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 2d3s_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 0.000 176.630 176.600 0.049 0.000 0.988 1 K CA 0.000 56.313 56.287 0.044 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 T N 1.246 115.827 114.554 0.045 0.000 2.916 2 T HA 0.729 5.079 4.350 0.001 0.000 0.298 2 T C -1.230 173.501 174.700 0.052 0.000 1.031 2 T CA -0.536 61.588 62.100 0.039 0.000 0.993 2 T CB 1.080 69.957 68.868 0.016 0.000 1.045 2 T HN 0.949 nan 8.240 nan 0.000 0.454 3 I N 3.330 123.938 120.570 0.062 0.000 2.499 3 I HA 0.707 4.877 4.170 0.001 0.000 0.288 3 I C -0.815 175.325 176.117 0.039 0.000 1.048 3 I CA -0.099 61.260 61.300 0.097 0.000 1.062 3 I CB 1.565 39.673 38.000 0.180 0.000 1.238 3 I HN 0.729 nan 8.210 nan 0.000 0.426 4 S N 6.698 122.409 115.700 0.018 0.000 2.541 4 S HA 0.893 5.364 4.470 0.001 0.000 0.271 4 S C -1.039 173.536 174.600 -0.042 0.000 1.133 4 S CA -0.646 57.482 58.200 -0.119 0.000 0.876 4 S CB 1.521 64.642 63.200 -0.132 0.000 1.105 4 S HN 0.713 nan 8.310 nan 0.000 0.470 5 F N -0.331 119.518 119.950 -0.168 0.000 2.641 5 F HA 0.862 5.389 4.527 0.000 0.000 0.308 5 F C -1.191 174.431 175.800 -0.297 0.000 1.105 5 F CA -1.005 56.835 58.000 -0.266 0.000 0.964 5 F CB 1.174 39.959 39.000 -0.358 0.000 1.294 5 F HN 0.738 nan 8.300 nan 0.000 0.442 6 N N 1.162 119.796 118.700 -0.111 0.000 2.225 6 N HA 0.690 5.430 4.740 0.001 0.000 0.298 6 N C -2.303 173.032 175.510 -0.292 0.000 1.076 6 N CA -0.614 52.369 53.050 -0.111 0.000 0.792 6 N CB 1.695 40.131 38.487 -0.085 0.000 1.498 6 N HN 0.606 nan 8.380 nan 0.000 0.474 7 F N 1.977 121.973 119.950 0.077 0.000 2.610 7 F HA 0.424 4.951 4.527 0.000 0.000 0.355 7 F C 1.130 176.855 175.800 -0.125 0.000 1.140 7 F CA -0.674 57.307 58.000 -0.031 0.000 1.037 7 F CB 1.374 40.314 39.000 -0.100 0.000 1.287 7 F HN 0.570 nan 8.300 nan 0.000 0.457 8 N N 1.596 120.323 118.700 0.045 0.000 2.300 8 N HA -0.034 4.706 4.740 0.001 0.000 0.179 8 N C -0.213 175.259 175.510 -0.064 0.000 1.016 8 N CA 0.664 53.721 53.050 0.013 0.000 0.876 8 N CB 0.252 38.756 38.487 0.029 0.000 0.979 8 N HN 0.564 nan 8.380 nan 0.000 0.432 9 Q N -1.001 118.737 119.800 -0.104 0.000 2.511 9 Q HA 0.408 4.748 4.340 0.001 0.000 0.289 9 Q C -1.641 174.207 176.000 -0.254 0.000 1.021 9 Q CA -0.624 55.058 55.803 -0.201 0.000 0.785 9 Q CB 1.676 30.315 28.738 -0.165 0.000 1.472 9 Q HN -0.007 nan 8.270 nan 0.000 0.411 10 F N 1.180 121.181 119.950 0.084 0.000 2.388 10 F HA 0.415 4.942 4.527 0.001 0.000 0.358 10 F C -0.073 175.747 175.800 0.033 0.000 1.122 10 F CA -0.552 57.535 58.000 0.145 0.000 1.056 10 F CB 0.773 39.819 39.000 0.076 0.000 1.155 10 F HN 0.469 nan 8.300 nan 0.000 0.461 11 H N 0.564 119.811 119.070 0.295 0.000 2.500 11 H HA 0.299 4.855 4.556 0.001 0.000 0.351 11 H C -0.135 175.293 175.328 0.167 0.000 1.281 11 H CA -0.730 55.432 56.048 0.190 0.000 1.368 11 H CB 0.575 30.428 29.762 0.153 0.000 1.616 11 H HN 0.340 nan 8.280 nan 0.000 0.591 12 Q N 1.436 121.384 119.800 0.246 0.000 2.337 12 Q HA 0.111 4.452 4.340 0.001 0.000 0.255 12 Q C 0.049 176.134 176.000 0.143 0.000 1.205 12 Q CA 0.582 56.477 55.803 0.154 0.000 0.902 12 Q CB -1.173 27.633 28.738 0.112 0.000 1.433 12 Q HN 0.906 nan 8.270 nan 0.000 0.471 13 N N 2.521 121.300 118.700 0.132 0.000 2.408 13 N HA -0.185 4.556 4.740 0.001 0.000 0.293 13 N C 0.161 175.747 175.510 0.125 0.000 1.433 13 N CA 0.882 53.995 53.050 0.104 0.000 0.637 13 N CB -1.290 37.235 38.487 0.063 0.000 0.941 13 N HN 0.519 nan 8.380 nan 0.000 0.499 14 E N 0.350 120.651 120.200 0.168 0.000 2.447 14 E HA 0.175 4.526 4.350 0.001 0.000 0.195 14 E C 0.870 177.532 176.600 0.102 0.000 1.028 14 E CA 0.533 57.036 56.400 0.172 0.000 0.876 14 E CB 0.278 30.181 29.700 0.338 0.000 0.885 14 E HN 0.903 nan 8.360 nan 0.000 0.500 15 E N -0.899 119.342 120.200 0.069 0.000 3.916 15 E HA -0.296 4.055 4.350 0.001 0.000 0.331 15 E C 0.914 177.500 176.600 -0.022 0.000 0.729 15 E CA 0.716 57.123 56.400 0.011 0.000 1.222 15 E CB -0.850 28.849 29.700 -0.001 0.000 1.633 15 E HN 0.203 nan 8.360 nan 0.000 0.437 16 Q N -0.547 119.279 119.800 0.044 0.000 2.391 16 Q HA 0.222 4.562 4.340 0.001 0.000 0.211 16 Q C 0.876 176.842 176.000 -0.058 0.000 0.908 16 Q CA 0.536 56.341 55.803 0.002 0.000 0.920 16 Q CB 0.729 29.650 28.738 0.306 0.000 1.056 16 Q HN 0.358 nan 8.270 nan 0.000 0.523 17 L N 0.659 121.899 121.223 0.028 0.000 2.334 17 L HA 0.452 4.792 4.340 0.001 0.000 0.272 17 L C -0.056 176.788 176.870 -0.044 0.000 1.020 17 L CA -0.578 54.256 54.840 -0.010 0.000 0.812 17 L CB 1.661 43.716 42.059 -0.007 0.000 1.264 17 L HN -0.240 nan 8.230 nan 0.000 0.439 18 K N 2.580 122.949 120.400 -0.051 0.000 2.483 18 K HA 0.508 4.828 4.320 0.001 0.000 0.256 18 K C -1.548 175.029 176.600 -0.038 0.000 0.961 18 K CA -0.674 55.582 56.287 -0.052 0.000 0.873 18 K CB 1.087 33.546 32.500 -0.068 0.000 1.107 18 K HN 0.298 nan 8.250 nan 0.000 0.432 19 L N 3.261 124.462 121.223 -0.036 0.000 2.343 19 L HA 0.423 4.763 4.340 0.001 0.000 0.275 19 L C -0.154 176.699 176.870 -0.027 0.000 1.056 19 L CA -0.060 54.757 54.840 -0.038 0.000 0.804 19 L CB 1.585 43.617 42.059 -0.044 0.000 1.203 19 L HN 0.595 nan 8.230 nan 0.000 0.440 20 Q N 2.534 122.321 119.800 -0.023 0.000 2.389 20 Q HA 0.640 4.981 4.340 0.001 0.000 0.277 20 Q C -0.451 175.537 176.000 -0.019 0.000 1.082 20 Q CA -0.998 54.794 55.803 -0.019 0.000 0.810 20 Q CB 2.717 31.447 28.738 -0.013 0.000 1.374 20 Q HN 0.421 nan 8.270 nan 0.000 0.422 21 R N 0.601 121.090 120.500 -0.018 0.000 3.923 21 R HA -0.209 4.132 4.340 0.001 0.000 0.400 21 R C 0.239 176.532 176.300 -0.013 0.000 0.241 21 R CA 1.782 57.871 56.100 -0.017 0.000 1.284 21 R CB -1.524 28.763 30.300 -0.021 0.000 1.006 21 R HN 0.862 nan 8.270 nan 0.000 0.559 22 D N 1.684 122.079 120.400 -0.008 0.000 2.355 22 D HA 0.192 4.833 4.640 0.001 0.000 0.218 22 D C 0.374 176.670 176.300 -0.006 0.000 1.004 22 D CA 0.909 54.909 54.000 0.000 0.000 0.880 22 D CB -0.236 40.573 40.800 0.015 0.000 0.911 22 D HN 0.563 nan 8.370 nan 0.000 0.528 23 A N 1.120 123.928 122.820 -0.020 0.000 2.561 23 A HA 0.202 4.523 4.320 0.001 0.000 0.251 23 A C 0.432 177.991 177.584 -0.042 0.000 1.062 23 A CA 0.416 52.428 52.037 -0.042 0.000 0.761 23 A CB -0.024 18.943 19.000 -0.056 0.000 0.986 23 A HN -0.008 nan 8.150 nan 0.000 0.510 24 R N 1.810 122.281 120.500 -0.047 0.000 2.604 24 R HA 0.597 4.937 4.340 0.001 0.000 0.281 24 R C -1.234 175.039 176.300 -0.045 0.000 1.020 24 R CA -0.528 55.552 56.100 -0.033 0.000 0.899 24 R CB 1.145 31.439 30.300 -0.009 0.000 1.205 24 R HN 0.663 nan 8.270 nan 0.000 0.450 25 I N 3.318 123.871 120.570 -0.028 0.000 2.315 25 I HA 0.250 4.420 4.170 0.001 0.000 0.291 25 I C 0.477 176.608 176.117 0.023 0.000 1.006 25 I CA -0.469 60.826 61.300 -0.008 0.000 1.265 25 I CB 1.571 39.588 38.000 0.028 0.000 1.387 25 I HN 0.738 nan 8.210 nan 0.000 0.475 26 S N 3.488 119.206 115.700 0.030 0.000 2.600 26 S HA 0.061 4.532 4.470 0.001 0.000 0.265 26 S C 1.317 175.941 174.600 0.041 0.000 1.325 26 S CA -0.183 58.036 58.200 0.033 0.000 1.002 26 S CB 1.413 64.632 63.200 0.032 0.000 0.921 26 S HN 0.758 nan 8.310 nan 0.000 0.554 27 S N 0.914 116.634 115.700 0.034 0.000 2.442 27 S HA -0.172 4.298 4.470 0.001 0.000 0.236 27 S C 1.033 175.649 174.600 0.028 0.000 1.007 27 S CA 0.889 59.109 58.200 0.033 0.000 0.965 27 S CB -0.933 62.284 63.200 0.028 0.000 0.773 27 S HN 0.916 nan 8.310 nan 0.000 0.504 28 N N 0.565 119.282 118.700 0.028 0.000 2.376 28 N HA 0.299 5.040 4.740 0.001 0.000 0.249 28 N C 0.586 176.110 175.510 0.025 0.000 1.140 28 N CA 0.611 53.674 53.050 0.021 0.000 0.870 28 N CB -0.281 38.219 38.487 0.022 0.000 1.124 28 N HN 0.610 nan 8.380 nan 0.000 0.505 29 S N -1.466 114.253 115.700 0.032 0.000 3.361 29 S HA -0.164 4.306 4.470 0.001 0.000 0.288 29 S C 0.134 174.839 174.600 0.174 0.000 1.269 29 S CA 0.896 59.131 58.200 0.059 0.000 0.976 29 S CB -2.487 nan 63.200 nan 0.000 1.162 29 S HN 1.064 nan 8.310 nan 0.000 0.643 30 V N -0.949 119.053 119.914 0.147 0.000 2.483 30 V HA 0.907 5.027 4.120 0.001 0.000 0.295 30 V C 0.167 176.313 176.094 0.087 0.000 1.035 30 