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 2e7q_1_D 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 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 T N 2.562 117.136 114.554 0.035 0.000 3.068 2 T HA 0.431 4.781 4.350 0.000 0.000 0.364 2 T C -0.471 174.246 174.700 0.028 0.000 1.161 2 T CA -0.334 61.781 62.100 0.026 0.000 1.155 2 T CB -0.169 68.702 68.868 0.005 0.000 1.060 2 T HN 0.642 nan 8.240 nan 0.000 0.513 3 I N 3.751 124.353 120.570 0.052 0.000 2.428 3 I HA 0.580 4.750 4.170 0.000 0.000 0.289 3 I C -0.305 175.824 176.117 0.020 0.000 1.019 3 I CA 0.168 61.513 61.300 0.075 0.000 1.351 3 I CB 0.529 38.613 38.000 0.141 0.000 1.412 3 I HN 0.649 nan 8.210 nan 0.000 0.513 4 S N 6.906 122.600 115.700 -0.010 0.000 2.592 4 S HA 0.554 5.024 4.470 0.000 0.000 0.275 4 S C -0.828 173.701 174.600 -0.119 0.000 1.169 4 S CA -0.847 57.262 58.200 -0.152 0.000 0.958 4 S CB 0.958 64.064 63.200 -0.157 0.000 1.095 4 S HN 0.608 nan 8.310 nan 0.000 0.471 5 F N 0.647 120.462 119.950 -0.225 0.000 2.679 5 F HA 0.962 5.489 4.527 0.000 0.000 0.341 5 F C -0.471 175.085 175.800 -0.407 0.000 1.095 5 F CA -1.032 56.766 58.000 -0.337 0.000 1.004 5 F CB 0.890 39.617 39.000 -0.455 0.000 1.388 5 F HN 0.729 nan 8.300 nan 0.000 0.505 6 N N -1.033 117.531 118.700 -0.226 0.000 2.710 6 N HA 0.644 5.384 4.740 0.000 0.000 0.257 6 N C -2.389 172.762 175.510 -0.599 0.000 1.327 6 N CA -0.658 52.223 53.050 -0.282 0.000 0.861 6 N CB 1.740 40.131 38.487 -0.161 0.000 1.532 6 N HN 0.599 nan 8.380 nan 0.000 0.499 7 F N 0.931 120.917 119.950 0.059 0.000 2.607 7 F HA 0.364 4.891 4.527 0.000 0.000 0.322 7 F C 0.431 176.149 175.800 -0.137 0.000 1.176 7 F CA -0.703 57.237 58.000 -0.100 0.000 0.977 7 F CB 1.953 40.778 39.000 -0.291 0.000 1.242 7 F HN 0.458 nan 8.300 nan 0.000 0.465 8 N N 1.200 119.915 118.700 0.024 0.000 2.325 8 N HA 0.368 5.108 4.740 0.000 0.000 0.182 8 N C 0.233 175.718 175.510 -0.042 0.000 1.088 8 N CA 0.600 53.654 53.050 0.007 0.000 0.879 8 N CB 0.564 39.058 38.487 0.011 0.000 0.983 8 N HN 0.762 nan 8.380 nan 0.000 0.471 9 Q N -0.431 119.278 119.800 -0.152 0.000 2.903 9 Q HA 0.457 4.797 4.340 0.000 0.000 0.277 9 Q C -1.813 173.982 176.000 -0.343 0.000 0.933 9 Q CA -0.871 54.816 55.803 -0.194 0.000 0.822 9 Q CB 0.117 28.848 28.738 -0.011 0.000 1.693 9 Q HN 0.137 nan 8.270 nan 0.000 0.447 10 F N 0.478 120.486 119.950 0.098 0.000 2.399 10 F HA 0.768 5.295 4.527 0.000 0.000 0.334 10 F C 1.258 177.094 175.800 0.059 0.000 1.097 10 F CA 0.431 58.462 58.000 0.051 0.000 1.076 10 F CB 1.719 40.685 39.000 -0.057 0.000 1.162 10 F HN 1.044 nan 8.300 nan 0.000 0.495 11 H N 1.043 120.243 119.070 0.217 0.000 2.466 11 H HA 0.534 5.091 4.556 0.000 0.000 0.338 11 H C -0.201 175.201 175.328 0.124 0.000 1.091 11 H CA -1.213 54.921 56.048 0.144 0.000 1.207 11 H CB 1.069 30.902 29.762 0.118 0.000 1.466 11 H HN 0.760 nan 8.280 nan 0.000 0.493 12 Q N 1.733 121.587 119.800 0.090 0.000 2.310 12 Q HA 0.273 4.613 4.340 0.000 0.000 0.315 12 Q C 0.792 176.825 176.000 0.056 0.000 1.081 12 Q CA 1.474 57.314 55.803 0.062 0.000 0.981 12 Q CB -0.519 28.247 28.738 0.046 0.000 1.184 12 Q HN 1.670 nan 8.270 nan 0.000 0.389 13 N N 1.896 120.622 118.700 0.042 0.000 2.726 13 N HA -0.218 4.522 4.740 0.000 0.000 0.253 13 N C -0.752 174.789 175.510 0.052 0.000 1.059 13 N CA 1.003 54.074 53.050 0.035 0.000 0.701 13 N CB -1.849 36.655 38.487 0.029 0.000 0.899 13 N HN 0.783 nan 8.380 nan 0.000 0.548 14 E N -0.262 119.978 120.200 0.067 0.000 2.130 14 E HA 0.589 4.939 4.350 0.000 0.000 0.284 14 E C 1.377 178.019 176.600 0.071 0.000 1.018 14 E CA 0.762 57.223 56.400 0.102 0.000 0.817 14 E CB 0.764 30.557 29.700 0.154 0.000 1.078 14 E HN 0.740 nan 8.360 nan 0.000 0.396 15 E N 4.199 124.437 120.200 0.062 0.000 2.058 15 E HA -0.256 4.094 4.350 0.000 0.000 0.194 15 E C 1.422 178.014 176.600 -0.013 0.000 0.997 15 E CA 1.642 58.053 56.400 0.018 0.000 0.801 15 E CB -0.773 28.934 29.700 0.011 0.000 0.746 15 E HN 0.660 nan 8.360 nan 0.000 0.450 16 Q N -0.609 119.207 119.800 0.028 0.000 2.297 16 Q HA 0.063 4.403 4.340 0.000 0.000 0.208 16 Q C 0.833 176.770 176.000 -0.105 0.000 0.981 16 Q CA 0.509 56.276 55.803 -0.059 0.000 0.876 16 Q CB -0.259 28.570 28.738 0.152 0.000 0.921 16 Q HN 0.513 nan 8.270 nan 0.000 0.446 17 L N 0.437 121.663 121.223 0.005 0.000 2.334 17 L HA 0.451 4.791 4.340 0.000 0.000 0.275 17 L C 0.311 177.155 176.870 -0.043 0.000 1.036 17 L CA -0.589 54.246 54.840 -0.009 0.000 0.807 17 L CB 1.331 43.391 42.059 0.001 0.000 1.231 17 L HN -0.206 nan 8.230 nan 0.000 0.438 18 K N 3.417 123.790 120.400 -0.045 0.000 2.464 18 K HA 0.549 4.869 4.320 0.000 0.000 0.252 18 K C -1.041 175.536 176.600 -0.037 0.000 1.000 18 K CA -0.584 55.674 56.287 -0.048 0.000 0.951 18 K CB 0.784 33.248 32.500 -0.061 0.000 1.183 18 K HN 0.314 nan 8.250 nan 0.000 0.445 19 L N 1.840 123.039 121.223 -0.041 0.000 2.371 19 L HA 0.422 4.762 4.340 0.000 0.000 0.272 19 L C 0.618 177.468 176.870 -0.033 0.000 1.124 19 L CA -0.034 54.780 54.840 -0.045 0.000 0.816 19 L CB 1.474 43.500 42.059 -0.055 0.000 1.129 19 L HN 0.765 nan 8.230 nan 0.000 0.448 20 Q N 3.196 122.980 119.800 -0.028 0.000 2.397 20 Q HA 0.589 4.929 4.340 0.000 0.000 0.275 20 Q C -0.283 175.702 176.000 -0.024 0.000 1.090 20 Q CA -0.969 54.821 55.803 -0.022 0.000 0.809 20 Q CB 2.647 31.378 28.738 -0.011 0.000 1.362 20 Q HN 0.439 nan 8.270 nan 0.000 0.431 21 R N 0.798 121.283 120.500 -0.024 0.000 3.923 21 R HA -0.238 4.102 4.340 0.000 0.000 0.400 21 R C 0.405 176.690 176.300 -0.024 0.000 0.241 21 R CA 1.886 57.971 56.100 -0.026 0.000 1.284 21 R CB -1.495 28.787 30.300 -0.029 0.000 1.006 21 R HN 0.835 nan 8.270 nan 0.000 0.559 22 D N 1.547 121.933 120.400 -0.024 0.000 2.371 22 D HA 0.178 4.818 4.640 0.000 0.000 0.221 22 D C 0.350 176.637 176.300 -0.022 0.000 0.986 22 D CA 1.055 55.045 54.000 -0.017 0.000 0.899 22 D CB -0.132 40.662 40.800 -0.010 0.000 0.902 22 D HN 0.574 nan 8.370 nan 0.000 0.530 23 A N 1.085 123.885 122.820 -0.034 0.000 2.548 23 A HA 0.300 4.620 4.320 0.000 0.000 0.247 23 A C 0.519 178.071 177.584 -0.054 0.000 1.067 23 A CA 0.305 52.310 52.037 -0.053 0.000 0.757 23 A CB 0.189 19.149 19.000 -0.067 0.000 0.996 23 A HN 0.060 nan 8.150 nan 0.000 0.504 24 R N 1.412 121.875 120.500 -0.061 0.000 2.764 24 R HA 0.574 4.914 4.340 0.000 0.000 0.270 24 R C -1.487 174.775 176.300 -0.063 0.000 1.014 24 R CA -0.844 55.227 56.100 -0.048 0.000 0.904 24 R CB 1.708 31.995 30.300 -0.022 0.000 1.236 24 R HN 0.621 nan 8.270 nan 0.000 0.466 25 I N 1.810 122.358 120.570 -0.037 0.000 2.354 25 I HA 0.129 4.299 4.170 0.000 0.000 0.286 25 I C 0.737 176.864 176.117 0.016 0.000 1.007 25 I CA -0.452 60.839 61.300 -0.015 0.000 1.167 25 I CB 1.802 39.812 38.000 0.018 0.000 1.320 25 I HN 0.682 nan 8.210 nan 0.000 0.458 26 S N 3.597 119.310 115.700 0.022 0.000 2.580 26 S HA 0.030 4.500 4.470 0.000 0.000 0.266 26 S C 1.344 175.970 174.600 0.043 0.000 1.354 26 S CA -0.080 58.139 58.200 0.030 0.000 1.008 26 S CB 1.144 64.363 63.200 0.031 0.000 0.898 26 S HN 0.734 nan 8.310 nan 0.000 0.555 27 S N 0.949 116.671 115.700 0.036 0.000 2.442 27 S HA -0.156 4.314 4.470 0.000 0.000 0.236 27 S C 1.182 175.808 174.600 0.044 0.000 1.007 27 S CA 0.765 58.988 58.200 0.038 0.000 0.965 27 S CB -0.890 62.328 63.200 0.030 0.000 0.773 27 S HN 0.935 nan 8.310 nan 0.000 0.504 28 N N 0.780 119.508 118.700 0.046 0.000 2.378 28 N HA 0.258 4.998 4.740 0.000 0.000 0.243 28 N C 0.591 176.140 175.510 0.066 0.000 1.137 28 N CA 0.697 53.777 53.050 0.049 0.000 0.862 28 N CB -0.314 38.197 38.487 0.041 0.000 1.116 28 N HN 0.558 nan 8.380 nan 0.000 0.499 29 S N -1.813 113.937 115.700 0.084 0.000 3.018 29 S HA -0.177 4.293 4.470 0.000 0.000 0.274 29 S C 0.141 174.854 174.600 0.189 0.000 1.300 29 S CA 0.971 59.243 58.200 0.120 0.000 1.179 29 S CB -2.487 nan 63.200 nan 0.000 1.427 29 S HN 1.064 nan 8.310 nan 0.000 0.668 30 V N -0.365 119.643 119.914 0.156 0.000 2.713 30 V HA 0.919 5.039 4.120 0.000 0.000 0.307 30 V C 0.148 176.293 176.094 0.084 0.000 1.052 30 V CA -0.848 61.561 62.300 0.181 0.000 0.967 30 V CB 1.748 33.633 31.823 