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 2e51_1_C 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 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.316 56.287 0.049 0.000 0.838 1 K CB 0.000 32.532 32.500 0.053 0.000 1.064 2 T N 3.557 118.142 114.554 0.051 0.000 2.876 2 T HA 0.617 4.968 4.350 0.001 0.000 0.289 2 T C -1.209 173.530 174.700 0.064 0.000 1.014 2 T CA -0.631 61.499 62.100 0.051 0.000 0.986 2 T CB 0.968 69.852 68.868 0.026 0.000 1.021 2 T HN 0.515 nan 8.240 nan 0.000 0.458 3 I N 2.667 123.285 120.570 0.080 0.000 2.656 3 I HA 0.693 4.863 4.170 0.001 0.000 0.292 3 I C -1.174 174.990 176.117 0.078 0.000 1.144 3 I CA -0.262 61.106 61.300 0.113 0.000 1.038 3 I CB 1.530 39.638 38.000 0.179 0.000 1.244 3 I HN 0.790 nan 8.210 nan 0.000 0.420 4 S N 6.130 121.861 115.700 0.051 0.000 2.537 4 S HA 0.814 5.285 4.470 0.001 0.000 0.270 4 S C -1.070 173.509 174.600 -0.035 0.000 1.142 4 S CA -0.684 57.464 58.200 -0.087 0.000 0.870 4 S CB 1.730 64.858 63.200 -0.120 0.000 1.112 4 S HN 0.720 nan 8.310 nan 0.000 0.466 5 F N -0.460 119.359 119.950 -0.218 0.000 2.641 5 F HA 0.855 5.383 4.527 0.001 0.000 0.308 5 F C -1.192 174.360 175.800 -0.412 0.000 1.105 5 F CA -0.929 56.859 58.000 -0.354 0.000 0.964 5 F CB 1.145 39.849 39.000 -0.493 0.000 1.294 5 F HN 0.769 nan 8.300 nan 0.000 0.442 6 N N 1.081 119.620 118.700 -0.269 0.000 2.229 6 N HA 0.738 5.478 4.740 0.001 0.000 0.298 6 N C -2.311 172.941 175.510 -0.431 0.000 1.114 6 N CA -0.579 52.317 53.050 -0.257 0.000 0.776 6 N CB 1.763 40.164 38.487 -0.143 0.000 1.501 6 N HN 0.590 nan 8.380 nan 0.000 0.474 7 F N 1.709 121.690 119.950 0.052 0.000 2.577 7 F HA 0.424 4.951 4.527 0.001 0.000 0.344 7 F C 0.971 176.685 175.800 -0.144 0.000 1.145 7 F CA -0.697 57.256 58.000 -0.077 0.000 0.996 7 F CB 1.541 40.432 39.000 -0.183 0.000 1.248 7 F HN 0.592 nan 8.300 nan 0.000 0.447 8 N N 1.413 120.133 118.700 0.034 0.000 2.376 8 N HA 0.109 4.850 4.740 0.001 0.000 0.177 8 N C 0.618 176.080 175.510 -0.080 0.000 1.024 8 N CA 0.630 53.683 53.050 0.004 0.000 0.893 8 N CB 0.322 38.822 38.487 0.021 0.000 0.980 8 N HN 0.683 nan 8.380 nan 0.000 0.439 9 Q N 0.177 119.861 119.800 -0.194 0.000 2.534 9 Q HA 0.538 4.879 4.340 0.001 0.000 0.290 9 Q C -1.915 173.773 176.000 -0.519 0.000 0.991 9 Q CA -0.733 54.892 55.803 -0.297 0.000 0.783 9 Q CB 0.738 29.363 28.738 -0.187 0.000 1.470 9 Q HN 0.165 nan 8.270 nan 0.000 0.406 10 F N 1.393 121.282 119.950 -0.101 0.000 2.426 10 F HA 0.619 5.147 4.527 0.001 0.000 0.348 10 F C 0.153 175.848 175.800 -0.175 0.000 1.124 10 F CA -0.667 57.284 58.000 -0.082 0.000 1.008 10 F CB 1.761 40.726 39.000 -0.058 0.000 1.139 10 F HN 0.703 nan 8.300 nan 0.000 0.452 11 H N 0.708 119.914 119.070 0.227 0.000 2.483 11 H HA 0.329 4.885 4.556 0.001 0.000 0.338 11 H C -0.216 175.192 175.328 0.135 0.000 1.152 11 H CA -0.882 55.258 56.048 0.154 0.000 1.264 11 H CB 0.688 30.524 29.762 0.124 0.000 1.510 11 H HN 0.519 nan 8.280 nan 0.000 0.530 12 Q N 0.605 120.530 119.800 0.207 0.000 2.454 12 Q HA 0.131 4.472 4.340 0.001 0.000 0.247 12 Q C 0.832 176.908 176.000 0.126 0.000 1.028 12 Q CA 0.548 56.430 55.803 0.132 0.000 0.910 12 Q CB 0.247 29.041 28.738 0.093 0.000 1.276 12 Q HN 1.034 nan 8.270 nan 0.000 0.489 13 N N 0.568 119.319 118.700 0.086 0.000 2.714 13 N HA -0.218 4.523 4.740 0.001 0.000 0.250 13 N C -0.064 175.494 175.510 0.080 0.000 1.117 13 N CA 1.312 54.402 53.050 0.066 0.000 0.719 13 N CB -1.776 36.742 38.487 0.052 0.000 1.081 13 N HN 0.580 nan 8.380 nan 0.000 0.557 14 E N 0.298 120.569 120.200 0.119 0.000 2.328 14 E HA 0.246 4.597 4.350 0.001 0.000 0.265 14 E C 1.006 177.662 176.600 0.093 0.000 1.057 14 E CA 0.267 56.758 56.400 0.151 0.000 0.916 14 E CB 0.280 30.121 29.700 0.234 0.000 0.993 14 E HN 0.620 nan 8.360 nan 0.000 0.446 15 E N 3.058 123.298 120.200 0.067 0.000 2.204 15 E HA -0.160 4.190 4.350 0.001 0.000 0.194 15 E C 1.066 177.651 176.600 -0.024 0.000 0.989 15 E CA 0.608 57.016 56.400 0.013 0.000 0.824 15 E CB 0.235 29.932 29.700 -0.005 0.000 0.756 15 E HN 0.598 nan 8.360 nan 0.000 0.477 16 Q N -0.152 119.666 119.800 0.031 0.000 2.436 16 Q HA 0.053 4.393 4.340 0.001 0.000 0.209 16 Q C 0.654 176.592 176.000 -0.103 0.000 0.965 16 Q CA 0.592 56.358 55.803 -0.061 0.000 0.910 16 Q CB 0.287 29.148 28.738 0.206 0.000 0.980 16 Q HN 0.293 nan 8.270 nan 0.000 0.491 17 L N 0.598 121.823 121.223 0.003 0.000 2.330 17 L HA 0.396 4.736 4.340 0.001 0.000 0.271 17 L C 0.226 177.079 176.870 -0.028 0.000 1.013 17 L CA -0.684 54.158 54.840 0.004 0.000 0.816 17 L CB 1.436 43.515 42.059 0.034 0.000 1.287 17 L HN -0.318 nan 8.230 nan 0.000 0.435 18 K N 3.068 123.454 120.400 -0.023 0.000 2.507 18 K HA 0.438 4.758 4.320 0.001 0.000 0.253 18 K C -1.315 175.279 176.600 -0.010 0.000 0.969 18 K CA -0.757 55.513 56.287 -0.029 0.000 0.908 18 K CB 1.393 33.867 32.500 -0.044 0.000 1.127 18 K HN 0.264 nan 8.250 nan 0.000 0.437 19 L N 2.960 124.175 121.223 -0.013 0.000 2.312 19 L HA 0.382 4.723 4.340 0.001 0.000 0.281 19 L C 0.333 177.197 176.870 -0.011 0.000 1.070 19 L CA 0.011 54.842 54.840 -0.015 0.000 0.805 19 L CB 1.240 43.286 42.059 -0.022 0.000 1.174 19 L HN 0.416 nan 8.230 nan 0.000 0.434 20 Q N 3.112 122.908 119.800 -0.007 0.000 2.397 20 Q HA 0.625 4.966 4.340 0.001 0.000 0.275 20 Q C -0.304 175.689 176.000 -0.011 0.000 1.090 20 Q CA -0.991 54.808 55.803 -0.007 0.000 0.809 20 Q CB 2.617 31.356 28.738 0.001 0.000 1.362 20 Q HN 0.417 nan 8.270 nan 0.000 0.431 21 R N 0.609 121.101 120.500 -0.013 0.000 3.835 21 R HA -0.217 4.124 4.340 0.001 0.000 0.455 21 R C 0.285 176.577 176.300 -0.012 0.000 0.241 21 R CA 1.744 57.835 56.100 -0.015 0.000 1.439 21 R CB -1.485 28.803 30.300 -0.020 0.000 0.987 21 R HN 0.856 nan 8.270 nan 0.000 0.570 22 D N 1.625 122.018 120.400 -0.011 0.000 2.363 22 D HA 0.187 4.827 4.640 0.001 0.000 0.226 22 D C 0.457 176.752 176.300 -0.008 0.000 1.020 22 D CA 0.924 54.922 54.000 -0.004 0.000 0.892 22 D CB -0.236 40.568 40.800 0.006 0.000 0.900 22 D HN 0.534 nan 8.370 nan 0.000 0.531 23 A N 1.630 124.438 122.820 -0.019 0.000 2.477 23 A HA 0.402 4.722 4.320 0.001 0.000 0.246 23 A C 0.694 178.255 177.584 -0.038 0.000 1.078 23 A CA -0.036 51.979 52.037 -0.037 0.000 0.770 23 A CB 0.190 19.161 19.000 -0.048 0.000 1.011 23 A HN 0.258 nan 8.150 nan 0.000 0.494 24 R N 1.425 121.894 120.500 -0.051 0.000 2.664 24 R HA 0.580 4.921 4.340 0.001 0.000 0.266 24 R C -1.801 174.464 176.300 -0.057 0.000 1.046 24 R CA -0.880 55.195 56.100 -0.041 0.000 0.885 24 R CB 0.907 31.198 30.300 -0.016 0.000 1.254 24 R HN 0.443 nan 8.270 nan 0.000 0.465 25 I N 2.505 123.055 120.570 -0.034 0.000 2.331 25 I HA 0.171 4.342 4.170 0.001 0.000 0.292 25 I C 0.836 176.958 176.117 0.009 0.000 0.998 25 I CA -0.635 60.653 61.300 -0.021 0.000 1.267 25 I CB 1.773 39.788 38.000 0.026 0.000 1.386 25 I HN 0.821 nan 8.210 nan 0.000 0.476 26 S N 3.498 119.203 115.700 0.009 0.000 2.600 26 S HA 0.097 4.567 4.470 0.001 0.000 0.265 26 S C 1.270 175.890 174.600 0.033 0.000 1.325 26 S CA -0.172 58.040 58.200 0.019 0.000 1.002 26 S CB 1.370 64.580 63.200 0.016 0.000 0.921 26 S HN 0.740 nan 8.310 nan 0.000 0.554 27 S N 1.131 116.850 115.700 0.031 0.000 2.402 27 S HA -0.171 4.300 4.470 0.001 0.000 0.229 27 S C 1.216 175.837 174.600 0.036 0.000 1.021 27 S CA 0.864 59.086 58.200 0.036 0.000 0.974 27 S CB -0.975 62.244 63.200 0.032 0.000 0.800 27 S HN 0.923 nan 8.310 nan 0.000 0.484 28 N N 1.226 119.945 118.700 0.032 0.000 2.362 28 N HA 0.249 4.989 4.740 0.001 0.000 0.211 28 N C 0.667 176.199 175.510 0.036 0.000 1.170 28 N CA 0.748 53.817 53.050 0.031 0.000 0.828 28 N CB -0.539 37.964 38.487 0.027 0.000 1.034 28 N HN 0.661 nan 8.380 nan 0.000 0.475 29 S N -1.872 113.854 115.700 0.043 0.000 3.171 29 S HA -0.159 4.312 4.470 0.001 0.000 0.279 29 S C 0.148 174.844 174.600 0.161 0.000 1.294 29 S CA 0.827 59.063 58.200 0.061 0.000 1.077 29 S CB -2.521 nan 63.200 nan 0.000 1.298 29 S HN 1.053 nan 8.310 nan 0.000 0.666 30 V N -0.876 119.105 119.914 0.112 0.000 2.532 30 V HA 0.907 5.028 4.120 0.001 0.000 0.295 30 V C 0.286 176.352 176.094 -0.047 0.000 1.041 30 