V CA -1.181 61.226 62.300 0.177 0.000 0.896 30 V CB 1.689 33.574 31.823 0.103 0.000 0.986 30 V HN 1.133 nan 8.190 nan 0.000 0.447 31 L N 4.707 125.923 121.223 -0.012 0.000 2.325 31 L HA 0.473 4.813 4.340 0.001 0.000 0.284 31 L C 0.280 177.042 176.870 -0.180 0.000 1.089 31 L CA 0.512 55.156 54.840 -0.326 0.000 0.836 31 L CB 0.134 41.625 42.059 -0.947 0.000 1.184 31 L HN 0.846 nan 8.230 nan 0.000 0.444 32 E N 5.962 126.095 120.200 -0.111 0.000 2.035 32 E HA 0.145 4.496 4.350 0.001 0.000 0.271 32 E C 0.732 177.300 176.600 -0.053 0.000 0.953 32 E CA -0.234 56.137 56.400 -0.048 0.000 0.777 32 E CB 1.126 30.820 29.700 -0.010 0.000 1.104 32 E HN 0.722 nan 8.360 nan 0.000 0.408 33 L N 1.702 122.899 121.223 -0.044 0.000 2.093 33 L HA -0.083 4.257 4.340 0.001 0.000 0.208 33 L C 1.416 178.298 176.870 0.020 0.000 1.085 33 L CA 1.123 55.942 54.840 -0.034 0.000 0.755 33 L CB -0.434 41.603 42.059 -0.037 0.000 0.904 33 L HN 0.495 nan 8.230 nan 0.000 0.435 34 T N -3.300 111.305 114.554 0.085 0.000 2.942 34 T HA 0.304 4.655 4.350 0.001 0.000 0.289 34 T C -0.303 174.447 174.700 0.084 0.000 1.044 34 T CA -0.961 61.204 62.100 0.107 0.000 1.023 34 T CB 2.151 71.150 68.868 0.219 0.000 1.123 34 T HN -0.105 nan 8.240 nan 0.000 0.512 35 K N 0.534 120.982 120.400 0.080 0.000 2.484 35 K HA 0.353 4.673 4.320 0.001 0.000 0.280 35 K C -0.959 175.688 176.600 0.079 0.000 1.013 35 K CA -0.248 56.083 56.287 0.072 0.000 1.029 35 K CB 0.224 32.771 32.500 0.078 0.000 0.902 35 K HN 0.516 nan 8.250 nan 0.000 0.481 36 V N 6.098 126.048 119.914 0.060 0.000 2.532 36 V HA 0.326 4.446 4.120 0.001 0.000 0.294 36 V C -1.139 174.984 176.094 0.047 0.000 1.036 36 V CA -0.705 61.627 62.300 0.054 0.000 0.876 36 V CB 1.594 33.438 31.823 0.034 0.000 1.012 36 V HN 0.504 nan 8.190 nan 0.000 0.432 37 V N 3.224 123.172 119.914 0.056 0.000 2.398 37 V HA 0.615 4.735 4.120 0.001 0.000 0.286 37 V C 0.421 176.540 176.094 0.041 0.000 1.026 37 V CA 0.015 62.343 62.300 0.047 0.000 0.868 37 V CB 0.797 32.650 31.823 0.051 0.000 0.982 37 V HN 1.053 nan 8.190 nan 0.000 0.443 38 N N 3.553 122.272 118.700 0.031 0.000 2.716 38 N HA -0.191 4.550 4.740 0.001 0.000 0.250 38 N C 1.069 176.593 175.510 0.023 0.000 1.033 38 N CA 0.650 53.716 53.050 0.026 0.000 0.727 38 N CB -1.167 37.336 38.487 0.027 0.000 0.950 38 N HN 1.916 nan 8.380 nan 0.000 0.541 39 G N -2.108 106.703 108.800 0.019 0.000 2.155 39 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 39 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 39 G C -0.038 174.863 174.900 0.001 0.000 0.983 39 G CA 0.361 45.465 45.100 0.006 0.000 0.676 39 G HN 0.456 nan 8.290 nan 0.000 0.528 40 V N 2.197 122.130 119.914 0.031 0.000 2.531 40 V HA 0.560 4.680 4.120 0.001 0.000 0.301 40 V C -1.930 174.220 176.094 0.093 0.000 1.034 40 V CA -1.616 60.721 62.300 0.061 0.000 0.865 40 V CB 2.543 34.442 31.823 0.128 0.000 0.995 40 V HN 0.172 nan 8.190 nan 0.000 0.424 41 P HA 0.264 nan 4.420 nan 0.000 0.280 41 P C -0.321 177.103 177.300 0.206 0.000 1.244 41 P CA 0.079 63.253 63.100 0.124 0.000 0.784 41 P CB 1.251 32.997 31.700 0.077 0.000 0.913 42 T N 0.380 115.045 114.554 0.185 0.000 2.952 42 T HA 0.569 4.919 4.350 0.001 0.000 0.286 42 T C 0.336 175.226 174.700 0.317 0.000 1.024 42 T CA -0.696 61.538 62.100 0.222 0.000 1.029 42 T CB 0.849 69.844 68.868 0.212 0.000 1.094 42 T HN 0.519 nan 8.240 nan 0.000 0.515 43 W N 1.297 122.621 121.300 0.040 0.000 1.971 43 W HA 0.442 5.103 4.660 0.001 0.000 0.476 43 W C 0.414 176.941 176.519 0.013 0.000 1.983 43 W CA -1.271 56.088 57.345 0.024 0.000 2.229 43 W CB -1.615 27.843 29.460 -0.004 0.000 1.624 43 W HN 0.848 nan 8.180 nan 0.000 0.751 44 N N -0.001 118.541 118.700 -0.262 0.000 2.708 44 N HA -0.248 4.493 4.740 0.001 0.000 0.251 44 N C -1.166 174.260 175.510 -0.140 0.000 1.017 44 N CA 1.243 54.037 53.050 -0.427 0.000 0.742 44 N CB -1.238 36.781 38.487 -0.780 0.000 0.943 44 N HN 0.684 nan 8.380 nan 0.000 0.539 45 S N -0.513 115.170 115.700 -0.028 0.000 2.500 45 S HA 0.787 5.258 4.470 0.001 0.000 0.301 45 S C -0.700 173.906 174.600 0.010 0.000 1.092 45 S CA -0.085 58.126 58.200 0.017 0.000 1.030 45 S CB 1.377 64.627 63.200 0.083 0.000 1.031 45 S HN 0.245 nan 8.310 nan 0.000 0.483 46 T N 2.749 117.301 114.554 -0.004 0.000 2.933 46 T HA 0.782 5.133 4.350 0.001 0.000 0.305 46 T C -0.354 174.339 174.700 -0.013 0.000 1.092 46 T CA -0.708 61.383 62.100 -0.014 0.000 1.008 46 T CB 1.656 70.503 68.868 -0.035 0.000 1.102 46 T HN 0.926 nan 8.240 nan 0.000 0.469 47 G N 1.712 110.501 108.800 -0.017 0.000 2.703 47 G HA2 0.717 4.678 3.960 0.001 0.000 0.294 47 G HA3 0.717 4.678 3.960 0.001 0.000 0.294 47 G C -1.796 173.090 174.900 -0.023 0.000 1.451 47 G CA -0.936 44.152 45.100 -0.019 0.000 0.869 47 G HN 0.653 nan 8.290 nan 0.000 0.516 48 R N -0.561 119.931 120.500 -0.013 0.000 2.808 48 R HA 0.831 5.171 4.340 0.001 0.000 0.272 48 R C -0.936 175.372 176.300 0.014 0.000 0.995 48 R CA -0.912 55.203 56.100 0.025 0.000 0.917 48 R CB 2.637 32.971 30.300 0.057 0.000 1.217 48 R HN 0.879 nan 8.270 nan 0.000 0.471 49 A N 2.420 125.263 122.820 0.038 0.000 2.411 49 A HA 0.542 4.862 4.320 0.001 0.000 0.285 49 A C -1.374 176.213 177.584 0.005 0.000 1.129 49 A CA -0.645 51.386 52.037 -0.011 0.000 0.736 49 A CB 0.850 19.795 19.000 -0.091 0.000 1.186 49 A HN 0.308 nan 8.150 nan 0.000 0.445 50 L N 1.815 123.034 121.223 -0.005 0.000 2.334 50 L HA 0.399 4.740 4.340 0.001 0.000 0.273 50 L C -0.169 176.734 176.870 0.055 0.000 1.013 50 L CA -0.664 54.158 54.840 -0.030 0.000 0.816 50 L CB 1.004 43.019 42.059 -0.072 0.000 1.278 50 L HN 0.761 nan 8.230 nan 0.000 0.431 51 Y N 1.417 121.706 120.300 -0.018 0.000 2.465 51 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 51 Y C 1.285 177.108 175.900 -0.127 0.000 1.102 51 Y CA 0.179 58.216 58.100 -0.105 0.000 1.358 51 Y CB 1.311 39.616 38.460 -0.259 0.000 1.213 51 Y HN 0.781 nan 8.280 nan 0.000 0.525 52 A N 5.515 127.955 122.820 -0.634 0.000 1.948 52 A HA -0.118 4.202 4.320 0.001 0.000 0.220 52 A C 0.965 178.285 177.584 -0.440 0.000 1.177 52 A CA 1.266 53.022 52.037 -0.469 0.000 0.636 52 A CB -0.398 18.361 19.000 -0.402 0.000 0.815 52 A HN 0.546 nan 8.150 nan 0.000 0.449 53 K N 0.534 120.525 120.400 -0.681 0.000 2.172 53 K HA 0.367 4.687 4.320 0.001 0.000 0.276 53 K C -2.816 173.778 176.600 -0.009 0.000 1.013 53 K CA -2.488 53.650 56.287 -0.249 0.000 0.913 53 K CB 0.875 33.302 32.500 -0.122 0.000 1.055 53 K HN 0.202 nan 8.250 nan 0.000 0.461 54 P HA 0.113 nan 4.420 nan 0.000 0.278 54 P C -0.428 176.915 177.300 0.072 0.000 1.238 54 P CA -0.508 62.601 63.100 0.016 0.000 0.794 54 P CB 0.921 32.609 31.700 -0.020 0.000 0.955 55 V N 0.391 120.348 119.914 0.071 0.000 2.495 55 V HA 0.437 4.557 4.120 0.001 0.000 0.298 55 V C -0.145 175.998 176.094 0.081 0.000 1.031 55 V CA -1.043 61.322 62.300 0.108 0.000 0.871 55 V CB 1.404 33.312 31.823 0.143 0.000 0.988 55 V HN 0.557 nan 8.190 nan 0.000 0.432 56 Q N 3.005 122.854 119.800 0.083 0.000 2.307 56 Q HA 0.400 4.740 4.340 0.001 0.000 0.259 56 Q C 0.603 176.680 176.000 0.128 0.000 0.998 56 Q CA -0.105 55.731 55.803 0.055 0.000 0.923 56 Q CB 1.745 30.495 28.738 0.019 0.000 1.196 56 Q HN 1.048 nan 8.270 nan 0.000 0.416 57 V N 2.849 122.866 119.914 0.171 0.000 3.354 57 V HA 0.283 4.403 4.120 0.001 0.000 0.258 57 V C 0.220 176.564 176.094 0.416 0.000 1.159 57 V CA -0.026 62.453 62.300 0.298 0.000 1.125 57 V CB -0.735 31.280 31.823 0.320 0.000 0.774 57 V HN 0.733 nan 8.190 nan 0.000 0.464 58 W N -0.405 120.957 121.300 0.103 0.000 3.146 58 W HA 0.705 5.366 4.660 0.001 0.000 0.319 58 W C -2.446 174.115 176.519 0.070 0.000 1.258 58 W CA -1.177 56.224 57.345 0.094 0.000 1.189 58 W CB 1.401 30.917 29.460 0.093 0.000 1.412 58 W HN 0.057 nan 8.180 nan 0.000 0.567 59 D N 0.744 121.275 120.400 0.218 0.000 2.492 59 D HA 0.331 4.971 4.640 0.001 0.000 0.248 59 D C 1.108 177.454 176.300 0.076 0.000 1.101 59 D CA -0.188 53.807 54.000 -0.008 0.000 0.840 59 D CB 2.262 43.092 40.800 0.050 0.000 1.209 59 D HN 0.362 nan 8.370 nan 0.000 0.524 60 S N 1.540 117.142 115.700 -0.164 0.000 2.428 60 S HA -0.139 4.331 4.470 0.001 