0.452 nan 8.290 nan 0.000 0.485 139 I N 1.907 122.530 120.570 0.088 0.000 2.330 139 I HA 0.275 4.445 4.170 0.000 0.000 0.289 139 I C -0.984 175.200 176.117 0.110 0.000 1.001 139 I CA -0.738 60.624 61.300 0.103 0.000 1.193 139 I CB 1.704 39.766 38.000 0.102 0.000 1.345 139 I HN 0.245 nan 8.210 nan 0.000 0.461 140 D N 6.540 127.029 120.400 0.148 0.000 2.256 140 D HA 0.471 5.111 4.640 0.000 0.000 0.246 140 D C -0.612 175.734 176.300 0.076 0.000 1.042 140 D CA -0.266 53.824 54.000 0.150 0.000 0.841 140 D CB 2.895 43.876 40.800 0.301 0.000 1.223 140 D HN 0.037 nan 8.370 nan 0.000 0.470 141 V N 3.314 123.179 119.914 -0.081 0.000 2.409 141 V HA 0.207 4.327 4.120 0.000 0.000 0.290 141 V C 0.417 176.244 176.094 -0.445 0.000 1.017 141 V CA -0.846 61.325 62.300 -0.215 0.000 0.841 141 V CB 1.141 32.900 31.823 -0.107 0.000 1.003 141 V HN 0.541 nan 8.190 nan 0.000 0.426 142 N N 1.487 119.619 118.700 -0.948 0.000 2.853 142 N HA -0.197 4.543 4.740 0.000 0.000 0.239 142 N C 0.332 175.442 175.510 -0.666 0.000 0.967 142 N CA 1.948 54.431 53.050 -0.946 0.000 0.973 142 N CB -0.512 37.748 38.487 -0.379 0.000 1.104 142 N HN 0.880 nan 8.380 nan 0.000 0.602 143 S N -1.528 113.876 115.700 -0.493 0.000 2.618 143 S HA 0.567 5.037 4.470 0.000 0.000 0.277 143 S C 0.187 174.784 174.600 -0.005 0.000 1.138 143 S CA -0.324 57.725 58.200 -0.251 0.000 0.844 143 S CB 2.146 65.189 63.200 -0.263 0.000 1.127 143 S HN -0.119 nan 8.310 nan 0.000 0.474 144 V N 2.399 122.231 119.914 -0.136 0.000 3.596 144 V HA 0.437 4.557 4.120 0.000 0.000 0.289 144 V C -0.111 175.923 176.094 -0.100 0.000 1.336 144 V CA 0.221 62.526 62.300 0.008 0.000 1.137 144 V CB -0.547 31.240 31.823 -0.059 0.000 0.966 144 V HN 0.681 nan 8.190 nan 0.000 0.428 145 I N 1.369 121.819 120.570 -0.200 0.000 2.276 145 I HA 0.208 4.379 4.170 0.000 0.000 0.290 145 I C 0.667 176.789 176.117 0.009 0.000 1.109 145 I CA -0.057 61.181 61.300 -0.103 0.000 1.229 145 I CB 0.664 38.568 38.000 -0.161 0.000 1.452 145 I HN 0.135 nan 8.210 nan 0.000 0.497 146 S N 3.039 118.795 115.700 0.093 0.000 2.571 146 S HA -0.082 4.388 4.470 0.000 0.000 0.298 146 S C 1.615 176.239 174.600 0.040 0.000 1.280 146 S CA 0.311 58.560 58.200 0.082 0.000 1.052 146 S CB 0.738 63.997 63.200 0.099 0.000 0.799 146 S HN 0.803 nan 8.310 nan 0.000 0.501 147 T N -0.140 114.435 114.554 0.036 0.000 2.894 147 T HA 0.142 4.493 4.350 0.000 0.000 0.258 147 T C 0.447 175.164 174.700 0.027 0.000 1.043 147 T CA 0.580 62.693 62.100 0.023 0.000 1.141 147 T CB -0.016 68.866 68.868 0.023 0.000 0.873 147 T HN 0.357 nan 8.240 nan 0.000 0.449 148 K N 0.199 120.623 120.400 0.039 0.000 2.385 148 K HA 0.738 5.058 4.320 0.000 0.000 0.248 148 K C -1.294 175.330 176.600 0.039 0.000 0.955 148 K CA -0.450 55.861 56.287 0.039 0.000 0.816 148 K CB 2.525 35.056 32.500 0.052 0.000 1.250 148 K HN 0.108 nan 8.250 nan 0.000 0.434 149 T N 0.849 115.419 114.554 0.027 0.000 2.956 149 T HA 0.590 4.940 4.350 0.000 0.000 0.312 149 T C -1.941 172.793 174.700 0.057 0.000 1.151 149 T CA -0.590 61.518 62.100 0.013 0.000 1.024 149 T CB 1.442 70.241 68.868 -0.114 0.000 1.140 149 T HN 0.283 nan 8.240 nan 0.000 0.473 150 V N 5.609 125.598 119.914 0.126 0.000 2.808 150 V HA 0.782 4.902 4.120 0.000 0.000 0.308 150 V C -2.654 173.592 176.094 0.253 0.000 1.099 150 V CA -2.349 60.058 62.300 0.178 0.000 0.920 150 V CB 2.682 34.631 31.823 0.210 0.000 1.014 150 V HN 0.689 nan 8.190 nan 0.000 0.425 151 P HA 0.469 nan 4.420 