0.103 0.000 1.019 30 V HN 1.219 nan 8.190 nan 0.000 0.459 31 L N 4.438 125.631 121.223 -0.050 0.000 2.261 31 L HA 0.535 4.875 4.340 0.000 0.000 0.289 31 L C 0.119 176.855 176.870 -0.224 0.000 1.059 31 L CA 0.332 54.960 54.840 -0.353 0.000 0.816 31 L CB 0.397 41.849 42.059 -1.011 0.000 1.191 31 L HN 0.842 nan 8.230 nan 0.000 0.431 32 E N 5.926 126.044 120.200 -0.135 0.000 2.014 32 E HA 0.142 4.492 4.350 0.000 0.000 0.275 32 E C 0.752 177.307 176.600 -0.074 0.000 0.997 32 E CA -0.216 56.142 56.400 -0.071 0.000 0.804 32 E CB 1.173 30.859 29.700 -0.023 0.000 1.090 32 E HN 0.737 nan 8.360 nan 0.000 0.401 33 L N 1.785 122.965 121.223 -0.072 0.000 2.046 33 L HA -0.092 4.248 4.340 0.000 0.000 0.208 33 L C 1.577 178.440 176.870 -0.012 0.000 1.077 33 L CA 1.187 55.990 54.840 -0.061 0.000 0.747 33 L CB -0.299 41.718 42.059 -0.069 0.000 0.896 33 L HN 0.483 nan 8.230 nan 0.000 0.432 34 T N -2.388 112.200 114.554 0.056 0.000 2.895 34 T HA 0.549 4.899 4.350 0.000 0.000 0.283 34 T C -0.067 174.678 174.700 0.075 0.000 1.014 34 T CA -0.799 61.351 62.100 0.084 0.000 1.037 34 T CB 1.588 70.583 68.868 0.211 0.000 1.006 34 T HN 0.099 nan 8.240 nan 0.000 0.468 35 K N 1.017 121.455 120.400 0.064 0.000 2.448 35 K HA 0.550 4.870 4.320 0.000 0.000 0.278 35 K C -0.022 176.625 176.600 0.078 0.000 1.009 35 K CA -0.199 56.124 56.287 0.059 0.000 0.995 35 K CB 0.184 32.717 32.500 0.055 0.000 0.917 35 K HN 1.450 nan 8.250 nan 0.000 0.481 36 V N 3.120 123.070 119.914 0.060 0.000 2.524 36 V HA 0.616 4.736 4.120 0.000 0.000 0.297 36 V C -0.637 175.488 176.094 0.051 0.000 1.035 36 V CA -0.296 62.041 62.300 0.060 0.000 0.867 36 V CB 1.508 33.357 31.823 0.042 0.000 1.004 36 V HN 1.133 nan 8.190 nan 0.000 0.426 37 V N 3.588 123.538 119.914 0.060 0.000 2.370 37 V HA 0.617 4.737 4.120 0.000 0.000 0.283 37 V C 0.270 176.390 176.094 0.045 0.000 1.023 37 V CA 0.068 62.398 62.300 0.050 0.000 0.857 37 V CB 0.696 32.551 31.823 0.054 0.000 0.985 37 V HN 1.085 nan 8.190 nan 0.000 0.443 38 N N 3.784 122.504 118.700 0.033 0.000 2.738 38 N HA -0.193 4.547 4.740 0.000 0.000 0.249 38 N C 1.050 176.575 175.510 0.024 0.000 1.047 38 N CA 0.382 53.449 53.050 0.027 0.000 0.707 38 N CB -1.196 37.308 38.487 0.029 0.000 0.937 38 N HN 1.901 nan 8.380 nan 0.000 0.545 39 G N -1.678 107.135 108.800 0.020 0.000 2.168 39 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 39 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 39 G C 0.012 174.914 174.900 0.004 0.000 0.977 39 G CA 0.480 45.585 45.100 0.009 0.000 0.659 39 G HN 0.457 nan 8.290 nan 0.000 0.533 40 V N 2.627 122.558 119.914 0.029 0.000 2.487 40 V HA 0.555 4.675 4.120 0.000 0.000 0.298 40 V C -1.881 174.266 176.094 0.088 0.000 1.028 40 V CA -1.641 60.688 62.300 0.048 0.000 0.860 40 V CB 2.546 34.428 31.823 0.099 0.000 0.991 40 V HN 0.160 nan 8.190 nan 0.000 0.427 41 P HA 0.218 nan 4.420 nan 0.000 0.276 41 P C -0.358 177.070 177.300 0.214 0.000 1.230 41 P CA 0.103 63.282 63.100 0.133 0.000 0.776 41 P CB 1.020 32.780 31.700 0.099 0.000 0.888 42 T N 0.527 115.204 114.554 0.205 0.000 2.952 42 T HA 0.583 4.933 4.350 0.000 0.000 0.286 42 T C 0.280 175.189 174.700 0.349 0.000 1.024 42 T CA -0.727 61.532 62.100 0.265 0.000 1.029 42 T CB 0.903 69.926 68.868 0.259 0.000 1.094 42 T HN 0.505 nan 8.240 nan 0.000 0.515 43 W N 1.093 122.417 121.300 0.040 0.000 1.998 43 W HA 0.471 5.131 4.660 0.000 0.000 0.441 43 W C 0.372 176.892 176.519 0.002 0.000 1.859 43 W CA -1.307 56.048 57.345 0.016 0.000 2.071 43 W CB -1.531 27.921 29.460 -0.014 0.000 1.474 43 W HN 0.834 nan 8.180 nan 0.000 0.734 44 N N -0.036 118.504 118.700 -0.267 0.000 2.716 44 N HA -0.242 4.498 4.740 0.000 0.000 0.250 44 N C -1.137 174.255 175.510 -0.196 0.000 1.033 44 N CA 1.226 54.006 53.050 -0.450 0.000 0.727 44 N CB -1.267 36.691 38.487 -0.883 0.000 0.950 44 N HN 0.654 nan 8.380 nan 0.000 0.541 45 S N -0.713 114.944 115.700 -0.071 0.000 2.513 45 S HA 0.823 5.293 4.470 0.000 0.000 0.299 45 S C -0.761 173.817 174.600 -0.035 0.000 1.087 45 S CA 0.008 58.192 58.200 -0.026 0.000 1.012 45 S CB 1.469 64.694 63.200 0.042 0.000 1.044 45 S HN 0.243 nan 8.310 nan 0.000 0.485 46 T N 2.437 116.967 114.554 -0.041 0.000 3.105 46 T HA 0.711 5.061 4.350 0.000 0.000 0.321 46 T C -0.458 174.217 174.700 -0.042 0.000 1.135 46 T CA -0.682 61.388 62.100 -0.049 0.000 1.053 46 T CB 1.506 70.340 68.868 -0.056 0.000 1.133 46 T HN 0.925 nan 8.240 nan 0.000 0.463 47 G N 1.967 110.739 108.800 -0.046 0.000 2.720 47 G HA2 0.750 4.710 3.960 0.000 0.000 0.295 47 G HA3 0.750 4.710 3.960 0.000 0.000 0.295 47 G C -1.759 173.120 174.900 -0.035 0.000 1.437 47 G CA -0.954 44.123 45.100 -0.039 0.000 0.886 47 G HN 0.657 nan 8.290 nan 0.000 0.509 48 R N -0.565 119.926 120.500 -0.015 0.000 2.808 48 R HA 0.842 5.182 4.340 0.000 0.000 0.272 48 R C -0.872 175.437 176.300 0.015 0.000 0.995 48 R CA -0.880 55.239 56.100 0.031 0.000 0.917 48 R CB 2.560 32.914 30.300 0.089 0.000 1.217 48 R HN 0.867 nan 8.270 nan 0.000 0.471 49 A N 2.361 125.204 122.820 0.038 0.000 2.359 49 A HA 0.637 4.957 4.320 0.000 0.000 0.303 49 A C -1.206 176.398 177.584 0.033 0.000 1.066 49 A CA -0.661 51.375 52.037 -0.001 0.000 0.730 49 A CB 1.079 20.031 19.000 -0.079 0.000 1.211 49 A HN 0.409 nan 8.150 nan 0.000 0.439 50 L N 1.569 122.807 121.223 0.025 0.000 2.333 50 L HA 0.401 4.741 4.340 0.000 0.000 0.269 50 L C -0.734 176.203 176.870 0.112 0.000 1.010 50 L CA -0.704 54.146 54.840 0.016 0.000 0.818 50 L CB 1.811 43.836 42.059 -0.058 0.000 1.306 50 L HN 0.862 nan 8.230 nan 0.000 0.430 51 Y N 1.194 121.505 120.300 0.020 0.000 2.436 51 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 51 Y C 1.172 177.006 175.900 -0.110 0.000 1.049 51 Y CA 0.161 58.207 58.100 -0.089 0.000 1.294 51 Y CB 1.480 39.771 38.460 -0.282 0.000 1.179 51 Y HN 0.770 nan 8.280 nan 0.000 0.520 52 A N 4.874 127.372 122.820 -0.537 0.000 1.915 52 A HA -0.194 4.126 4.320 0.000 0.000 0.220 52 A C 1.492 178.856 177.584 -0.367 0.000 1.198 52 A CA 2.245 54.035 52.037 -0.411 0.000 0.647 52 A CB -1.278 17.485 19.000 -0.393 0.000 0.825 52 A HN 0.796 nan 8.150 nan 0.000 0.456 53 K N 1.161 121.223 120.400 -0.563 0.000 2.144 53 K HA 0.568 4.888 4.320 0.000 0.000 0.270 53 K C -2.625 173.989 176.600 0.024 0.000 1.005 53 K CA -1.771 54.396 56.287 -0.199 0.000 0.932 53 K CB -0.128 32.309 32.500 -0.105 0.000 1.021 53 K HN 0.450 nan 8.250 nan 0.000 0.462 54 P HA 0.418 nan 4.420 nan 0.000 0.281 54 P C -0.562 176.779 177.300 0.068 0.000 1.249 54 P CA -0.430 62.684 63.100 0.022 0.000 0.810 54 P CB 1.231 32.916 31.700 -0.023 0.000 1.008 55 V N -0.627 119.312 119.914 0.041 0.000 2.715 55 V HA 0.471 4.591 4.120 0.000 0.000 0.310 55 V C -0.281 175.838 176.094 0.042 0.000 1.054 55 V CA -0.942 61.396 62.300 0.065 0.000 0.928 55 V CB 1.664 33.514 31.823 0.045 0.000 1.007 55 V HN 0.484 nan 8.190 nan 0.000 0.437 56 Q N 1.898 121.734 119.800 0.059 0.000 2.390 56 Q HA 0.411 4.751 4.340 0.000 0.000 0.249 56 Q C 0.667 176.729 176.000 0.103 0.000 0.996 56 Q CA -0.261 55.560 55.803 0.030 0.000 0.899 56 Q CB 1.839 30.579 28.738 0.003 0.000 1.216 56 Q HN 1.072 nan 8.270 nan 0.000 0.465 57 V N 2.761 122.761 119.914 0.143 0.000 3.406 57 V HA 0.232 4.352 4.120 0.000 0.000 0.263 57 V C 0.066 176.412 176.094 0.420 0.000 1.172 57 V CA 0.147 62.618 62.300 0.287 0.000 1.140 57 V CB -0.517 31.497 31.823 0.318 0.000 0.784 57 V HN 0.669 nan 8.190 nan 0.000 0.467 58 W N -0.895 120.455 121.300 0.083 0.000 3.275 58 W HA 0.610 5.270 4.660 0.000 0.000 0.306 58 W C -2.439 174.114 176.519 0.058 0.000 1.259 58 W CA -1.047 56.344 57.345 0.076 0.000 1.194 58 W CB 1.063 30.569 29.460 0.077 0.000 1.375 58 W HN 0.020 nan 8.180 nan 0.000 0.564 59 D N 1.346 121.882 120.400 0.227 0.000 2.425 59 D HA 0.272 4.912 4.640 0.000 0.000 0.240 59 D C 1.192 177.591 176.300 0.165 0.000 1.080 59 D CA -0.218 53.810 54.000 0.047 0.000 0.836 59 D CB 2.043 42.881 40.800 0.064 0.000 1.125 59 D HN 0.365 nan 8.370 nan 0.000 0.525 60 S N 1.854 117.553 115.700 -0.001 0.000 2.447 60 S HA -0.135 4.335 4.470 0.000 0.000 0.233 60 S C 1.532 176.207 174.600 0.126 0.000 1.006 60 S CA 