0.000 0.230 60 S C 1.600 176.247 174.600 0.080 0.000 1.014 60 S CA 0.969 59.184 58.200 0.024 0.000 0.957 60 S CB -0.272 62.853 63.200 -0.126 0.000 0.784 60 S HN 0.490 nan 8.310 nan 0.000 0.499 61 T N 2.203 116.774 114.554 0.027 0.000 2.867 61 T HA -0.038 4.312 4.350 0.001 0.000 0.268 61 T C 2.035 176.772 174.700 0.062 0.000 1.057 61 T CA 1.826 63.948 62.100 0.036 0.000 1.136 61 T CB -0.541 68.335 68.868 0.013 0.000 0.874 61 T HN 0.864 nan 8.240 nan 0.000 0.466 62 T N -2.339 112.265 114.554 0.084 0.000 2.971 62 T HA 0.458 4.809 4.350 0.001 0.000 0.252 62 T C 1.863 176.637 174.700 0.124 0.000 1.022 62 T CA 0.817 62.971 62.100 0.090 0.000 0.980 62 T CB 0.270 69.186 68.868 0.079 0.000 1.044 62 T HN 0.440 nan 8.240 nan 0.000 0.501 63 G N 1.832 110.747 108.800 0.192 0.000 2.179 63 G HA2 -0.280 3.680 3.960 0.001 0.000 0.260 63 G HA3 -0.280 3.680 3.960 0.001 0.000 0.260 63 G C -0.055 174.978 174.900 0.221 0.000 0.977 63 G CA 0.064 45.303 45.100 0.233 0.000 0.641 63 G HN 0.701 nan 8.290 nan 0.000 0.533 64 N N -0.257 118.563 118.700 0.201 0.000 2.492 64 N HA 0.410 5.150 4.740 0.001 0.000 0.260 64 N C -0.079 175.583 175.510 0.253 0.000 1.215 64 N CA 0.101 53.258 53.050 0.177 0.000 0.923 64 N CB 1.285 39.852 38.487 0.134 0.000 1.092 64 N HN 0.124 nan 8.380 nan 0.000 0.448 65 V N 1.161 121.201 119.914 0.211 0.000 2.628 65 V HA 0.573 4.693 4.120 0.001 0.000 0.306 65 V C 0.190 176.433 176.094 0.249 0.000 1.045 65 V CA -0.924 61.537 62.300 0.268 0.000 0.905 65 V CB 1.529 33.485 31.823 0.222 0.000 0.997 65 V HN 0.758 nan 8.190 nan 0.000 0.436 66 A N 3.010 126.014 122.820 0.306 0.000 2.322 66 A HA 0.715 5.035 4.320 0.001 0.000 0.269 66 A C 0.287 178.074 177.584 0.338 0.000 1.094 66 A CA -0.182 52.024 52.037 0.281 0.000 0.807 66 A CB 0.548 19.724 19.000 0.293 0.000 1.047 66 A HN 0.753 nan 8.150 nan 0.000 0.487 67 S N -0.024 115.809 115.700 0.220 0.000 2.549 67 S HA 0.798 5.269 4.470 0.001 0.000 0.297 67 S C -0.821 173.882 174.600 0.171 0.000 1.115 67 S CA -0.268 58.011 58.200 0.131 0.000 1.059 67 S CB 0.787 63.978 63.200 -0.014 0.000 1.046 67 S HN 0.859 nan 8.310 nan 0.000 0.506 68 F N -0.044 119.954 119.950 0.080 0.000 2.645 68 F HA 0.782 5.309 4.527 0.001 0.000 0.310 68 F C -0.956 174.743 175.800 -0.168 0.000 1.102 68 F CA -0.998 56.928 58.000 -0.124 0.000 0.952 68 F CB 1.312 40.219 39.000 -0.155 0.000 1.326 68 F HN 0.523 nan 8.300 nan 0.000 0.456 69 E N 1.154 121.327 120.200 -0.045 0.000 2.275 69 E HA 0.519 4.869 4.350 0.001 0.000 0.270 69 E C -1.876 174.646 176.600 -0.131 0.000 0.882 69 E CA -0.610 55.742 56.400 -0.080 0.000 0.758 69 E CB 2.320 31.937 29.700 -0.139 0.000 1.195 69 E HN 0.920 nan 8.360 nan 0.000 0.419 70 T N 3.400 117.975 114.554 0.035 0.000 2.912 70 T HA 0.593 4.943 4.350 0.001 0.000 0.299 70 T C -1.282 173.539 174.700 0.202 0.000 1.052 70 T CA -0.572 61.615 62.100 0.144 0.000 0.996 70 T CB 0.892 69.971 68.868 0.352 0.000 1.070 70 T HN 0.468 nan 8.240 nan 0.000 0.465 71 R N 2.671 123.360 120.500 0.314 0.000 2.686 71 R HA 0.786 5.126 4.340 0.001 0.000 0.283 71 R C -1.328 175.307 176.300 0.558 0.000 0.978 71 R CA -0.767 55.481 56.100 0.248 0.000 0.897 71 R CB 1.747 32.108 30.300 0.102 0.000 1.192 71 R HN 0.649 nan 8.270 nan 0.000 0.457 72 F N -2.076 118.041 119.950 0.279 0.000 2.693 72 F HA 0.631 5.158 4.527 0.000 0.000 0.309 72 F C -1.236 174.656 175.800 0.153 0.000 1.129 72 F CA -0.962 57.234 58.000 0.328 0.000 0.948 72 F CB 1.682 40.967 39.000 0.476 0.000 1.315 72 F HN 0.222 nan 8.300 nan 0.000 0.447 73 S N 1.535 117.426 115.700 0.318 0.000 2.503 73 S HA 0.849 5.319 4.470 0.001 0.000 0.301 73 S C -1.268 173.475 174.600 0.239 0.000 1.087 73 S CA -0.572 57.677 58.200 0.082 0.000 1.042 73 S CB 1.519 64.743 63.200 0.039 0.000 1.043 73 S HN 0.752 nan 8.310 nan 0.000 0.489 74 F N -0.215 119.777 119.950 0.070 0.000 2.692 74 F HA 0.899 5.427 4.527 0.001 0.000 0.320 74 F C -0.597 175.238 175.800 0.059 0.000 1.123 74 F CA -1.112 56.928 58.000 0.066 0.000 0.961 74 F CB 1.295 40.337 39.000 0.069 0.000 1.383 74 F HN 0.435 nan 8.300 nan 0.000 0.483 75 S N 1.127 117.121 115.700 0.491 0.000 2.572 75 S HA 0.753 5.223 4.470 0.001 0.000 0.274 75 S C -1.589 173.224 174.600 0.355 0.000 1.150 75 S CA -0.527 57.868 58.200 0.326 0.000 0.944 75 S CB 0.812 64.099 63.200 0.145 0.000 1.071 75 S HN 0.673 nan 8.310 nan 0.000 0.479 76 I N 4.303 125.080 120.570 0.345 0.000 2.410 76 I HA 0.498 4.668 4.170 0.001 0.000 0.286 76 I C 0.046 176.216 176.117 0.088 0.000 1.009 76 I CA -0.566 60.846 61.300 0.187 0.000 1.111 76 I CB 1.661 39.828 38.000 0.279 0.000 1.262 76 I HN 0.456 nan 8.210 nan 0.000 0.443 77 R N 5.850 126.347 120.500 -0.005 0.000 2.387 77 R HA 0.439 4.780 4.340 0.001 0.000 0.314 77 R C -0.944 175.310 176.300 -0.076 0.000 0.958 77 R CA -0.516 55.562 56.100 -0.036 0.000 0.846 77 R CB 1.145 31.414 30.300 -0.052 0.000 1.147 77 R HN 0.577 nan 8.270 nan 0.000 0.447 78 Q N 5.403 125.163 119.800 -0.067 0.000 2.506 78 Q HA 0.230 4.570 4.340 0.001 0.000 0.242 78 Q C -1.908 173.999 176.000 -0.155 0.000 1.060 78 Q CA -1.865 53.892 55.803 -0.076 0.000 0.826 78 Q CB 2.044 30.780 28.738 -0.003 0.000 1.169 78 Q HN 0.507 nan 8.270 nan 0.000 0.521 79 P HA -0.057 nan 4.420 nan 0.000 0.222 79 P C -0.456 176.538 177.300 -0.510 0.000 1.153 79 P CA 0.799 63.583 63.100 -0.527 0.000 0.798 79 P CB 0.350 31.526 31.700 -0.874 0.000 0.796 80 F N 0.919 120.867 119.950 -0.003 0.000 2.300 80 F HA 0.324 4.852 4.527 0.001 0.000 0.364 80 F C -1.250 174.551 175.800 0.002 0.000 1.090 80 F CA -2.819 55.175 58.000 -0.009 0.000 1.200 80 F CB 0.302 39.292 39.000 -0.017 0.000 1.493 80 F HN -0.044 nan 8.300 nan 0.000 0.518 81 P HA -0.127 nan 4.420 nan 0.000 0.215 81 P C 1.790 179.133 177.300 0.071 0.000 1.157 81 P CA 0.919 64.066 63.100 0.078 0.000 0.856 81 P CB 0.513 32.236 31.700 0.038 0.000 0.786 82 R N 0.502 121.035 120.500 0.055 0.000 2.206 82 R HA -0.156 4.184 4.340 0.001 0.000 0.240 82 R C 0.109 176.391 176.300 -0.030 0.000 1.117 82 R CA 2.402 58.510 56.100 0.012 0.000 0.915 82 R CB -2.702 27.598 30.300 0.001 0.000 0.888 82 R HN 0.308 nan 8.270 nan 0.000 0.432 83 P HA -0.028 nan 4.420 nan 0.000 0.202 83 P C -0.513 176.661 177.300 -0.211 0.000 1.189 83 P CA 1.242 64.178 63.100 -0.273 0.000 0.921 83 P CB 0.018 31.496 31.700 -0.370 0.000 0.756 84 H N -5.421 113.726 119.070 0.129 0.000 3.218 84 H HA 0.278 4.835 4.556 0.001 0.000 0.300 84 H C -3.212 172.247 175.328 0.218 0.000 1.304 84 H CA -1.841 54.311 56.048 0.173 0.000 1.562 84 H CB -0.150 29.753 29.762 0.235 0.000 2.216 84 H HN -0.070 nan 8.280 nan 0.000 0.371 85 P HA 0.369 nan 4.420 nan 0.000 0.270 85 P C -0.624 176.862 177.300 0.309 0.000 1.223 85 P CA 0.151 63.416 63.100 0.276 0.000 0.785 85 P CB 0.867 32.677 31.700 0.184 0.000 0.923 86 A N 1.140 124.108 122.820 0.248 0.000 2.605 86 A HA 0.409 4.729 4.320 0.001 0.000 0.294 86 A C -0.272 177.460 177.584 0.246 0.000 1.062 86 A CA -0.396 51.758 52.037 0.195 0.000 0.682 86 A CB 0.900 19.854 19.000 -0.078 0.000 1.278 86 A HN 0.449 nan 8.150 nan 0.000 0.410 87 D N -0.174 120.385 120.400 0.264 0.000 2.470 87 D HA 0.417 5.057 4.640 0.001 0.000 0.238 87 D C 0.821 177.363 176.300 0.405 0.000 1.054 87 D CA 1.661 55.786 54.000 0.209 0.000 0.896 87 D CB 1.432 42.225 40.800 -0.012 0.000 1.118 87 D HN 1.412 nan 8.370 nan 0.000 0.497 88 G N 0.673 109.699 108.800 0.376 0.000 2.361 88 G HA2 0.273 4.233 3.960 0.001 0.000 0.331 88 G HA3 0.273 4.233 3.960 0.001 0.000 0.331 88 G C -1.856 172.964 174.900 -0.134 0.000 1.324 88 G CA -0.510 44.765 45.100 0.292 0.000 0.984 88 G HN 0.156 nan 8.290 nan 0.000 0.586 89 L N -1.733 119.395 121.223 -0.158 0.000 2.309 89 L HA 1.015 5.355 4.340 0.001 0.000 0.261 89 L C 0.161 176.922 176.870 -0.181 0.000 1.021 89 L CA -1.278 53.430 54.840 -0.222 0.000 0.823 89 L CB 1.862 43.822 42.059 -0.165 0.000 1.366 89 L HN 1.887 nan 8.230 nan 0.000 0.423 90 V N -1.253 118.594 119.914 -0.111 0.000 3.114 90 V HA 0.691 4.811 4.120 0.001 0.000 0.308 90 V C -1.259 174.948 176.094 0.188 0.000 1.168 90 V CA -0.623 61.668 62.300 -0.016 0.000 1.015 90 V CB 1.848 33.518 31.823 -0.255 0.000 1.050 90 V