nan 0.000 0.281 151 P C -1.479 175.930 177.300 0.181 0.000 1.249 151 P CA -0.160 63.045 63.100 0.175 0.000 0.810 151 P CB 1.281 33.047 31.700 0.111 0.000 1.008 152 F N -1.895 117.998 119.950 -0.094 0.000 2.631 152 F HA 0.597 5.124 4.527 0.000 0.000 0.308 152 F C -1.139 174.551 175.800 -0.183 0.000 1.097 152 F CA -0.950 56.736 58.000 -0.523 0.000 0.952 152 F CB 0.903 39.299 39.000 -1.007 0.000 1.307 152 F HN 0.023 nan 8.300 nan 0.000 0.450 153 T N 4.388 118.983 114.554 0.069 0.000 2.749 153 T HA 0.457 4.807 4.350 0.000 0.000 0.287 153 T C -0.398 174.352 174.700 0.083 0.000 0.970 153 T CA -0.344 61.786 62.100 0.050 0.000 0.980 153 T CB 0.937 69.876 68.868 0.119 0.000 0.924 153 T HN 0.740 nan 8.240 nan 0.000 0.456 154 L N 3.094 124.317 121.223 0.001 0.000 2.467 154 L HA 0.355 4.695 4.340 0.000 0.000 0.270 154 L C 0.175 176.795 176.870 -0.418 0.000 1.205 154 L CA 0.033 54.841 54.840 -0.054 0.000 0.828 154 L CB 0.594 42.740 42.059 0.145 0.000 1.101 154 L HN 0.520 nan 8.230 nan 0.000 0.479 155 D N 2.820 122.795 120.400 -0.708 0.000 2.477 155 D HA 0.133 4.773 4.640 0.000 0.000 0.239 155 D C -0.420 175.787 176.300 -0.154 0.000 1.102 155 D CA -0.342 53.386 54.000 -0.453 0.000 0.901 155 D CB -0.123 40.352 40.800 -0.543 0.000 1.026 155 D HN 0.454 nan 8.370 nan 0.000 0.515 156 N N 2.661 121.308 118.700 -0.088 0.000 2.236 156 N HA -0.015 4.725 4.740 0.000 0.000 0.274 156 N C 1.446 176.945 175.510 -0.018 0.000 1.339 156 N CA 1.738 54.770 53.050 -0.031 0.000 0.845 156 N CB 0.443 38.907 38.487 -0.038 0.000 1.091 156 N HN 0.781 nan 8.380 nan 0.000 0.489 157 G N 1.892 110.697 108.800 0.009 0.000 2.196 157 G HA2 -0.265 3.696 3.960 0.000 0.000 0.268 157 G HA3 -0.265 3.696 3.960 0.000 0.000 0.268 157 G C 0.664 175.577 174.900 0.021 0.000 0.975 157 G CA 0.826 45.932 45.100 0.010 0.000 0.648 157 G HN 0.887 nan 8.290 nan 0.000 0.538 158 G N -0.885 107.929 108.800 0.023 0.000 2.588 158 G HA2 0.565 4.525 3.960 0.000 0.000 0.278 158 G HA3 0.565 4.525 3.960 0.000 0.000 0.278 158 G C 0.098 175.033 174.900 0.057 0.000 1.307 158 G CA -0.536 44.584 45.100 0.033 0.000 1.016 158 G HN 0.579 nan 8.290 nan 0.000 0.503 159 I N 0.384 120.982 120.570 0.047 0.000 2.437 159 I HA 0.520 4.690 4.170 0.000 0.000 0.298 159 I C 0.382 176.445 176.117 -0.089 0.000 0.984 159 I CA -0.580 60.700 61.300 -0.033 0.000 1.214 159 I CB 1.899 39.874 38.000 -0.041 0.000 1.365 159 I HN 0.502 nan 8.210 nan 0.000 0.469 160 A N 5.813 128.375 122.820 -0.431 0.000 2.355 160 A HA 0.650 4.970 4.320 0.000 0.000 0.317 160 A C -1.042 176.093 177.584 -0.747 0.000 1.094 160 A CA -0.765 50.778 52.037 -0.822 0.000 0.764 160 A CB 0.899 18.930 19.000 -1.616 0.000 1.230 160 A HN 0.675 nan 8.150 nan 0.000 0.448 161 N N 1.084 119.430 118.700 -0.590 0.000 2.408 161 N HA 0.526 5.266 4.740 0.000 0.000 0.280 161 N C -1.065 174.147 175.510 -0.496 0.000 1.002 161 N CA -0.210 52.577 53.050 -0.438 0.000 0.907 161 N CB 1.957 40.280 38.487 -0.272 0.000 1.161 161 N HN 0.314 nan 8.380 nan 0.000 0.488 162 V N 1.866 121.436 119.914 -0.573 0.000 2.628 162 V HA 0.522 4.642 4.120 0.000 0.000 0.306 162 V C -0.236 175.596 176.094 -0.436 0.000 1.045 162 V CA -0.751 61.204 62.300 -0.574 0.000 0.905 162 V CB 2.275 33.501 31.823 -0.994 0.000 0.997 162 V HN 0.306 nan 8.190 nan 0.000 0.436 163 V N 5.871 125.636 119.914 -0.247 0.000 2.482 163 V HA 0.525 4.645 4.120 0.000 0.000 0.295 163 V C -0.496 175.531 176.094 -0.113 0.000 1.026 163 V CA -0.311 