1.021 59.316 58.200 0.159 0.000 0.957 60 S CB -0.222 62.980 63.200 0.002 0.000 0.773 60 S HN 0.481 nan 8.310 nan 0.000 0.507 61 T N 2.708 117.301 114.554 0.066 0.000 2.732 61 T HA -0.067 4.283 4.350 0.000 0.000 0.261 61 T C 2.232 176.976 174.700 0.073 0.000 1.040 61 T CA 1.995 64.128 62.100 0.054 0.000 1.145 61 T CB -0.873 68.012 68.868 0.030 0.000 0.866 61 T HN 0.838 nan 8.240 nan 0.000 0.427 62 T N -1.520 113.085 114.554 0.086 0.000 3.057 62 T HA 0.399 4.749 4.350 0.000 0.000 0.254 62 T C 1.928 176.694 174.700 0.110 0.000 1.094 62 T CA 0.903 63.054 62.100 0.085 0.000 1.088 62 T CB -0.076 68.838 68.868 0.076 0.000 0.934 62 T HN 0.558 nan 8.240 nan 0.000 0.497 63 G N 1.770 110.670 108.800 0.165 0.000 2.205 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 63 G C -0.013 174.993 174.900 0.177 0.000 0.980 63 G CA 0.048 45.258 45.100 0.184 0.000 0.632 63 G HN 0.689 nan 8.290 nan 0.000 0.533 64 N N -0.178 118.624 118.700 0.169 0.000 2.479 64 N HA 0.400 5.140 4.740 0.000 0.000 0.257 64 N C -0.119 175.527 175.510 0.226 0.000 1.232 64 N CA 0.240 53.384 53.050 0.156 0.000 0.920 64 N CB 1.248 39.810 38.487 0.125 0.000 1.105 64 N HN 0.144 nan 8.380 nan 0.000 0.444 65 V N 1.020 121.051 119.914 0.194 0.000 2.628 65 V HA 0.547 4.667 4.120 0.000 0.000 0.306 65 V C 0.235 176.477 176.094 0.247 0.000 1.045 65 V CA -1.002 61.450 62.300 0.253 0.000 0.905 65 V CB 1.518 33.463 31.823 0.204 0.000 0.997 65 V HN 0.767 nan 8.190 nan 0.000 0.436 66 A N 3.054 126.051 122.820 0.295 0.000 2.386 66 A HA 0.666 4.986 4.320 0.000 0.000 0.248 66 A C 0.373 178.164 177.584 0.345 0.000 1.082 66 A CA -0.059 52.146 52.037 0.280 0.000 0.789 66 A CB 0.358 19.532 19.000 0.291 0.000 1.025 66 A HN 0.779 nan 8.150 nan 0.000 0.490 67 S N -0.141 115.711 115.700 0.252 0.000 2.578 67 S HA 0.827 5.297 4.470 0.000 0.000 0.301 67 S C -0.796 173.936 174.600 0.219 0.000 1.091 67 S CA -0.275 58.045 58.200 0.200 0.000 1.032 67 S CB 0.964 64.195 63.200 0.051 0.000 1.064 67 S HN 0.950 nan 8.310 nan 0.000 0.508 68 F N -0.199 119.810 119.950 0.098 0.000 2.668 68 F HA 0.788 5.315 4.527 0.000 0.000 0.309 68 F C -1.078 174.649 175.800 -0.121 0.000 1.117 68 F CA -0.978 56.956 58.000 -0.111 0.000 0.951 68 F CB 1.277 40.163 39.000 -0.191 0.000 1.323 68 F HN 0.545 nan 8.300 nan 0.000 0.451 69 E N 0.933 121.141 120.200 0.014 0.000 2.292 69 E HA 0.548 4.898 4.350 0.000 0.000 0.272 69 E C -1.917 174.641 176.600 -0.071 0.000 0.881 69 E CA -0.650 55.733 56.400 -0.030 0.000 0.754 69 E CB 2.360 31.997 29.700 -0.105 0.000 1.201 69 E HN 0.928 nan 8.360 nan 0.000 0.425 70 T N 3.401 117.996 114.554 0.069 0.000 2.952 70 T HA 0.547 4.897 4.350 0.000 0.000 0.305 70 T C -1.382 173.407 174.700 0.150 0.000 1.064 70 T CA -0.607 61.575 62.100 0.137 0.000 1.008 70 T CB 0.822 69.909 68.868 0.366 0.000 1.078 70 T HN 0.450 nan 8.240 nan 0.000 0.459 71 R N 3.005 123.643 120.500 0.231 0.000 2.686 71 R HA 0.793 5.133 4.340 0.000 0.000 0.286 71 R C -1.221 175.352 176.300 0.455 0.000 0.969 71 R CA -0.811 55.383 56.100 0.157 0.000 0.898 71 R CB 1.872 32.203 30.300 0.050 0.000 1.183 71 R HN 0.665 nan 8.270 nan 0.000 0.456 72 F N -2.106 118.003 119.950 0.266 0.000 2.713 72 F HA 0.640 5.167 4.527 0.000 0.000 0.311 72 F C -1.259 174.616 175.800 0.126 0.000 1.141 72 F CA -0.978 57.206 58.000 0.305 0.000 0.939 72 F CB 1.871 41.110 39.000 0.397 0.000 1.325 72 F HN 0.215 nan 8.300 nan 0.000 0.453 73 S N 1.594 117.525 115.700 0.384 0.000 2.532 73 S HA 0.787 5.257 4.470 0.000 0.000 0.299 73 S C -1.260 173.491 174.600 0.253 0.000 1.105 73 S CA -0.609 57.674 58.200 0.139 0.000 1.018 73 S CB 1.398 64.634 63.200 0.058 0.000 1.021 73 S HN 0.731 nan 8.310 nan 0.000 0.483 74 F N 0.050 120.063 119.950 0.105 0.000 2.664 74 F HA 0.926 5.453 4.527 0.000 0.000 0.329 74 F C -0.407 175.419 175.800 0.044 0.000 1.090 74 F CA -1.164 56.867 58.000 0.052 0.000 0.978 74 F CB 1.290 40.310 39.000 0.032 0.000 1.378 74 F HN 0.435 nan 8.300 nan 0.000 0.495 75 S N 0.936 116.917 115.700 0.469 0.000 2.572 75 S HA 0.736 5.206 4.470 0.000 0.000 0.274 75 S C -1.583 173.207 174.600 0.317 0.000 1.150 75 S CA -0.557 57.832 58.200 0.314 0.000 0.944 75 S CB 0.853 64.132 63.200 0.131 0.000 1.071 75 S HN 0.667 nan 8.310 nan 0.000 0.479 76 I N 4.223 124.974 120.570 0.300 0.000 2.411 76 I HA 0.477 4.647 4.170 0.000 0.000 0.284 76 I C -0.010 176.139 176.117 0.055 0.000 1.012 76 I CA -0.569 60.801 61.300 0.118 0.000 1.119 76 I CB 1.663 39.755 38.000 0.153 0.000 1.261 76 I HN 0.476 nan 8.210 nan 0.000 0.448 77 R N 5.844 126.331 120.500 -0.022 0.000 2.255 77 R HA 0.414 4.754 4.340 0.000 0.000 0.326 77 R C -0.816 175.439 176.300 -0.076 0.000 0.986 77 R CA -0.443 55.633 56.100 -0.040 0.000 0.847 77 R CB 1.011 31.282 30.300 -0.050 0.000 1.111 77 R HN 0.565 nan 8.270 nan 0.000 0.452 78 Q N 5.416 125.177 119.800 -0.065 0.000 2.506 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.242 78 Q C -1.908 174.008 176.000 -0.141 0.000 1.060 78 Q CA -1.892 53.871 55.803 -0.067 0.000 0.826 78 Q CB 2.010 30.746 28.738 -0.003 0.000 1.169 78 Q HN 0.541 nan 8.270 nan 0.000 0.521 79 P HA -0.105 nan 4.420 nan 0.000 0.219 79 P C -0.561 176.428 177.300 -0.519 0.000 1.150 79 P CA 1.024 63.797 63.100 -0.545 0.000 0.814 79 P CB 0.357 31.483 31.700 -0.956 0.000 0.787 80 F N -0.014 119.940 119.950 0.008 0.000 2.307 80 F HA 0.322 4.849 4.527 0.000 0.000 0.369 80 F C -1.239 174.572 175.800 0.018 0.000 1.076 80 F CA -2.748 55.256 58.000 0.006 0.000 1.149 80 F CB 0.306 39.307 39.000 0.003 0.000 1.410 80 F HN -0.055 nan 8.300 nan 0.000 0.481 81 P HA -0.187 nan 4.420 nan 0.000 0.218 81 P C 0.519 177.880 177.300 0.102 0.000 1.146 81 P CA 1.281 64.434 63.100 0.089 0.000 0.813 81 P CB 0.144 31.873 31.700 0.047 0.000 0.778 82 R N 0.318 120.882 120.500 0.107 0.000 2.803 82 R HA 0.469 4.809 4.340 0.000 0.000 0.276 82 R C -2.224 174.095 176.300 0.032 0.000 0.978 82 R CA -1.658 54.471 56.100 0.048 0.000 0.939 82 R CB -0.620 29.683 30.300 0.004 0.000 1.179 82 R HN 0.014 nan 8.270 nan 0.000 0.472 83 P HA -0.022 nan 4.420 nan 0.000 0.224 83 P C -0.540 176.716 177.300 -0.073 0.000 1.157 83 P CA 1.168 64.156 63.100 -0.188 0.000 0.799 83 P CB 0.007 31.437 31.700 -0.451 0.000 0.809 84 H N -3.542 115.598 119.070 0.117 0.000 3.163 84 H HA 0.398 4.954 4.556 0.000 0.000 0.298 84 H C -3.296 172.159 175.328 0.212 0.000 1.187 84 H CA -2.233 53.918 56.048 0.170 0.000 1.525 84 H CB 0.058 29.969 29.762 0.249 0.000 2.172 84 H HN -0.208 nan 8.280 nan 0.000 0.397 85 P HA 0.362 nan 4.420 nan 0.000 0.270 85 P C -0.663 176.769 177.300 0.221 0.000 1.223 85 P CA 0.143 63.384 63.100 0.235 0.000 0.785 85 P CB 0.874 32.675 31.700 0.170 0.000 0.923 86 A N 1.016 123.942 122.820 0.176 0.000 2.599 86 A HA 0.377 4.697 4.320 0.000 0.000 0.294 86 A C -0.329 177.380 177.584 0.208 0.000 1.055 86 A CA -0.413 51.700 52.037 0.128 0.000 0.683 86 A CB 0.762 19.647 19.000 -0.192 0.000 1.278 86 A HN 0.462 nan 8.150 nan 0.000 0.412 87 D N -0.148 120.385 120.400 0.221 0.000 2.469 87 D HA 0.414 5.054 4.640 0.000 0.000 0.240 87 D C 0.825 177.374 176.300 0.416 0.000 1.087 87 D CA 1.570 55.692 54.000 0.203 0.000 0.876 87 D CB 1.415 42.228 40.800 0.022 0.000 1.160 87 D HN 1.440 nan 8.370 nan 0.000 0.497 88 G N 0.827 109.875 108.800 0.414 0.000 2.347 88 G HA2 0.243 4.203 3.960 0.000 0.000 0.341 88 G HA3 0.243 4.203 3.960 0.000 0.000 0.341 88 G C -1.851 173.032 174.900 -0.028 0.000 1.287 88 G CA -0.527 44.783 45.100 0.350 0.000 0.984 88 G HN 0.149 nan 8.290 nan 0.000 0.526 89 L N -1.822 119.339 121.223 -0.103 0.000 2.327 89 L HA 1.017 5.357 4.340 0.000 0.000 0.258 89 L C 0.152 176.885 176.870 -0.229 0.000 1.024 89 L CA -1.194 53.521 54.840 -0.208 0.000 0.825 89 L CB 1.729 43.710 42.059 -0.130 0.000 1.386 89 L HN 2.041 nan 8.230 nan 0.000 0.417 90 V N -1.280 118.540 119.914 -0.157 0.000 3.114 90 V HA 0.722 4.842 4.120 0.000 0.000 0.308 90 V C -1.364 174.839 176.094 0.182 0.000 1.168 90 V CA -0.601 61.681 62.300 -0.031 0.000 1.015 90 V CB 1.917 33.590 31.823 -0.249 0.000 1.050 90 V HN 0.992 nan 8.190 nan 0.000 0.433 91 F N 5.342 125.375 119.950 0.139 0.000 2.443 91 F HA 0.939 