HN 0.962 nan 8.190 nan 0.000 0.433 91 F N 5.603 125.623 119.950 0.117 0.000 2.427 91 F HA 0.897 5.425 4.527 0.001 0.000 0.346 91 F C -0.907 174.934 175.800 0.069 0.000 1.120 91 F CA -1.327 56.608 58.000 -0.108 0.000 1.033 91 F CB 1.409 40.377 39.000 -0.054 0.000 1.126 91 F HN 0.758 nan 8.300 nan 0.000 0.462 92 F N 5.366 124.703 119.950 -1.022 0.000 2.620 92 F HA 0.837 5.364 4.527 0.001 0.000 0.320 92 F C -1.910 173.458 175.800 -0.720 0.000 1.069 92 F CA -2.103 55.519 58.000 -0.631 0.000 0.953 92 F CB 1.168 39.971 39.000 -0.327 0.000 1.322 92 F HN 0.275 nan 8.300 nan 0.000 0.479 93 I N 2.078 122.456 120.570 -0.319 0.000 2.499 93 I HA 0.784 4.954 4.170 0.001 0.000 0.288 93 I C -0.580 175.555 176.117 0.029 0.000 1.048 93 I CA -0.875 60.238 61.300 -0.312 0.000 1.062 93 I CB 1.569 39.479 38.000 -0.150 0.000 1.238 93 I HN 1.047 nan 8.210 nan 0.000 0.426 94 A N 7.012 129.813 122.820 -0.031 0.000 2.593 94 A HA 0.900 5.220 4.320 0.001 0.000 0.290 94 A C -2.973 174.602 177.584 -0.015 0.000 1.126 94 A CA -1.647 50.460 52.037 0.117 0.000 0.695 94 A CB 1.628 20.779 19.000 0.251 0.000 1.290 94 A HN 0.362 nan 8.150 nan 0.000 0.414 95 P HA 0.228 nan 4.420 nan 0.000 0.268 95 P C -2.453 174.774 177.300 -0.123 0.000 1.208 95 P CA -0.566 62.502 63.100 -0.053 0.000 0.777 95 P CB -0.045 31.633 31.700 -0.038 0.000 0.875 96 P HA 0.020 nan 4.420 nan 0.000 0.274 96 P C -0.423 176.807 177.300 -0.117 0.000 1.246 96 P CA -0.039 62.999 63.100 -0.104 0.000 0.795 96 P CB 0.239 31.893 31.700 -0.076 0.000 1.006 97 N N -2.774 115.860 118.700 -0.110 0.000 2.776 97 N HA -0.136 4.604 4.740 0.001 0.000 0.250 97 N C 0.095 175.530 175.510 -0.124 0.000 1.112 97 N CA 0.559 53.550 53.050 -0.098 0.000 0.733 97 N CB -1.761 36.682 38.487 -0.074 0.000 1.097 97 N HN 0.679 nan 8.380 nan 0.000 0.558 98 T N -2.278 112.155 114.554 -0.201 0.000 2.816 98 T HA 0.394 4.744 4.350 0.001 0.000 0.282 98 T C 0.159 174.786 174.700 -0.122 0.000 0.993 98 T CA -0.370 61.556 62.100 -0.290 0.000 0.994 98 T CB 1.865 70.243 68.868 -0.817 0.000 1.025 98 T HN 0.120 nan 8.240 nan 0.000 0.529 99 Q N -0.070 119.715 119.800 -0.025 0.000 2.359 99 Q HA 0.417 4.757 4.340 0.001 0.000 0.275 99 Q C -0.429 175.601 176.000 0.049 0.000 1.082 99 Q CA -1.045 54.764 55.803 0.010 0.000 0.849 99 Q CB 1.588 30.331 28.738 0.009 0.000 1.377 99 Q HN 0.700 nan 8.270 nan 0.000 0.452 100 T N 1.373 115.930 114.554 0.004 0.000 2.908 100 T HA 0.113 4.463 4.350 0.001 0.000 0.301 100 T C 0.495 175.175 174.700 -0.033 0.000 1.019 100 T CA 0.232 62.319 62.100 -0.022 0.000 1.152 100 T CB 0.318 69.163 68.868 -0.039 0.000 0.966 100 T HN 0.679 nan 8.240 nan 0.000 0.540 101 G N 2.022 110.779 108.800 -0.071 0.000 2.546 101 G HA2 0.378 4.339 3.960 0.001 0.000 0.239 101 G HA3 0.378 4.339 3.960 0.001 0.000 0.239 101 G C -0.062 174.771 174.900 -0.112 0.000 1.476 101 G CA -0.485 44.532 45.100 -0.140 0.000 1.064 101 G HN 0.630 nan 8.290 nan 0.000 0.561 102 E N -0.985 119.139 120.200 -0.127 0.000 2.383 102 E HA 0.452 4.802 4.350 0.001 0.000 0.264 102 E C 0.954 177.581 176.600 0.045 0.000 1.050 102 E CA 0.669 57.043 56.400 -0.042 0.000 0.896 102 E CB 0.827 30.489 29.700 -0.064 0.000 0.982 102 E HN 0.503 nan 8.360 nan 0.000 0.424 103 G N 1.613 110.428 108.800 0.024 0.000 2.624 103 G HA2 0.462 4.422 3.960 0.001 0.000 0.217 103 G HA3 0.462 4.422 3.960 0.001 0.000 0.217 103 G C 0.606 175.490 174.900 -0.027 0.000 1.506 103 G CA -0.048 45.045 45.100 -0.012 0.000 1.072 103 G HN 0.887 nan 8.290 nan 0.000 0.568 104 G N -0.732 108.000 108.800 -0.113 0.000 2.614 104 G HA2 0.015 3.975 3.960 0.001 0.000 0.303 104 G HA3 0.015 3.975 3.960 0.001 0.000 0.303 104 G C 1.484 176.172 174.900 -0.353 0.000 1.270 104 G CA 1.024 45.997 45.100 -0.212 0.000 0.988 104 G HN 1.776 nan 8.290 nan 0.000 0.551 105 G N -1.460 107.083 108.800 -0.428 0.000 2.564 105 G HA2 0.076 4.037 3.960 0.001 0.000 0.216 105 G HA3 0.076 4.037 3.960 0.001 0.000 0.216 105 G C 1.250 175.632 174.900 -0.863 0.000 1.124 105 G CA 1.735 46.496 45.100 -0.565 0.000 0.764 105 G HN 0.596 nan 8.290 nan 0.000 0.550 106 Y N -1.340 118.730 120.300 -0.384 0.000 2.482 106 Y HA 0.301 4.852 4.550 0.001 0.000 0.270 106 Y C 1.136 176.904 175.900 -0.219 0.000 1.152 106 Y CA -1.304 56.627 58.100 -0.281 0.000 1.292 106 Y CB -0.119 38.296 38.460 -0.074 0.000 1.070 106 Y HN 0.164 nan 8.280 nan 0.000 0.528 107 F N -1.022 118.948 119.950 0.034 0.000 2.945 107 F HA -0.306 4.221 4.527 0.001 0.000 0.334 107 F C 1.692 177.407 175.800 -0.142 0.000 0.683 107 F CA 1.034 58.988 58.000 -0.078 0.000 1.044 107 F CB -1.768 37.170 39.000 -0.104 0.000 1.478 107 F HN 0.138 nan 8.300 nan 0.000 0.324 108 G N 0.178 108.988 108.800 0.016 0.000 2.157 108 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 108 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 108 G C 0.756 175.532 174.900 -0.206 0.000 0.979 108 G CA 0.468 45.520 45.100 -0.081 0.000 0.650 108 G HN 1.056 nan 8.290 nan 0.000 0.529 109 I N -4.004 116.406 120.570 -0.267 0.000 3.939 109 I HA 0.535 4.705 4.170 0.001 0.000 0.313 109 I C 0.877 176.721 176.117 -0.454 0.000 1.274 109 I CA -0.478 60.514 61.300 -0.514 0.000 1.301 109 I CB 0.345 37.779 38.000 -0.944 0.000 1.105 109 I HN 0.040 nan 8.210 nan 0.000 0.427 110 Y N 3.398 123.456 120.300 -0.402 0.000 2.320 110 Y HA 0.516 5.067 4.550 0.001 0.000 0.334 110 Y C -0.537 175.087 175.900 -0.461 0.000 1.055 110 Y CA -1.086 56.776 58.100 -0.398 0.000 1.143 110 Y CB 0.965 39.254 38.460 -0.286 0.000 1.193 110 Y HN 0.150 nan 8.280 nan 0.000 0.477 111 N N 7.412 125.467 118.700 -1.074 0.000 2.617 111 N HA 0.394 5.134 4.740 0.001 0.000 0.263 111 N C -2.606 172.382 175.510 -0.870 0.000 1.074 111 N CA -2.280 50.303 53.050 -0.778 0.000 0.841 111 N CB 1.838 40.004 38.487 -0.535 0.000 1.221 111 N HN 0.244 nan 8.380 nan 0.000 0.529 112 P HA -0.158 nan 4.420 nan 0.000 0.216 112 P C 1.804 178.923 177.300 -0.302 0.000 1.150 112 P CA 1.554 64.369 63.100 -0.475 0.000 0.843 112 P CB 0.176 31.723 31.700 -0.254 0.000 0.787 113 L N -0.998 120.072 121.223 -0.254 0.000 2.079 113 L HA -0.029 4.311 4.340 0.001 0.000 0.210 113 L C 1.417 178.194 176.870 -0.155 0.000 1.081 113 L CA 2.409 57.149 54.840 -0.166 0.000 0.752 113 L CB -1.829 nan 42.059 nan 0.000 0.896 113 L HN 0.303 nan 8.230 nan 0.000 0.433 114 S N -2.441 113.137 115.700 -0.203 0.000 2.689 114 S HA 0.508 4.979 4.470 0.001 0.000 0.151 114 S C -3.097 171.370 174.600 -0.222 0.000 1.155 114 S CA -0.958 57.150 58.200 -0.153 0.000 1.144 114 S CB 0.148 63.302 63.200 -0.076 0.000 1.526 114 S HN 0.272 nan 8.310 nan 0.000 0.419 115 P HA 0.271 nan 4.420 nan 0.000 0.266 115 P C -0.792 176.393 177.300 -0.192 0.000 1.195 115 P CA 0.062 62.900 63.100 -0.438 0.000 0.768 115 P CB -0.017 31.457 31.700 -0.377 0.000 0.838 116 Y N 1.500 121.793 120.300 -0.013 0.000 2.524 116 Y HA 0.721 5.272 4.550 0.001 0.000 0.344 116 Y C -2.627 173.363 175.900 0.151 0.000 1.012 116 Y CA -3.909 54.224 58.100 0.054 0.000 1.068 116 Y CB -0.359 38.131 38.460 0.049 0.000 1.249 116 Y HN 0.242 nan 8.280 nan 0.000 0.468 117 P HA 0.294 nan 4.420 nan 0.000 0.272 117 P C -1.102 176.444 177.300 0.409 0.000 1.223 117 P CA 0.287 63.522 63.100 0.224 0.000 0.784 117 P CB 0.841 32.621 31.700 0.134 0.000 0.923 118 F N -1.113 118.952 119.950 0.191 0.000 2.725 118 F HA 0.554 5.081 4.527 0.001 0.000 0.309 118 F C -2.234 173.652 175.800 0.142 0.000 1.132 118 F CA -1.265 56.854 58.000 0.199 0.000 0.957 118 F CB 0.521 39.694 39.000 0.288 0.000 1.286 118 F HN 0.078 nan 8.300 nan 0.000 0.440 119 V N 2.208 122.347 119.914 0.376 0.000 2.540 119 V HA 0.976 5.097 4.120 0.001 0.000 0.302 119 V C -0.421 175.911 176.094 0.397 0.000 1.035 119 V CA -0.131 62.330 62.300 0.268 0.000 0.873 119 V CB 1.206 33.125 31.823 0.160 0.000 0.992 119 V HN 1.393 nan 8.190 nan 0.000 0.428 120 A N 3.910 126.963 122.820 0.389 0.000 2.594 120 A HA 0.876 5.197 4.320 0.001 0.000 0.295 120 A C -1.531 176.207 177.584 0.257 0.000 1.071 120 A CA -0.541 51.692 52.037 0.326 0.000 0.685 120 A CB 2.097 21.282 19.000 0.308 0.000 1.285 120 A HN 0.629 nan 8.150 nan 0.000 0.405 121 V N 2.207 122.278 119.914 0.262 