61.888 62.300 -0.168 0.000 0.856 163 V CB 1.687 33.425 31.823 -0.141 0.000 1.001 163 V HN 0.673 nan 8.190 nan 0.000 0.424 164 I N 4.525 125.052 120.570 -0.072 0.000 2.378 164 I HA 0.582 4.752 4.170 0.000 0.000 0.291 164 I C -0.237 175.826 176.117 -0.090 0.000 0.992 164 I CA -0.532 60.760 61.300 -0.014 0.000 1.154 164 I CB 1.894 39.962 38.000 0.114 0.000 1.315 164 I HN 0.516 nan 8.210 nan 0.000 0.448 165 K N 5.423 125.677 120.400 -0.243 0.000 2.422 165 K HA 0.452 4.772 4.320 0.000 0.000 0.251 165 K C -1.983 174.442 176.600 -0.293 0.000 0.933 165 K CA -0.708 55.354 56.287 -0.376 0.000 0.798 165 K CB 2.340 34.463 32.500 -0.628 0.000 1.238 165 K HN 0.473 nan 8.250 nan 0.000 0.428 166 Y N 2.958 122.913 120.300 -0.575 0.000 2.346 166 Y HA 0.323 4.873 4.550 0.000 0.000 0.332 166 Y C -1.399 174.337 175.900 -0.274 0.000 0.985 166 Y CA -0.912 56.895 58.100 -0.488 0.000 1.112 166 Y CB 1.374 39.224 38.460 -1.017 0.000 1.170 166 Y HN 0.560 nan 8.280 nan 0.000 0.447 167 D N 5.423 125.409 120.400 -0.691 0.000 2.317 167 D HA 0.319 4.959 4.640 0.000 0.000 0.234 167 D C 0.634 176.480 176.300 -0.757 0.000 1.112 167 D CA 0.101 53.791 54.000 -0.517 0.000 0.840 167 D CB 2.060 42.698 40.800 -0.271 0.000 1.078 167 D HN 0.797 nan 8.370 nan 0.000 0.486 168 A N 2.476 125.022 122.820 -0.457 0.000 1.972 168 A HA -0.186 4.135 4.320 0.000 0.000 0.219 168 A C 2.132 179.618 177.584 -0.163 0.000 1.169 168 A CA 1.748 53.642 52.037 -0.239 0.000 0.635 168 A CB -0.294 18.721 19.000 0.024 0.000 0.810 168 A HN 0.552 nan 8.150 nan 0.000 0.446 169 S N -0.183 115.430 115.700 -0.145 0.000 2.368 169 S HA -0.162 4.308 4.470 0.000 0.000 0.225 169 S C 1.817 176.351 174.600 -0.110 0.000 1.030 169 S CA 1.987 60.129 58.200 -0.096 0.000 0.999 169 S CB -1.142 62.012 63.200 -0.077 0.000 0.844 169 S HN 0.802 nan 8.310 nan 0.000 0.459 170 T N -1.860 112.598 114.554 -0.160 0.000 3.022 170 T HA 0.355 4.705 4.350 0.000 0.000 0.250 170 T C 0.530 175.143 174.700 -0.145 0.000 1.060 170 T CA 0.082 62.100 62.100 -0.138 0.000 1.013 170 T CB -0.503 68.278 68.868 -0.145 0.000 0.982 170 T HN 0.472 nan 8.240 nan 0.000 0.508 171 K N 0.571 120.831 120.400 -0.233 0.000 3.209 171 K HA -0.122 4.198 4.320 0.000 0.000 0.289 171 K C -0.486 176.059 176.600 -0.091 0.000 1.191 171 K CA 0.457 56.646 56.287 -0.164 0.000 0.851 171 K CB -2.087 30.420 32.500 0.012 0.000 1.242 171 K HN 0.551 nan 8.250 nan 0.000 0.480 172 I N 1.625 122.070 120.570 -0.208 0.000 2.342 172 I HA 0.141 4.311 4.170 0.000 0.000 0.291 172 I C 0.095 176.250 176.117 0.063 0.000 1.010 172 I CA -0.848 60.405 61.300 -0.078 0.000 1.308 172 I CB 0.804 38.694 38.000 -0.184 0.000 1.400 172 I HN 0.008 nan 8.210 nan 0.000 0.488 173 L N 8.733 130.098 121.223 0.236 0.000 2.277 173 L HA 0.385 4.725 4.340 0.000 0.000 0.284 173 L C -0.523 176.530 176.870 0.305 0.000 1.028 173 L CA 0.009 55.059 54.840 0.349 0.000 0.835 173 L CB 0.237 42.498 42.059 0.336 0.000 1.215 173 L HN 0.562 nan 8.230 nan 0.000 0.425 174 H N 3.069 122.170 119.070 0.051 0.000 2.469 174 H HA 0.744 5.300 4.556 0.000 0.000 0.342 174 H C -0.787 174.574 175.328 0.055 0.000 1.115 174 H CA -1.362 54.712 56.048 0.042 0.000 1.204 174 H CB 1.885 31.652 29.762 0.009 0.000 1.492 174 H HN 0.434 nan 8.280 nan 0.000 0.499 175 V N 3.127 123.127 119.914 0.144 0.000 2.680 175 V HA 0.625 4.745 4.120 0.000 0.000 0.309 175 V C -1.188 174.955 176.094 0.082 0.000 1.052 175 V CA -0.615 61.739 62.300 0.089 0.000 0.908 175 V CB 