5.466 4.527 0.000 0.000 0.335 91 F C -0.966 174.966 175.800 0.221 0.000 1.104 91 F CA -1.538 56.459 58.000 -0.004 0.000 1.013 91 F CB 1.599 40.663 39.000 0.107 0.000 1.136 91 F HN 0.786 nan 8.300 nan 0.000 0.470 92 F N 5.038 124.405 119.950 -0.971 0.000 2.662 92 F HA 0.790 5.317 4.527 0.000 0.000 0.312 92 F C -2.023 173.404 175.800 -0.621 0.000 1.113 92 F CA -2.252 55.400 58.000 -0.580 0.000 0.951 92 F CB 0.919 39.764 39.000 -0.259 0.000 1.344 92 F HN 0.303 nan 8.300 nan 0.000 0.462 93 I N 2.032 122.433 120.570 -0.283 0.000 2.465 93 I HA 0.845 5.015 4.170 0.000 0.000 0.291 93 I C -0.405 175.709 176.117 -0.005 0.000 1.014 93 I CA -0.963 60.170 61.300 -0.279 0.000 1.093 93 I CB 1.566 39.500 38.000 -0.110 0.000 1.267 93 I HN 1.054 nan 8.210 nan 0.000 0.431 94 A N 6.745 129.514 122.820 -0.086 0.000 2.602 94 A HA 0.860 5.180 4.320 0.000 0.000 0.290 94 A C -2.985 174.573 177.584 -0.044 0.000 1.114 94 A CA -1.522 50.552 52.037 0.062 0.000 0.683 94 A CB 1.557 20.645 19.000 0.146 0.000 1.281 94 A HN 0.382 nan 8.150 nan 0.000 0.416 95 P HA 0.253 nan 4.420 nan 0.000 0.269 95 P C -2.471 174.752 177.300 -0.129 0.000 1.215 95 P CA -0.622 62.443 63.100 -0.059 0.000 0.780 95 P CB -0.048 31.629 31.700 -0.039 0.000 0.898 96 P HA 0.032 nan 4.420 nan 0.000 0.274 96 P C 0.228 177.456 177.300 -0.119 0.000 1.237 96 P CA 0.523 63.556 63.100 -0.111 0.000 0.793 96 P CB -0.150 31.500 31.700 -0.084 0.000 0.977 97 N N -1.685 116.946 118.700 -0.115 0.000 2.740 97 N HA -0.137 4.603 4.740 0.000 0.000 0.248 97 N C 0.193 175.626 175.510 -0.129 0.000 1.062 97 N CA 1.254 54.243 53.050 -0.102 0.000 0.704 97 N CB -2.748 35.694 38.487 -0.075 0.000 0.968 97 N HN 0.930 nan 8.380 nan 0.000 0.547 98 T N -4.851 109.583 114.554 -0.200 0.000 2.902 98 T HA 0.801 5.151 4.350 0.000 0.000 0.283 98 T C 0.160 174.774 174.700 -0.143 0.000 1.009 98 T CA 0.705 62.631 62.100 -0.290 0.000 1.051 98 T CB 1.704 70.069 68.868 -0.838 0.000 0.999 98 T HN 1.627 nan 8.240 nan 0.000 0.474 99 Q N 1.369 121.145 119.800 -0.039 0.000 2.205 99 Q HA 0.588 4.929 4.340 0.000 0.000 0.249 99 Q C 0.464 176.507 176.000 0.072 0.000 0.948 99 Q CA -0.916 54.893 55.803 0.010 0.000 0.895 99 Q CB -0.124 28.618 28.738 0.008 0.000 1.249 99 Q HN 0.932 nan 8.270 nan 0.000 0.458 100 T N 1.430 116.005 114.554 0.035 0.000 2.933 100 T HA 0.399 4.750 4.350 0.000 0.000 0.306 100 T C 0.925 175.632 174.700 0.012 0.000 1.045 100 T CA 0.448 62.561 62.100 0.023 0.000 1.143 100 T CB 0.286 69.146 68.868 -0.014 0.000 1.003 100 T HN 0.915 nan 8.240 nan 0.000 0.540 101 G N 1.466 110.252 108.800 -0.023 0.000 2.574 101 G HA2 0.453 4.413 3.960 0.000 0.000 0.248 101 G HA3 0.453 4.413 3.960 0.000 0.000 0.248 101 G C -0.144 174.697 174.900 -0.099 0.000 1.422 101 G CA -0.566 44.468 45.100 -0.111 0.000 1.051 101 G HN 0.637 nan 8.290 nan 0.000 0.560 102 E N -1.001 119.121 120.200 -0.129 0.000 2.418 102 E HA 0.415 4.765 4.350 0.000 0.000 0.261 102 E C 0.976 177.602 176.600 0.043 0.000 1.070 102 E CA 0.846 57.227 56.400 -0.032 0.000 0.931 102 E CB 0.717 30.409 29.700 -0.013 0.000 0.954 102 E HN 0.514 nan 8.360 nan 0.000 0.439 103 G N 1.481 110.295 108.800 0.024 0.000 2.783 103 G HA2 0.476 4.436 3.960 0.000 0.000 0.182 103 G HA3 0.476 4.436 3.960 0.000 0.000 0.182 103 G C 0.633 175.509 174.900 -0.040 0.000 1.516 103 G CA -0.016 45.072 45.100 -0.020 0.000 1.079 103 G HN 0.887 nan 8.290 nan 0.000 0.573 104 G N -0.623 108.106 108.800 -0.119 0.000 2.634 104 G HA2 -0.003 3.957 3.960 0.000 0.000 0.309 104 G HA3 -0.003 3.957 3.960 0.000 0.000 0.309 104 G C 1.443 176.145 174.900 -0.330 0.000 1.265 104 G CA 1.035 46.010 45.100 -0.208 0.000 0.998 104 G HN 1.776 nan 8.290 nan 0.000 0.551 105 G N -1.378 107.168 108.800 -0.423 0.000 2.708 105 G HA2 0.192 4.152 3.960 0.000 0.000 0.210 105 G HA3 0.192 4.152 3.960 0.000 0.000 0.210 105 G C 1.055 175.411 174.900 -0.907 0.000 1.141 105 G CA 1.512 46.264 45.100 -0.580 0.000 0.788 105 G HN 0.554 nan 8.290 nan 0.000 0.531 106 Y N -1.184 118.840 120.300 -0.459 0.000 2.458 106 Y HA 0.302 4.852 4.550 0.000 0.000 0.256 106 Y C 1.082 176.806 175.900 -0.293 0.000 1.159 106 Y CA -1.887 56.002 58.100 -0.351 0.000 1.261 106 Y CB -0.142 38.270 38.460 -0.080 0.000 1.119 106 Y HN 0.181 nan 8.280 nan 0.000 0.524 107 F N -0.875 119.097 119.950 0.036 0.000 2.993 107 F HA -0.324 4.203 4.527 0.000 0.000 0.323 107 F C 1.722 177.428 175.800 -0.157 0.000 0.708 107 F CA 1.057 59.002 58.000 -0.091 0.000 1.007 107 F CB -1.838 37.090 39.000 -0.119 0.000 1.432 107 F HN 0.150 nan 8.300 nan 0.000 0.336 108 G N 0.193 109.000 108.800 0.010 0.000 2.141 108 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 108 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 108 G C 0.683 175.476 174.900 -0.179 0.000 0.982 108 G CA 0.411 45.467 45.100 -0.073 0.000 0.662 108 G HN 1.057 nan 8.290 nan 0.000 0.527 109 I N -4.030 116.386 120.570 -0.257 0.000 4.181 109 I HA 0.546 4.716 4.170 0.000 0.000 0.331 109 I C 0.646 176.467 176.117 -0.494 0.000 1.312 109 I CA -0.566 60.437 61.300 -0.495 0.000 1.146 109 I CB 0.425 37.838 38.000 -0.978 0.000 1.074 109 I HN 0.047 nan 8.210 nan 0.000 0.402 110 Y N 3.110 123.143 120.300 -0.445 0.000 2.331 110 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 110 Y C -0.736 174.849 175.900 -0.524 0.000 0.992 110 Y CA -1.398 56.424 58.100 -0.463 0.000 1.121 110 Y CB 1.032 39.278 38.460 -0.357 0.000 1.184 110 Y HN 0.063 nan 8.280 nan 0.000 0.469 111 N N 8.169 126.214 118.700 -1.092 0.000 2.626 111 N HA 0.395 5.135 4.740 0.000 0.000 0.249 111 N C -2.499 172.429 175.510 -0.969 0.000 1.021 111 N CA -2.552 50.003 53.050 -0.825 0.000 0.886 111 N CB 1.830 40.010 38.487 -0.512 0.000 1.149 111 N HN 0.285 nan 8.380 nan 0.000 0.517 112 P HA -0.191 nan 4.420 nan 0.000 0.214 112 P C 1.885 178.973 177.300 -0.354 0.000 1.163 112 P CA 2.030 64.765 63.100 -0.608 0.000 0.889 112 P CB 0.116 31.615 31.700 -0.335 0.000 0.790 113 L N -0.661 120.400 121.223 -0.271 0.000 1.963 113 L HA -0.159 4.181 4.340 0.000 0.000 0.220 113 L C 1.505 178.271 176.870 -0.173 0.000 1.076 113 L CA 2.852 57.589 54.840 -0.172 0.000 0.772 113 L CB -2.257 39.719 42.059 -0.139 0.000 0.892 113 L HN 0.299 nan 8.230 nan 0.000 0.435 114 S N -0.851 114.727 115.700 -0.203 0.000 2.653 114 S HA 0.651 5.121 4.470 0.000 0.000 0.272 114 S C -3.059 171.401 174.600 -0.234 0.000 1.221 114 S CA -1.425 56.680 58.200 -0.158 0.000 1.149 114 S CB 1.057 64.209 63.200 -0.079 0.000 1.029 114 S HN 0.381 nan 8.310 nan 0.000 0.481 115 P HA 0.382 nan 4.420 nan 0.000 0.279 115 P C -1.077 176.162 177.300 -0.101 0.000 1.239 115 P CA -0.375 62.520 63.100 -0.343 0.000 0.789 115 P CB 0.189 31.727 31.700 -0.270 0.000 0.933 116 Y N 1.539 121.858 120.300 0.032 0.000 2.429 116 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 116 Y C -2.602 173.412 175.900 0.191 0.000 1.004 116 Y CA -3.967 54.186 58.100 0.088 0.000 1.075 116 Y CB -0.142 38.364 38.460 0.078 0.000 1.214 116 Y HN 0.248 nan 8.280 nan 0.000 0.455 117 P HA 0.211 nan 4.420 nan 0.000 0.269 117 P C -1.066 176.486 177.300 0.421 0.000 1.209 117 P CA 0.408 63.651 63.100 0.239 0.000 0.776 117 P CB 0.716 32.505 31.700 0.147 0.000 0.876 118 F N -0.020 120.059 119.950 0.216 0.000 2.719 118 F HA 0.596 5.123 4.527 0.000 0.000 0.309 118 F C -2.161 173.740 175.800 0.168 0.000 1.138 118 F CA -1.303 56.838 58.000 0.234 0.000 0.943 118 F CB 0.584 39.802 39.000 0.363 0.000 1.304 118 F HN 0.098 nan 8.300 nan 0.000 0.445 119 V N 1.949 122.104 119.914 0.403 0.000 2.680 119 V HA 1.000 5.120 4.120 0.000 0.000 0.309 119 V C -0.394 175.971 176.094 0.452 0.000 1.052 119 V CA -0.167 62.298 62.300 0.275 0.000 0.908 119 V CB 1.301 33.227 31.823 0.172 0.000 1.001 119 V HN 1.422 nan 8.190 nan 0.000 0.431 120 A N 3.328 126.395 122.820 0.411 0.000 2.612 120 A HA 0.861 5.181 4.320 0.000 0.000 0.293 120 A C -1.691 176.071 177.584 0.298 0.000 1.075 120 A CA -0.513 51.747 52.037 0.372 0.000 0.680 120 A CB 2.009 21.243 19.000 0.389 0.000 1.279 120 A HN 0.649 nan 8.150 nan 0.000 0.411 121 V N 2.011 122.108 119.914 0.305 0.000 2.409 121 V HA 0.513 4.634 4.120 0.000 0.000 0.291 121 V C -0.144 175.974 176.094 0.039 0.000 1.020 121 V CA -0.306 62.109 62.300 0.192 0.000 0.848 121 V CB 1.333 33.343 31.823 0.312 0.000 0.990 121 V HN 1.004 nan 8.190 nan 0.000 0.430 122 E N 4.061 124.166 120.200 -0.158 0.000 2.207 122 E HA 0.648 4.998 4.350 0.000 0.000 0.270 122 E C -1.675 174.614 176.600 -0.519 0.000 0.927 122 E CA -0.723 55.507 56.400 -0.283 0.000 0.799 122 E CB 1.931 31.509 29.700 -0.205 0.000 1.172 122 E HN 0.414 nan 8.360 nan 0.000 0.404 123 F N 1.841 121.752 119.950 -0.064 0.000 2.451 123 F HA 0.234 4.761 4.527 0.000 0.000 0.367 123 F C -0.198 175.639 175.800 0.063 0.000 1.100 123 F CA -0.880 57.152 58.000 0.053 0.000 1.171 123 F CB 1.157 40.131 39.000 -0.044 0.000 1.405 123 F HN 0.449 nan 8.300 nan 0.000 0.482 124 D N 1.314 121.799 120.400 0.142 0.000 2.312 124 D HA 0.147 4.787 4.640 0.000 0.000 0.252 124 D C 1.084 177.407 176.300 0.039 0.000 1.150 124 D CA 0.286 54.340 54.000 0.090 0.000 0.870 124 D CB 1.649 42.369 40.800 -0.133 0.000 1.153 124 D HN 0.582 nan 8.370 nan 0.000 0.457 125 T N 0.662 115.317 114.554 0.168 0.000 3.000 125 T HA 0.137 4.487 4.350 0.000 0.000 0.248 125 T C 0.594 175.368 174.700 0.124 0.000 1.034 125 T CA -0.290 61.889 62.100 0.132 0.000 1.060 125 T CB 0.067 69.066 68.868 0.219 0.000 0.983 125 T HN 0.215 nan 8.240 nan 0.000 0.482 126 F N 2.489 122.427 119.950 -0.020 0.000 2.443 126 F HA 0.641 5.168 4.527 0.000 0.000 0.335 126 F C 0.105 175.825 175.800 -0.132 0.000 1.104 126 F CA -1.861 56.078 58.000 -0.101 0.000 1.013 126 F CB 1.574 40.477 39.000 -0.162 0.000 1.136 126 F HN -0.102 nan 8.300 nan 0.000 0.470 127 R N 5.110 125.044 120.500 -0.944 0.000 2.198 127 R HA 0.335 4.675 4.340 0.000 0.000 0.339 127 R C -0.884 174.930 176.300 -0.810 0.000 1.020 127 R CA -0.306 55.404 56.100 -0.650 0.000 0.864 127 R CB 0.052 30.084 30.300 -0.446 0.000 1.105 127 R HN 0.823 nan 8.270 nan 0.000 0.463 128 N N 0.192 118.507 118.700 -0.642 0.000 2.405 128 N HA 0.045 4.785 4.740 0.000 0.000 0.269 128 N C 1.145 176.202 175.510 -0.756 0.000 1.249 128 N CA -0.156 52.377 53.050 -0.862 0.000 0.974 128 N CB 0.899 38.264 38.487 -1.870 0.000 1.204 128 N HN 0.576 nan 8.380 nan 0.000 0.565 129 T N -2.689 111.477 114.554 -0.647 0.000 2.897 129 T HA -0.159 4.191 4.350 0.000 0.000 0.271 129 T C 0.898 175.529 174.700 -0.115 0.000 1.084 129 T CA 1.110 63.052 62.100 -0.263 0.000 1.123 129 T CB -0.444 68.379 68.868 -0.075 0.000 0.865 129 T HN 0.799 nan 8.240 nan 0.000 0.496 130 W N 0.478 121.771 121.300 -0.012 0.000 3.123 130 W HA 0.608 5.268 4.660 0.000 0.000 0.383 130 W C -0.892 175.627 176.519 -0.001 0.000 1.102 130 W CA -1.524 55.816 57.345 -0.008 0.000 1.865 130 W CB -0.049 29.405 29.460 -0.009 0.000 1.111 130 W HN -0.124 nan 8.180 nan 0.000 0.621 131 D N 2.625 122.926 120.400 -0.166 0.000 2.181 131 D HA 0.334 4.974 4.640 0.000 0.000 0.248 131 D C -1.956 174.329 176.300 -0.025 0.000 1.020 131 D CA -1.640 52.340 54.000 -0.032 0.000 0.891 131 D CB 2.165 42.921 40.800 -0.073 0.000 1.187 131 D HN -0.158 nan 8.370 nan 0.000 0.443 132 P HA 0.217 nan 4.420 nan 0.000 0.306 132 P C -0.447 176.885 177.300 0.054 0.000 1.309 132 P CA -0.324 62.751 63.100 -0.041 0.000 0.759 132 P CB 0.116 31.733 31.700 -0.138 0.000 1.314 133 Q N -0.137 119.692 119.800 0.049 0.000 2.349 133 Q HA 0.296 4.636 4.340 0.000 0.000 0.287 133 Q C 0.315 176.417 176.000 0.170 0.000 1.044 133 Q CA 0.263 56.101 55.803 0.058 0.000 0.918 133 Q CB -1.085 27.670 28.738 0.028 0.000 1.242 133 Q HN 0.478 nan 8.270 nan 0.000 0.405 134 I N -0.930 119.660 120.570 0.034 0.000 2.750 134 I HA 0.853 5.023 4.170 0.000 0.000 0.308 134 I C -2.571 173.452 176.117 -0.157 0.000 1.016 134 I CA -3.159 58.103 61.300 -0.063 0.000 1.098 134 I CB 1.538 39.447 38.000 -0.152 0.000 1.279 134 I HN 0.452 nan 8.210 nan 0.000 0.454 135 P HA 0.402 nan 4.420 nan 0.000 0.276 135 P C -1.317 175.799 177.300 -0.306 0.000 1.252 135 P CA -0.070 62.763 63.100 -0.446 0.000 0.802 135 P CB 0.417 31.597 31.700 -0.867 0.000 1.035 136 H N -1.319 117.874 119.070 0.205 0.000 3.046 136 H HA 0.494 5.050 4.556 0.000 0.000 0.361 136 H C -1.187 174.397 175.328 0.427 0.000 1.235 136 H CA -0.938 55.342 56.048 0.386 0.000 1.146 136 H CB 0.608 30.473 29.762 0.172 0.000 1.859 136 H HN 0.155 nan 8.280 nan 0.000 0.548 137 I N 1.294 122.104 120.570 0.400 0.000 2.440 137 I HA 0.506 4.676 4.170 0.000 0.000 0.294 137 I C 0.589 176.757 176.117 0.085 0.000 0.995 137 I CA -0.315 60.950 61.300 -0.060 0.000 1.306 137 I CB 1.714 39.586 38.000 -0.215 0.000 1.407 137 I HN 0.759 nan 8.210 nan 0.000 0.501 138 G N 5.837 114.632 108.800 -0.008 0.000 2.667 138 G HA2 0.693 4.653 3.960 0.000 0.000 0.298 138 G HA3 0.693 4.653 3.960 0.000 0.000 0.298 138 G C -1.193 173.736 174.900 0.047 0.000 1.377 138 G CA -0.510 44.641 45.100 0.084 0.000 0.964 138 G HN 0.458 nan 8.290 nan 0.000 0.493 139 I N 2.036 122.652 120.570 0.077 0.000 2.330 139 I HA 0.261 4.431 4.170 0.000 0.000 0.289 139 I C -0.940 175.244 176.117 0.111 0.000 1.001 139 I CA -0.699 60.662 61.300 0.103 0.000 1.193 139 I CB 1.600 39.660 38.000 0.099 0.000 1.345 139 I HN 0.256 nan 8.210 nan 0.000 0.461 140 D N 6.524 127.016 120.400 0.153 0.000 2.256 140 D HA 0.457 5.097 4.640 0.000 0.000 0.246 140 D C -0.613 175.714 176.300 0.044 0.000 1.042 140 D CA -0.258 53.827 54.000 0.141 0.000 0.841 140 D CB 2.972 43.951 40.800 0.298 0.000 1.223 140 D HN 0.039 nan 8.370 nan 0.000 0.470 141 V N 3.308 123.149 119.914 -0.122 0.000 2.419 141 V HA 0.184 4.304 4.120 0.000 0.000 0.287 141 V C 0.248 176.059 176.094 -0.472 0.000 1.017 141 V CA -0.826 61.322 62.300 -0.252 0.000 0.844 141 V CB 1.018 32.774 31.823 -0.112 0.000 1.011 141 V HN 0.530 nan 8.190 nan 0.000 0.429 142 N N 1.585 119.686 118.700 -0.998 0.000 2.815 142 N HA -0.188 4.552 4.740 0.000 0.000 0.247 142 N C 0.148 175.323 175.510 -0.558 0.000 1.030 142 N CA 1.795 54.315 53.050 -0.883 0.000 0.881 142 N CB -0.636 37.654 38.487 -0.329 0.000 1.134 142 N HN 0.919 nan 8.380 nan 0.000 0.582 143 S N -1.719 113.677 115.700 -0.507 0.000 2.547 143 S HA 0.473 4.943 4.470 0.000 0.000 0.270 143 S C 0.098 174.655 174.600 -0.072 0.000 1.150 143 S CA -0.350 57.682 58.200 -0.279 0.000 0.850 143 S CB 1.778 64.810 63.200 -0.280 0.000 1.118 143 S HN -0.111 nan 8.310 nan 0.000 0.461 144 V N 3.351 123.143 119.914 -0.205 0.000 3.623 144 V HA 0.385 4.505 4.120 0.000 0.000 0.271 144 V C 0.155 176.189 176.094 -0.101 0.000 1.248 144 V CA 0.498 62.794 62.300 -0.006 0.000 1.156 144 V CB -0.694 31.109 31.823 -0.033 0.000 0.870 144 V HN 0.694 nan 8.190 nan 0.000 0.453 145 I N 1.371 121.806 120.570 -0.225 0.000 2.276 145 I HA 0.179 4.349 4.170 0.000 0.000 0.290 145 I C 0.697 176.814 176.117 -0.000 0.000 1.109 145 I CA -0.055 61.174 61.300 -0.120 0.000 1.229 145 I CB 0.554 38.443 38.000 -0.185 0.000 1.452 145 I HN 0.153 nan 8.210 nan 0.000 0.497 146 S N 3.014 118.767 115.700 0.088 0.000 2.561 146 S HA -0.082 4.388 4.470 0.000 0.000 0.294 146 S C 1.610 176.231 174.600 0.036 0.000 1.294 146 S CA 0.269 58.515 58.200 0.077 0.000 1.055 146 S CB 0.712 63.968 63.200 0.094 0.000 0.819 146 S HN 0.800 nan 8.310 nan 0.000 0.503 147 T N -0.789 113.784 114.554 0.031 0.000 3.014 147 T HA 0.193 4.543 4.350 0.000 0.000 0.263 147 T C 0.313 175.027 174.700 0.024 0.000 1.078 147 T CA 0.503 62.615 62.100 0.020 0.000 1.135 147 T CB -0.005 68.876 68.868 0.021 0.000 0.895 147 T HN 0.370 nan 8.240 nan 0.000 0.480 148 K N 1.287 121.706 120.400 0.032 0.000 2.525 148 K HA 0.580 4.900 4.320 0.000 0.000 0.254 148 K C -1.036 175.580 176.600 0.026 0.000 0.934 148 K CA -0.334 55.971 56.287 0.030 0.000 0.802 148 K CB 2.456 34.981 32.500 0.042 0.000 1.295 148 K HN 0.339 nan 8.250 nan 0.000 0.433 149 T N -1.415 113.144 114.554 0.008 0.000 2.896 149 T HA 0.802 5.152 4.350 0.000 0.000 0.297 149 T C -1.404 173.323 174.700 0.044 0.000 1.108 149 T CA -0.888 61.210 62.100 -0.004 0.000 1.004 149 T CB 1.633 70.397 68.868 -0.172 0.000 1.159 149 T HN 0.333 nan 8.240 nan 0.000 0.499 150 V N 2.593 122.574 119.914 0.112 0.000 2.777 150 V HA 0.702 4.822 4.120 0.000 0.000 0.306 150 V C -2.787 173.458 176.094 0.252 0.000 1.112 150 V CA -2.217 60.180 62.300 0.162 0.000 0.917 150 V CB 2.527 34.455 31.823 0.175 0.000 1.018 150 V HN 0.982 nan 8.190 nan 0.000 0.426 151 P HA 0.430 nan 4.420 nan 0.000 0.274 151 P C -1.326 176.097 177.300 0.204 0.000 1.231 151 P CA 0.010 63.239 63.100 0.214 0.000 0.790 151 P CB 0.946 32.728 31.700 0.137 0.000 0.951 152 F N -2.273 117.603 119.950 -0.122 0.000 2.665 152 F HA 0.511 5.038 4.527 0.000 0.000 0.308 152 F C -1.315 174.387 175.800 -0.163 0.000 1.112 152 F CA -0.837 56.847 58.000 -0.527 0.000 0.972 152 F CB 0.854 39.270 39.000 -0.972 0.000 1.295 152 F HN 0.032 nan 8.300 nan 0.000 0.440 153 T N 4.520 119.033 114.554 -0.069 0.000 2.767 153 T HA 0.467 4.817 4.350 0.000 0.000 0.288 153 T C -0.583 174.072 174.700 -0.075 0.000 0.963 153 T CA -0.334 61.712 62.100 -0.091 0.000 1.019 153 T CB 1.017 69.919 68.868 0.057 0.000 0.923 153 T HN 0.717 nan 8.240 nan 0.000 0.468 154 L N 3.367 124.469 121.223 -0.202 0.000 2.397 154 L HA 0.377 4.717 4.340 0.000 0.000 0.271 154 L C 0.154 176.782 176.870 -0.404 0.000 1.148 154 L CA -0.203 54.536 54.840 -0.169 0.000 0.825 154 L CB 0.710 42.796 42.059 0.045 0.000 1.117 154 L HN 0.453 nan 8.230 nan 0.000 0.456 155 D N 3.574 123.547 120.400 -0.712 0.000 2.479 155 D HA 0.059 4.699 4.640 0.000 0.000 0.218 155 D C -0.349 175.862 176.300 -0.149 0.000 1.131 155 D CA -0.271 53.468 54.000 -0.434 0.000 0.916 155 D CB -0.146 40.371 40.800 -0.472 0.000 1.022 155 D HN 0.480 nan 8.370 nan 0.000 0.515 156 N N 2.477 121.120 118.700 -0.094 0.000 2.332 156 N HA 0.029 4.769 4.740 0.000 0.000 0.274 156 N C 1.395 176.894 175.510 -0.019 0.000 1.351 156 N CA 1.529 54.558 53.050 -0.035 0.000 0.875 156 N CB 0.240 38.702 38.487 -0.042 0.000 1.140 156 N HN 0.694 nan 8.380 nan 0.000 0.489 157 G N 1.764 110.571 108.800 0.011 0.000 2.212 157 G HA2 -0.235 3.725 3.960 0.000 0.000 0.266 157 G HA3 -0.235 3.725 3.960 0.000 0.000 0.266 157 G C 0.610 175.525 174.900 0.025 0.000 0.978 157 G CA 0.561 45.668 45.100 0.013 0.000 0.632 157 G HN 0.902 nan 8.290 nan 0.000 0.537 158 G N -0.752 108.064 108.800 0.026 0.000 2.621 158 G HA2 0.580 4.540 3.960 0.000 0.000 0.271 158 G HA3 0.580 4.540 3.960 0.000 0.000 0.271 158 G C 0.136 175.074 174.900 0.064 0.000 1.236 158 G CA -0.555 44.568 45.100 0.037 0.000 0.958 158 G HN 0.605 nan 8.290 nan 0.000 0.512 159 I N 0.473 121.076 120.570 0.054 0.000 2.428 159 I HA 0.495 4.665 4.170 0.000 0.000 0.296 159 I C 0.462 176.552 176.117 -0.045 0.000 0.985 159 I CA -0.544 60.750 61.300 -0.010 0.000 1.260 159 I CB 1.826 39.816 38.000 -0.016 0.000 1.389 159 I HN 0.483 nan 8.210 nan 0.000 0.484 160 A N 5.799 128.406 122.820 -0.356 0.000 2.343 160 A HA 0.628 4.948 4.320 0.000 0.000 0.316 160 A C -0.908 176.277 177.584 -0.665 0.000 1.104 160 A CA -0.747 50.873 52.037 -0.694 0.000 0.768 160 A CB 0.798 18.943 19.000 -1.424 0.000 1.213 160 A HN 0.675 nan 8.150 nan 0.000 0.456 161 N N 1.019 119.409 118.700 -0.517 0.000 2.408 161 N HA 0.550 5.290 4.740 0.000 0.000 0.280 161 N C -1.010 174.230 175.510 -0.450 0.000 1.002 161 N CA -0.163 52.657 53.050 -0.383 0.000 0.907 161 N CB 1.903 40.248 38.487 -0.237 0.000 1.161 161 N HN 0.328 nan 8.380 nan 0.000 0.488 162 V N 1.817 121.417 119.914 -0.523 0.000 2.769 162 V HA 0.551 4.672 4.120 0.000 0.000 0.312 162 V C -0.320 175.511 176.094 -0.439 0.000 1.061 162 V CA -0.750 61.221 62.300 -0.550 0.000 0.931 162 V CB 2.387 33.652 31.823 -0.931 0.000 1.010 162 V HN 0.292 nan 8.190 nan 0.000 0.433 163 V N 5.517 125.273 119.914 -0.262 0.000 2.524 163 V HA 0.533 4.653 4.120 0.000 0.000 0.297 163 V C -0.626 175.387 176.094 -0.136 0.000 1.035 163 V CA -0.284 61.905 62.300 -0.184 0.000 0.867 163 V CB 1.719 33.448 31.823 -0.156 0.000 1.004 163 V HN 0.679 nan 8.190 nan 0.000 0.426 164 I N 4.492 125.014 120.570 -0.080 0.000 2.406 164 I HA 0.575 4.745 4.170 0.000 0.000 0.290 164 I C -0.276 175.814 176.117 -0.047 0.000 0.999 164 I CA -0.523 60.776 61.300 -0.001 0.000 1.124 164 I CB 1.941 40.038 38.000 0.161 0.000 1.289 164 I HN 0.494 nan 8.210 nan 0.000 0.441 165 K N 5.376 125.659 120.400 -0.194 0.000 2.427 165 K HA 0.453 4.773 4.320 0.000 0.000 0.252 165 K C -1.948 174.559 176.600 -0.155 0.000 0.931 165 K CA -0.733 55.397 56.287 -0.261 0.000 0.793 165 K CB 2.274 34.506 32.500 -0.447 0.000 1.211 165 K HN 0.471 nan 8.250 nan 0.000 0.426 166 Y N 2.902 122.894 120.300 -0.514 0.000 2.326 166 Y HA 0.260 4.810 4.550 0.000 0.000 0.329 166 Y C -1.267 174.471 175.900 -0.271 0.000 0.973 166 Y CA -0.944 56.874 58.100 -0.469 0.000 1.162 166 Y CB 1.356 39.218 38.460 -0.996 0.000 1.147 166 Y HN 0.542 nan 8.280 nan 0.000 0.456 167 D N 5.009 125.020 120.400 -0.649 0.000 2.412 167 D HA 0.328 4.968 4.640 0.000 0.000 0.224 167 D C 0.580 176.474 176.300 -0.676 0.000 1.093 167 D CA 0.306 54.029 54.000 -0.460 0.000 0.850 167 D CB 1.869 42.495 40.800 -0.290 0.000 1.046 167 D HN 0.841 nan 8.370 nan 0.000 0.507 168 A N 3.134 125.714 122.820 -0.400 0.000 1.902 168 A HA -0.197 4.123 4.320 0.000 0.000 0.217 168 A C 2.158 179.653 177.584 -0.148 0.000 1.181 168 A CA 2.033 53.955 52.037 -0.193 0.000 0.623 168 A CB -0.543 18.506 19.000 0.081 0.000 0.818 168 A HN 0.640 nan 8.150 nan 0.000 0.443 169 S N -0.411 115.214 115.700 -0.125 0.000 2.419 169 S HA -0.161 4.309 4.470 0.000 0.000 0.235 169 S C 1.645 176.178 174.600 -0.111 0.000 1.019 169 S CA 2.068 60.214 58.200 -0.090 0.000 0.982 169 S CB -0.980 62.176 63.200 -0.073 0.000 0.789 169 S HN 0.866 nan 8.310 nan 0.000 0.490 170 T N -2.522 111.930 114.554 -0.170 0.000 3.010 170 T HA 0.390 4.740 4.350 0.000 0.000 0.257 170 T C 0.473 175.068 174.700 -0.175 0.000 1.020 170 T CA -0.059 61.948 62.100 -0.155 0.000 0.938 170 T CB -0.387 68.382 68.868 -0.165 0.000 1.049 170 T HN 0.424 nan 8.240 nan 0.000 0.522 171 K N 0.628 120.866 120.400 -0.269 0.000 3.209 171 K HA -0.127 4.193 4.320 0.000 0.000 0.289 171 K C -0.505 175.962 176.600 -0.222 0.000 1.191 171 K CA 0.494 56.634 56.287 -0.244 0.000 0.851 171 K CB -2.014 30.467 32.500 -0.032 0.000 1.242 171 K HN 0.559 nan 8.250 nan 0.000 0.480 172 I N 1.657 122.037 120.570 -0.317 0.000 2.371 172 I HA 0.125 4.295 4.170 0.000 0.000 0.290 172 I C 0.124 176.178 176.117 -0.105 0.000 1.028 172 I CA -0.796 60.395 61.300 -0.182 0.000 1.345 172 I CB 0.722 38.580 38.000 -0.236 0.000 1.407 172 I HN 0.010 nan 8.210 nan 0.000 0.501 173 L N 8.818 130.114 121.223 0.121 0.000 2.277 173 L HA 0.406 4.746 4.340 0.000 0.000 0.284 173 L C -0.523 176.506 176.870 0.266 0.000 1.028 173 L CA 0.041 55.049 54.840 0.280 0.000 0.835 173 L CB 0.284 42.552 42.059 0.349 0.000 1.215 173 L HN 0.610 nan 8.230 nan 0.000 0.425 174 H N 3.304 122.395 119.070 0.035 0.000 2.495 174 H HA 0.774 5.330 4.556 0.000 0.000 0.348 174 H C -0.841 174.518 175.328 0.051 0.000 1.113 174 H CA -1.267 54.801 56.048 0.033 0.000 1.195 174 H CB 1.746 31.508 29.762 -0.001 0.000 1.521 174 H HN 0.457 nan 8.280 nan 0.000 0.509 175 V N 1.879 121.847 119.914 0.091 0.000 2.769 175 V HA 0.738 4.858 4.120 0.000 0.000 0.312 175 V C -1.123 174.994 176.094 0.038 0.000 1.061 175 V CA -0.749 61.575 62.300 0.041 0.000 0.931 175 V CB 1.709 33.599 31.823 0.110 0.000 1.010 175 V HN 0.686 nan 8.190 nan 0.000 0.433 176 V N 5.568 125.480 119.914 -0.003 0.000 2.588 176 V HA 0.604 4.724 4.120 0.000 0.000 0.304 176 V C -0.677 175.398 176.094 -0.031 0.000 1.042 176 V CA -0.485 61.812 62.300 -0.006 0.000 0.877 176 V CB 1.462 33.254 31.823 -0.051 0.000 0.996 176 V HN 1.001 nan 8.190 nan 0.000 0.425 177 L N 6.313 127.534 121.223 -0.004 0.000 2.349 177 L HA 0.842 5.182 4.340 0.000 0.000 0.278 177 L C -0.823 175.934 176.870 -0.188 0.000 0.996 177 L CA -0.024 54.740 54.840 -0.127 0.000 0.825 177 L CB 1.702 43.725 42.059 -0.059 0.000 1.243 177 L HN 0.475 nan 8.230 nan 0.000 0.412 178 V N 5.034 124.732 119.914 -0.359 0.000 2.656 178 V HA 0.491 4.611 4.120 0.000 0.000 0.307 178 V C -0.859 174.984 176.094 -0.417 0.000 1.051 178 V CA -0.375 61.756 62.300 -0.281 0.000 0.893 178 V CB 1.722 33.448 31.823 -0.161 0.000 0.999 178 V HN 0.524 nan 8.190 nan 0.000 0.426 179 F N 5.813 125.773 119.950 0.017 0.000 2.310 179 F HA 0.414 4.941 4.527 0.000 0.000 0.365 