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 2du0_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 0.000 176.626 176.600 0.044 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 T N 1.462 116.042 114.554 0.043 0.000 3.798 2 T HA 0.540 4.890 4.350 0.001 0.000 0.339 2 T C -0.638 174.087 174.700 0.041 0.000 0.967 2 T CA -0.038 62.084 62.100 0.036 0.000 1.046 2 T CB -0.291 68.587 68.868 0.016 0.000 1.092 2 T HN 1.340 nan 8.240 nan 0.000 0.465 3 I N 0.540 121.145 120.570 0.059 0.000 2.797 3 I HA 0.988 5.159 4.170 0.001 0.000 0.307 3 I C -0.529 175.615 176.117 0.044 0.000 1.033 3 I CA -0.796 60.551 61.300 0.078 0.000 1.071 3 I CB 2.420 40.503 38.000 0.139 0.000 1.255 3 I HN 0.661 nan 8.210 nan 0.000 0.445 4 S N 3.954 119.675 115.700 0.035 0.000 2.579 4 S HA 0.670 5.140 4.470 0.001 0.000 0.290 4 S C -1.024 173.546 174.600 -0.051 0.000 1.123 4 S CA -0.841 57.311 58.200 -0.080 0.000 0.894 4 S CB 0.857 63.978 63.200 -0.131 0.000 1.095 4 S HN 1.056 nan 8.310 nan 0.000 0.450 5 F N 0.402 120.228 119.950 -0.207 0.000 2.588 5 F HA 0.930 5.457 4.527 0.001 0.000 0.314 5 F C -0.777 174.791 175.800 -0.387 0.000 1.069 5 F CA -0.930 56.869 58.000 -0.335 0.000 0.931 5 F CB 1.243 39.946 39.000 -0.495 0.000 1.260 5 F HN 0.774 nan 8.300 nan 0.000 0.465 6 N N 0.505 119.092 118.700 -0.189 0.000 2.405 6 N HA 0.726 5.467 4.740 0.001 0.000 0.285 6 N C -2.264 173.021 175.510 -0.375 0.000 1.262 6 N CA -0.767 52.163 53.050 -0.201 0.000 0.773 6 N CB 1.744 40.155 38.487 -0.127 0.000 1.490 6 N HN 0.592 nan 8.380 nan 0.000 0.486 7 F N 0.979 120.987 119.950 0.097 0.000 3.051 7 F HA 0.382 4.909 4.527 0.001 0.000 0.363 7 F C 0.750 176.477 175.800 -0.122 0.000 1.257 7 F CA -0.686 57.313 58.000 -0.002 0.000 1.126 7 F CB 1.087 40.111 39.000 0.040 0.000 1.476 7 F HN 0.587 nan 8.300 nan 0.000 0.576 8 N N 1.143 119.884 118.700 0.068 0.000 2.300 8 N HA -0.041 4.699 4.740 0.001 0.000 0.179 8 N C 0.112 175.573 175.510 -0.082 0.000 1.016 8 N CA 0.475 53.535 53.050 0.015 0.000 0.876 8 N CB 0.309 38.817 38.487 0.036 0.000 0.979 8 N HN 0.546 nan 8.380 nan 0.000 0.432 9 Q N -0.063 119.649 119.800 -0.147 0.000 2.522 9 Q HA 0.219 4.559 4.340 0.001 0.000 0.285 9 Q C -1.818 174.004 176.000 -0.297 0.000 0.982 9 Q CA -0.643 55.004 55.803 -0.261 0.000 0.805 9 Q CB 0.727 29.390 28.738 -0.126 0.000 1.457 9 Q HN -0.044 nan 8.270 nan 0.000 0.394 10 F N 1.476 121.500 119.950 0.123 0.000 2.388 10 F HA 0.398 4.926 4.527 0.001 0.000 0.358 10 F C 0.059 175.922 175.800 0.104 0.000 1.122 10 F CA -0.657 57.427 58.000 0.140 0.000 1.056 10 F CB 0.900 39.898 39.000 -0.002 0.000 1.155 10 F HN 0.458 nan 8.300 nan 