1.677 33.578 31.823 0.130 0.000 1.001 175 V HN 0.683 nan 8.190 nan 0.000 0.431 176 V N 6.704 126.637 119.914 0.033 0.000 2.588 176 V HA 0.597 4.717 4.120 0.000 0.000 0.304 176 V C -0.652 175.427 176.094 -0.024 0.000 1.042 176 V CA -0.572 61.738 62.300 0.017 0.000 0.877 176 V CB 1.512 33.318 31.823 -0.028 0.000 0.996 176 V HN 0.944 nan 8.190 nan 0.000 0.425 177 L N 6.226 127.446 121.223 -0.005 0.000 2.349 177 L HA 0.840 5.180 4.340 0.000 0.000 0.278 177 L C -0.904 175.856 176.870 -0.183 0.000 0.996 177 L CA -0.069 54.684 54.840 -0.145 0.000 0.825 177 L CB 1.816 43.807 42.059 -0.113 0.000 1.243 177 L HN 0.447 nan 8.230 nan 0.000 0.412 178 V N 5.547 125.247 119.914 -0.358 0.000 2.588 178 V HA 0.455 4.575 4.120 0.000 0.000 0.304 178 V C -0.902 174.960 176.094 -0.387 0.000 1.042 178 V CA -0.309 61.836 62.300 -0.258 0.000 0.877 178 V CB 1.707 33.432 31.823 -0.163 0.000 0.996 178 V HN 0.529 nan 8.190 nan 0.000 0.425 179 F N 6.755 126.694 119.950 -0.018 0.000 2.291 179 F HA 0.399 4.926 4.527 0.000 0.000 0.368 179 F C -1.004 174.777 175.800 -0.032 0.000 1.085 179 F CA -2.347 55.632 58.000 -0.035 0.000 1.165 179 F CB 1.329 40.358 39.000 0.048 0.000 1.429 179 F HN 0.375 nan 8.300 nan 0.000 0.503 180 P HA -0.224 nan 4.420 nan 0.000 0.217 180 P C 1.450 178.783 177.300 0.054 0.000 1.151 180 P CA 1.503 64.625 63.100 0.038 0.000 0.849 180 P CB 0.349 32.046 31.700 -0.005 0.000 0.787 181 S N -0.486 115.257 115.700 0.072 0.000 2.423 181 S HA 0.005 4.475 4.470 0.000 0.000 0.231 181 S C 1.917 176.546 174.600 0.049 0.000 1.014 181 S CA 0.879 59.108 58.200 0.048 0.000 0.965 181 S CB -0.586 62.636 63.200 0.037 0.000 0.785 181 S HN 0.181 nan 8.310 nan 0.000 0.495 182 L N -0.141 121.131 121.223 0.082 0.000 2.513 182 L HA 0.288 4.629 4.340 0.000 0.000 0.222 182 L C 1.666 178.579 176.870 0.072 0.000 1.096 182 L CA 0.391 55.273 54.840 0.069 0.000 0.857 182 L CB -0.483 41.622 42.059 0.076 0.000 1.026 182 L HN 0.435 nan 8.230 nan 0.000 0.469 183 G N 1.563 110.410 108.800 0.080 0.000 2.160 183 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 183 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 183 G C 0.374 175.295 174.900 0.035 0.000 1.008 183 G CA 0.544 45.670 45.100 0.044 0.000 0.724 183 G HN 0.419 nan 8.290 nan 0.000 0.514 184 T N -1.211 113.397 114.554 0.090 0.000 2.909 184 T HA 0.740 5.090 4.350 0.000 0.000 0.286 184 T C 0.129 174.786 174.700 -0.071 0.000 1.002 184 T CA -0.686 61.420 62.100 0.011 0.000 1.074 184 T CB 2.400 71.356 68.868 0.146 0.000 0.984 184 T HN 0.571 nan 8.240 nan 0.000 0.495 185 I N 2.045 122.438 120.570 -0.295 0.000 2.499 185 I HA 0.389 4.559 4.170 0.000 0.000 0.288 185 I C -1.350 174.512 176.117 -0.425 0.000 1.048 185 I CA -1.129 60.028 61.300 -0.238 0.000 1.062 185 I CB 1.723 39.645 38.000 -0.129 0.000 1.238 185 I HN 0.649 nan 8.210 nan 0.000 0.426 186 Y N 3.226 123.557 120.300 0.050 0.000 2.376 186 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 186 Y C 0.331 176.268 175.900 0.061 0.000 0.965 186 Y CA -0.725 57.429 58.100 0.091 0.000 1.078 186 Y CB 2.328 40.874 38.460 0.143 0.000 1.193 186 Y HN 0.415 nan 8.280 nan 0.000 0.452 187 T N 4.757 119.430 114.554 0.198 0.000 2.900 187 T HA 0.789 5.139 4.350 0.000 0.000 0.295 187 T C -1.538 173.251 174.700 0.148 0.000 1.044 187 T CA -0.556 61.629 62.100 0.142 0.000 0.995 187 T CB 0.904 69.827 68.868 0.091 0.000 1.072 187 T HN 0.681 nan 8.240 nan 0.000 0.473 188 I N 2.523 123.174 120.570 0.135 