179 F C -1.106 174.689 175.800 -0.008 0.000 1.080 179 F CA -2.424 55.578 58.000 0.004 0.000 1.187 179 F CB 1.384 40.438 39.000 0.090 0.000 1.465 179 F HN 0.362 nan 8.300 nan 0.000 0.496 180 P HA -0.228 nan 4.420 nan 0.000 0.216 180 P C 1.506 178.847 177.300 0.069 0.000 1.154 180 P CA 1.542 64.675 63.100 0.055 0.000 0.865 180 P CB 0.359 32.069 31.700 0.016 0.000 0.789 181 S N -0.469 115.283 115.700 0.085 0.000 2.399 181 S HA -0.019 4.452 4.470 0.000 0.000 0.231 181 S C 1.891 176.527 174.600 0.059 0.000 1.022 181 S CA 0.912 59.147 58.200 0.058 0.000 0.983 181 S CB -0.608 62.620 63.200 0.045 0.000 0.803 181 S HN 0.181 nan 8.310 nan 0.000 0.480 182 L N -0.044 121.237 121.223 0.097 0.000 2.616 182 L HA 0.260 4.601 4.340 0.000 0.000 0.229 182 L C 1.698 178.617 176.870 0.082 0.000 1.110 182 L CA 0.365 55.254 54.840 0.082 0.000 0.884 182 L CB -0.374 41.740 42.059 0.092 0.000 1.115 182 L HN 0.454 nan 8.230 nan 0.000 0.481 183 G N 1.327 110.178 108.800 0.086 0.000 2.166 183 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 183 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 183 G C 0.469 175.389 174.900 0.034 0.000 0.986 183 G CA 0.698 45.826 45.100 0.047 0.000 0.683 183 G HN 0.434 nan 8.290 nan 0.000 0.527 184 T N -1.140 113.466 114.554 0.086 0.000 2.889 184 T HA 0.707 5.057 4.350 0.000 0.000 0.291 184 T C 0.171 174.809 174.700 -0.103 0.000 0.995 184 T CA -0.585 61.514 62.100 -0.001 0.000 1.092 184 T CB 2.186 71.144 68.868 0.149 0.000 0.954 184 T HN 0.526 nan 8.240 nan 0.000 0.506 185 I N 2.319 122.688 120.570 -0.334 0.000 2.498 185 I HA 0.437 4.607 4.170 0.000 0.000 0.290 185 I C -1.270 174.563 176.117 -0.473 0.000 1.032 185 I CA -1.203 59.931 61.300 -0.276 0.000 1.073 185 I CB 1.877 39.795 38.000 -0.137 0.000 1.251 185 I HN 0.655 nan 8.210 nan 0.000 0.426 186 Y N 2.864 123.194 120.300 0.049 0.000 2.425 186 Y HA 0.605 5.155 4.550 0.000 0.000 0.344 186 Y C 0.186 176.114 175.900 0.047 0.000 0.969 186 Y CA -0.779 57.370 58.100 0.082 0.000 1.052 186 Y CB 2.404 40.941 38.460 0.128 0.000 1.215 186 Y HN 0.385 nan 8.280 nan 0.000 0.451 187 T N 4.553 119.231 114.554 0.206 0.000 2.912 187 T HA 0.768 5.118 4.350 0.000 0.000 0.299 187 T C -1.657 173.124 174.700 0.134 0.000 1.052 187 T CA -0.519 61.662 62.100 0.136 0.000 0.996 187 T CB 0.888 69.812 68.868 0.093 0.000 1.070 187 T HN 0.672 nan 8.240 nan 0.000 0.465 188 I N 2.744 123.384 120.570 0.118 0.000 2.841 188 I HA 0.783 4.954 4.170 0.000 0.000 0.298 188 I C -1.675 174.510 176.117 0.114 0.000 1.304 188 I CA -0.628 60.735 61.300 0.105 0.000 1.019 188 I CB 1.844 39.899 38.000 0.092 0.000 1.282 188 I HN 0.892 nan 8.210 nan 0.000 0.432 189 A N 4.400 127.278 122.820 0.097 0.000 2.594 189 A HA 0.793 5.113 4.320 0.000 0.000 0.295 189 A C -1.945 175.682 177.584 0.071 0.000 1.071 189 A CA -0.391 51.708 52.037 0.103 0.000 0.685 189 A CB 2.009 21.059 19.000 0.084 0.000 1.285 189 A HN 0.712 nan 8.150 nan 0.000 0.405 190 D N -0.422 120.024 120.400 0.077 0.000 2.622 190 D HA 0.539 5.179 4.640 0.000 0.000 0.255 190 D C -1.397 174.941 176.300 0.064 0.000 1.246 190 D CA -0.315 53.721 54.000 0.060 0.000 0.795 190 D CB 1.250 42.091 40.800 0.068 0.000 1.369 190 D HN 0.473 nan 8.370 nan 0.000 0.425 191 I N 1.458 122.055 120.570 0.046 0.000 2.342 191 I HA 0.470 4.640 4.170 0.000 0.000 0.291 191 I C -0.544 175.623 176.117 0.083 0.000 1.010 191 I CA -0.469 60.860 61.300 0.048 0.000 1.308 191 I CB 1.317 39.325 38.000 0.014 0.000 1.400 191 I HN 0.088 nan 8.210 nan 0.000 0.488 192 V N 4.999 125.002 119.914 0.148 0.000 2.733 192 V HA 0.268 4.388 4.120 0.000 0.000 0.306 192 V C -0.771 175.441 176.094 0.197 0.000 1.084 192 V CA -0.715 61.680 62.300 0.157 0.000 0.905 192 V CB 2.157 34.090 31.823 0.183 0.000 1.010 192 V HN 0.608 nan 8.190 nan 0.000 0.424 193 D N 3.841 124.296 120.400 0.092 0.000 2.467 193 D HA 0.370 5.010 4.640 0.000 0.000 0.220 193 D C 1.009 177.303 176.300 -0.010 0.000 1.103 193 D CA -0.200 53.836 54.000 0.060 0.000 0.886 193 D CB 1.327 42.124 40.800 -0.006 0.000 1.025 193 D HN 0.458 nan 8.370 nan 0.000 0.514 194 L N 3.100 124.315 121.223 -0.013 0.000 2.013 194 L HA -0.183 4.157 4.340 0.000 0.000 0.212 194 L C 2.456 179.207 176.870 -0.199 0.000 1.073 194 L CA 1.153 55.942 54.840 -0.084 0.000 0.753 194 L CB -0.277 41.718 42.059 -0.105 0.000 0.890 194 L HN 0.348 nan 8.230 nan 0.000 0.432 195 K N -0.180 119.981 120.400 -0.398 0.000 2.211 195 K HA -0.262 4.058 4.320 0.000 0.000 0.204 195 K C 2.154 178.393 176.600 -0.602 0.000 1.047 195 K CA 1.357 57.079 56.287 -0.942 0.000 0.935 195 K CB 0.091 32.062 32.500 -0.882 0.000 0.728 195 K HN 0.120 nan 8.250 nan 0.000 0.452 196 Q N -0.126 119.501 119.800 -0.289 0.000 2.331 196 Q HA -0.036 4.304 4.340 0.000 0.000 0.203 196 Q C 1.584 177.533 176.000 -0.085 0.000 0.944 196 Q CA 1.014 56.718 55.803 -0.165 0.000 0.892 196 Q CB 0.657 29.333 28.738 -0.102 0.000 0.983 196 Q HN 0.309 nan 8.270 nan 0.000 0.482 197 V N -3.607 116.271 119.914 -0.060 0.000 3.612 197 V HA 0.422 4.542 4.120 0.000 0.000 0.268 197 V C 0.344 176.476 176.094 0.063 0.000 1.365 197 V CA -0.127 62.172 62.300 -0.002 0.000 1.044 197 V CB 0.243 32.056 31.823 -0.017 0.000 0.820 197 V HN 0.033 nan 8.190 nan 0.000 0.444 198 L N 1.772 123.059 121.223 0.106 0.000 2.323 198 L HA 0.655 4.995 4.340 0.000 0.000 0.265 198 L C -2.452 174.688 176.870 0.449 0.000 1.012 198 L CA -2.140 52.832 54.840 0.220 0.000 0.820 198 L CB 2.509 44.689 42.059 0.201 0.000 1.334 198 L HN -0.027 nan 8.230 nan 0.000 0.427 199 P HA 0.132 nan 4.420 nan 0.000 0.276 199 P C -0.175 177.206 177.300 0.134 0.000 1.261 199 P CA -0.333 62.944 63.100 0.296 0.000 0.800 199 P CB 0.939 32.697 31.700 0.096 0.000 1.066 200 E N -0.373 119.498 120.200 -0.548 0.000 2.058 200 E HA -0.070 4.280 4.350 0.000 0.000 0.194 200 E C 0.289 176.662 176.600 -0.379 0.000 0.997 200 E CA 1.259 57.024 56.400 -1.058 0.000 0.801 200 E CB -0.121 29.000 29.700 -0.964 0.000 0.746 200 E HN 0.374 nan 8.360 nan 0.000 0.450 201 S N 0.110 115.684 115.700 -0.209 0.000 2.509 201 S HA 0.445 4.915 4.470 0.000 0.000 0.297 201 S C -0.261 174.307 174.600 -0.053 0.000 1.118 201 S CA -0.804 57.336 58.200 -0.101 0.000 1.074 201 S CB 1.962 65.105 63.200 -0.095 0.000 1.038 201 S HN 0.175 nan 8.310 nan 0.000 0.498 202 V N 0.966 120.856 119.914 -0.041 0.000 3.165 202 V HA 0.674 4.794 4.120 0.000 0.000 0.309 202 V C -1.156 174.878 176.094 -0.101 0.000 1.267 202 V CA -1.203 61.060 62.300 -0.061 0.000 1.067 202 V CB 1.710 33.508 31.823 -0.041 0.000 1.082 202 V HN 0.809 nan 8.190 nan 0.000 0.451 203 N N -0.472 118.128 118.700 -0.166 0.000 2.370 203 N HA 0.805 5.545 4.740 0.000 0.000 0.303 203 N C -1.118 174.168 175.510 -0.374 0.000 1.103 203 N CA -0.713 52.208 53.050 -0.214 0.000 0.848 203 N CB 2.429 40.780 38.487 -0.225 0.000 1.235 203 N HN 0.904 nan 8.380 nan 0.000 0.496 204 V N -1.564 118.135 119.914 -0.358 0.000 2.823 204 V HA 1.044 5.164 4.120 0.000 0.000 0.312 204 V C 0.310 176.148 176.094 -0.426 0.000 1.072 204 V CA -0.459 61.526 62.300 -0.525 0.000 0.937 204 V CB 1.097 32.664 31.823 -0.426 0.000 1.013 204 V HN 0.867 nan 8.190 nan 0.000 0.430 205 G N 1.652 109.942 108.800 -0.850 0.000 2.335 205 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 205 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 205 G C -1.995 172.337 174.900 -0.948 0.000 1.261 205 G CA -0.681 43.971 45.100 -0.747 0.000 0.871 205 G HN 0.728 nan 8.290 nan 0.000 0.491 206 F N -0.039 119.811 119.950 -0.166 0.000 2.579 206 F HA 0.870 5.397 4.527 0.000 0.000 0.324 206 F C 0.538 176.381 175.800 0.072 0.000 1.058 206 F CA -0.814 57.145 58.000 -0.068 0.000 0.944 206 F CB 2.639 41.433 39.000 -0.343 0.000 1.245 206 F HN 0.539 nan 8.300 nan 0.000 0.477 207 S N 0.634 116.412 115.700 0.131 0.000 2.533 207 S HA 0.891 5.361 4.470 0.000 0.000 0.271 207 S C -1.388 173.152 174.600 -0.101 0.000 1.143 207 S CA -0.263 57.907 58.200 -0.049 0.000 0.891 207 S CB 1.302 64.320 63.200 -0.304 0.000 1.105 207 S HN 1.080 nan 8.310 nan 0.000 0.468 208 A N 2.086 124.831 122.820 -0.124 0.000 2.564 208 A HA 1.062 5.382 4.320 0.000 0.000 0.288 208 A C -0.975 176.490 177.584 -0.198 0.000 1.164 208 A CA -0.270 51.617 52.037 -0.250 0.000 0.712 208 A CB 1.298 20.028 19.000 -0.451 0.000 1.303 208 A HN 1.913 nan 8.150 nan 0.000 0.418 209 A N -0.313 122.333 122.820 -0.290 0.000 2.594 209 A HA 0.785 5.105 4.320 0.000 0.000 0.296 209 A C -0.284 177.268 177.584 -0.053 0.000 1.061 209 A CA 0.257 52.222 52.037 -0.119 0.000 0.689 209 A CB 0.678 19.646 19.000 -0.053 0.000 1.280 209 A HN 2.161 nan 8.150 nan 0.000 0.406 210 T N -0.696 113.877 114.554 0.031 0.000 2.922 210 T HA 0.728 5.078 4.350 0.000 0.000 0.281 210 T C 0.847 175.561 174.700 0.023 0.000 1.005 210 T CA -0.065 62.108 62.100 0.121 0.000 0.982 210 T CB 1.019 70.003 68.868 0.193 0.000 1.158 210 T HN 2.039 nan 8.240 nan 0.000 0.566 211 G N 0.912 109.742 108.800 0.050 0.000 2.187 211 G HA2 0.180 4.140 3.960 0.000 0.000 0.239 211 G HA3 0.180 4.140 3.960 0.000 0.000 0.239 211 G C -0.051 174.820 174.900 -0.048 0.000 1.200 211 G CA -0.133 44.950 45.100 -0.028 0.000 0.888 211 G HN 0.880 nan 8.290 nan 0.000 0.482 212 D N 2.657 122.959 120.400 -0.164 0.000 2.345 212 D HA 0.166 4.806 4.640 0.000 0.000 0.247 212 D C -1.129 175.042 176.300 -0.215 0.000 1.108 212 D CA -2.058 51.814 54.000 -0.213 0.000 0.894 212 D CB 1.553 42.240 40.800 -0.189 0.000 1.203 212 D HN 0.040 nan 8.370 nan 0.000 0.430 213 P HA -0.152 nan 4.420 nan 0.000 0.216 213 P C 1.295 178.557 177.300 -0.063 0.000 1.150 213 P CA 1.541 64.309 63.100 -0.552 0.000 0.837 213 P CB 0.034 31.347 31.700 -0.646 0.000 0.786 214 S N -1.215 114.438 115.700 -0.078 0.000 2.465 214 S HA -0.088 4.382 4.470 0.000 0.000 0.241 214 S C 2.132 176.753 174.600 0.035 0.000 1.000 214 S CA 1.274 59.468 58.200 -0.010 0.000 0.964 214 S CB -1.745 61.440 63.200 -0.025 0.000 0.763 214 S HN 0.235 nan 8.310 nan 0.000 0.512 215 G N 1.022 109.849 108.800 0.045 0.000 2.650 215 G HA2 0.082 4.042 3.960 0.000 0.000 0.214 215 G HA3 0.082 4.042 3.960 0.000 0.000 0.214 215 G C 0.493 175.482 174.900 0.148 0.000 1.136 215 G CA -0.106 45.037 45.100 0.071 0.000 0.789 215 G HN 0.544 nan 8.290 nan 0.000 0.536 216 K N -0.935 119.601 120.400 0.226 0.000 3.016 216 K HA -0.156 4.164 4.320 0.000 0.000 0.262 216 K C -0.482 176.178 176.600 0.100 0.000 1.043 216 K CA 0.721 57.138 56.287 0.216 0.000 0.761 216 K CB -0.691 31.875 32.500 0.111 0.000 1.230 216 K HN 0.299 nan 8.250 nan 0.000 0.485 217 Q N 0.160 120.037 119.800 0.130 0.000 2.397 217 Q HA 0.216 4.557 4.340 0.000 0.000 0.260 217 Q C 0.364 176.245 176.000 -0.199 0.000 1.002 217 Q CA -0.210 55.574 55.803 -0.032 0.000 0.716 217 Q CB 1.360 30.175 28.738 0.129 0.000 1.258 217 Q HN 0.166 nan 8.270 nan 0.000 0.477 218 R N 0.759 120.875 120.500 -0.640 0.000 2.189 218 R HA -0.030 4.310 4.340 0.000 0.000 0.223 218 R C 0.948 176.938 176.300 -0.517 0.000 1.092 218 R CA 0.708 56.225 56.100 -0.971 0.000 0.989 218 R CB 0.393 30.008 30.300 -1.142 0.000 0.876 218 R HN 0.372 nan 8.270 nan 0.000 0.457 219 N N 0.989 119.437 118.700 -0.420 0.000 2.459 219 N HA -0.040 4.701 4.740 0.000 0.000 0.181 219 N C 0.235 175.754 175.510 0.015 0.000 1.046 219 N CA 0.577 53.375 53.050 -0.420 0.000 0.904 219 N CB 0.079 38.354 38.487 -0.353 0.000 0.964 219 N HN 0.103 nan 8.380 nan 0.000 0.444 220 A N 0.699 123.578 122.820 0.099 0.000 3.051 220 A HA 0.253 4.573 4.320 0.000 0.000 0.275 220 A C 0.527 178.220 177.584 0.182 0.000 1.900 220 A CA 0.399 52.552 52.037 0.193 0.000 1.496 220 A CB -0.604 18.460 19.000 0.105 0.000 1.013 220 A HN 0.098 nan 8.150 nan 0.000 0.611 221 T N 0.060 114.762 114.554 0.247 0.000 2.739 221 T HA 0.641 4.991 4.350 0.000 0.000 0.303 221 T C -1.403 173.432 174.700 0.224 0.000 1.389 221 T CA 0.041 62.296 62.100 0.257 0.000 1.001 221 T CB 1.271 70.315 68.868 0.294 0.000 1.436 221 T HN 0.865 nan 8.240 nan 0.000 0.500 222 E N -0.736 119.552 120.200 0.146 0.000 2.421 222 E HA 0.474 4.824 4.350 0.000 0.000 0.276 222 E C -1.366 175.153 176.600 -0.135 0.000 1.154 222 E CA -1.157 55.233 56.400 -0.017 0.000 0.883 222 E CB 0.349 30.004 29.700 -0.075 0.000 1.429 222 E HN 0.691 nan 8.360 nan 0.000 0.436 223 T N -1.624 112.792 114.554 -0.230 0.000 2.927 223 T HA 0.578 4.928 4.350 0.000 0.000 0.281 223 T C -0.487 173.918 174.700 -0.491 0.000 0.998 223 T CA -0.607 61.374 62.100 -0.198 0.000 1.019 223 T CB 0.755 69.574 68.868 -0.081 0.000 1.061 223 T HN 0.583 nan 8.240 nan 0.000 0.518 224 H N -0.154 118.925 119.070 0.015 0.000 2.490 224 H HA 0.338 4.894 4.556 0.000 0.000 0.230 224 H C -1.121 174.173 175.328 -0.056 0.000 1.417 224 H CA -0.725 55.307 56.048 -0.026 0.000 1.449 224 H CB 0.251 29.985 29.762 -0.047 0.000 1.649 224 H HN 0.566 nan 8.280 nan 0.000 0.519 225 D N 2.251 122.680 120.400 0.047 0.000 2.177 225 D HA 0.213 4.853 4.640 0.000 0.000 0.247 225 D C 0.214 176.525 176.300 0.017 0.000 1.063 225 D CA -0.360 53.650 54.000 0.016 0.000 0.867 225 D CB 2.164 42.990 40.800 0.044 0.000 1.168 225 D HN 0.303 nan 8.370 nan 0.000 0.445 226 I N 3.081 123.587 120.570 -0.107 0.000 2.339 226 I HA 0.046 4.216 4.170 0.000 0.000 0.290 226 I C 0.990 177.204 176.117 0.162 0.000 0.994 226 I CA -0.457 60.764 61.300 -0.131 0.000 1.191 226 I CB 1.575 39.194 38.000 -0.635 0.000 1.343 226 I HN 0.185 nan 8.210 nan 0.000 0.458 227 L N 4.478 125.843 121.223 0.236 0.000 2.168 227 L HA 0.097 4.437 4.340 0.000 0.000 0.203 227 L C 1.005 178.045 176.870 0.283 0.000 1.078 227 L CA 1.081 56.074 54.840 0.255 0.000 0.780 227 L CB -0.610 41.539 42.059 0.151 0.000 0.939 227 L HN 0.750 nan 8.230 nan 0.000 0.451 228 S N -3.333 112.556 115.700 0.316 0.000 2.596 228 S HA 0.592 5.062 4.470 0.000 0.000 0.270 228 S C -1.886 173.062 174.600 0.580 0.000 1.155 228 S CA -0.749 57.609 58.200 0.263 0.000 0.827 228 S CB 2.287 65.593 63.200 0.177 0.000 1.130 228 S HN 0.113 nan 8.310 nan 0.000 0.467 229 W N 1.774 123.308 121.300 0.391 0.000 3.827 229 W HA 0.623 5.283 4.660 0.000 0.000 0.307 229 W C -1.548 175.304 176.519 0.554 0.000 1.204 229 W CA -0.365 57.348 57.345 0.613 0.000 1.250 229 W CB 1.340 31.332 29.460 0.887 0.000 1.281 229 W HN 1.153 nan 8.180 nan 0.000 0.494 230 S N 4.578 120.475 115.700 0.329 0.000 2.542 230 S HA 0.879 5.349 4.470 0.000 0.000 0.293 230 S C -1.532 172.905 174.600 -0.272 0.000 1.089 230 S CA -0.642 57.506 58.200 -0.088 0.000 0.961 230 S CB 2.600 65.786 63.200 -0.023 0.000 1.062 230 S HN 0.607 nan 8.310 nan 0.000 0.483 231 F N 1.050 120.465 119.950 -0.891 0.000 2.591 231 F HA 0.752 5.279 4.527 0.000 0.000 0.309 231 F C -0.745 174.637 175.800 -0.696 0.000 1.098 231 F CA -0.110 57.366 58.000 -0.874 0.000 0.937 231 F CB 2.183 40.253 39.000 -1.550 0.000 1.250 231 F HN 0.794 nan 8.300 nan 0.000 0.447 232 S N 3.752 118.809 115.700 -1.073 0.000 2.572 232 S HA 0.897 5.367 4.470 0.000 0.000 0.274 232 S C -1.621 172.585 174.600 -0.657 0.000 1.150 232 S CA -0.144 57.669 58.200 -0.646 0.000 0.944 232 S CB 1.246 64.238 63.200 -0.347 0.000 1.071 232 S HN 1.207 nan 8.310 nan 0.000 0.479 233 A N 2.812 125.439 122.820 -0.321 0.000 2.449 233 A HA 0.845 5.165 4.320 0.000 0.000 0.302 233 A C -0.926 176.672 177.584 0.023 0.000 1.048 233 A CA -0.666 51.327 52.037 -0.074 0.000 0.708 233 A CB 1.860 20.911 19.000 0.086 0.000 1.274 233 A HN 0.745 nan 8.150 nan 0.000 0.410 234 S N 1.581 117.325 115.700 0.072 0.000 2.659 234 S HA 0.536 5.006 4.470 0.000 0.000 0.312 234 S C -0.897 173.764 174.600 0.102 0.000 1.114 234 S CA -0.347 57.892 58.200 0.065 0.000 1.063 234 S CB 1.134 64.355 63.200 0.036 0.000 0.996 234 S HN 0.677 nan 8.310 nan 0.000 0.478 235 L N 5.975 127.255 121.223 0.096 0.000 2.313 235 L HA 0.387 4.727 4.340 0.000 0.000 0.273 235 L C -1.504 175.415 176.870 0.080 0.000 1.028 235 L CA -2.399 52.507 54.840 0.110 0.000 0.871 235 L CB 1.627 43.754 42.059 0.112 0.000 1.242 235 L HN 0.447 nan 8.230 nan 0.000 0.434 236 P HA -0.108 nan 4.420 nan 0.000 0.227 236 P C 0.866 178.198 177.300 0.053 0.000 1.145 236 P CA 0.376 63.509 63.100 0.055 0.000 0.769 236 P CB 0.047 31.777 31.700 0.051 0.000 0.769 237 G N 0.000 108.840 108.800 0.066 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 45.135 45.100 0.059 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925