V CA -1.099 61.263 62.300 0.104 0.000 0.926 30 V CB 1.709 33.564 31.823 0.053 0.000 0.992 30 V HN 1.160 nan 8.190 nan 0.000 0.457 31 L N 4.493 125.544 121.223 -0.287 0.000 2.312 31 L HA 0.471 4.811 4.340 0.001 0.000 0.287 31 L C 0.283 176.978 176.870 -0.292 0.000 1.091 31 L CA 0.332 54.867 54.840 -0.507 0.000 0.846 31 L CB -0.175 41.186 42.059 -1.164 0.000 1.219 31 L HN 0.845 nan 8.230 nan 0.000 0.439 32 E N 5.763 125.864 120.200 -0.165 0.000 2.044 32 E HA 0.125 4.476 4.350 0.001 0.000 0.282 32 E C 0.783 177.337 176.600 -0.076 0.000 1.031 32 E CA -0.216 56.132 56.400 -0.087 0.000 0.824 32 E CB 1.073 30.750 29.700 -0.038 0.000 1.076 32 E HN 0.711 nan 8.360 nan 0.000 0.395 33 L N 1.855 123.040 121.223 -0.064 0.000 2.056 33 L HA -0.081 4.259 4.340 0.001 0.000 0.207 33 L C 1.423 178.296 176.870 0.005 0.000 1.078 33 L CA 1.089 55.901 54.840 -0.046 0.000 0.749 33 L CB -0.480 41.549 42.059 -0.049 0.000 0.901 33 L HN 0.498 nan 8.230 nan 0.000 0.433 34 T N -2.810 111.787 114.554 0.072 0.000 2.918 34 T HA 0.288 4.638 4.350 0.001 0.000 0.286 34 T C -0.286 174.461 174.700 0.078 0.000 1.026 34 T CA -0.942 61.215 62.100 0.095 0.000 1.031 34 T CB 2.220 71.211 68.868 0.205 0.000 1.046 34 T HN -0.065 nan 8.240 nan 0.000 0.479 35 K N 0.829 121.271 120.400 0.070 0.000 2.511 35 K HA 0.285 4.605 4.320 0.001 0.000 0.280 35 K C -0.958 175.685 176.600 0.071 0.000 1.008 35 K CA -0.221 56.104 56.287 0.063 0.000 1.050 35 K CB 0.091 32.632 32.500 0.067 0.000 0.889 35 K HN 0.518 nan 8.250 nan 0.000 0.484 36 V N 6.405 126.350 119.914 0.051 0.000 2.524 36 V HA 0.345 4.466 4.120 0.001 0.000 0.297 36 V C -1.150 174.969 176.094 0.042 0.000 1.035 36 V CA -0.704 61.624 62.300 0.046 0.000 0.867 36 V CB 1.706 33.544 31.823 0.025 0.000 1.004 36 V HN 0.544 nan 8.190 nan 0.000 0.426 37 V N 3.454 123.399 119.914 0.052 0.000 2.370 37 V HA 0.617 4.737 4.120 0.001 0.000 0.283 37 V C 0.242 176.359 176.094 0.040 0.000 1.023 37 V CA -0.039 62.287 62.300 0.044 0.000 0.857 37 V CB 0.634 32.487 31.823 0.050 0.000 0.985 37 V HN 1.060 nan 8.190 nan 0.000 0.443 38 N N 3.839 122.557 118.700 0.030 0.000 2.738 38 N HA -0.175 4.566 4.740 0.001 0.000 0.249 38 N C 1.084 176.609 175.510 0.025 0.000 1.047 38 N CA 0.630 53.695 53.050 0.026 0.000 0.707 38 N CB -1.204 37.299 38.487 0.027 0.000 0.937 38 N HN 1.911 nan 8.380 nan 0.000 0.545 39 G N -2.088 106.724 108.800 0.020 0.000 2.168 39 G HA2 -0.318 3.643 3.960 0.001 0.000 0.263 39 G HA3 -0.318 3.643 3.960 0.001 0.000 0.263 39 G C 0.041 174.945 174.900 0.008 0.000 0.977 39 G CA 0.443 45.549 45.100 0.009 0.000 0.659 39 G HN 0.465 nan 8.290 nan 0.000 0.533 40 V N 2.674 122.608 119.914 0.033 0.000 2.409 40 V HA 0.545 4.665 4.120 0.001 0.000 0.291 40 V C -1.745 174.395 176.094 0.075 0.000 1.020 40 V CA -1.621 60.716 62.300 0.062 0.000 0.848 40 V CB 2.284 34.183 31.823 0.125 0.000 0.990 40 V HN 0.183 nan 8.190 nan 0.000 0.430 41 P HA 0.268 nan 4.420 nan 0.000 0.279 41 P C -0.350 177.059 177.300 0.180 0.000 1.239 41 P CA 0.056 63.206 63.100 0.082 0.000 0.789 41 P CB 1.245 32.952 31.700 0.011 0.000 0.933 42 T N -0.061 114.603 114.554 0.184 0.000 2.949 42 T HA 0.600 4.950 4.350 0.001 0.000 0.287 42 T C 0.151 175.053 174.700 0.337 0.000 1.034 42 T CA -0.713 61.535 62.100 0.247 0.000 1.018 42 T CB 0.913 69.922 68.868 0.235 0.000 1.135 42 T HN 0.531 nan 8.240 nan 0.000 0.532 43 W N 1.148 122.483 121.300 0.059 0.000 2.030 43 W HA 0.483 5.143 4.660 0.001 0.000 0.412 43 W C 0.347 176.880 176.519 0.022 0.000 1.715 43 W CA -1.407 55.962 57.345 0.039 0.000 1.895 43 W CB -1.430 28.039 29.460 0.015 0.000 1.381 43 W HN 0.893 nan 8.180 nan 0.000 0.717 44 N N -0.096 118.440 118.700 -0.273 0.000 2.721 44 N HA -0.244 4.496 4.740 0.001 0.000 0.249 44 N C -1.198 174.212 175.510 -0.167 0.000 1.072 44 N CA 1.255 54.038 53.050 -0.445 0.000 0.710 44 N CB -1.256 36.730 38.487 -0.834 0.000 0.993 44 N HN 0.682 nan 8.380 nan 0.000 0.547 45 S N -0.705 114.968 115.700 -0.046 0.000 2.503 45 S HA 0.811 5.281 4.470 0.001 0.000 0.301 45 S C -0.690 173.902 174.600 -0.013 0.000 1.087 45 S CA 0.018 58.216 58.200 -0.004 0.000 1.042 45 S CB 1.403 64.640 63.200 0.062 0.000 1.043 45 S HN 0.249 nan 8.310 nan 0.000 0.489 46 T N 2.517 117.058 114.554 -0.022 0.000 2.952 46 T HA 0.753 5.103 4.350 0.001 0.000 0.305 46 T C -0.392 174.293 174.700 -0.025 0.000 1.064 46 T CA -0.716 61.366 62.100 -0.031 0.000 1.008 46 T CB 1.609 70.451 68.868 -0.043 0.000 1.078 46 T HN 0.915 nan 8.240 nan 0.000 0.459 47 G N 1.770 110.552 108.800 -0.030 0.000 2.720 47 G HA2 0.726 4.686 3.960 0.001 0.000 0.295 47 G HA3 0.726 4.686 3.960 0.001 0.000 0.295 47 G C -1.728 173.159 174.900 -0.022 0.000 1.437 47 G CA -0.938 44.148 45.100 -0.024 0.000 0.886 47 G HN 0.654 nan 8.290 nan 0.000 0.509 48 R N -0.587 119.910 120.500 -0.004 0.000 2.836 48 R HA 0.856 5.196 4.340 0.001 0.000 0.269 48 R C -0.938 175.386 176.300 0.040 0.000 1.010 48 R CA -0.908 55.216 56.100 0.041 0.000 0.930 48 R CB 2.616 32.959 30.300 0.072 0.000 1.218 48 R HN 0.905 nan 8.270 nan 0.000 0.473 49 A N 2.135 125.003 122.820 0.080 0.000 2.414 49 A HA 0.523 4.844 4.320 0.001 0.000 0.286 49 A C -1.426 176.204 177.584 0.076 0.000 1.073 49 A CA -0.658 51.409 52.037 0.050 0.000 0.727 49 A CB 0.947 19.944 19.000 -0.005 0.000 1.215 49 A HN 0.316 nan 8.150 nan 0.000 0.430 50 L N 1.604 122.861 121.223 0.056 0.000 2.330 50 L HA 0.431 4.772 4.340 0.001 0.000 0.271 50 L C -0.198 176.741 176.870 0.114 0.000 1.013 50 L CA -0.634 54.224 54.840 0.029 0.000 0.816 50 L CB 1.124 43.161 42.059 -0.038 0.000 1.287 50 L HN 0.790 nan 8.230 nan 0.000 0.435 51 Y N 1.069 121.382 120.300 0.021 0.000 2.377 51 Y HA 0.253 4.804 4.550 0.001 0.000 0.330 51 Y C 1.242 177.060 175.900 -0.136 0.000 1.108 51 Y CA 0.079 58.114 58.100 -0.108 0.000 1.308 51 Y CB 1.416 39.653 38.460 -0.372 0.000 1.216 51 Y HN 0.765 nan 8.280 nan 0.000 0.518 52 A N 5.751 128.198 122.820 -0.623 0.000 1.978 52 A HA -0.130 4.190 4.320 0.001 0.000 0.220 52 A C 0.735 178.091 177.584 -0.381 0.000 1.170 52 A CA 1.241 53.018 52.037 -0.434 0.000 0.636 52 A CB -0.513 18.262 19.000 -0.376 0.000 0.810 52 A HN 0.721 nan 8.150 nan 0.000 0.448 53 K N 0.661 120.740 120.400 -0.536 0.000 2.138 53 K HA 0.442 4.762 4.320 0.001 0.000 0.263 53 K C -2.840 173.773 176.600 0.022 0.000 0.965 53 K CA -2.271 53.913 56.287 -0.172 0.000 0.868 53 K CB 1.151 33.614 32.500 -0.062 0.000 1.083 53 K HN 0.101 nan 8.250 nan 0.000 0.443 54 P HA 0.049 nan 4.420 nan 0.000 0.277 54 P C -0.623 176.702 177.300 0.043 0.000 1.240 54 P CA -0.525 62.578 63.100 0.005 0.000 0.798 54 P CB 1.075 32.761 31.700 -0.023 0.000 0.979 55 V N -0.353 119.576 119.914 0.026 0.000 2.628 55 V HA 0.453 4.574 4.120 0.001 0.000 0.306 55 V C -0.242 175.886 176.094 0.057 0.000 1.045 55 V CA -1.015 61.319 62.300 0.058 0.000 0.905 55 V CB 1.606 33.462 31.823 0.054 0.000 0.997 55 V HN 0.496 nan 8.190 nan 0.000 0.436 56 Q N 1.902 121.747 119.800 0.074 0.000 2.349 56 Q HA 0.412 4.753 4.340 0.001 0.000 0.254 56 Q C 0.672 176.755 176.000 0.139 0.000 0.980 56 Q CA -0.241 55.598 55.803 0.060 0.000 0.924 56 Q CB 1.781 30.535 28.738 0.027 0.000 1.209 56 Q HN 1.023 nan 8.270 nan 0.000 0.445 57 V N 2.810 122.839 119.914 0.192 0.000 3.052 57 V HA 0.241 4.362 4.120 0.001 0.000 0.254 57 V C 0.252 176.613 176.094 0.445 0.000 1.100 57 V CA 0.062 62.555 62.300 0.322 0.000 1.112 57 V CB -0.588 31.441 31.823 0.343 0.000 0.738 57 V HN 0.703 nan 8.190 nan 0.000 0.469 58 W N -0.553 120.811 121.300 0.106 0.000 3.066 58 W HA 0.690 5.351 4.660 0.001 0.000 0.330 58 W C -2.485 174.077 176.519 0.071 0.000 1.253 58 W CA -1.150 56.252 57.345 0.096 0.000 1.187 58 W CB 1.325 30.843 29.460 0.097 0.000 1.434 58 W HN 0.030 nan 8.180 nan 0.000 0.572 59 D N 0.823 121.332 120.400 0.181 0.000 2.481 59 D HA 0.286 4.927 4.640 0.001 0.000 0.246 59 D C 1.092 177.407 176.300 0.025 0.000 1.109 59 D CA -0.177 53.798 54.000 -0.042 0.000 0.845 59 D CB 2.188 43.008 40.800 0.033 0.000 1.160 59 D HN 0.386 nan 8.370 nan 0.000 0.534 60 S N 1.828 117.397 115.700 -0.219 0.000 2.447 60 S HA -0.135 4.335 4.470 0.001 0.000 0.233 60 S C 1.461 176.096 