0.000 2.842 188 I HA 0.750 4.920 4.170 0.000 0.000 0.297 188 I C -1.772 174.419 176.117 0.124 0.000 1.380 188 I CA -0.600 60.774 61.300 0.123 0.000 1.018 188 I CB 1.822 39.898 38.000 0.126 0.000 1.311 188 I HN 0.924 nan 8.210 nan 0.000 0.439 189 A N 4.397 127.278 122.820 0.101 0.000 2.594 189 A HA 0.818 5.138 4.320 0.000 0.000 0.295 189 A C -1.946 175.683 177.584 0.076 0.000 1.071 189 A CA -0.369 51.730 52.037 0.103 0.000 0.685 189 A CB 1.992 21.032 19.000 0.068 0.000 1.285 189 A HN 0.687 nan 8.150 nan 0.000 0.405 190 D N -0.357 120.094 120.400 0.085 0.000 2.639 190 D HA 0.492 5.132 4.640 0.000 0.000 0.271 190 D C -1.389 174.960 176.300 0.080 0.000 1.254 190 D CA -0.298 53.743 54.000 0.069 0.000 0.810 190 D CB 1.319 42.163 40.800 0.073 0.000 1.351 190 D HN 0.463 nan 8.370 nan 0.000 0.427 191 I N 1.329 121.936 120.570 0.061 0.000 2.342 191 I HA 0.429 4.599 4.170 0.000 0.000 0.291 191 I C -0.432 175.742 176.117 0.095 0.000 1.010 191 I CA -0.589 60.754 61.300 0.071 0.000 1.308 191 I CB 1.339 39.358 38.000 0.032 0.000 1.400 191 I HN 0.041 nan 8.210 nan 0.000 0.488 192 V N 5.104 125.115 119.914 0.163 0.000 2.686 192 V HA 0.266 4.386 4.120 0.000 0.000 0.306 192 V C -0.680 175.516 176.094 0.170 0.000 1.065 192 V CA -0.686 61.695 62.300 0.136 0.000 0.894 192 V CB 2.228 34.124 31.823 0.121 0.000 1.004 192 V HN 0.601 nan 8.190 nan 0.000 0.424 193 D N 3.882 124.326 120.400 0.073 0.000 2.467 193 D HA 0.370 5.010 4.640 0.000 0.000 0.220 193 D C 1.058 177.343 176.300 -0.025 0.000 1.103 193 D CA -0.186 53.843 54.000 0.048 0.000 0.886 193 D CB 1.313 42.106 40.800 -0.012 0.000 1.025 193 D HN 0.450 nan 8.370 nan 0.000 0.514 194 L N 3.026 124.235 121.223 -0.023 0.000 2.013 194 L HA -0.185 4.155 4.340 0.000 0.000 0.212 194 L C 2.470 179.221 176.870 -0.200 0.000 1.073 194 L CA 1.067 55.860 54.840 -0.078 0.000 0.753 194 L CB -0.321 41.708 42.059 -0.050 0.000 0.890 194 L HN 0.368 nan 8.230 nan 0.000 0.432 195 K N -0.077 120.086 120.400 -0.395 0.000 2.160 195 K HA -0.276 4.044 4.320 0.000 0.000 0.206 195 K C 2.126 178.321 176.600 -0.675 0.000 1.047 195 K CA 1.602 57.297 56.287 -0.986 0.000 0.930 195 K CB 0.070 32.076 32.500 -0.822 0.000 0.720 195 K HN 0.145 nan 8.250 nan 0.000 0.450 196 Q N -0.526 119.081 119.800 -0.322 0.000 2.398 196 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 196 Q C 1.531 177.473 176.000 -0.097 0.000 0.932 196 Q CA 0.723 56.415 55.803 -0.185 0.000 0.916 196 Q CB 0.815 29.482 28.738 -0.119 0.000 1.024 196 Q HN 0.352 nan 8.270 nan 0.000 0.504 197 V N -4.163 115.707 119.914 -0.073 0.000 3.484 197 V HA 0.399 4.519 4.120 0.000 0.000 0.252 197 V C 0.469 176.595 176.094 0.054 0.000 1.282 197 V CA -0.061 62.231 62.300 -0.014 0.000 1.104 197 V CB 0.218 32.023 31.823 -0.029 0.000 0.868 197 V HN -0.001 nan 8.190 nan 0.000 0.457 198 L N 1.822 123.104 121.223 0.098 0.000 2.319 198 L HA 0.643 4.983 4.340 0.000 0.000 0.267 198 L C -2.429 174.689 176.870 0.413 0.000 1.011 198 L CA -2.123 52.843 54.840 0.211 0.000 0.818 198 L CB 2.373 44.554 42.059 0.202 0.000 1.316 198 L HN 0.001 nan 8.230 nan 0.000 0.432 199 P HA 0.131 nan 4.420 nan 0.000 0.276 199 P C -0.178 177.249 177.300 0.213 0.000 1.261 199 P CA -0.348 62.932 63.100 0.300 0.000 0.800 199 P CB 0.910 32.684 31.700 0.124 0.000 1.066 200 E N -0.512 119.524 120.200 -0.273 0.000 2.118 200 E HA -0.059 4.291 4.350 0.000 0.000 0.195 200 E C 0.231 176.706 176.600 -0.208 0.000 0.992 200 E CA 1.170 57.175 