0.000 2.384 121 V HA 0.483 4.604 4.120 0.001 0.000 0.287 121 V C -0.042 176.010 176.094 -0.071 0.000 1.020 121 V CA -0.315 62.060 62.300 0.125 0.000 0.850 121 V CB 1.142 33.112 31.823 0.246 0.000 0.987 121 V HN 1.006 nan 8.190 nan 0.000 0.436 122 E N 3.997 124.034 120.200 -0.271 0.000 2.212 122 E HA 0.682 5.032 4.350 0.001 0.000 0.270 122 E C -1.653 174.560 176.600 -0.645 0.000 0.956 122 E CA -0.754 55.395 56.400 -0.419 0.000 0.825 122 E CB 1.916 31.397 29.700 -0.365 0.000 1.167 122 E HN 0.404 nan 8.360 nan 0.000 0.400 123 F N 1.544 121.446 119.950 -0.079 0.000 2.443 123 F HA 0.241 4.769 4.527 0.001 0.000 0.369 123 F C -0.294 175.541 175.800 0.057 0.000 1.090 123 F CA -0.907 57.155 58.000 0.103 0.000 1.129 123 F CB 1.286 40.299 39.000 0.022 0.000 1.367 123 F HN 0.440 nan 8.300 nan 0.000 0.465 124 D N 1.439 121.893 120.400 0.090 0.000 2.225 124 D HA 0.209 4.849 4.640 0.001 0.000 0.248 124 D C 0.904 177.177 176.300 -0.045 0.000 1.096 124 D CA 0.180 54.203 54.000 0.038 0.000 0.863 124 D CB 1.716 42.400 40.800 -0.192 0.000 1.156 124 D HN 0.595 nan 8.370 nan 0.000 0.450 125 T N 0.466 115.093 114.554 0.122 0.000 2.975 125 T HA 0.185 4.535 4.350 0.001 0.000 0.257 125 T C 0.358 175.121 174.700 0.106 0.000 1.003 125 T CA -0.414 61.736 62.100 0.083 0.000 0.932 125 T CB 0.005 68.984 68.868 0.185 0.000 1.087 125 T HN 0.215 nan 8.240 nan 0.000 0.512 126 F N 2.410 122.342 119.950 -0.031 0.000 2.495 126 F HA 0.626 5.154 4.527 0.001 0.000 0.327 126 F C 0.048 175.763 175.800 -0.142 0.000 1.103 126 F CA -1.764 56.175 58.000 -0.101 0.000 0.949 126 F CB 1.749 40.665 39.000 -0.139 0.000 1.142 126 F HN -0.130 nan 8.300 nan 0.000 0.457 127 R N 5.867 125.797 120.500 -0.950 0.000 2.419 127 R HA 0.211 4.551 4.340 0.001 0.000 0.305 127 R C -0.271 175.549 176.300 -0.801 0.000 1.242 127 R CA -0.267 55.438 56.100 -0.659 0.000 1.105 127 R CB -0.419 29.590 30.300 -0.486 0.000 1.116 127 R HN 0.726 nan 8.270 nan 0.000 0.523 128 N N 0.498 118.838 118.700 -0.599 0.000 2.294 128 N HA -0.049 4.691 4.740 0.001 0.000 0.248 128 N C 1.219 176.246 175.510 -0.804 0.000 1.300 128 N CA 0.655 53.208 53.050 -0.828 0.000 0.925 128 N CB 0.912 38.403 38.487 -1.659 0.000 1.188 128 N HN 0.581 nan 8.380 nan 0.000 0.512 129 T N -2.174 111.905 114.554 -0.793 0.000 2.746 129 T HA -0.163 4.187 4.350 0.001 0.000 0.267 129 T C 1.501 176.062 174.700 -0.232 0.000 1.039 129 T CA 1.257 63.132 62.100 -0.375 0.000 1.142 129 T CB -0.556 68.207 68.868 -0.174 0.000 0.866 129 T HN 0.796 nan 8.240 nan 0.000 0.444 130 W N 1.745 123.023 121.300 -0.037 0.000 3.292 130 W HA 0.488 5.149 4.660 0.001 0.000 0.263 130 W C -0.502 176.007 176.519 -0.017 0.000 1.318 130 W CA -1.286 56.042 57.345 -0.028 0.000 1.663 130 W CB -0.445 28.996 29.460 -0.032 0.000 1.114 130 W HN -0.015 nan 8.180 nan 0.000 0.706 131 D N 2.067 122.396 120.400 -0.119 0.000 2.217 131 D HA 0.286 4.926 4.640 0.001 0.000 0.248 131 D C -1.902 174.382 176.300 -0.028 0.000 1.008 131 D CA -1.332 52.673 54.000 0.008 0.000 0.914 131 D CB 2.124 42.932 40.800 0.013 0.000 1.182 131 D HN -0.145 nan 8.370 nan 0.000 0.451 132 P HA 0.138 nan 4.420 nan 0.000 0.310 132 P C -0.529 176.783 177.300 0.020 0.000 1.309 132 P CA -0.577 62.486 63.100 -0.062 0.000 0.769 132 P CB 0.943 32.549 31.700 -0.156 0.000 1.327 133 Q N 0.074 119.887 119.800 0.021 0.000 2.349 133 Q HA 0.139 4.479 4.340 0.001 0.000 0.287 133 Q C -0.358 175.729 176.000 0.144 0.000 1.044 133 Q CA 0.028 55.854 55.803 0.038 0.000 0.918 133 Q CB -0.157 28.590 28.738 0.015 0.000 1.242 133 Q HN 0.270 nan 8.270 nan 0.000 0.405 134 I N 1.565 122.150 120.570 0.025 0.000 2.707 134 I HA 0.635 4.806 4.170 0.001 0.000 0.309 134 I C -2.510 173.517 176.117 -0.150 0.000 1.001 134 I CA -2.832 58.431 61.300 -0.063 0.000 1.129 134 I CB 0.778 38.688 38.000 -0.149 0.000 1.308 134 I HN 0.477 nan 8.210 nan 0.000 0.466 135 P HA 0.393 nan 4.420 nan 0.000 0.276 135 P C -1.312 175.726 177.300 -0.436 0.000 1.252 135 P CA -0.078 62.718 63.100 -0.507 0.000 0.802 135 P CB 0.454 31.617 31.700 -0.896 0.000 1.035 136 H N -1.423 117.578 119.070 -0.115 0.000 3.064 136 H HA 0.472 5.028 4.556 0.001 0.000 0.352 136 H C -1.269 174.288 175.328 0.381 0.000 1.260 136 H CA -0.890 55.264 56.048 0.176 0.000 1.160 136 H CB 0.381 30.200 29.762 0.096 0.000 1.879 136 H HN 0.143 nan 8.280 nan 0.000 0.544 137 I N 1.220 122.106 120.570 0.527 0.000 2.499 137 I HA 0.532 4.702 4.170 0.001 0.000 0.296 137 I C 0.678 176.908 176.117 0.188 0.000 0.992 137 I CA -0.188 61.209 61.300 0.162 0.000 1.297 137 I CB 1.709 39.736 38.000 0.047 0.000 1.410 137 I HN 0.773 nan 8.210 nan 0.000 0.507 138 G N 5.404 114.233 108.800 0.048 0.000 2.696 138 G HA2 0.692 4.652 3.960 0.001 0.000 0.295 138 G HA3 0.692 4.652 3.960 0.001 0.000 0.295 138 G C -1.294 173.633 174.900 0.046 0.000 1.398 138 G CA -0.507 44.653 45.100 0.100 0.000 0.920 138 G HN 0.437 nan 8.290 nan 0.000 0.492 139 I N 1.747 122.363 120.570 0.077 0.000 2.355 139 I HA 0.285 4.456 4.170 0.001 0.000 0.288 139 I C -1.071 175.109 176.117 0.105 0.000 0.999 139 I CA -0.761 60.597 61.300 0.097 0.000 1.163 139 I CB 1.871 39.931 38.000 0.100 0.000 1.316 139 I HN 0.224 nan 8.210 nan 0.000 0.454 140 D N 6.669 127.155 120.400 0.142 0.000 2.308 140 D HA 0.392 5.032 4.640 0.001 0.000 0.242 140 D C -0.585 175.757 176.300 0.069 0.000 1.059 140 D CA -0.216 53.871 54.000 0.145 0.000 0.830 140 D CB 2.738 43.718 40.800 0.301 0.000 1.161 140 D HN 0.032 nan 8.370 nan 0.000 0.494 141 V N 3.804 123.679 119.914 -0.065 0.000 2.326 141 V HA 0.211 4.332 4.120 0.001 0.000 0.281 141 V C 0.575 176.447 176.094 -0.370 0.000 1.015 141 V CA -0.784 61.412 62.300 -0.174 0.000 0.823 141 V CB 0.942 32.718 31.823 -0.079 0.000 1.009 141 V HN 0.544 nan 8.190 nan 0.000 0.436 142 N N 1.796 120.019 118.700 -0.795 0.000 2.895 142 N HA -0.193 4.547 4.740 0.001 0.000 0.237 142 N C 0.374 175.481 175.510 -0.673 0.000 0.934 142 N CA 1.889 54.410 53.050 -0.882 0.000 0.984 142 N CB -0.590 37.689 38.487 -0.347 0.000 1.089 142 N HN 0.996 nan 8.380 nan 0.000 0.604 143 S N -2.164 113.257 115.700 -0.465 0.000 2.638 143 S HA 0.593 5.063 4.470 0.001 0.000 0.274 143 S C 0.478 175.094 174.600 0.028 0.000 1.157 143 S CA -0.290 57.814 58.200 -0.159 0.000 0.826 143 S CB 1.906 64.978 63.200 -0.212 0.000 1.139 143 S HN -0.179 nan 8.310 nan 0.000 0.474 144 V N 1.131 120.982 119.914 -0.104 0.000 3.541 144 V HA 0.307 4.427 4.120 0.001 0.000 0.267 144 V C 0.375 176.396 176.094 -0.122 0.000 1.213 144 V CA 0.394 62.672 62.300 -0.036 0.000 1.149 144 V CB -0.575 31.142 31.823 -0.177 0.000 0.822 144 V HN 0.676 nan 8.190 nan 0.000 0.462 145 I N 1.454 121.893 120.570 -0.219 0.000 2.278 145 I HA 0.114 4.284 4.170 0.001 0.000 0.296 145 I C 0.579 176.698 176.117 0.003 0.000 1.121 145 I CA 0.105 61.351 61.300 -0.091 0.000 1.267 145 I CB 0.291 38.223 38.000 -0.113 0.000 1.447 145 I HN 0.137 nan 8.210 nan 0.000 0.509 146 S N 3.499 119.243 115.700 0.074 0.000 2.558 146 S HA -0.055 4.415 4.470 0.001 0.000 0.291 146 S C 1.645 176.266 174.600 0.034 0.000 1.306 146 S CA 0.024 58.265 58.200 0.069 0.000 1.056 146 S CB 0.854 64.106 63.200 0.086 0.000 0.836 146 S HN 0.808 nan 8.310 nan 0.000 0.504 147 T N -0.165 114.408 114.554 0.032 0.000 2.857 147 T HA 0.058 4.408 4.350 0.001 0.000 0.266 147 T C 0.458 175.173 174.700 0.026 0.000 1.048 147 T CA 0.722 62.835 62.100 0.022 0.000 1.139 147 T CB -0.060 68.822 68.868 0.024 0.000 0.874 147 T HN 0.435 nan 8.240 nan 0.000 0.455 148 K N -0.197 120.224 120.400 0.035 0.000 2.502 148 K HA 0.663 4.983 4.320 0.001 0.000 0.257 148 K C -1.596 175.022 176.600 0.030 0.000 0.938 148 K CA -0.455 55.852 56.287 0.033 0.000 0.819 148 K CB 2.587 35.115 32.500 0.047 0.000 1.333 148 K HN 0.039 nan 8.250 nan 0.000 0.434 149 T N 1.249 115.811 114.554 0.014 0.000 2.956 149 T HA 0.550 4.900 4.350 0.001 0.000 0.312 149 T C -1.968 172.757 174.700 0.042 0.000 1.151 149 T CA -0.588 61.509 62.100 -0.004 0.000 1.024 149 T CB 1.555 70.329 68.868 -0.158 0.000 1.140 149 T HN 0.302 nan 8.240 nan 0.000 0.473 150 V N 5.627 125.608 119.914 0.113 0.000 2.760 150 V HA 0.757 4.877 4.120 0.001 0.000 0.309 150 