174.600 0.057 0.000 1.006 60 S CA 1.207 59.389 58.200 -0.029 0.000 0.957 60 S CB -0.221 62.882 63.200 -0.161 0.000 0.773 60 S HN 0.467 nan 8.310 nan 0.000 0.507 61 T N 2.263 116.826 114.554 0.016 0.000 2.770 61 T HA -0.038 4.312 4.350 0.001 0.000 0.263 61 T C 2.180 176.915 174.700 0.058 0.000 1.039 61 T CA 1.878 63.997 62.100 0.031 0.000 1.142 61 T CB -0.713 68.161 68.868 0.010 0.000 0.868 61 T HN 0.852 nan 8.240 nan 0.000 0.435 62 T N -1.561 113.036 114.554 0.072 0.000 3.051 62 T HA 0.395 4.745 4.350 0.001 0.000 0.255 62 T C 1.910 176.678 174.700 0.114 0.000 1.085 62 T CA 0.940 63.089 62.100 0.081 0.000 1.109 62 T CB -0.030 68.882 68.868 0.073 0.000 0.921 62 T HN 0.514 nan 8.240 nan 0.000 0.488 63 G N 1.619 110.523 108.800 0.174 0.000 2.179 63 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 63 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 63 G C -0.054 174.977 174.900 0.217 0.000 0.977 63 G CA 0.033 45.267 45.100 0.223 0.000 0.641 63 G HN 0.691 nan 8.290 nan 0.000 0.533 64 N N -0.245 118.570 118.700 0.192 0.000 2.518 64 N HA 0.425 5.165 4.740 0.001 0.000 0.266 64 N C -0.001 175.659 175.510 0.250 0.000 1.196 64 N CA 0.032 53.186 53.050 0.173 0.000 0.947 64 N CB 1.338 39.903 38.487 0.130 0.000 1.098 64 N HN 0.123 nan 8.380 nan 0.000 0.450 65 V N 1.070 121.111 119.914 0.212 0.000 2.667 65 V HA 0.598 4.718 4.120 0.001 0.000 0.308 65 V C 0.182 176.428 176.094 0.253 0.000 1.048 65 V CA -0.913 61.550 62.300 0.271 0.000 0.928 65 V CB 1.597 33.550 31.823 0.216 0.000 1.004 65 V HN 0.752 nan 8.190 nan 0.000 0.444 66 A N 2.585 125.596 122.820 0.319 0.000 2.302 66 A HA 0.724 5.045 4.320 0.001 0.000 0.285 66 A C 0.238 178.034 177.584 0.354 0.000 1.105 66 A CA -0.214 52.003 52.037 0.299 0.000 0.816 66 A CB 0.568 19.762 19.000 0.323 0.000 1.067 66 A HN 0.757 nan 8.150 nan 0.000 0.489 67 S N -0.037 115.805 115.700 0.237 0.000 2.549 67 S HA 0.819 5.289 4.470 0.001 0.000 0.297 67 S C -0.761 173.971 174.600 0.220 0.000 1.115 67 S CA -0.263 58.027 58.200 0.150 0.000 1.059 67 S CB 0.829 64.028 63.200 -0.002 0.000 1.046 67 S HN 0.890 nan 8.310 nan 0.000 0.506 68 F N -0.275 119.717 119.950 0.069 0.000 2.686 68 F HA 0.802 5.329 4.527 0.001 0.000 0.311 68 F C -1.026 174.664 175.800 -0.184 0.000 1.128 68 F CA -0.995 56.926 58.000 -0.132 0.000 0.946 68 F CB 1.326 40.239 39.000 -0.144 0.000 1.336 68 F HN 0.540 nan 8.300 nan 0.000 0.457 69 E N 0.810 120.981 120.200 -0.048 0.000 2.290 69 E HA 0.517 4.868 4.350 0.001 0.000 0.274 69 E C -1.961 174.552 176.600 -0.144 0.000 0.889 69 E CA -0.614 55.726 56.400 -0.100 0.000 0.760 69 E CB 2.401 32.008 29.700 -0.156 0.000 1.206 69 E HN 0.926 nan 8.360 nan 0.000 0.419 70 T N 3.356 117.919 114.554 0.015 0.000 2.916 70 T HA 0.564 4.915 4.350 0.001 0.000 0.298 70 T C -1.388 173.423 174.700 0.185 0.000 1.031 70 T CA -0.611 61.565 62.100 0.126 0.000 0.993 70 T CB 0.828 69.890 68.868 0.324 0.000 1.045 70 T HN 0.437 nan 8.240 nan 0.000 0.454 71 R N 3.029 123.706 120.500 0.294 0.000 2.686 71 R HA 0.779 5.120 4.340 0.001 0.000 0.283 71 R C -1.305 175.319 176.300 0.539 0.000 0.978 71 R CA -0.809 55.422 56.100 0.218 0.000 0.897 71 R CB 1.836 32.186 30.300 0.084 0.000 1.192 71 R HN 0.650 nan 8.270 nan 0.000 0.457 72 F N -2.053 118.066 119.950 0.283 0.000 2.713 72 F HA 0.623 5.151 4.527 0.001 0.000 0.311 72 F C -1.233 174.663 175.800 0.160 0.000 1.141 72 F CA -1.008 57.190 58.000 0.331 0.000 0.939 72 F CB 1.675 40.942 39.000 0.445 0.000 1.325 72 F HN 0.232 nan 8.300 nan 0.000 0.453 73 S N 1.556 117.461 115.700 0.341 0.000 2.500 73 S HA 0.837 5.307 4.470 0.001 0.000 0.301 73 S C -1.238 173.492 174.600 0.217 0.000 1.092 73 S CA -0.619 57.639 58.200 0.096 0.000 1.030 73 S CB 1.542 64.770 63.200 0.047 0.000 1.031 73 S HN 0.770 nan 8.310 nan 0.000 0.483 74 F N -0.566 119.412 119.950 0.047 0.000 2.650 74 F HA 0.912 5.440 4.527 0.001 0.000 0.320 74 F C -0.537 175.272 175.800 0.016 0.000 1.091 74 F CA -1.047 56.965 58.000 0.019 0.000 0.962 74 F CB 1.356 40.359 39.000 0.005 0.000 1.363 74 F HN 0.468 nan 8.300 nan 0.000 0.482 75 S N 1.118 117.022 115.700 0.339 0.000 2.572 75 S HA 0.764 5.235 4.470 0.001 0.000 0.274 75 S C -1.593 173.173 174.600 0.276 0.000 1.150 75 S CA -0.553 57.772 58.200 0.209 0.000 0.944 75 S CB 0.914 64.161 63.200 0.078 0.000 1.071 75 S HN 0.678 nan 8.310 nan 0.000 0.479 76 I N 4.200 124.927 120.570 0.261 0.000 2.410 76 I HA 0.498 4.669 4.170 0.001 0.000 0.286 76 I C 0.031 176.170 176.117 0.037 0.000 1.009 76 I CA -0.585 60.788 61.300 0.122 0.000 1.111 76 I CB 1.729 39.848 38.000 0.199 0.000 1.262 76 I HN 0.448 nan 8.210 nan 0.000 0.443 77 R N 5.785 126.256 120.500 -0.049 0.000 2.338 77 R HA 0.443 4.783 4.340 0.001 0.000 0.317 77 R C -0.933 175.291 176.300 -0.127 0.000 0.968 77 R CA -0.547 55.508 56.100 -0.074 0.000 0.849 77 R CB 1.268 31.518 30.300 -0.084 0.000 1.128 77 R HN 0.588 nan 8.270 nan 0.000 0.448 78 Q N 5.294 125.025 119.800 -0.116 0.000 2.462 78 Q HA 0.227 4.567 4.340 0.001 0.000 0.247 78 Q C -1.941 173.928 176.000 -0.219 0.000 1.044 78 Q CA -1.855 53.862 55.803 -0.144 0.000 0.803 78 Q CB 2.053 30.758 28.738 -0.055 0.000 1.190 78 Q HN 0.478 nan 8.270 nan 0.000 0.507 79 P HA -0.076 nan 4.420 nan 0.000 0.220 79 P C -0.467 176.541 177.300 -0.487 0.000 1.152 79 P CA 0.917 63.663 63.100 -0.589 0.000 0.812 79 P CB 0.335 31.413 31.700 -1.036 0.000 0.792 80 F N 0.342 120.280 119.950 -0.020 0.000 2.307 80 F HA 0.334 4.862 4.527 0.001 0.000 0.369 80 F C -1.296 174.491 175.800 -0.022 0.000 1.076 80 F CA -3.291 54.692 58.000 -0.030 0.000 1.149 80 F CB 0.121 39.093 39.000 -0.046 0.000 1.410 80 F HN -0.060 nan 8.300 nan 0.000 0.481 81 P HA -0.157 nan 4.420 nan 0.000 0.216 81 P C 0.562 177.901 177.300 0.065 0.000 1.150 81 P CA 1.257 64.394 63.100 0.062 0.000 0.837 81 P CB 0.195 31.917 31.700 0.036 0.000 0.786 82 R N 0.655 121.190 120.500 0.058 0.000 2.711 82 R HA 0.458 4.798 4.340 0.001 0.000 0.284 82 R C -2.041 174.229 176.300 -0.050 0.000 0.968 82 R CA -1.655 54.449 56.100 0.007 0.000 0.924 82 R CB -0.689 29.610 30.300 -0.003 0.000 1.162 82 R HN 0.075 nan 8.270 nan 0.000 0.465 83 P HA -0.002 nan 4.420 nan 0.000 0.222 83 P C -0.501 176.743 177.300 -0.094 0.000 1.157 83 P CA 1.096 64.088 63.100 -0.179 0.000 0.816 83 P CB 0.219 31.741 31.700 -0.298 0.000 0.813 84 H N -3.072 116.077 119.070 0.132 0.000 3.163 84 H HA 0.396 4.953 4.556 0.001 0.000 0.322 84 H C -3.345 172.111 175.328 0.212 0.000 1.047 84 H CA -2.266 53.891 56.048 0.181 0.000 1.418 84 H CB 0.348 30.269 29.762 0.265 0.000 2.016 84 H HN -0.172 nan 8.280 nan 0.000 0.454 85 P HA 0.436 nan 4.420 nan 0.000 0.272 85 P C -0.643 176.838 177.300 0.301 0.000 1.223 85 P CA 0.159 63.398 63.100 0.233 0.000 0.784 85 P CB 0.947 32.736 31.700 0.148 0.000 0.923 86 A N 1.159 124.122 122.820 0.239 0.000 2.586 86 A HA 0.385 4.705 4.320 0.001 0.000 0.291 86 A C -0.262 177.480 177.584 0.263 0.000 1.062 86 A CA -0.391 51.778 52.037 0.221 0.000 0.666 86 A CB 0.691 19.682 19.000 -0.016 0.000 1.281 86 A HN 0.445 nan 8.150 nan 0.000 0.421 87 D N -0.420 120.142 120.400 0.270 0.000 2.470 87 D HA 0.415 5.056 4.640 0.001 0.000 0.238 87 D C 0.814 177.359 176.300 0.409 0.000 1.054 87 D CA 1.689 55.827 54.000 0.230 0.000 0.896 87 D CB 1.389 42.211 40.800 0.035 0.000 1.118 87 D HN 1.384 nan 8.370 nan 0.000 0.497 88 G N 0.670 109.713 108.800 0.404 0.000 2.369 88 G HA2 0.284 4.244 3.960 0.001 0.000 0.295 88 G HA3 0.284 4.244 3.960 0.001 0.000 0.295 88 G C -1.971 172.918 174.900 -0.019 0.000 1.298 88 G CA -0.492 44.821 45.100 0.355 0.000 0.940 88 G HN 0.165 nan 8.290 nan 0.000 0.536 89 L N -1.656 119.540 121.223 -0.046 0.000 2.350 89 L HA 1.007 5.347 4.340 0.001 0.000 0.260 89 L C 0.028 176.816 176.870 -0.136 0.000 1.015 89 L CA -1.165 53.591 54.840 -0.139 0.000 0.821 89 L CB 1.889 43.898 42.059 -0.084 0.000 1.370 89 L HN 1.916 nan 8.230 nan 0.000 0.416 90 V N -0.849 119.010 119.914 -0.091 0.000 3.078 90 V HA 0.715 4.835 4.120 0.001 0.000 0.311 90 V C -1.235 174.971 176.094 0.187 0.000 1.138 90 V CA -0.634 61.654 62.300 -0.019 0.000 1.007 90 V CB 1.866 33.533 31.823 -0.260 0.000 1.045 90 V HN 0.999 