56.400 -0.657 0.000 0.804 200 E CB -0.058 29.181 29.700 -0.768 0.000 0.741 200 E HN 0.346 nan 8.360 nan 0.000 0.458 201 S N 0.115 115.754 115.700 -0.101 0.000 2.482 201 S HA 0.448 4.918 4.470 0.000 0.000 0.303 201 S C -0.337 174.263 174.600 -0.001 0.000 1.091 201 S CA -0.837 57.341 58.200 -0.037 0.000 1.057 201 S CB 1.968 65.137 63.200 -0.052 0.000 1.031 201 S HN 0.149 nan 8.310 nan 0.000 0.485 202 V N 1.115 121.033 119.914 0.006 0.000 3.156 202 V HA 0.688 4.808 4.120 0.000 0.000 0.310 202 V C -1.004 175.057 176.094 -0.056 0.000 1.234 202 V CA -1.175 61.119 62.300 -0.010 0.000 1.065 202 V CB 1.721 33.553 31.823 0.016 0.000 1.088 202 V HN 0.792 nan 8.190 nan 0.000 0.451 203 N N -0.558 118.082 118.700 -0.100 0.000 2.319 203 N HA 0.784 5.524 4.740 0.000 0.000 0.305 203 N C -1.174 174.153 175.510 -0.304 0.000 1.103 203 N CA -0.689 52.270 53.050 -0.152 0.000 0.815 203 N CB 2.426 40.834 38.487 -0.133 0.000 1.288 203 N HN 0.934 nan 8.380 nan 0.000 0.493 204 V N -1.139 118.582 119.914 -0.322 0.000 2.680 204 V HA 1.048 5.168 4.120 0.000 0.000 0.309 204 V C 0.218 176.044 176.094 -0.446 0.000 1.052 204 V CA -0.327 61.666 62.300 -0.511 0.000 0.908 204 V CB 1.001 32.600 31.823 -0.372 0.000 1.001 204 V HN 0.824 nan 8.190 nan 0.000 0.431 205 G N 2.483 110.651 108.800 -1.054 0.000 2.428 205 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 205 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 205 G C -1.944 172.236 174.900 -1.201 0.000 1.260 205 G CA -0.692 43.866 45.100 -0.903 0.000 0.853 205 G HN 0.731 nan 8.290 nan 0.000 0.480 206 F N -0.150 119.613 119.950 -0.313 0.000 2.598 206 F HA 0.874 5.401 4.527 0.000 0.000 0.327 206 F C 0.543 176.412 175.800 0.115 0.000 1.057 206 F CA -0.813 57.114 58.000 -0.122 0.000 0.957 206 F CB 2.598 41.399 39.000 -0.332 0.000 1.278 206 F HN 0.548 nan 8.300 nan 0.000 0.484 207 S N 0.469 116.300 115.700 0.218 0.000 2.537 207 S HA 0.899 5.369 4.470 0.000 0.000 0.270 207 S C -1.527 173.052 174.600 -0.035 0.000 1.142 207 S CA -0.256 57.963 58.200 0.032 0.000 0.870 207 S CB 1.414 64.502 63.200 -0.187 0.000 1.112 207 S HN 1.132 nan 8.310 nan 0.000 0.466 208 A N 1.767 124.544 122.820 -0.072 0.000 2.602 208 A HA 1.028 5.348 4.320 0.000 0.000 0.290 208 A C -1.090 176.412 177.584 -0.136 0.000 1.114 208 A CA -0.213 51.704 52.037 -0.199 0.000 0.683 208 A CB 1.225 19.992 19.000 -0.389 0.000 1.281 208 A HN 1.893 nan 8.150 nan 0.000 0.416 209 A N -0.019 122.689 122.820 -0.187 0.000 2.566 209 A HA 0.833 5.153 4.320 0.000 0.000 0.297 209 A C -0.217 177.401 177.584 0.057 0.000 1.059 209 A CA 0.218 52.235 52.037 -0.032 0.000 0.691 209 A CB 0.822 19.820 19.000 -0.004 0.000 1.282 209 A HN 2.087 nan 8.150 nan 0.000 0.401 210 T N -0.576 114.042 114.554 0.107 0.000 2.910 210 T HA 0.710 5.060 4.350 0.000 0.000 0.279 210 T C 0.873 175.595 174.700 0.038 0.000 0.989 210 T CA -0.071 62.123 62.100 0.156 0.000 0.968 210 T CB 0.942 69.925 68.868 0.192 0.000 1.135 210 T HN 1.940 nan 8.240 nan 0.000 0.562 211 G N 0.364 109.192 108.800 0.046 0.000 2.187 211 G HA2 0.191 4.152 3.960 0.000 0.000 0.239 211 G HA3 0.191 4.152 3.960 0.000 0.000 0.239 211 G C -0.275 174.563 174.900 -0.104 0.000 1.200 211 G CA -0.117 44.961 45.100 -0.037 0.000 0.888 211 G HN 0.930 nan 8.290 nan 0.000 0.482 212 D N 2.266 122.558 120.400 -0.180 0.000 2.345 212 D HA 0.295 4.935 4.640 0.000 0.000 0.247 212 D C -1.002 175.125 176.300 -0.288 0.000 1.108 212 D CA -1.562 52.298 54.000 -0.234 