V C -2.531 173.709 176.094 0.243 0.000 1.077 150 V CA -2.342 60.056 62.300 0.164 0.000 0.910 150 V CB 2.629 34.565 31.823 0.189 0.000 1.008 150 V HN 0.677 nan 8.190 nan 0.000 0.424 151 P HA 0.486 nan 4.420 nan 0.000 0.284 151 P C -1.463 175.952 177.300 0.193 0.000 1.258 151 P CA -0.194 63.026 63.100 0.199 0.000 0.824 151 P CB 1.430 33.206 31.700 0.126 0.000 1.038 152 F N -2.121 117.766 119.950 -0.105 0.000 2.685 152 F HA 0.654 5.181 4.527 0.001 0.000 0.315 152 F C -1.329 174.400 175.800 -0.118 0.000 1.126 152 F CA -0.920 56.800 58.000 -0.467 0.000 0.950 152 F CB 0.904 39.290 39.000 -1.023 0.000 1.360 152 F HN 0.041 nan 8.300 nan 0.000 0.469 153 T N 3.670 118.334 114.554 0.184 0.000 2.772 153 T HA 0.466 4.816 4.350 0.001 0.000 0.288 153 T C -0.669 174.140 174.700 0.181 0.000 0.994 153 T CA -0.369 61.800 62.100 0.116 0.000 0.951 153 T CB 0.990 69.960 68.868 0.169 0.000 0.933 153 T HN 0.752 nan 8.240 nan 0.000 0.447 154 L N 3.263 124.505 121.223 0.031 0.000 2.461 154 L HA 0.306 4.646 4.340 0.001 0.000 0.272 154 L C 0.243 176.884 176.870 -0.383 0.000 1.197 154 L CA 0.039 54.860 54.840 -0.032 0.000 0.836 154 L CB 0.502 42.632 42.059 0.119 0.000 1.105 154 L HN 0.523 nan 8.230 nan 0.000 0.477 155 D N 3.306 123.226 120.400 -0.800 0.000 2.500 155 D HA 0.090 4.731 4.640 0.001 0.000 0.219 155 D C -0.256 175.915 176.300 -0.215 0.000 1.137 155 D CA -0.320 53.370 54.000 -0.517 0.000 0.946 155 D CB -0.264 40.154 40.800 -0.637 0.000 1.022 155 D HN 0.463 nan 8.370 nan 0.000 0.518 156 N N 2.676 121.305 118.700 -0.119 0.000 2.236 156 N HA -0.004 4.736 4.740 0.001 0.000 0.274 156 N C 1.447 176.937 175.510 -0.033 0.000 1.339 156 N CA 1.669 54.691 53.050 -0.047 0.000 0.845 156 N CB 0.231 38.692 38.487 -0.044 0.000 1.091 156 N HN 0.720 nan 8.380 nan 0.000 0.489 157 G N 1.615 110.415 108.800 -0.000 0.000 2.212 157 G HA2 -0.231 3.729 3.960 0.001 0.000 0.266 157 G HA3 -0.231 3.729 3.960 0.001 0.000 0.266 157 G C 0.605 175.512 174.900 0.012 0.000 0.978 157 G CA 0.578 45.680 45.100 0.004 0.000 0.632 157 G HN 0.907 nan 8.290 nan 0.000 0.537 158 G N -0.785 108.017 108.800 0.002 0.000 2.616 158 G HA2 0.576 4.536 3.960 0.001 0.000 0.268 158 G HA3 0.576 4.536 3.960 0.001 0.000 0.268 158 G C 0.115 175.043 174.900 0.047 0.000 1.213 158 G CA -0.590 44.517 45.100 0.011 0.000 0.926 158 G HN 0.574 nan 8.290 nan 0.000 0.523 159 I N 0.591 121.186 120.570 0.041 0.000 2.396 159 I HA 0.481 4.652 4.170 0.001 0.000 0.292 159 I C 0.510 176.599 176.117 -0.047 0.000 0.999 159 I CA -0.461 60.829 61.300 -0.016 0.000 1.310 159 I CB 1.738 39.726 38.000 -0.019 0.000 1.404 159 I HN 0.494 nan 8.210 nan 0.000 0.496 160 A N 6.074 128.676 122.820 -0.363 0.000 2.355 160 A HA 0.633 4.953 4.320 0.001 0.000 0.317 160 A C -0.937 176.250 177.584 -0.662 0.000 1.094 160 A CA -0.757 50.861 52.037 -0.698 0.000 0.764 160 A CB 0.874 18.991 19.000 -1.472 0.000 1.230 160 A HN 0.676 nan 8.150 nan 0.000 0.448 161 N N 1.102 119.486 118.700 -0.527 0.000 2.424 161 N HA 0.515 5.255 4.740 0.001 0.000 0.271 161 N C -1.068 174.172 175.510 -0.449 0.000 0.985 161 N CA -0.168 52.649 53.050 -0.389 0.000 0.921 161 N CB 1.890 40.238 38.487 -0.231 0.000 1.149 161 N HN 0.322 nan 8.380 nan 0.000 0.492 162 V N 1.933 121.528 119.914 -0.530 0.000 2.555 162 V HA 0.520 4.640 4.120 0.001 0.000 0.302 162 V C -0.079 175.785 176.094 -0.383 0.000 1.038 162 V CA -0.783 61.195 62.300 -0.536 0.000 0.887 162 V CB 2.201 33.461 31.823 -0.939 0.000 0.991 162 V HN 0.272 nan 8.190 nan 0.000 0.434 163 V N 5.856 125.650 119.914 -0.200 0.000 2.483 163 V HA 0.549 4.669 4.120 0.001 0.000 0.297 163 V C -0.522 175.534 176.094 -0.063 0.000 1.027 163 V CA -0.321 61.911 62.300 -0.113 0.000 0.855 163 V CB 1.779 33.550 31.823 -0.088 0.000 0.995 163 V HN 0.702 nan 8.190 nan 0.000 0.424 164 I N 4.770 125.321 120.570 -0.032 0.000 2.410 164 I HA 0.528 4.698 4.170 0.001 0.000 0.286 164 I C -0.310 175.765 176.117 -0.071 0.000 1.009 164 I CA -0.472 60.831 61.300 0.005 0.000 1.111 164 I CB 1.803 39.871 38.000 0.113 0.000 1.262 164 I HN 0.497 nan 8.210 nan 0.000 0.443 165 K N 5.489 125.712 120.400 -0.296 0.000 2.316 165 K HA 0.476 4.797 4.320 0.001 0.000 0.251 165 K C -1.896 174.377 176.600 -0.546 0.000 0.934 165 K CA -0.724 55.264 56.287 -0.498 0.000 0.802 165 K CB 2.192 34.252 32.500 -0.734 0.000 1.171 165 K HN 0.469 nan 8.250 nan 0.000 0.426 166 Y N 2.672 122.523 120.300 -0.748 0.000 2.326 166 Y HA 0.257 4.807 4.550 0.001 0.000 0.329 166 Y C -1.398 174.291 175.900 -0.352 0.000 0.973 166 Y CA -1.134 56.583 58.100 -0.638 0.000 1.162 166 Y CB 1.344 39.061 38.460 -1.237 0.000 1.147 166 Y HN 0.592 nan 8.280 nan 0.000 0.456 167 D N 4.652 124.652 120.400 -0.666 0.000 2.412 167 D HA 0.406 5.046 4.640 0.001 0.000 0.224 167 D C 0.700 176.577 176.300 -0.705 0.000 1.093 167 D CA 0.298 54.012 54.000 -0.476 0.000 0.850 167 D CB 1.660 42.345 40.800 -0.193 0.000 1.046 167 D HN 0.724 nan 8.370 nan 0.000 0.507 168 A N 2.997 125.522 122.820 -0.491 0.000 1.933 168 A HA -0.161 4.159 4.320 0.001 0.000 0.218 168 A C 2.090 179.575 177.584 -0.165 0.000 1.175 168 A CA 1.893 53.764 52.037 -0.276 0.000 0.628 168 A CB -0.582 18.416 19.000 -0.002 0.000 0.814 168 A HN 0.617 nan 8.150 nan 0.000 0.444 169 S N -0.594 115.023 115.700 -0.138 0.000 2.423 169 S HA -0.123 4.347 4.470 0.001 0.000 0.231 169 S C 1.628 176.169 174.600 -0.099 0.000 1.014 169 S CA 1.820 59.967 58.200 -0.088 0.000 0.965 169 S CB -0.852 62.308 63.200 -0.068 0.000 0.785 169 S HN 0.821 nan 8.310 nan 0.000 0.495 170 T N -2.257 112.210 114.554 -0.146 0.000 3.010 170 T HA 0.380 4.730 4.350 0.001 0.000 0.257 170 T C 0.442 175.066 174.700 -0.127 0.000 1.020 170 T CA -0.131 61.896 62.100 -0.122 0.000 0.938 170 T CB -0.423 68.370 68.868 -0.125 0.000 1.049 170 T HN 0.393 nan 8.240 nan 0.000 0.522 171 K N 0.714 120.991 120.400 -0.204 0.000 3.209 171 K HA -0.122 4.198 4.320 0.001 0.000 0.289 171 K C -0.540 176.021 176.600 -0.064 0.000 1.191 171 K CA 0.501 56.709 56.287 -0.133 0.000 0.851 171 K CB -2.020 30.490 32.500 0.015 0.000 1.242 171 K HN 0.568 nan 8.250 nan 0.000 0.480 172 I N 1.655 122.124 120.570 -0.167 0.000 2.342 172 I HA 0.147 4.317 4.170 0.001 0.000 0.291 172 I C 0.036 176.239 176.117 0.143 0.000 1.010 172 I CA -0.939 60.350 61.300 -0.018 0.000 1.308 172 I CB 0.850 38.789 38.000 -0.101 0.000 1.400 172 I HN -0.019 nan 8.210 nan 0.000 0.488 173 L N 8.791 130.183 121.223 0.281 0.000 2.277 173 L HA 0.393 4.733 4.340 0.001 0.000 0.284 173 L C -0.556 176.498 176.870 0.307 0.000 1.028 173 L CA 0.006 55.054 54.840 0.347 0.000 0.835 173 L CB 0.136 42.395 42.059 0.334 0.000 1.215 173 L HN 0.554 nan 8.230 nan 0.000 0.425 174 H N 3.232 122.334 119.070 0.054 0.000 2.469 174 H HA 0.769 5.325 4.556 0.001 0.000 0.342 174 H C -0.667 174.697 175.328 0.060 0.000 1.115 174 H CA -1.322 54.752 56.048 0.044 0.000 1.204 174 H CB 1.823 31.589 29.762 0.007 0.000 1.492 174 H HN 0.442 nan 8.280 nan 0.000 0.499 175 V N 2.071 122.078 119.914 0.155 0.000 2.735 175 V HA 0.680 4.800 4.120 0.001 0.000 0.310 175 V C -1.275 174.878 176.094 0.098 0.000 1.061 175 V CA -0.684 61.679 62.300 0.106 0.000 0.913 175 V CB 1.764 33.671 31.823 0.140 0.000 1.005 175 V HN 0.669 nan 8.190 nan 0.000 0.428 176 V N 6.262 126.207 119.914 0.053 0.000 2.588 176 V HA 0.603 4.724 4.120 0.001 0.000 0.304 176 V C -0.658 175.423 176.094 -0.022 0.000 1.042 176 V CA -0.540 61.777 62.300 0.028 0.000 0.877 176 V CB 1.538 33.358 31.823 -0.005 0.000 0.996 176 V HN 0.967 nan 8.190 nan 0.000 0.425 177 L N 6.327 127.541 121.223 -0.015 0.000 2.325 177 L HA 0.835 5.175 4.340 0.001 0.000 0.281 177 L C -0.843 175.900 176.870 -0.210 0.000 1.004 177 L CA -0.050 54.692 54.840 -0.163 0.000 0.823 177 L CB 1.740 43.706 42.059 -0.155 0.000 1.236 177 L HN 0.446 nan 8.230 nan 0.000 0.415 178 V N 5.610 125.297 119.914 -0.378 0.000 2.638 178 V HA 0.462 4.582 4.120 0.001 0.000 0.306 178 V C -0.992 174.861 176.094 -0.401 0.000 1.052 178 V CA -0.328 61.799 62.300 -0.288 0.000 0.885 178 V CB 1.806 33.531 31.823 -0.164 0.000 0.999 178 V HN 0.515 nan 8.190 nan 0.000 0.424 179 F N 6.697 126.632 119.950 -0.026 0.000 2.307 