nan 8.190 nan 0.000 0.432 91 F N 5.004 125.012 119.950 0.096 0.000 2.458 91 F HA 0.914 5.441 4.527 0.001 0.000 0.336 91 F C -0.970 174.884 175.800 0.090 0.000 1.114 91 F CA -1.317 56.612 58.000 -0.119 0.000 0.987 91 F CB 1.561 40.525 39.000 -0.059 0.000 1.130 91 F HN 0.777 nan 8.300 nan 0.000 0.458 92 F N 5.140 124.465 119.950 -1.042 0.000 2.643 92 F HA 0.831 5.358 4.527 0.001 0.000 0.314 92 F C -2.011 173.389 175.800 -0.666 0.000 1.096 92 F CA -2.090 55.542 58.000 -0.613 0.000 0.953 92 F CB 1.171 39.975 39.000 -0.327 0.000 1.345 92 F HN 0.291 nan 8.300 nan 0.000 0.468 93 I N 1.981 122.388 120.570 -0.273 0.000 2.499 93 I HA 0.799 4.969 4.170 0.001 0.000 0.288 93 I C -0.567 175.587 176.117 0.062 0.000 1.048 93 I CA -0.905 60.228 61.300 -0.277 0.000 1.062 93 I CB 1.577 39.515 38.000 -0.103 0.000 1.238 93 I HN 1.053 nan 8.210 nan 0.000 0.426 94 A N 6.969 129.785 122.820 -0.006 0.000 2.583 94 A HA 0.918 5.239 4.320 0.001 0.000 0.289 94 A C -2.973 174.619 177.584 0.014 0.000 1.151 94 A CA -1.627 50.503 52.037 0.154 0.000 0.695 94 A CB 1.627 20.814 19.000 0.313 0.000 1.290 94 A HN 0.368 nan 8.150 nan 0.000 0.419 95 P HA 0.262 nan 4.420 nan 0.000 0.270 95 P C -2.493 174.748 177.300 -0.099 0.000 1.223 95 P CA -0.700 62.383 63.100 -0.029 0.000 0.785 95 P CB -0.121 31.571 31.700 -0.013 0.000 0.923 96 P HA 0.032 nan 4.420 nan 0.000 0.274 96 P C -0.516 176.722 177.300 -0.102 0.000 1.246 96 P CA -0.090 62.956 63.100 -0.090 0.000 0.795 96 P CB 0.172 31.832 31.700 -0.066 0.000 1.006 97 N N -2.374 116.268 118.700 -0.097 0.000 2.758 97 N HA -0.125 4.615 4.740 0.001 0.000 0.248 97 N C -0.091 175.349 175.510 -0.116 0.000 1.076 97 N CA 0.456 53.453 53.050 -0.088 0.000 0.696 97 N CB -1.577 36.871 38.487 -0.065 0.000 0.979 97 N HN 0.683 nan 8.380 nan 0.000 0.550 98 T N -2.718 111.729 114.554 -0.179 0.000 2.934 98 T HA 0.456 4.807 4.350 0.001 0.000 0.283 98 T C 0.011 174.642 174.700 -0.114 0.000 1.005 98 T CA -0.787 61.151 62.100 -0.271 0.000 1.041 98 T CB 2.194 70.601 68.868 -0.769 0.000 1.042 98 T HN -0.022 nan 8.240 nan 0.000 0.505 99 Q N 0.938 120.726 119.800 -0.021 0.000 2.204 99 Q HA 0.400 4.740 4.340 0.001 0.000 0.254 99 Q C -0.152 175.891 176.000 0.072 0.000 0.981 99 Q CA -0.679 55.138 55.803 0.025 0.000 0.897 99 Q CB 1.153 29.908 28.738 0.027 0.000 1.273 99 Q HN 0.808 nan 8.270 nan 0.000 0.464 100 T N 1.107 115.676 114.554 0.026 0.000 2.888 100 T HA 0.295 4.646 4.350 0.001 0.000 0.301 100 T C 0.617 175.314 174.700 -0.004 0.000 1.001 100 T CA 0.153 62.255 62.100 0.003 0.000 1.147 100 T CB 0.473 69.328 68.868 -0.022 0.000 0.931 100 T HN 0.627 nan 8.240 nan 0.000 0.541 101 G N 1.830 110.610 108.800 -0.033 0.000 2.531 101 G HA2 0.401 4.361 3.960 0.001 0.000 0.253 101 G HA3 0.401 4.361 3.960 0.001 0.000 0.253 101 G C -0.091 174.755 174.900 -0.090 0.000 1.439 101 G CA -0.514 44.525 45.100 -0.101 0.000 1.056 101 G HN 0.622 nan 8.290 nan 0.000 0.555 102 E N -1.015 119.116 120.200 -0.114 0.000 2.404 102 E HA 0.436 4.786 4.350 0.001 0.000 0.261 102 E C 0.980 177.599 176.600 0.031 0.000 1.074 102 E CA 0.761 57.131 56.400 -0.050 0.000 0.917 102 E CB 0.812 30.456 29.700 -0.092 0.000 0.965 102 E HN 0.506 nan 8.360 nan 0.000 0.433 103 G N 1.397 110.207 108.800 0.017 0.000 2.783 103 G HA2 0.469 4.429 3.960 0.001 0.000 0.182 103 G HA3 0.469 4.429 3.960 0.001 0.000 0.182 103 G C 0.586 175.477 174.900 -0.015 0.000 1.516 103 G CA -0.039 45.054 45.100 -0.013 0.000 1.079 103 G HN 0.881 nan 8.290 nan 0.000 0.573 104 G N -0.818 107.925 108.800 -0.094 0.000 2.594 104 G HA2 0.045 4.005 3.960 0.001 0.000 0.297 104 G HA3 0.045 4.005 3.960 0.001 0.000 0.297 104 G C 1.421 176.126 174.900 -0.325 0.000 1.273 104 G CA 0.915 45.909 45.100 -0.177 0.000 0.974 104 G HN 1.765 nan 8.290 nan 0.000 0.552 105 G N -1.442 107.116 108.800 -0.405 0.000 2.653 105 G HA2 0.133 4.093 3.960 0.001 0.000 0.212 105 G HA3 0.133 4.093 3.960 0.001 0.000 0.212 105 G C 1.143 175.473 174.900 -0.950 0.000 1.138 105 G CA 1.623 46.365 45.100 -0.597 0.000 0.782 105 G HN 0.576 nan 8.290 nan 0.000 0.535 106 Y N -1.152 118.884 120.300 -0.440 0.000 2.457 106 Y HA 0.297 4.847 4.550 0.001 0.000 0.263 106 Y C 1.123 176.855 175.900 -0.280 0.000 1.164 106 Y CA -1.594 56.320 58.100 -0.310 0.000 1.274 106 Y CB -0.179 38.246 38.460 -0.059 0.000 1.097 106 Y HN 0.172 nan 8.280 nan 0.000 0.523 107 F N -0.840 119.136 119.950 0.045 0.000 2.993 107 F HA -0.338 4.190 4.527 0.001 0.000 0.323 107 F C 1.735 177.453 175.800 -0.137 0.000 0.708 107 F CA 1.114 59.069 58.000 -0.075 0.000 1.007 107 F CB -1.803 37.130 39.000 -0.112 0.000 1.432 107 F HN 0.156 nan 8.300 nan 0.000 0.336 108 G N 0.108 108.916 108.800 0.014 0.000 2.157 108 G HA2 -0.307 3.653 3.960 0.001 0.000 0.248 108 G HA3 -0.307 3.653 3.960 0.001 0.000 0.248 108 G C 0.725 175.524 174.900 -0.169 0.000 0.979 108 G CA 0.403 45.463 45.100 -0.067 0.000 0.650 108 G HN 1.029 nan 8.290 nan 0.000 0.529 109 I N -3.994 116.438 120.570 -0.230 0.000 4.187 109 I HA 0.544 4.715 4.170 0.001 0.000 0.326 109 I C 0.754 176.658 176.117 -0.355 0.000 1.302 109 I CA -0.490 60.547 61.300 -0.438 0.000 1.196 109 I CB 0.399 37.846 38.000 -0.922 0.000 1.095 109 I HN 0.039 nan 8.210 nan 0.000 0.411 110 Y N 3.343 123.444 120.300 -0.332 0.000 2.330 110 Y HA 0.439 4.990 4.550 0.001 0.000 0.336 110 Y C -0.426 175.237 175.900 -0.395 0.000 1.036 110 Y CA -1.251 56.663 58.100 -0.311 0.000 1.125 110 Y CB 0.997 39.374 38.460 -0.139 0.000 1.194 110 Y HN 0.126 nan 8.280 nan 0.000 0.469 111 N N 7.610 125.759 118.700 -0.918 0.000 2.626 111 N HA 0.301 5.042 4.740 0.001 0.000 0.249 111 N C -2.412 172.581 175.510 -0.862 0.000 1.021 111 N CA -2.039 50.591 53.050 -0.700 0.000 0.886 111 N CB 1.588 39.794 38.487 -0.470 0.000 1.149 111 N HN 0.351 nan 8.380 nan 0.000 0.517 112 P HA -0.159 nan 4.420 nan 0.000 0.218 112 P C 1.654 178.748 177.300 -0.344 0.000 1.146 112 P CA 1.072 63.842 63.100 -0.551 0.000 0.813 112 P CB 0.223 31.736 31.700 -0.312 0.000 0.778 113 L N -1.179 119.871 121.223 -0.289 0.000 2.093 113 L HA 0.075 4.415 4.340 0.001 0.000 0.208 113 L C 1.413 178.184 176.870 -0.166 0.000 1.085 113 L CA 2.199 56.928 54.840 -0.185 0.000 0.755 113 L CB -1.637 nan 42.059 nan 0.000 0.904 113 L HN 0.266 nan 8.230 nan 0.000 0.435 114 S N -1.963 113.611 115.700 -0.211 0.000 2.592 114 S HA 0.521 4.991 4.470 0.001 0.000 0.151 114 S C -3.195 171.278 174.600 -0.211 0.000 1.280 114 S CA -1.006 57.105 58.200 -0.149 0.000 1.187 114 S CB 0.224 63.382 63.200 -0.070 0.000 1.471 114 S HN 0.255 nan 8.310 nan 0.000 0.409 115 P HA 0.281 nan 4.420 nan 0.000 0.267 115 P C -0.795 176.419 177.300 -0.143 0.000 1.205 115 P CA 0.015 62.886 63.100 -0.382 0.000 0.765 115 P CB -0.066 31.439 31.700 -0.324 0.000 0.828 116 Y N 2.575 122.887 120.300 0.020 0.000 2.509 116 Y HA 0.730 5.280 4.550 0.001 0.000 0.341 116 Y C -2.551 173.440 175.900 0.152 0.000 1.038 116 Y CA -3.925 54.220 58.100 0.074 0.000 1.089 116 Y CB -0.278 38.229 38.460 0.079 0.000 1.241 116 Y HN 0.249 nan 8.280 nan 0.000 0.468 117 P HA 0.292 nan 4.420 nan 0.000 0.272 117 P C -1.112 176.411 177.300 0.371 0.000 1.223 117 P CA 0.241 63.452 63.100 0.186 0.000 0.784 117 P CB 0.868 32.639 31.700 0.118 0.000 0.923 118 F N -1.203 118.870 119.950 0.206 0.000 2.725 118 F HA 0.547 5.075 4.527 0.001 0.000 0.309 118 F C -2.195 173.698 175.800 0.156 0.000 1.132 118 F CA -1.338 56.794 58.000 0.220 0.000 0.957 118 F CB 0.474 39.666 39.000 0.319 0.000 1.286 118 F HN 0.062 nan 8.300 nan 0.000 0.440 119 V N 2.158 122.331 119.914 0.432 0.000 2.540 119 V HA 0.971 5.091 4.120 0.001 0.000 0.302 119 V C -0.336 176.017 176.094 0.433 0.000 1.035 119 V CA -0.143 62.348 62.300 0.319 0.000 0.873 119 V CB 1.107 33.043 31.823 0.189 0.000 0.992 119 V HN 1.372 nan 8.190 nan 0.000 0.428 120 A N 3.928 126.999 122.820 0.418 0.000 2.572 120 A HA 0.894 5.214 4.320 0.001 0.000 0.295 120 A C -1.481 176.257 177.584 0.257 0.000 1.072 120 A CA -0.564 51.672 52.037 0.332 0.000 0.691 120 A CB 2.159 21.318 19.000 0.265 0.000 1.291 120 A HN 0.629 nan 8.150 nan 0.000 0.404 121 V N 2.194 122.261 119.914 0.255 0.000 2.357 121 V HA 0.461 4.581 