0.000 0.894 212 D CB 1.425 42.121 40.800 -0.172 0.000 1.203 212 D HN 0.067 nan 8.370 nan 0.000 0.430 213 P HA -0.176 nan 4.420 nan 0.000 0.216 213 P C 1.186 178.396 177.300 -0.151 0.000 1.150 213 P CA 1.229 63.951 63.100 -0.631 0.000 0.837 213 P CB 0.000 31.314 31.700 -0.644 0.000 0.786 214 S N -1.011 114.622 115.700 -0.111 0.000 2.440 214 S HA -0.114 4.356 4.470 0.000 0.000 0.238 214 S C 2.186 176.800 174.600 0.023 0.000 1.010 214 S CA 1.402 59.587 58.200 -0.026 0.000 0.972 214 S CB -1.842 61.343 63.200 -0.026 0.000 0.774 214 S HN 0.235 nan 8.310 nan 0.000 0.501 215 G N 1.109 109.925 108.800 0.027 0.000 2.598 215 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 215 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 215 G C 0.415 175.403 174.900 0.145 0.000 1.131 215 G CA -0.021 45.126 45.100 0.077 0.000 0.785 215 G HN 0.590 nan 8.290 nan 0.000 0.539 216 K N -0.387 120.141 120.400 0.214 0.000 3.257 216 K HA -0.146 4.174 4.320 0.000 0.000 0.270 216 K C -0.728 175.977 176.600 0.175 0.000 0.984 216 K CA 0.660 57.099 56.287 0.255 0.000 0.739 216 K CB -0.998 31.583 32.500 0.136 0.000 1.351 216 K HN 0.358 nan 8.250 nan 0.000 0.463 217 Q N 0.152 120.092 119.800 0.233 0.000 2.650 217 Q HA 0.164 4.504 4.340 0.000 0.000 0.239 217 Q C 0.309 176.258 176.000 -0.085 0.000 0.893 217 Q CA -0.313 55.487 55.803 -0.005 0.000 0.755 217 Q CB 1.301 30.023 28.738 -0.026 0.000 1.349 217 Q HN 0.213 nan 8.270 nan 0.000 0.461 218 R N 0.472 120.655 120.500 -0.528 0.000 2.189 218 R HA -0.049 4.291 4.340 0.000 0.000 0.223 218 R C 0.851 176.926 176.300 -0.375 0.000 1.092 218 R CA 0.827 56.447 56.100 -0.801 0.000 0.989 218 R CB 0.299 29.922 30.300 -1.128 0.000 0.876 218 R HN 0.321 nan 8.270 nan 0.000 0.457 219 N N 0.832 119.325 118.700 -0.345 0.000 2.515 219 N HA -0.016 4.724 4.740 0.000 0.000 0.185 219 N C 0.017 175.517 175.510 -0.016 0.000 1.109 219 N CA 0.454 53.343 53.050 -0.269 0.000 0.903 219 N CB 0.258 38.559 38.487 -0.311 0.000 0.969 219 N HN 0.128 nan 8.380 nan 0.000 0.450 220 A N 0.286 123.063 122.820 -0.071 0.000 3.026 220 A HA 0.350 4.670 4.320 0.000 0.000 0.272 220 A C 0.489 178.133 177.584 0.099 0.000 1.782 220 A CA 0.108 52.108 52.037 -0.063 0.000 1.451 220 A CB -0.477 18.446 19.000 -0.129 0.000 1.081 220 A HN 0.085 nan 8.150 nan 0.000 0.611 221 T N 0.062 114.711 114.554 0.159 0.000 2.739 221 T HA 0.649 4.999 4.350 0.000 0.000 0.303 221 T C -1.392 173.368 174.700 0.099 0.000 1.389 221 T CA 0.054 62.260 62.100 0.176 0.000 1.001 221 T CB 1.312 70.322 68.868 0.237 0.000 1.436 221 T HN 0.861 nan 8.240 nan 0.000 0.500 222 E N -0.667 119.541 120.200 0.013 0.000 2.421 222 E HA 0.473 4.823 4.350 0.000 0.000 0.276 222 E C -1.407 175.029 176.600 -0.274 0.000 1.154 222 E CA -1.142 55.175 56.400 -0.139 0.000 0.883 222 E CB 0.399 30.010 29.700 -0.147 0.000 1.429 222 E HN 0.709 nan 8.360 nan 0.000 0.436 223 T N -1.663 112.700 114.554 -0.318 0.000 2.934 223 T HA 0.582 4.932 4.350 0.000 0.000 0.283 223 T C -0.558 173.837 174.700 -0.507 0.000 1.005 223 T CA -0.633 61.298 62.100 -0.281 0.000 1.041 223 T CB 0.829 69.629 68.868 -0.114 0.000 1.042 223 T HN 0.578 nan 8.240 nan 0.000 0.505 224 H N 0.161 119.247 119.070 0.026 0.000 2.488 224 H HA 0.341 4.897 4.556 0.000 0.000 0.237 224 H C -1.082 174.231 175.328 -0.025 0.000 1.395 224 H CA -0.823 55.226 56.048 0.003 0.000 1.491 224 H CB 0.298 30.053 29.762 -0.012 0.000 1.567 224 H HN 0.566 nan 8.280 nan 0.000 0.508 225 D N 1.959 