179 F HA 0.411 4.938 4.527 0.000 0.000 0.369 179 F C -1.049 174.732 175.800 -0.032 0.000 1.076 179 F CA -2.446 55.532 58.000 -0.037 0.000 1.149 179 F CB 1.341 40.368 39.000 0.046 0.000 1.410 179 F HN 0.365 nan 8.300 nan 0.000 0.481 180 P HA -0.224 nan 4.420 nan 0.000 0.216 180 P C 1.526 178.861 177.300 0.058 0.000 1.154 180 P CA 1.575 64.702 63.100 0.045 0.000 0.865 180 P CB 0.351 32.056 31.700 0.008 0.000 0.789 181 S N 0.140 115.881 115.700 0.070 0.000 2.359 181 S HA -0.097 4.373 4.470 0.001 0.000 0.224 181 S C 2.047 176.675 174.600 0.047 0.000 1.035 181 S CA 1.253 59.480 58.200 0.045 0.000 1.018 181 S CB -0.918 62.300 63.200 0.031 0.000 0.876 181 S HN 0.173 nan 8.310 nan 0.000 0.448 182 L N 0.268 121.537 121.223 0.076 0.000 2.418 182 L HA 0.205 4.545 4.340 0.001 0.000 0.218 182 L C 1.755 178.668 176.870 0.071 0.000 1.125 182 L CA 0.457 55.338 54.840 0.069 0.000 0.835 182 L CB -0.640 41.469 42.059 0.083 0.000 0.953 182 L HN 0.509 nan 8.230 nan 0.000 0.454 183 G N 1.101 109.948 108.800 0.079 0.000 2.160 183 G HA2 -0.288 3.672 3.960 0.001 0.000 0.251 183 G HA3 -0.288 3.672 3.960 0.001 0.000 0.251 183 G C 0.367 175.281 174.900 0.024 0.000 1.008 183 G CA 0.490 45.614 45.100 0.041 0.000 0.724 183 G HN 0.413 nan 8.290 nan 0.000 0.514 184 T N -1.111 113.485 114.554 0.070 0.000 2.889 184 T HA 0.718 5.068 4.350 0.001 0.000 0.291 184 T C 0.189 174.801 174.700 -0.148 0.000 0.995 184 T CA -0.634 61.446 62.100 -0.033 0.000 1.092 184 T CB 2.357 71.273 68.868 0.080 0.000 0.954 184 T HN 0.514 nan 8.240 nan 0.000 0.506 185 I N 2.372 122.730 120.570 -0.352 0.000 2.466 185 I HA 0.404 4.575 4.170 0.001 0.000 0.289 185 I C -1.244 174.596 176.117 -0.462 0.000 1.026 185 I CA -1.109 60.016 61.300 -0.291 0.000 1.078 185 I CB 1.487 39.397 38.000 -0.149 0.000 1.249 185 I HN 0.642 nan 8.210 nan 0.000 0.429 186 Y N 3.270 123.580 120.300 0.016 0.000 2.409 186 Y HA 0.636 5.186 4.550 0.001 0.000 0.343 186 Y C 0.298 176.219 175.900 0.035 0.000 0.973 186 Y CA -0.775 57.357 58.100 0.054 0.000 1.064 186 Y CB 2.363 40.870 38.460 0.079 0.000 1.207 186 Y HN 0.403 nan 8.280 nan 0.000 0.452 187 T N 4.345 119.020 114.554 0.201 0.000 2.909 187 T HA 0.775 5.125 4.350 0.001 0.000 0.299 187 T C -1.723 173.061 174.700 0.141 0.000 1.073 187 T CA -0.541 61.642 62.100 0.139 0.000 0.999 187 T CB 0.970 69.891 68.868 0.087 0.000 1.098 187 T HN 0.675 nan 8.240 nan 0.000 0.477 188 I N 2.631 123.277 120.570 0.127 0.000 2.775 188 I HA 0.752 4.922 4.170 0.001 0.000 0.295 188 I C -1.593 174.594 176.117 0.117 0.000 1.287 188 I CA -0.560 60.809 61.300 0.114 0.000 1.029 188 I CB 1.746 39.815 38.000 0.115 0.000 1.282 188 I HN 0.912 nan 8.210 nan 0.000 0.426 189 A N 4.561 127.439 122.820 0.098 0.000 2.556 189 A HA 0.861 5.182 4.320 0.001 0.000 0.294 189 A C -1.888 175.746 177.584 0.083 0.000 1.091 189 A CA -0.371 51.730 52.037 0.105 0.000 0.704 189 A CB 2.010 21.049 19.000 0.066 0.000 1.300 189 A HN 0.668 nan 8.150 nan 0.000 0.406 190 D N -0.228 120.229 120.400 0.096 0.000 2.648 190 D HA 0.396 5.036 4.640 0.001 0.000 0.244 190 D C -1.397 174.960 176.300 0.094 0.000 1.244 190 D CA -0.320 53.727 54.000 0.079 0.000 0.772 190 D CB 1.258 42.107 40.800 0.082 0.000 1.379 190 D HN 0.459 nan 8.370 nan 0.000 0.428 191 I N 1.469 122.081 120.570 0.070 0.000 2.371 191 I HA 0.395 4.565 4.170 0.001 0.000 0.290 191 I C -0.229 175.949 176.117 0.102 0.000 1.028 191 I CA -0.536 60.810 61.300 0.077 0.000 1.345 191 I CB 1.290 39.313 38.000 0.037 0.000 1.407 191 I HN 0.041 nan 8.210 nan 0.000 0.501 192 V N 5.369 125.384 119.914 0.169 0.000 2.623 192 V HA 0.227 4.347 4.120 0.001 0.000 0.304 192 V C -0.679 175.526 176.094 0.186 0.000 1.054 192 V CA -0.654 61.738 62.300 0.154 0.000 0.882 192 V CB 2.226 34.141 31.823 0.153 0.000 1.002 192 V HN 0.606 nan 8.190 nan 0.000 0.424 193 D N 4.174 124.625 120.400 0.085 0.000 2.485 193 D HA 0.347 4.987 4.640 0.001 0.000 0.221 193 D C 1.124 177.415 176.300 -0.014 0.000 1.112 193 D CA -0.152 53.881 54.000 0.054 0.000 0.911 193 D CB 1.246 42.042 40.800 -0.007 0.000 1.019 193 D HN 0.454 nan 8.370 nan 0.000 0.516 194 L N 2.732 123.951 121.223 -0.007 0.000 2.079 194 L HA -0.172 4.168 4.340 0.001 0.000 0.210 194 L C 2.402 179.165 176.870 -0.179 0.000 1.081 194 L CA 1.020 55.820 54.840 -0.067 0.000 0.752 194 L CB -0.242 41.784 42.059 -0.055 0.000 0.896 194 L HN 0.321 nan 8.230 nan 0.000 0.433 195 K N -0.125 120.059 120.400 -0.360 0.000 2.209 195 K HA -0.228 4.092 4.320 0.001 0.000 0.204 195 K C 2.092 178.306 176.600 -0.643 0.000 1.048 195 K CA 1.202 56.930 56.287 -0.932 0.000 0.940 195 K CB 0.151 32.156 32.500 -0.825 0.000 0.729 195 K HN 0.112 nan 8.250 nan 0.000 0.451 196 Q N -0.416 119.199 119.800 -0.308 0.000 2.424 196 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 196 Q C 1.532 177.476 176.000 -0.093 0.000 0.933 196 Q CA 0.643 56.338 55.803 -0.180 0.000 0.929 196 Q CB 0.842 29.510 28.738 -0.116 0.000 1.037 196 Q HN 0.341 nan 8.270 nan 0.000 0.511 197 V N -4.111 115.761 119.914 -0.070 0.000 3.307 197 V HA 0.379 4.499 4.120 0.001 0.000 0.244 197 V C 0.626 176.750 176.094 0.050 0.000 1.196 197 V CA 0.035 62.327 62.300 -0.014 0.000 1.132 197 V CB 0.124 31.933 31.823 -0.023 0.000 0.875 197 V HN -0.000 nan 8.190 nan 0.000 0.468 198 L N 1.856 123.134 121.223 0.091 0.000 2.313 198 L HA 0.628 4.968 4.340 0.001 0.000 0.268 198 L C -2.425 174.678 176.870 0.388 0.000 1.010 198 L CA -2.126 52.831 54.840 0.194 0.000 0.814 198 L CB 2.152 44.321 42.059 0.183 0.000 1.304 198 L HN 0.033 nan 8.230 nan 0.000 0.441 199 P HA 0.138 nan 4.420 nan 0.000 0.276 199 P C -0.197 177.238 177.300 0.226 0.000 1.261 199 P CA -0.381 62.901 63.100 0.303 0.000 0.800 199 P CB 0.911 32.683 31.700 0.120 0.000 1.066 200 E N -0.292 119.750 120.200 -0.263 0.000 2.097 200 E HA -0.082 4.268 4.350 0.001 0.000 0.196 200 E C 0.227 176.709 176.600 -0.196 0.000 1.000 200 E CA 1.255 57.255 56.400 -0.666 0.000 0.804 200 E CB -0.127 29.084 29.700 -0.815 0.000 0.740 200 E HN 0.366 nan 8.360 nan 0.000 0.454 201 S N 0.260 115.898 115.700 -0.103 0.000 2.454 201 S HA 0.434 4.904 4.470 0.001 0.000 0.306 201 S C -0.262 174.333 174.600 -0.009 0.000 1.100 201 S CA -0.826 57.350 58.200 -0.040 0.000 1.087 201 S CB 1.911 65.079 63.200 -0.053 0.000 1.019 201 S HN 0.169 nan 8.310 nan 0.000 0.480 202 V N 1.173 121.085 119.914 -0.003 0.000 3.156 202 V HA 0.683 4.804 4.120 0.001 0.000 0.310 202 V C -1.002 175.047 176.094 -0.075 0.000 1.234 202 V CA -1.193 61.089 62.300 -0.031 0.000 1.065 202 V CB 1.754 33.568 31.823 -0.015 0.000 1.088 202 V HN 0.791 nan 8.190 nan 0.000 0.451 203 N N -0.450 118.163 118.700 -0.145 0.000 2.314 203 N HA 0.776 5.516 4.740 0.001 0.000 0.304 203 N C -1.062 174.213 175.510 -0.392 0.000 1.073 203 N CA -0.694 52.233 53.050 -0.204 0.000 0.822 203 N CB 2.451 40.815 38.487 -0.205 0.000 1.280 203 N HN 0.918 nan 8.380 nan 0.000 0.489 204 V N -1.162 118.509 119.914 -0.405 0.000 2.815 204 V HA 1.057 5.177 4.120 0.001 0.000 0.314 204 V C 0.353 176.072 176.094 -0.625 0.000 1.064 204 V CA -0.359 61.556 62.300 -0.642 0.000 0.952 204 V CB 1.079 32.587 31.823 -0.525 0.000 1.020 204 V HN 0.841 nan 8.190 nan 0.000 0.439 205 G N 1.725 109.837 108.800 -1.147 0.000 2.335 205 G HA2 0.545 4.505 3.960 0.001 0.000 0.291 205 G HA3 0.545 4.505 3.960 0.001 0.000 0.291 205 G C -1.930 172.245 174.900 -1.209 0.000 1.261 205 G CA -0.666 43.827 45.100 -1.013 0.000 0.871 205 G HN 0.793 nan 8.290 nan 0.000 0.491 206 F N -0.131 119.606 119.950 -0.356 0.000 2.598 206 F HA 0.887 5.415 4.527 0.001 0.000 0.327 206 F C 0.550 176.387 175.800 0.060 0.000 1.057 206 F CA -0.833 57.074 58.000 -0.156 0.000 0.957 206 F CB 2.566 41.352 39.000 -0.357 0.000 1.278 206 F HN 0.571 nan 8.300 nan 0.000 0.484 207 S N 0.414 116.218 115.700 0.174 0.000 2.537 207 S HA 0.906 5.377 4.470 0.001 0.000 0.270 207 S C -1.512 173.054 174.600 -0.057 0.000 1.142 207 S CA -0.247 57.948 58.200 -0.008 0.000 0.870 207 S CB 1.452 64.497 63.200 -0.258 0.000 1.112 207 S HN 1.146 nan 8.310 nan 0.000 0.466 208 A N 1.685 124.458 122.820 -0.078 0.000 2.602 208 A HA 1.024 5.344 4.320 0.001 0.000 0.290 208 