4.120 0.001 0.000 0.284 121 V C -0.057 175.975 176.094 -0.102 0.000 1.018 121 V CA -0.341 62.022 62.300 0.106 0.000 0.841 121 V CB 1.110 33.059 31.823 0.209 0.000 0.991 121 V HN 1.015 nan 8.190 nan 0.000 0.437 122 E N 3.991 124.027 120.200 -0.274 0.000 2.212 122 E HA 0.677 5.027 4.350 0.001 0.000 0.270 122 E C -1.590 174.640 176.600 -0.617 0.000 0.956 122 E CA -0.731 55.417 56.400 -0.419 0.000 0.825 122 E CB 1.803 31.280 29.700 -0.371 0.000 1.167 122 E HN 0.408 nan 8.360 nan 0.000 0.400 123 F N 1.481 121.387 119.950 -0.073 0.000 2.564 123 F HA 0.229 4.756 4.527 0.001 0.000 0.368 123 F C -0.333 175.502 175.800 0.057 0.000 1.127 123 F CA -0.918 57.148 58.000 0.109 0.000 1.170 123 F CB 1.199 40.206 39.000 0.010 0.000 1.397 123 F HN 0.445 nan 8.300 nan 0.000 0.493 124 D N 1.468 121.906 120.400 0.064 0.000 2.277 124 D HA 0.164 4.805 4.640 0.001 0.000 0.249 124 D C 0.975 177.241 176.300 -0.056 0.000 1.134 124 D CA 0.234 54.244 54.000 0.017 0.000 0.863 124 D CB 1.606 42.294 40.800 -0.188 0.000 1.143 124 D HN 0.571 nan 8.370 nan 0.000 0.458 125 T N 0.658 115.289 114.554 0.129 0.000 3.010 125 T HA 0.176 4.527 4.350 0.001 0.000 0.257 125 T C 0.361 175.146 174.700 0.142 0.000 1.020 125 T CA -0.407 61.753 62.100 0.100 0.000 0.938 125 T CB 0.062 69.046 68.868 0.193 0.000 1.049 125 T HN 0.230 nan 8.240 nan 0.000 0.522 126 F N 2.312 122.259 119.950 -0.005 0.000 2.507 126 F HA 0.597 5.124 4.527 0.001 0.000 0.325 126 F C -0.122 175.610 175.800 -0.114 0.000 1.116 126 F CA -1.778 56.189 58.000 -0.054 0.000 0.930 126 F CB 1.757 40.724 39.000 -0.055 0.000 1.146 126 F HN -0.142 nan 8.300 nan 0.000 0.447 127 R N 5.194 125.146 120.500 -0.914 0.000 2.248 127 R HA 0.282 4.622 4.340 0.001 0.000 0.337 127 R C -0.790 174.969 176.300 -0.902 0.000 1.106 127 R CA -0.189 55.498 56.100 -0.689 0.000 0.959 127 R CB -0.283 29.717 30.300 -0.500 0.000 1.075 127 R HN 0.765 nan 8.270 nan 0.000 0.480 128 N N 0.470 118.762 118.700 -0.681 0.000 2.364 128 N HA 0.028 4.768 4.740 0.001 0.000 0.264 128 N C 1.224 176.249 175.510 -0.808 0.000 1.263 128 N CA 0.141 52.663 53.050 -0.880 0.000 0.959 128 N CB 0.770 38.251 38.487 -1.676 0.000 1.204 128 N HN 0.548 nan 8.380 nan 0.000 0.550 129 T N -2.629 111.479 114.554 -0.742 0.000 2.759 129 T HA -0.186 4.165 4.350 0.001 0.000 0.269 129 T C 1.305 175.892 174.700 -0.188 0.000 1.042 129 T CA 1.403 63.295 62.100 -0.346 0.000 1.140 129 T CB -0.524 68.248 68.868 -0.160 0.000 0.864 129 T HN 0.790 nan 8.240 nan 0.000 0.455 130 W N 1.272 122.544 121.300 -0.046 0.000 3.256 130 W HA 0.522 5.182 4.660 0.001 0.000 0.269 130 W C -0.489 176.011 176.519 -0.032 0.000 1.310 130 W CA -1.239 56.084 57.345 -0.037 0.000 1.673 130 W CB -0.305 29.132 29.460 -0.038 0.000 1.115 130 W HN -0.073 nan 8.180 nan 0.000 0.686 131 D N 2.212 122.576 120.400 -0.060 0.000 2.229 131 D HA 0.292 4.933 4.640 0.001 0.000 0.249 131 D C -1.891 174.394 176.300 -0.024 0.000 1.027 131 D CA -1.665 52.358 54.000 0.039 0.000 0.923 131 D CB 1.837 42.669 40.800 0.053 0.000 1.174 131 D HN -0.147 nan 8.370 nan 0.000 0.443 132 P HA 0.143 nan 4.420 nan 0.000 0.301 132 P C -0.442 176.863 177.300 0.010 0.000 1.309 132 P CA -0.616 62.441 63.100 -0.071 0.000 0.782 132 P CB 0.913 32.517 31.700 -0.160 0.000 1.282 133 Q N -0.036 119.770 119.800 0.010 0.000 2.369 133 Q HA 0.102 4.442 4.340 0.001 0.000 0.295 133 Q C -0.354 175.725 176.000 0.131 0.000 1.075 133 Q CA 0.174 55.992 55.803 0.025 0.000 0.941 133 Q CB -0.098 28.643 28.738 0.004 0.000 1.260 133 Q HN 0.291 nan 8.270 nan 0.000 0.417 134 I N 0.770 121.350 120.570 0.017 0.000 2.863 134 I HA 0.639 4.809 4.170 0.001 0.000 0.311 134 I C -2.533 173.486 176.117 -0.164 0.000 1.026 134 I CA -2.881 58.376 61.300 -0.070 0.000 1.077 134 I CB 0.831 38.738 38.000 -0.154 0.000 1.262 134 I HN 0.473 nan 8.210 nan 0.000 0.461 135 P HA 0.387 nan 4.420 nan 0.000 0.276 135 P C -1.326 175.680 177.300 -0.490 0.000 1.244 135 P CA -0.044 62.727 63.100 -0.550 0.000 0.801 135 P CB 0.452 31.570 31.700 -0.970 0.000 1.006 136 H N -0.871 118.100 119.070 -0.165 0.000 3.046 136 H HA 0.514 5.070 4.556 0.001 0.000 0.361 136 H C -1.164 174.356 175.328 0.320 0.000 1.235 136 H CA -0.979 55.128 56.048 0.098 0.000 1.146 136 H CB 0.691 30.490 29.762 0.062 0.000 1.859 136 H HN 0.155 nan 8.280 nan 0.000 0.548 137 I N 1.309 122.182 120.570 0.505 0.000 2.440 137 I HA 0.502 4.672 4.170 0.001 0.000 0.294 137 I C 0.602 176.831 176.117 0.186 0.000 0.995 137 I CA -0.242 61.171 61.300 0.188 0.000 1.306 137 I CB 1.714 39.775 38.000 0.101 0.000 1.407 137 I HN 0.769 nan 8.210 nan 0.000 0.501 138 G N 5.950 114.788 108.800 0.063 0.000 2.659 138 G HA2 0.693 4.653 3.960 0.001 0.000 0.296 138 G HA3 0.693 4.653 3.960 0.001 0.000 0.296 138 G C -1.195 173.733 174.900 0.047 0.000 1.369 138 G CA -0.514 44.646 45.100 0.101 0.000 0.937 138 G HN 0.441 nan 8.290 nan 0.000 0.485 139 I N 1.820 122.434 120.570 0.074 0.000 2.330 139 I HA 0.276 4.446 4.170 0.001 0.000 0.289 139 I C -1.047 175.133 176.117 0.104 0.000 1.001 139 I CA -0.745 60.611 61.300 0.094 0.000 1.193 139 I CB 1.804 39.861 38.000 0.095 0.000 1.345 139 I HN 0.252 nan 8.210 nan 0.000 0.461 140 D N 6.478 126.966 120.400 0.147 0.000 2.278 140 D HA 0.450 5.091 4.640 0.001 0.000 0.245 140 D C -0.599 175.770 176.300 0.116 0.000 1.052 140 D CA -0.232 53.867 54.000 0.164 0.000 0.834 140 D CB 2.817 43.806 40.800 0.314 0.000 1.194 140 D HN 0.033 nan 8.370 nan 0.000 0.481 141 V N 3.447 123.338 119.914 -0.038 0.000 2.380 141 V HA 0.233 4.353 4.120 0.001 0.000 0.286 141 V C 0.315 176.185 176.094 -0.374 0.000 1.015 141 V CA -0.849 61.353 62.300 -0.162 0.000 0.834 141 V CB 0.992 32.770 31.823 -0.075 0.000 1.009 141 V HN 0.546 nan 8.190 nan 0.000 0.428 142 N N 1.655 119.848 118.700 -0.845 0.000 2.815 142 N HA -0.185 4.556 4.740 0.001 0.000 0.247 142 N C 0.131 175.270 175.510 -0.617 0.000 1.030 142 N CA 1.767 54.279 53.050 -0.897 0.000 0.881 142 N CB -0.615 37.655 38.487 -0.362 0.000 1.134 142 N HN 0.969 nan 8.380 nan 0.000 0.582 143 S N -1.719 113.699 115.700 -0.471 0.000 2.587 143 S HA 0.482 4.952 4.470 0.001 0.000 0.269 143 S C 0.487 175.077 174.600 -0.017 0.000 1.154 143 S CA -0.145 57.923 58.200 -0.219 0.000 0.824 143 S CB 1.344 64.388 63.200 -0.261 0.000 1.118 143 S HN 0.339 nan 8.310 nan 0.000 0.462 144 V N 0.845 120.655 119.914 -0.173 0.000 3.633 144 V HA 0.526 4.646 4.120 0.001 0.000 0.283 144 V C 0.391 176.393 176.094 -0.153 0.000 1.305 144 V CA 0.226 62.501 62.300 -0.042 0.000 1.153 144 V CB -0.884 30.891 31.823 -0.081 0.000 0.950 144 V HN 0.638 nan 8.190 nan 0.000 0.432 145 I N 2.367 122.789 120.570 -0.247 0.000 2.256 145 I HA 0.239 4.409 4.170 0.001 0.000 0.294 145 I C 0.516 176.615 176.117 -0.030 0.000 1.127 145 I CA -0.019 61.191 61.300 -0.149 0.000 1.247 145 I CB 0.489 38.382 38.000 -0.178 0.000 1.460 145 I HN 0.150 nan 8.210 nan 0.000 0.511 146 S N 3.243 118.970 115.700 0.044 0.000 2.558 146 S HA -0.058 4.412 4.470 0.001 0.000 0.291 146 S C 1.650 176.262 174.600 0.021 0.000 1.306 146 S CA 0.070 58.300 58.200 0.050 0.000 1.056 146 S CB 0.819 64.061 63.200 0.069 0.000 0.836 146 S HN 0.799 nan 8.310 nan 0.000 0.504 147 T N -0.030 114.539 114.554 0.024 0.000 2.857 147 T HA 0.089 4.439 4.350 0.001 0.000 0.266 147 T C 0.448 175.160 174.700 0.020 0.000 1.048 147 T CA 0.705 62.815 62.100 0.016 0.000 1.139 147 T CB -0.034 68.846 68.868 0.020 0.000 0.874 147 T HN 0.386 nan 8.240 nan 0.000 0.455 148 K N -0.151 120.268 120.400 0.031 0.000 2.469 148 K HA 0.695 5.015 4.320 0.001 0.000 0.254 148 K C -1.397 175.220 176.600 0.029 0.000 0.939 148 K CA -0.430 55.876 56.287 0.031 0.000 0.812 148 K CB 2.658 35.185 32.500 0.046 0.000 1.301 148 K HN 0.047 nan 8.250 nan 0.000 0.433 149 T N 1.028 115.591 114.554 0.015 0.000 2.916 149 T HA 0.658 5.009 4.350 0.001 0.000 0.305 149 T C -1.937 172.794 174.700 0.052 0.000 1.119 149 T CA -0.577 61.523 62.100 0.000 0.000 1.008 149 T CB 1.492 70.275 68.868 -0.141 0.000 1.129 149 T HN 0.276 nan 8.240 nan 0.000 0.480 150 V N 5.405 125.393 119.914 0.123 0.000 2.851 150 V HA 0.731 4.851 4.120 0.001 0.000 0.307 150 V C -2.606 173.636 176.094 