122.406 120.400 0.079 0.000 2.177 225 D HA 0.210 4.850 4.640 0.000 0.000 0.247 225 D C 0.052 176.378 176.300 0.042 0.000 1.063 225 D CA -0.498 53.524 54.000 0.037 0.000 0.867 225 D CB 2.321 43.149 40.800 0.048 0.000 1.168 225 D HN 0.213 nan 8.370 nan 0.000 0.445 226 I N 2.415 122.942 120.570 -0.070 0.000 2.339 226 I HA 0.027 4.197 4.170 0.000 0.000 0.290 226 I C 0.960 177.166 176.117 0.149 0.000 0.994 226 I CA -0.403 60.849 61.300 -0.079 0.000 1.191 226 I CB 1.597 39.281 38.000 -0.528 0.000 1.343 226 I HN 0.231 nan 8.210 nan 0.000 0.458 227 L N 4.261 125.606 121.223 0.203 0.000 2.249 227 L HA 0.219 4.559 4.340 0.000 0.000 0.207 227 L C 0.741 177.751 176.870 0.233 0.000 1.090 227 L CA 0.735 55.701 54.840 0.209 0.000 0.802 227 L CB -0.628 41.499 42.059 0.114 0.000 0.947 227 L HN 0.766 nan 8.230 nan 0.000 0.453 228 S N -3.382 112.489 115.700 0.286 0.000 2.588 228 S HA 0.563 5.034 4.470 0.000 0.000 0.269 228 S C -1.969 172.942 174.600 0.519 0.000 1.157 228 S CA -0.817 57.511 58.200 0.214 0.000 0.824 228 S CB 1.961 65.235 63.200 0.124 0.000 1.126 228 S HN 0.081 nan 8.310 nan 0.000 0.464 229 W N 1.813 123.297 121.300 0.306 0.000 3.624 229 W HA 0.656 5.316 4.660 0.000 0.000 0.312 229 W C -1.619 175.160 176.519 0.434 0.000 1.203 229 W CA -0.308 57.349 57.345 0.520 0.000 1.225 229 W CB 1.432 31.372 29.460 0.801 0.000 1.321 229 W HN 1.271 nan 8.180 nan 0.000 0.506 230 S N 4.705 120.592 115.700 0.311 0.000 2.536 230 S HA 0.864 5.335 4.470 0.000 0.000 0.287 230 S C -1.585 172.785 174.600 -0.383 0.000 1.101 230 S CA -0.625 57.457 58.200 -0.196 0.000 0.950 230 S CB 2.426 65.575 63.200 -0.085 0.000 1.056 230 S HN 0.573 nan 8.310 nan 0.000 0.481 231 F N 1.510 120.787 119.950 -1.122 0.000 2.578 231 F HA 0.746 5.273 4.527 0.000 0.000 0.311 231 F C -0.691 174.659 175.800 -0.750 0.000 1.094 231 F CA -0.078 57.321 58.000 -1.001 0.000 0.923 231 F CB 2.185 40.191 39.000 -1.656 0.000 1.230 231 F HN 0.845 nan 8.300 nan 0.000 0.450 232 S N 4.365 119.594 115.700 -0.784 0.000 2.603 232 S HA 0.877 5.347 4.470 0.000 0.000 0.274 232 S C -1.669 172.689 174.600 -0.404 0.000 1.168 232 S CA -0.098 57.861 58.200 -0.402 0.000 0.963 232 S CB 1.071 64.116 63.200 -0.259 0.000 1.078 232 S HN 1.227 nan 8.310 nan 0.000 0.477 233 A N 3.085 125.841 122.820 -0.106 0.000 2.435 233 A HA 0.898 5.218 4.320 0.000 0.000 0.304 233 A C -0.610 177.033 177.584 0.098 0.000 1.064 233 A CA -0.680 51.391 52.037 0.057 0.000 0.727 233 A CB 2.013 21.157 19.000 0.240 0.000 1.284 233 A HN 0.764 nan 8.150 nan 0.000 0.415 234 S N 0.843 116.613 115.700 0.116 0.000 2.532 234 S HA 0.637 5.107 4.470 0.000 0.000 0.299 234 S C -1.100 173.573 174.600 0.122 0.000 1.105 234 S CA -0.380 57.877 58.200 0.095 0.000 1.018 234 S CB 1.177 64.412 63.200 0.058 0.000 1.021 234 S HN 0.615 nan 8.310 nan 0.000 0.483 235 L N 5.459 126.747 121.223 0.109 0.000 2.388 235 L HA 0.403 4.743 4.340 0.000 0.000 0.267 235 L C -1.647 175.274 176.870 0.085 0.000 0.995 235 L CA -2.214 52.696 54.840 0.116 0.000 0.864 235 L CB 2.173 44.305 42.059 0.123 0.000 1.216 235 L HN 0.488 nan 8.230 nan 0.000 0.430 236 P HA -0.049 nan 4.420 nan 0.000 0.231 236 P C 0.629 177.964 177.300 0.058 0.000 1.158 236 P CA 0.405 63.541 63.100 0.059 0.000 0.763 236 P CB 0.351 32.083 31.700 0.054 0.000 0.805 237 G N 0.000 108.843 108.800 0.072 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 45.138 45.100 0.064 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925