0.000 0.461 11 H N 0.819 120.025 119.070 0.226 0.000 2.547 11 H HA 0.301 4.857 4.556 0.001 0.000 0.362 11 H C -0.111 175.301 175.328 0.140 0.000 1.181 11 H CA -0.598 55.543 56.048 0.154 0.000 1.376 11 H CB 0.597 30.438 29.762 0.130 0.000 1.488 11 H HN 0.570 nan 8.280 nan 0.000 0.583 12 Q N 0.074 120.001 119.800 0.212 0.000 2.382 12 Q HA 0.278 4.619 4.340 0.001 0.000 0.229 12 Q C 0.861 176.938 176.000 0.129 0.000 1.006 12 Q CA 0.258 56.142 55.803 0.135 0.000 0.916 12 Q CB 0.373 29.165 28.738 0.089 0.000 1.235 12 Q HN 0.964 nan 8.270 nan 0.000 0.512 13 N N 0.269 119.020 118.700 0.086 0.000 2.714 13 N HA -0.209 4.531 4.740 0.001 0.000 0.250 13 N C -0.136 175.422 175.510 0.080 0.000 1.117 13 N CA 1.216 54.306 53.050 0.067 0.000 0.719 13 N CB -1.861 36.662 38.487 0.060 0.000 1.081 13 N HN 0.564 nan 8.380 nan 0.000 0.557 14 E N 0.523 120.789 120.200 0.111 0.000 2.159 14 E HA 0.242 4.593 4.350 0.001 0.000 0.272 14 E C 1.016 177.670 176.600 0.091 0.000 1.138 14 E CA 0.127 56.612 56.400 0.142 0.000 0.915 14 E CB 0.059 29.887 29.700 0.213 0.000 1.028 14 E HN 0.632 nan 8.360 nan 0.000 0.423 15 E N 3.111 123.350 120.200 0.066 0.000 2.338 15 E HA -0.171 4.180 4.350 0.001 0.000 0.197 15 E C 0.956 177.552 176.600 -0.006 0.000 1.007 15 E CA 0.534 56.946 56.400 0.019 0.000 0.849 15 E CB 0.275 29.977 29.700 0.004 0.000 0.774 15 E HN 0.597 nan 8.360 nan 0.000 0.506 16 Q N -0.225 119.609 119.800 0.057 0.000 2.331 16 Q HA 0.093 4.433 4.340 0.001 0.000 0.203 16 Q C 0.862 176.838 176.000 -0.039 0.000 0.944 16 Q CA 0.502 56.310 55.803 0.008 0.000 0.892 16 Q CB 0.491 29.379 28.738 0.249 0.000 0.983 16 Q HN 0.290 nan 8.270 nan 0.000 0.482 17 L N 0.789 122.037 121.223 0.042 0.000 2.344 17 L HA 0.405 4.746 4.340 0.001 0.000 0.272 17 L C 0.068 176.917 176.870 -0.036 0.000 1.035 17 L CA -0.594 54.250 54.840 0.007 0.000 0.807 17 L CB 1.427 43.483 42.059 -0.005 0.000 1.237 17 L HN -0.179 nan 8.230 nan 0.000 0.442 18 K N 2.701 123.077 120.400 -0.039 0.000 2.507 18 K HA 0.464 4.785 4.320 0.001 0.000 0.253 18 K C -1.598 174.983 176.600 -0.032 0.000 0.969 18 K CA -0.669 55.592 56.287 -0.044 0.000 0.908 18 K CB 1.002 33.466 32.500 -0.060 0.000 1.127 18 K HN 0.294 nan 8.250 nan 0.000 0.437 19 L N 3.363 124.565 121.223 -0.035 0.000 2.334 19 L HA 0.384 4.724 4.340 0.001 0.000 0.277 19 L C -0.027 176.826 176.870 -0.029 0.000 1.075 19 L CA 0.095 54.912 54.840 -0.037 0.000 0.804 19 L CB 1.487 43.519 42.059 -0.044 0.000 1.174 19 L HN 0.616 nan 8.230 nan 0.000 0.438 20 Q N 2.985 122.769 119.800 -0.027 0.000 2.397 20 Q HA 0.626 4.966 4.340 0.001 0.000 0.275 20 Q C -0.382 175.602 176.000 -0.026 0.000 