0.247 0.000 1.129 150 V CA -2.233 60.171 62.300 0.173 0.000 0.932 150 V CB 2.786 34.732 31.823 0.204 0.000 1.024 150 V HN 0.698 nan 8.190 nan 0.000 0.426 151 P HA 0.491 nan 4.420 nan 0.000 0.281 151 P C -1.477 175.928 177.300 0.176 0.000 1.249 151 P CA -0.155 63.050 63.100 0.175 0.000 0.810 151 P CB 1.326 33.095 31.700 0.116 0.000 1.008 152 F N -2.200 117.684 119.950 -0.111 0.000 2.668 152 F HA 0.615 5.142 4.527 0.001 0.000 0.309 152 F C -1.340 174.359 175.800 -0.168 0.000 1.117 152 F CA -0.922 56.768 58.000 -0.516 0.000 0.951 152 F CB 0.842 39.267 39.000 -0.958 0.000 1.323 152 F HN 0.035 nan 8.300 nan 0.000 0.451 153 T N 3.931 118.576 114.554 0.152 0.000 2.756 153 T HA 0.472 4.822 4.350 0.001 0.000 0.290 153 T C -0.638 174.161 174.700 0.166 0.000 0.985 153 T CA -0.355 61.809 62.100 0.107 0.000 0.955 153 T CB 0.977 69.935 68.868 0.150 0.000 0.930 153 T HN 0.738 nan 8.240 nan 0.000 0.451 154 L N 3.391 124.644 121.223 0.049 0.000 2.456 154 L HA 0.307 4.648 4.340 0.001 0.000 0.272 154 L C 0.221 176.853 176.870 -0.397 0.000 1.189 154 L CA -0.039 54.784 54.840 -0.029 0.000 0.846 154 L CB 0.521 42.656 42.059 0.127 0.000 1.111 154 L HN 0.505 nan 8.230 nan 0.000 0.475 155 D N 3.349 123.269 120.400 -0.801 0.000 2.479 155 D HA 0.073 4.714 4.640 0.001 0.000 0.218 155 D C -0.295 175.876 176.300 -0.216 0.000 1.131 155 D CA -0.315 53.376 54.000 -0.515 0.000 0.916 155 D CB -0.114 40.322 40.800 -0.606 0.000 1.022 155 D HN 0.451 nan 8.370 nan 0.000 0.515 156 N N 2.884 121.508 118.700 -0.127 0.000 2.386 156 N HA 0.085 4.826 4.740 0.001 0.000 0.273 156 N C 1.336 176.817 175.510 -0.049 0.000 1.331 156 N CA 1.525 54.538 53.050 -0.061 0.000 0.891 156 N CB 0.132 38.586 38.487 -0.056 0.000 1.139 156 N HN 0.692 nan 8.380 nan 0.000 0.487 157 G N 1.682 110.468 108.800 -0.023 0.000 2.184 157 G HA2 -0.212 3.748 3.960 0.001 0.000 0.264 157 G HA3 -0.212 3.748 3.960 0.001 0.000 0.264 157 G C 0.573 175.467 174.900 -0.010 0.000 0.975 157 G CA 0.419 45.509 45.100 -0.018 0.000 0.642 157 G HN 0.907 nan 8.290 nan 0.000 0.536 158 G N -0.862 107.928 108.800 -0.016 0.000 2.588 158 G HA2 0.616 4.577 3.960 0.001 0.000 0.281 158 G HA3 0.616 4.577 3.960 0.001 0.000 0.281 158 G C 0.106 175.015 174.900 0.015 0.000 1.236 158 G CA -0.703 44.394 45.100 -0.005 0.000 0.969 158 G HN 0.566 nan 8.290 nan 0.000 0.504 159 I N 0.472 121.051 120.570 0.014 0.000 2.428 159 I HA 0.510 4.680 4.170 0.001 0.000 0.296 159 I C 0.414 176.484 176.117 -0.077 0.000 0.985 159 I CA -0.545 60.727 61.300 -0.047 0.000 1.260 159 I CB 1.820 39.797 38.000 -0.038 0.000 1.389 159 I HN 0.494 nan 8.210 nan 0.000 0.484 160 A N 5.904 128.495 122.820 -0.381 0.000 2.371 160 A HA 0.640 4.961 4.320 0.001 0.000 0.311 160 A C -0.991 176.203 177.584 -0.651 0.000 1.068 160 A CA -0.766 50.864 52.037 -0.678 0.000 0.744 160 A CB 0.991 19.186 19.000 -1.341 0.000 1.239 160 A HN 0.679 nan 8.150 nan 0.000 0.435 161 N N 0.902 119.295 118.700 -0.511 0.000 2.408 161 N HA 0.552 5.293 4.740 0.001 0.000 0.280 161 N C -1.091 174.158 175.510 -0.437 0.000 1.002 161 N CA -0.183 52.641 53.050 -0.376 0.000 0.907 161 N CB 1.974 40.324 38.487 -0.229 0.000 1.161 161 N HN 0.330 nan 8.380 nan 0.000 0.488 162 V N 1.801 121.411 119.914 -0.507 0.000 2.604 162 V HA 0.509 4.630 4.120 0.001 0.000 0.305 162 V C -0.185 175.661 176.094 -0.414 0.000 1.043 162 V CA -0.788 61.187 62.300 -0.543 0.000 0.888 162 V CB 2.262 33.487 31.823 -0.997 0.000 0.995 162 V HN 0.285 nan 8.190 nan 0.000 0.429 163 V N 5.824 125.600 119.914 -0.231 0.000 2.483 163 V HA 0.547 4.667 4.120 0.001 0.000 0.297 163 V C -0.490 175.543 176.094 -0.102 0.000 1.027 163 V CA -0.313 61.900 62.300 -0.145 0.000 0.855 163 V CB 1.721 33.477 31.823 -0.111 0.000 0.995 163 V HN 0.690 nan 8.190 nan 0.000 0.424 164 I N 4.730 125.255 120.570 -0.075 0.000 2.436 164 I HA 0.569 4.739 4.170 0.001 0.000 0.289 164 I C -0.316 175.717 176.117 -0.139 0.000 1.010 164 I CA -0.530 60.741 61.300 -0.048 0.000 1.098 164 I CB 1.930 39.959 38.000 0.048 0.000 1.266 164 I HN 0.507 nan 8.210 nan 0.000 0.434 165 K N 5.555 125.746 120.400 -0.349 0.000 2.427 165 K HA 0.459 4.779 4.320 0.001 0.000 0.252 165 K C -2.011 174.267 176.600 -0.537 0.000 0.931 165 K CA -0.705 55.259 56.287 -0.538 0.000 0.793 165 K CB 2.369 34.405 32.500 -0.773 0.000 1.211 165 K HN 0.482 nan 8.250 nan 0.000 0.426 166 Y N 2.515 122.370 120.300 -0.742 0.000 2.338 166 Y HA 0.294 4.844 4.550 0.001 0.000 0.333 166 Y C -1.464 174.246 175.900 -0.317 0.000 0.968 166 Y CA -1.057 56.688 58.100 -0.591 0.000 1.123 166 Y CB 1.510 39.316 38.460 -1.091 0.000 1.165 166 Y HN 0.640 nan 8.280 nan 0.000 0.452 167 D N 4.592 124.583 120.400 -0.682 0.000 2.427 167 D HA 0.432 5.072 4.640 0.001 0.000 0.226 167 D C 0.579 176.456 176.300 -0.706 0.000 1.076 167 D CA 0.143 53.850 54.000 -0.488 0.000 0.849 167 D CB 1.658 42.334 40.800 -0.208 0.000 1.052 167 D HN 0.702 nan 8.370 nan 0.000 0.515 168 A N 3.010 125.541 122.820 -0.481 0.000 1.978 168 A HA -0.159 4.162 4.320 0.001 0.000 0.220 168 A C 2.085 179.566 177.584 -0.171 0.000 1.170 168 A CA 1.898 53.771 52.037 -0.273 0.000 0.636 168 A CB -0.636 18.359 19.000 -0.008 0.000 0.810 168 A HN 0.630 nan 8.150 nan 0.000 0.448 169 S N -0.692 114.920 115.700 -0.145 0.000 2.423 169 S HA -0.116 4.354 4.470 0.001 0.000 0.231 169 S C 1.636 176.175 174.600 -0.101 0.000 1.014 169 S CA 1.797 59.942 58.200 -0.092 0.000 0.965 169 S CB -0.802 62.355 63.200 -0.071 0.000 0.785 169 S HN 0.819 nan 8.310 nan 0.000 0.495 170 T N -2.290 112.173 114.554 -0.151 0.000 2.985 170 T HA 0.380 4.730 4.350 0.001 0.000 0.254 170 T C 0.464 175.088 174.700 -0.126 0.000 1.021 170 T CA -0.078 61.948 62.100 -0.124 0.000 0.957 170 T CB -0.398 68.393 68.868 -0.129 0.000 1.047 170 T HN 0.393 nan 8.240 nan 0.000 0.511 171 K N 0.629 120.904 120.400 -0.209 0.000 3.281 171 K HA -0.117 4.203 4.320 0.001 0.000 0.295 171 K C -0.521 176.056 176.600 -0.039 0.000 1.233 171 K CA 0.473 56.686 56.287 -0.123 0.000 0.866 171 K CB -2.057 30.462 32.500 0.031 0.000 1.265 171 K HN 0.553 nan 8.250 nan 0.000 0.482 172 I N 1.631 122.106 120.570 -0.157 0.000 2.342 172 I HA 0.150 4.320 4.170 0.001 0.000 0.291 172 I C 0.054 176.264 176.117 0.156 0.000 1.010 172 I CA -0.904 60.389 61.300 -0.012 0.000 1.308 172 I CB 0.847 38.783 38.000 -0.108 0.000 1.400 172 I HN -0.009 nan 8.210 nan 0.000 0.488 173 L N 8.662 130.061 121.223 0.294 0.000 2.277 173 L HA 0.390 4.731 4.340 0.001 0.000 0.284 173 L C -0.617 176.435 176.870 0.304 0.000 1.028 173 L CA -0.002 55.049 54.840 0.351 0.000 0.835 173 L CB 0.231 42.471 42.059 0.302 0.000 1.215 173 L HN 0.558 nan 8.230 nan 0.000 0.425 174 H N 3.220 122.314 119.070 0.039 0.000 2.489 174 H HA 0.737 5.293 4.556 0.001 0.000 0.343 174 H C -0.716 174.635 175.328 0.038 0.000 1.086 174 H CA -1.335 54.731 56.048 0.030 0.000 1.198 174 H CB 1.760 31.521 29.762 -0.002 0.000 1.490 174 H HN 0.436 nan 8.280 nan 0.000 0.504 175 V N 2.657 122.653 119.914 0.138 0.000 2.680 175 V HA 0.658 4.778 4.120 0.001 0.000 0.309 175 V C -1.146 174.998 176.094 0.084 0.000 1.052 175 V CA -0.655 61.696 62.300 0.085 0.000 0.908 175 V CB 1.655 33.548 31.823 0.118 0.000 1.001 175 V HN 0.667 nan 8.190 nan 0.000 0.431 176 V N 6.607 126.543 119.914 0.036 0.000 2.540 176 V HA 0.601 4.722 4.120 0.001 0.000 0.302 176 V C -0.589 175.489 176.094 -0.027 0.000 1.035 176 V CA -0.554 61.756 62.300 0.016 0.000 0.873 176 V CB 1.486 33.297 31.823 -0.020 0.000 0.992 176 V HN 0.955 nan 8.190 nan 0.000 0.428 177 L N 6.472 127.686 121.223 -0.016 0.000 2.349 177 L HA 0.832 5.173 4.340 0.001 0.000 0.278 177 L C -0.865 175.881 176.870 -0.206 0.000 0.996 177 L CA -0.075 54.675 54.840 -0.149 0.000 0.825 177 L CB 1.778 43.767 42.059 -0.116 0.000 1.243 177 L HN 0.436 nan 8.230 nan 0.000 0.412 178 V N 5.536 125.230 119.914 -0.367 0.000 2.656 178 V HA 0.482 4.603 4.120 0.001 0.000 0.307 178 V C -0.974 174.872 176.094 -0.414 0.000 1.051 178 V CA -0.313 61.816 62.300 -0.286 0.000 0.893 178 V CB 1.821 33.543 31.823 -0.168 0.000 0.999 178 V HN 0.531 nan 8.190 nan 0.000 0.426 179 F N 6.426 126.362 119.950 -0.024 0.000 2.307 179 F HA 0.418 4.945 