A C -1.104 176.416 177.584 -0.108 0.000 1.114 208 A CA -0.191 51.740 52.037 -0.177 0.000 0.683 208 A CB 1.153 19.929 19.000 -0.372 0.000 1.281 208 A HN 1.868 nan 8.150 nan 0.000 0.416 209 A N -0.137 122.598 122.820 -0.141 0.000 2.604 209 A HA 0.868 5.189 4.320 0.001 0.000 0.295 209 A C -0.218 177.411 177.584 0.075 0.000 1.067 209 A CA 0.205 52.232 52.037 -0.016 0.000 0.683 209 A CB 0.882 19.871 19.000 -0.019 0.000 1.281 209 A HN 2.117 nan 8.150 nan 0.000 0.407 210 T N -0.737 113.884 114.554 0.111 0.000 2.937 210 T HA 0.714 5.065 4.350 0.001 0.000 0.283 210 T C 0.851 175.579 174.700 0.046 0.000 1.012 210 T CA -0.068 62.131 62.100 0.166 0.000 0.997 210 T CB 0.990 69.983 68.868 0.209 0.000 1.136 210 T HN 1.946 nan 8.240 nan 0.000 0.551 211 G N 0.295 109.136 108.800 0.069 0.000 2.257 211 G HA2 0.212 4.173 3.960 0.001 0.000 0.235 211 G HA3 0.212 4.173 3.960 0.001 0.000 0.235 211 G C -0.320 174.524 174.900 -0.093 0.000 1.225 211 G CA -0.109 44.978 45.100 -0.021 0.000 0.878 211 G HN 0.938 nan 8.290 nan 0.000 0.505 212 D N 2.000 122.280 120.400 -0.201 0.000 2.255 212 D HA 0.335 4.975 4.640 0.001 0.000 0.249 212 D C -1.056 175.046 176.300 -0.330 0.000 1.078 212 D CA -1.707 52.134 54.000 -0.266 0.000 0.896 212 D CB 1.514 42.187 40.800 -0.212 0.000 1.194 212 D HN 0.047 nan 8.370 nan 0.000 0.429 213 P HA -0.193 nan 4.420 nan 0.000 0.216 213 P C 1.132 178.317 177.300 -0.191 0.000 1.153 213 P CA 1.418 64.094 63.100 -0.706 0.000 0.858 213 P CB -0.015 31.303 31.700 -0.637 0.000 0.789 214 S N -1.282 114.333 115.700 -0.142 0.000 2.465 214 S HA -0.097 4.374 4.470 0.001 0.000 0.241 214 S C 2.114 176.713 174.600 -0.002 0.000 1.000 214 S CA 1.314 59.484 58.200 -0.050 0.000 0.964 214 S CB -1.717 61.453 63.200 -0.050 0.000 0.763 214 S HN 0.239 nan 8.310 nan 0.000 0.512 215 G N 1.028 109.830 108.800 0.003 0.000 2.572 215 G HA2 0.074 4.035 3.960 0.001 0.000 0.216 215 G HA3 0.074 4.035 3.960 0.001 0.000 0.216 215 G C 0.562 175.554 174.900 0.153 0.000 1.133 215 G CA 0.160 45.293 45.100 0.055 0.000 0.791 215 G HN 0.392 nan 8.290 nan 0.000 0.538 216 K N -0.816 119.719 120.400 0.225 0.000 3.274 216 K HA -0.147 4.173 4.320 0.001 0.000 0.300 216 K C -0.225 176.487 176.600 0.188 0.000 1.230 216 K CA 0.955 57.387 56.287 0.241 0.000 0.884 216 K CB -1.693 30.880 32.500 0.122 0.000 1.242 216 K HN 0.455 nan 8.250 nan 0.000 0.467 217 Q N 0.199 120.152 119.800 0.255 0.000 2.320 217 Q HA 0.293 4.633 4.340 0.001 0.000 0.268 217 Q C 0.907 176.875 176.000 -0.055 0.000 1.023 217 Q CA -0.324 55.511 55.803 0.053 0.000 0.744 217 Q CB 1.573 30.373 28.738 0.103 0.000 1.246 217 Q HN 0.091 nan 8.270 nan 0.000 0.462 218 R N 0.992 121.200 120.500 -0.487 0.000 2.148 218 R HA -0.014 4.326 4.340 0.001 0.000 0.223 218 R C 0.649 176.701 176.300 -0.413 0.000 1.088 218 R CA 0.731 56.358 56.100 -0.788 0.000 0.985 218 R CB 0.389 30.096 30.300 -0.989 0.000 0.880 218 R HN 0.437 nan 8.270 nan 0.000 0.451 219 N N 0.906 119.395 118.700 -0.351 0.000 2.521 219 N HA -0.023 4.718 4.740 0.001 0.000 0.188 219 N C -0.017 175.536 175.510 0.072 0.000 1.146 219 N CA 0.332 53.202 53.050 -0.299 0.000 0.893 219 N CB 0.311 38.619 38.487 -0.298 0.000 0.975 219 N HN 0.097 nan 8.380 nan 0.000 0.451 220 A N 0.465 123.362 122.820 0.129 0.000 3.037 220 A HA 0.354 4.675 4.320 0.001 0.000 0.272 220 A C 0.537 178.266 177.584 0.242 0.000 1.723 220 A CA 0.024 52.217 52.037 0.260 0.000 1.413 220 A CB -0.365 18.793 19.000 0.263 0.000 1.112 220 A HN 0.088 nan 8.150 nan 0.000 0.606 221 T N 0.096 114.812 114.554 0.269 0.000 2.739 221 T HA 0.644 4.995 4.350 0.001 0.000 0.303 221 T C -1.379 173.438 174.700 0.196 0.000 1.389 221 T CA 0.077 62.328 62.100 0.252 0.000 1.001 221 T CB 1.306 70.342 68.868 0.281 0.000 1.436 221 T HN 0.883 nan 8.240 nan 0.000 0.500 222 E N -0.622 119.627 120.200 0.081 0.000 2.429 222 E HA 0.475 4.825 4.350 0.001 0.000 0.277 222 E C -1.355 175.108 176.600 -0.229 0.000 1.130 222 E CA -1.112 55.245 56.400 -0.071 0.000 0.875 222 E CB 0.430 30.079 29.700 -0.086 0.000 1.443 222 E HN 0.732 nan 8.360 nan 0.000 0.444 223 T N -1.705 112.682 114.554 -0.279 0.000 2.927 223 T HA 0.586 4.937 4.350 0.001 0.000 0.281 223 T C -0.592 173.801 174.700 -0.512 0.000 0.998 223 T CA -0.591 61.349 62.100 -0.266 0.000 1.019 223 T CB 0.809 69.620 68.868 -0.096 0.000 1.061 223 T HN 0.576 nan 8.240 nan 0.000 0.518 224 H N 0.178 119.275 119.070 0.045 0.000 2.651 224 H HA 0.357 4.913 4.556 0.001 0.000 0.252 224 H C -1.195 174.125 175.328 -0.013 0.000 1.365 224 H CA -0.832 55.225 56.048 0.015 0.000 1.539 224 H CB 0.386 30.144 29.762 -0.006 0.000 1.621 224 H HN 0.558 nan 8.280 nan 0.000 0.526 225 D N 2.539 122.999 120.400 0.099 0.000 2.168 225 D HA 0.230 4.871 4.640 0.001 0.000 0.246 225 D C 0.169 176.512 176.300 0.073 0.000 1.050 225 D CA -0.467 53.568 54.000 0.058 0.000 0.857 225 D CB 2.220 43.062 40.800 0.071 0.000 1.169 225 D HN 0.315 nan 8.370 nan 0.000 0.453 226 I N 3.022 123.569 120.570 -0.038 0.000 2.330 226 I HA 0.065 4.235 4.170 0.001 0.000 0.289 226 I C 1.048 177.324 176.117 0.265 0.000 1.001 226 I CA -0.422 60.861 61.300 -0.028 0.000 1.193 226 I CB 1.483 39.185 38.000 -0.496 0.000 1.345 226 I HN 0.209 nan 8.210 nan 0.000 0.461 227 L N 4.575 125.972 121.223 0.290 0.000 2.202 227 L HA 0.071 4.412 4.340 0.001 0.000 0.205 227 L C 0.998 178.014 176.870 0.244 0.000 1.083 227 L CA 1.018 56.020 54.840 0.269 0.000 0.790 227 L CB -0.386 41.765 42.059 0.153 0.000 0.942 227 L HN 0.783 nan 8.230 nan 0.000 0.452 228 S N -3.306 112.570 115.700 0.294 0.000 2.596 228 S HA 0.582 5.053 4.470 0.001 0.000 0.270 228 S C -1.943 172.992 174.600 0.558 0.000 1.155 228 S CA -0.768 57.565 58.200 0.222 0.000 0.827 228 S CB 2.019 65.309 63.200 0.151 0.000 1.130 228 S HN 0.110 nan 8.310 nan 0.000 0.467 229 W N 1.862 123.372 121.300 0.349 0.000 4.000 229 W HA 0.597 5.258 4.660 0.000 0.000 0.302 229 W C -1.548 175.298 176.519 0.544 0.000 1.206 229 W CA -0.231 57.450 57.345 0.560 0.000 1.286 229 W CB 1.131 31.047 29.460 0.759 0.000 1.234 229 W HN 1.230 nan 8.180 nan 0.000 0.477 230 S N 4.701 120.588 115.700 0.313 0.000 2.536 230 S HA 0.886 5.357 4.470 0.001 0.000 0.298 230 S C -1.589 172.844 174.600 -0.277 0.000 1.083 230 S CA -0.603 57.555 58.200 -0.070 0.000 0.995 230 S CB 2.553 65.747 63.200 -0.009 0.000 1.058 230 S HN 0.633 nan 8.310 nan 0.000 0.488 231 F N 1.298 120.686 119.950 -0.937 0.000 2.574 231 F HA 0.712 5.239 4.527 0.000 0.000 0.313 231 F C -0.653 174.715 175.800 -0.720 0.000 1.130 231 F CA -0.121 57.318 58.000 -0.935 0.000 0.936 231 F CB 2.179 40.181 39.000 -1.663 0.000 1.219 231 F HN 0.798 nan 8.300 nan 0.000 0.445 232 S N 4.285 119.400 115.700 -0.976 0.000 2.571 232 S HA 0.922 5.393 4.470 0.001 0.000 0.284 232 S C -1.542 172.695 174.600 -0.605 0.000 1.128 232 S CA -0.121 57.724 58.200 -0.591 0.000 0.970 232 S CB 1.257 64.261 63.200 -0.327 0.000 1.039 232 S HN 1.224 nan 8.310 nan 0.000 0.485 233 A N 2.831 125.478 122.820 -0.288 0.000 2.488 233 A HA 0.806 5.126 4.320 0.001 0.000 0.298 233 A C -0.676 176.930 177.584 0.036 0.000 1.044 233 A CA -0.614 51.388 52.037 -0.058 0.000 0.693 233 A CB 1.596 20.651 19.000 0.093 0.000 1.272 233 A HN 1.363 nan 8.150 nan 0.000 0.402 234 S N 1.194 116.933 115.700 0.066 0.000 2.532 234 S HA 0.685 5.155 4.470 0.001 0.000 0.299 234 S C -1.137 173.521 174.600 0.096 0.000 1.105 234 S CA -0.581 57.657 58.200 0.064 0.000 1.018 234 S CB 1.426 64.643 63.200 0.028 0.000 1.021 234 S HN 1.377 nan 8.310 nan 0.000 0.483 235 L N 4.996 126.276 121.223 0.096 0.000 2.324 235 L HA 0.542 4.883 4.340 0.001 0.000 0.274 235 L C -1.522 175.396 176.870 0.079 0.000 1.012 235 L CA -2.034 52.870 54.840 0.108 0.000 0.859 235 L CB 1.052 43.184 42.059 0.121 0.000 1.224 235 L HN 0.523 nan 8.230 nan 0.000 0.429 236 P HA -0.073 nan 4.420 nan 0.000 0.216 236 P C 0.768 178.101 177.300 0.054 0.000 1.150 236 P CA 0.786 63.918 63.100 0.053 0.000 0.837 236 P CB 0.141 31.869 31.700 0.047 0.000 0.786 237 G N 0.000 108.842 108.800 0.069 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 45.139 45.100 0.065 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925