4.527 0.001 0.000 0.369 179 F C -1.134 174.646 175.800 -0.033 0.000 1.076 179 F CA -2.443 55.533 58.000 -0.040 0.000 1.149 179 F CB 1.405 40.428 39.000 0.038 0.000 1.410 179 F HN 0.363 nan 8.300 nan 0.000 0.481 180 P HA -0.214 nan 4.420 nan 0.000 0.216 180 P C 1.565 178.899 177.300 0.057 0.000 1.154 180 P CA 1.473 64.599 63.100 0.044 0.000 0.865 180 P CB 0.379 32.083 31.700 0.006 0.000 0.789 181 S N -0.411 115.330 115.700 0.069 0.000 2.399 181 S HA -0.026 4.445 4.470 0.001 0.000 0.231 181 S C 1.903 176.531 174.600 0.047 0.000 1.022 181 S CA 0.965 59.191 58.200 0.043 0.000 0.983 181 S CB -0.654 62.562 63.200 0.027 0.000 0.803 181 S HN 0.172 nan 8.310 nan 0.000 0.480 182 L N -0.113 121.159 121.223 0.082 0.000 2.529 182 L HA 0.260 4.600 4.340 0.001 0.000 0.223 182 L C 1.765 178.681 176.870 0.077 0.000 1.113 182 L CA 0.460 55.344 54.840 0.074 0.000 0.861 182 L CB -0.574 41.535 42.059 0.085 0.000 1.012 182 L HN 0.464 nan 8.230 nan 0.000 0.461 183 G N 1.299 110.148 108.800 0.081 0.000 2.155 183 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 183 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 183 G C 0.442 175.362 174.900 0.034 0.000 0.983 183 G CA 0.601 45.728 45.100 0.044 0.000 0.676 183 G HN 0.433 nan 8.290 nan 0.000 0.528 184 T N -1.001 113.609 114.554 0.093 0.000 2.910 184 T HA 0.704 5.054 4.350 0.001 0.000 0.293 184 T C 0.158 174.795 174.700 -0.105 0.000 1.015 184 T CA -0.519 61.587 62.100 0.009 0.000 1.094 184 T CB 2.260 71.235 68.868 0.179 0.000 0.968 184 T HN 0.549 nan 8.240 nan 0.000 0.521 185 I N 2.306 122.660 120.570 -0.361 0.000 2.499 185 I HA 0.405 4.575 4.170 0.001 0.000 0.288 185 I C -1.283 174.517 176.117 -0.528 0.000 1.048 185 I CA -1.117 59.997 61.300 -0.310 0.000 1.062 185 I CB 1.667 39.569 38.000 -0.163 0.000 1.238 185 I HN 0.653 nan 8.210 nan 0.000 0.426 186 Y N 3.109 123.419 120.300 0.018 0.000 2.446 186 Y HA 0.641 5.191 4.550 0.001 0.000 0.345 186 Y C 0.274 176.198 175.900 0.040 0.000 0.984 186 Y CA -0.801 57.336 58.100 0.061 0.000 1.058 186 Y CB 2.386 40.906 38.460 0.100 0.000 1.220 186 Y HN 0.397 nan 8.280 nan 0.000 0.455 187 T N 4.274 118.944 114.554 0.192 0.000 2.912 187 T HA 0.762 5.112 4.350 0.001 0.000 0.299 187 T C -1.700 173.083 174.700 0.139 0.000 1.052 187 T CA -0.515 61.665 62.100 0.133 0.000 0.996 187 T CB 0.902 69.818 68.868 0.079 0.000 1.070 187 T HN 0.675 nan 8.240 nan 0.000 0.465 188 I N 2.892 123.537 120.570 0.126 0.000 2.775 188 I HA 0.783 4.953 4.170 0.001 0.000 0.295 188 I C -1.520 174.665 176.117 0.113 0.000 1.287 188 I CA -0.588 60.781 61.300 0.114 0.000 1.029 188 I CB 1.807 39.877 38.000 0.117 0.000 1.282 188 I HN 0.918 nan 8.210 nan 0.000 0.426 189 A N 4.533 127.409 122.820 0.094 0.000 2.587 189 A HA 0.857 5.178 4.320 0.001 0.000 0.293 189 A C -1.857 175.773 177.584 0.078 0.000 1.087 189 A CA -0.362 51.734 52.037 0.099 0.000 0.692 189 A CB 2.017 21.052 19.000 0.060 0.000 1.291 189 A HN 0.670 nan 8.150 nan 0.000 0.407 190 D N -0.524 119.930 120.400 0.090 0.000 2.671 190 D HA 0.413 5.053 4.640 0.001 0.000 0.273 190 D C -1.444 174.910 176.300 0.090 0.000 1.264 190 D CA -0.303 53.742 54.000 0.075 0.000 0.788 190 D CB 1.264 42.110 40.800 0.076 0.000 1.324 190 D HN 0.455 nan 8.370 nan 0.000 0.424 191 I N 1.348 121.960 120.570 0.070 0.000 2.342 191 I HA 0.423 4.593 4.170 0.001 0.000 0.291 191 I C -0.403 175.774 176.117 0.100 0.000 1.010 191 I CA -0.641 60.707 61.300 0.079 0.000 1.308 191 I CB 1.375 39.399 38.000 0.040 0.000 1.400 191 I HN 0.032 nan 8.210 nan 0.000 0.488 192 V N 5.202 125.215 119.914 0.165 0.000 2.623 192 V HA 0.226 4.347 4.120 0.001 0.000 0.304 192 V C -0.694 175.501 176.094 0.169 0.000 1.054 192 V CA -0.658 61.723 62.300 0.135 0.000 0.882 192 V CB 2.199 34.092 31.823 0.116 0.000 1.002 192 V HN 0.596 nan 8.190 nan 0.000 0.424 193 D N 4.080 124.524 120.400 0.074 0.000 2.479 193 D HA 0.358 4.998 4.640 0.001 0.000 0.218 193 D C 1.113 177.398 176.300 -0.026 0.000 1.131 193 D CA -0.132 53.899 54.000 0.051 0.000 0.916 193 D CB 1.236 42.031 40.800 -0.008 0.000 1.022 193 D HN 0.450 nan 8.370 nan 0.000 0.515 194 L N 2.899 124.109 121.223 -0.021 0.000 2.043 194 L HA -0.201 4.140 4.340 0.001 0.000 0.212 194 L C 2.430 179.175 176.870 -0.208 0.000 1.075 194 L CA 1.140 55.929 54.840 -0.085 0.000 0.752 194 L CB -0.250 41.776 42.059 -0.055 0.000 0.891 194 L HN 0.369 nan 8.230 nan 0.000 0.432 195 K N -0.319 119.839 120.400 -0.403 0.000 2.152 195 K HA -0.261 4.059 4.320 0.001 0.000 0.206 195 K C 2.149 178.332 176.600 -0.696 0.000 1.048 195 K CA 1.436 57.117 56.287 -1.009 0.000 0.933 195 K CB 0.092 32.076 32.500 -0.860 0.000 0.721 195 K HN 0.126 nan 8.250 nan 0.000 0.447 196 Q N -0.364 119.233 119.800 -0.337 0.000 2.331 196 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 196 Q C 1.698 177.637 176.000 -0.101 0.000 0.944 196 Q CA 0.955 56.643 55.803 -0.191 0.000 0.892 196 Q CB 0.647 29.311 28.738 -0.122 0.000 0.983 196 Q HN 0.379 nan 8.270 nan 0.000 0.482 197 V N -4.075 115.791 119.914 -0.079 0.000 3.307 197 V HA 0.366 4.487 4.120 0.001 0.000 0.244 197 V C 0.678 176.799 176.094 0.045 0.000 1.196 197 V CA 0.053 62.342 62.300 -0.019 0.000 1.132 197 V CB 0.159 31.966 31.823 -0.028 0.000 0.875 197 V HN 0.014 nan 8.190 nan 0.000 0.468 198 L N 1.745 123.018 121.223 0.082 0.000 2.313 198 L HA 0.619 4.960 4.340 0.001 0.000 0.268 198 L C -2.322 174.780 176.870 0.387 0.000 1.010 198 L CA -2.127 52.827 54.840 0.190 0.000 0.814 198 L CB 2.179 44.349 42.059 0.184 0.000 1.304 198 L HN 0.066 nan 8.230 nan 0.000 0.441 199 P HA 0.160 nan 4.420 nan 0.000 0.279 199 P C -0.264 177.211 177.300 0.292 0.000 1.276 199 P CA -0.405 62.901 63.100 0.343 0.000 0.801 199 P CB 0.875 32.656 31.700 0.136 0.000 1.127 200 E N -0.556 119.503 120.200 -0.234 0.000 2.110 200 E HA -0.045 4.306 4.350 0.001 0.000 0.193 200 E C 0.240 176.741 176.600 -0.165 0.000 0.988 200 E CA 1.125 57.160 56.400 -0.609 0.000 0.804 200 E CB -0.113 29.116 29.700 -0.784 0.000 0.745 200 E HN 0.340 nan 8.360 nan 0.000 0.458 201 S N 0.397 116.045 115.700 -0.087 0.000 2.475 201 S HA 0.456 4.926 4.470 0.001 0.000 0.298 201 S C -0.271 174.327 174.600 -0.003 0.000 1.119 201 S CA -0.830 57.350 58.200 -0.034 0.000 1.085 201 S CB 1.932 65.101 63.200 -0.050 0.000 1.028 201 S HN 0.164 nan 8.310 nan 0.000 0.489 202 V N 1.000 120.911 119.914 -0.006 0.000 3.165 202 V HA 0.684 4.804 4.120 0.001 0.000 0.309 202 V C -1.140 174.904 176.094 -0.083 0.000 1.267 202 V CA -1.206 61.075 62.300 -0.031 0.000 1.067 202 V CB 1.742 33.558 31.823 -0.013 0.000 1.082 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.494 118.119 118.700 -0.145 0.000 2.319 203 N HA 0.797 5.538 4.740 0.001 0.000 0.305 203 N C -1.093 174.190 175.510 -0.379 0.000 1.103 203 N CA -0.710 52.218 53.050 -0.203 0.000 0.815 203 N CB 2.449 40.819 38.487 -0.195 0.000 1.288 203 N HN 0.940 nan 8.380 nan 0.000 0.493 204 V N -1.390 118.294 119.914 -0.383 0.000 2.769 204 V HA 1.052 5.173 4.120 0.001 0.000 0.312 204 V C 0.278 176.065 176.094 -0.512 0.000 1.061 204 V CA -0.369 61.587 62.300 -0.574 0.000 0.931 204 V CB 1.030 32.604 31.823 -0.415 0.000 1.010 204 V HN 0.838 nan 8.190 nan 0.000 0.433 205 G N 2.060 110.247 108.800 -1.022 0.000 2.341 205 G HA2 0.602 4.562 3.960 0.001 0.000 0.299 205 G HA3 0.602 4.562 3.960 0.001 0.000 0.299 205 G C -1.973 172.289 174.900 -1.064 0.000 1.274 205 G CA -0.679 43.917 45.100 -0.841 0.000 0.853 205 G HN 0.751 nan 8.290 nan 0.000 0.493 206 F N -0.185 119.609 119.950 -0.259 0.000 2.611 206 F HA 0.884 5.412 4.527 0.001 0.000 0.324 206 F C 0.535 176.377 175.800 0.070 0.000 1.061 206 F CA -0.790 57.141 58.000 -0.115 0.000 0.954 206 F CB 2.591 41.389 39.000 -0.337 0.000 1.301 206 F HN 0.583 nan 8.300 nan 0.000 0.482 207 S N 0.449 116.253 115.700 0.173 0.000 2.537 207 S HA 0.904 5.375 4.470 0.001 0.000 0.271 207 S C -1.560 173.006 174.600 -0.057 0.000 1.148 207 S CA -0.190 58.007 58.200 -0.005 0.000 0.868 207 S CB 1.451 64.512 63.200 -0.232 0.000 1.115 207 S HN 1.208 nan 8.310 nan 0.000 0.461 208 A N 1.607 124.375 122.820 -0.088 0.000 2.599 208 A HA 1.027 5.347 4.320 0.001 0.000 0.290 208 A C -1.063 176.426 177.584 -0.158 0.000 1.101 208 A CA -0.165 51.755 52.037 -0.194 0.000 0.674 208 A CB 0.968 19.703 19.000 -0.442 0.000 1.277 208 A HN 1.953 nan 8.150 nan 0.000 0.419 209 A N -0.342 122.352 122.820 -0.210 0.000 2.612 209 A HA 0.902 5.222 4.320 0.001 0.000 0.293 209 A C -0.231 177.355 177.584 0.003 0.000 1.075 209 A CA 0.210 52.201 52.037 -0.077 0.000 0.680 209 A CB 0.855 19.829 19.000 -0.044 0.000 1.279 209 A HN 2.174 nan 8.150 nan 0.000 0.411 210 T N -1.033 113.564 114.554 0.071 0.000 2.938 210 T HA 0.720 5.071 4.350 0.001 0.000 0.285 210 T C 0.825 175.552 174.700 0.045 0.000 1.028 210 T CA -0.098 62.091 62.100 0.148 0.000 1.005 210 T CB 0.961 69.954 68.868 0.209 0.000 1.157 210 T HN 1.981 nan 8.240 nan 0.000 0.550 211 G N 0.348 109.192 108.800 0.072 0.000 2.257 211 G HA2 0.214 4.174 3.960 0.001 0.000 0.235 211 G HA3 0.214 4.174 3.960 0.001 0.000 0.235 211 G C -0.293 174.566 174.900 -0.067 0.000 1.225 211 G CA -0.080 45.017 45.100 -0.005 0.000 0.878 211 G HN 0.934 nan 8.290 nan 0.000 0.505 212 D N 2.144 122.447 120.400 -0.162 0.000 2.302 212 D HA 0.310 4.950 4.640 0.001 0.000 0.248 212 D C -1.025 175.104 176.300 -0.284 0.000 1.094 212 D CA -1.677 52.184 54.000 -0.232 0.000 0.897 212 D CB 1.433 42.132 40.800 -0.168 0.000 1.200 212 D HN 0.053 nan 8.370 nan 0.000 0.429 213 P HA -0.196 nan 4.420 nan 0.000 0.216 213 P C 1.179 178.405 177.300 -0.123 0.000 1.150 213 P CA 1.387 64.084 63.100 -0.671 0.000 0.843 213 P CB -0.014 31.288 31.700 -0.662 0.000 0.787 214 S N -1.142 114.496 115.700 -0.102 0.000 2.440 214 S HA -0.125 4.345 4.470 0.001 0.000 0.240 214 S C 2.169 176.790 174.600 0.036 0.000 1.014 214 S CA 1.421 59.611 58.200 -0.017 0.000 0.980 214 S CB -1.832 61.353 63.200 -0.025 0.000 0.775 214 S HN 0.246 nan 8.310 nan 0.000 0.499 215 G N 1.020 109.850 108.800 0.050 0.000 2.650 215 G HA2 0.069 4.030 3.960 0.001 0.000 0.214 215 G HA3 0.069 4.030 3.960 0.001 0.000 0.214 215 G C 0.525 175.529 174.900 0.172 0.000 1.136 215 G CA 0.064 45.221 45.100 0.095 0.000 0.789 215 G HN 0.580 nan 8.290 nan 0.000 0.536 216 K N -0.943 119.607 120.400 0.251 0.000 3.069 216 K HA -0.152 4.169 4.320 0.001 0.000 0.267 216 K C -0.504 176.178 176.600 0.137 0.000 1.082 216 K CA 0.783 57.213 56.287 0.239 0.000 0.782 216 K CB -0.901 31.674 32.500 0.126 0.000 1.230 216 K HN 0.346 nan 8.250 nan 0.000 0.488 217 Q N 0.093 120.002 119.800 0.183 0.000 2.337 217 Q HA 0.220 4.560 4.340 0.001 0.000 0.264 217 Q C 0.304 176.220 176.000 -0.140 0.000 1.007 217 Q CA -0.311 55.478 55.803 -0.024 0.000 0.727 217 Q CB 1.523 30.270 28.738 0.015 0.000 1.256 217 Q HN 0.167 nan 8.270 nan 0.000 0.467 218 R N 0.757 120.933 120.500 -0.540 0.000 2.235 218 R HA 0.019 4.360 4.340 0.001 0.000 0.213 218 R C 0.766 176.848 176.300 -0.363 0.000 1.059 218 R CA 0.569 56.186 56.100 -0.804 0.000 0.997 218 R CB 0.415 30.101 30.300 -1.022 0.000 0.884 218 R HN 0.367 nan 8.270 nan 0.000 0.462 219 N N 0.749 119.282 118.700 -0.278 0.000 2.461 219 N HA 0.007 4.748 4.740 0.001 0.000 0.188 219 N C -0.029 175.542 175.510 0.103 0.000 1.134 219 N CA 0.316 53.277 53.050 -0.149 0.000 0.878 219 N CB 0.493 38.844 38.487 -0.226 0.000 0.972 219 N HN 0.084 nan 8.380 nan 0.000 0.456 220 A N 0.587 123.456 122.820 0.082 0.000 3.026 220 A HA 0.350 4.671 4.320 0.001 0.000 0.272 220 A C 0.522 178.236 177.584 0.217 0.000 1.782 220 A CA 0.117 52.254 52.037 0.167 0.000 1.451 220 A CB -0.432 18.676 19.000 0.179 0.000 1.081 220 A HN 0.077 nan 8.150 nan 0.000 0.611 221 T N 0.175 114.873 114.554 0.240 0.000 2.711 221 T HA 0.655 5.006 4.350 0.001 0.000 0.302 221 T C -1.501 173.272 174.700 0.121 0.000 1.373 221 T CA 0.090 62.324 62.100 0.223 0.000 1.000 221 T CB 1.320 70.352 68.868 0.274 0.000 1.483 221 T HN 0.932 nan 8.240 nan 0.000 0.499 222 E N -0.584 119.637 120.200 0.035 0.000 2.421 222 E HA 0.421 4.771 4.350 0.001 0.000 0.278 222 E C -1.325 175.127 176.600 -0.247 0.000 1.141 222 E CA -1.083 55.236 56.400 -0.135 0.000 0.880 222 E CB 0.288 29.899 29.700 -0.149 0.000 1.381 222 E HN 0.742 nan 8.360 nan 0.000 0.436 223 T N -1.499 112.881 114.554 -0.291 0.000 2.902 223 T HA 0.536 4.886 4.350 0.001 0.000 0.280 223 T C -0.441 173.956 174.700 -0.506 0.000 0.992 223 T CA -0.473 61.475 62.100 -0.254 0.000 1.015 223 T CB 0.667 69.467 68.868 -0.114 0.000 1.044 223 T HN 0.572 nan 8.240 nan 0.000 0.520 224 H N 0.096 119.177 119.070 0.019 0.000 2.538 224 H HA 0.343 4.900 4.556 0.001 0.000 0.239 224 H C -1.140 174.164 175.328 -0.040 0.000 1.401 224 H CA -0.795 55.252 56.048 -0.001 0.000 1.499 224 H CB 0.311 30.063 29.762 -0.016 0.000 1.624 224 H HN 0.569 nan 8.280 nan 0.000 0.524 225 D N 2.340 122.775 120.400 0.059 0.000 2.168 225 D HA 0.227 4.868 4.640 0.001 0.000 0.246 225 D C 0.194 176.494 176.300 0.001 0.000 1.050 225 D CA -0.439 53.562 54.000 0.002 0.000 0.857 225 D CB 2.205 43.015 40.800 0.017 0.000 1.169 225 D HN 0.296 nan 8.370 nan 0.000 0.453 226 I N 2.922 123.399 120.570 -0.155 0.000 2.339 226 I HA 0.066 4.236 4.170 0.001 0.000 0.290 226 I C 1.060 177.227 176.117 0.083 0.000 0.994 226 I CA -0.491 60.705 61.300 -0.173 0.000 1.191 226 I CB 1.708 39.307 38.000 -0.668 0.000 1.343 226 I HN 0.217 nan 8.210 nan 0.000 0.458 227 L N 4.093 125.464 121.223 0.247 0.000 2.253 227 L HA 0.140 4.481 4.340 0.001 0.000 0.205 227 L C 0.991 178.126 176.870 0.442 0.000 1.078 227 L CA 0.963 55.996 54.840 0.321 0.000 0.805 227 L CB -0.780 41.381 42.059 0.170 0.000 0.963 227 L HN 0.748 nan 8.230 nan 0.000 0.459 228 S N -3.051 112.916 115.700 0.445 0.000 2.625 228 S HA 0.584 5.055 4.470 0.001 0.000 0.271 228 S C -1.995 172.998 174.600 0.655 0.000 1.161 228 S CA -0.708 57.704 58.200 0.353 0.000 0.820 228 S CB 2.620 65.946 63.200 0.210 0.000 1.137 228 S HN 0.120 nan 8.310 nan 0.000 0.470 229 W N 1.615 123.161 121.300 0.410 0.000 4.020 229 W HA 0.594 5.254 4.660 0.001 0.000 0.293 229 W C -1.635 175.196 176.519 0.520 0.000 1.236 229 W CA -0.243 57.460 57.345 0.596 0.000 1.265 229 W CB 1.092 31.055 29.460 0.838 0.000 1.248 229 W HN 1.260 nan 8.180 nan 0.000 0.501 230 S N 4.620 120.514 115.700 0.324 0.000 2.548 230 S HA 0.891 5.362 4.470 0.001 0.000 0.286 230 S C -1.532 172.896 174.600 -0.287 0.000 1.098 230 S CA -0.668 57.459 58.200 -0.122 0.000 0.930 230 S CB 2.685 65.858 63.200 -0.044 0.000 1.070 230 S HN 0.694 nan 8.310 nan 0.000 0.480 231 F N 1.017 120.396 119.950 -0.953 0.000 2.591 231 F HA 0.748 5.275 4.527 0.001 0.000 0.309 231 F C -0.810 174.571 175.800 -0.699 0.000 1.098 231 F CA -0.134 57.341 58.000 -0.874 0.000 0.937 231 F CB 2.135 40.255 39.000 -1.467 0.000 1.250 231 F HN 0.798 nan 8.300 nan 0.000 0.447 232 S N 3.920 118.995 115.700 -1.042 0.000 2.614 232 S HA 0.882 5.352 4.470 0.001 0.000 0.275 232 S C -1.573 172.665 174.600 -0.603 0.000 1.161 232 S CA -0.146 57.699 58.200 -0.592 0.000 0.969 232 S CB 1.166 64.169 63.200 -0.327 0.000 1.059 232 S HN 1.188 nan 8.310 nan 0.000 0.482 233 A N 3.002 125.672 122.820 -0.249 0.000 2.414 233 A HA 0.866 5.187 4.320 0.001 0.000 0.306 233 A C -0.723 176.896 177.584 0.058 0.000 1.054 233 A CA -0.626 51.398 52.037 -0.023 0.000 0.724 233 A CB 1.949 21.064 19.000 0.192 0.000 1.267 233 A HN 0.671 nan 8.150 nan 0.000 0.418 234 S N 1.635 117.387 115.700 0.087 0.000 2.605 234 S HA 0.571 5.041 4.470 0.001 0.000 0.308 234 S C -1.142 173.524 174.600 0.111 0.000 1.113 234 S CA -0.448 57.798 58.200 0.076 0.000 1.049 234 S CB 1.237 64.461 63.200 0.039 0.000 1.001 234 S HN 0.657 nan 8.310 nan 0.000 0.480 235 L N 6.551 127.836 121.223 0.105 0.000 2.366 235 L HA 0.495 4.835 4.340 0.001 0.000 0.266 235 L C -2.473 174.447 176.870 0.084 0.000 1.010 235 L CA -2.057 52.853 54.840 0.117 0.000 0.879 235 L CB 1.210 43.346 42.059 0.129 0.000 1.228 235 L HN 0.398 nan 8.230 nan 0.000 0.439 236 P HA 0.298 nan 4.420 nan 0.000 0.268 236 P C 0.240 177.574 177.300 0.056 0.000 1.204 236 P CA 0.700 63.833 63.100 0.056 0.000 0.768 236 P CB 1.050 32.779 31.700 0.048 0.000 0.842 237 G N 0.000 108.826 108.800 0.043 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.123 45.100 0.039 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925