1.090 20 Q CA -0.990 54.798 55.803 -0.024 0.000 0.809 20 Q CB 2.664 31.391 28.738 -0.019 0.000 1.362 20 Q HN 0.432 nan 8.270 nan 0.000 0.431 21 R N 0.660 121.145 120.500 -0.025 0.000 3.910 21 R HA -0.223 4.117 4.340 0.001 0.000 0.415 21 R C 0.370 176.658 176.300 -0.020 0.000 0.241 21 R CA 1.699 57.784 56.100 -0.024 0.000 1.327 21 R CB -1.508 28.774 30.300 -0.030 0.000 1.012 21 R HN 0.837 nan 8.270 nan 0.000 0.557 22 D N 1.550 121.939 120.400 -0.018 0.000 2.371 22 D HA 0.157 4.797 4.640 0.001 0.000 0.221 22 D C 0.420 176.712 176.300 -0.013 0.000 0.986 22 D CA 1.099 55.094 54.000 -0.009 0.000 0.899 22 D CB -0.213 40.588 40.800 0.002 0.000 0.902 22 D HN 0.560 nan 8.370 nan 0.000 0.530 23 A N 1.267 124.071 122.820 -0.027 0.000 2.520 23 A HA 0.392 4.712 4.320 0.001 0.000 0.245 23 A C 0.558 178.117 177.584 -0.042 0.000 1.072 23 A CA 0.017 52.028 52.037 -0.044 0.000 0.761 23 A CB 0.020 18.984 19.000 -0.060 0.000 1.004 23 A HN 0.273 nan 8.150 nan 0.000 0.499 24 R N 1.366 121.838 120.500 -0.048 0.000 2.663 24 R HA 0.658 4.999 4.340 0.001 0.000 0.267 24 R C -1.694 174.580 176.300 -0.042 0.000 1.038 24 R CA -0.869 55.210 56.100 -0.035 0.000 0.886 24 R CB 1.025 31.317 30.300 -0.013 0.000 1.249 24 R HN 0.400 nan 8.270 nan 0.000 0.463 25 I N 2.757 123.314 120.570 -0.022 0.000 2.304 25 I HA 0.172 4.343 4.170 0.001 0.000 0.291 25 I C 0.705 176.836 176.117 0.024 0.000 1.018 25 I CA -0.548 60.752 61.300 0.001 0.000 1.260 25 I CB 1.685 39.708 38.000 0.038 0.000 1.390 25 I HN 0.863 nan 8.210 nan 0.000 0.475 26 S N 3.878 119.594 115.700 0.027 0.000 2.580 26 S HA 0.084 4.555 4.470 0.001 0.000 0.266 26 S C 1.219 175.838 174.600 0.032 0.000 1.354 26 S CA -0.410 57.806 58.200 0.028 0.000 1.008 26 S CB 1.170 64.387 63.200 0.028 0.000 0.898 26 S HN 0.634 nan 8.310 nan 0.000 0.555 27 S N 1.807 117.522 115.700 0.025 0.000 2.400 27 S HA -0.118 4.353 4.470 0.001 0.000 0.232 27 S C 1.354 175.962 174.600 0.014 0.000 1.025 27 S CA 1.211 59.424 58.200 0.021 0.000 0.993 27 S CB -0.713 62.498 63.200 0.018 0.000 0.808 27 S HN 0.902 nan 8.310 nan 0.000 0.478 28 N N 0.732 119.441 118.700 0.015 0.000 2.378 28 N HA 0.282 5.022 4.740 0.001 0.000 0.243 28 N C 0.451 175.966 175.510 0.008 0.000 1.137 28 N CA 0.758 53.813 53.050 0.007 0.000 0.862 28 N CB -0.090 38.404 38.487 0.012 0.000 1.116 28 N HN 0.401 nan 8.380 nan 0.000 0.499 29 S N -1.291 114.417 115.700 0.013 0.000 3.315 29 S HA -0.160 4.311 4.470 0.001 0.000 0.283 29 S C 0.125 174.813 174.600 0.147 0.000 1.279 29 S CA 0.822 59.042 58.200 0.034 0.000 0.984 29 S CB -2.376 nan 63.200 nan 0.000 1.184 29 S HN 0.869 nan 8.310 nan 0.000 0.653 30 V N -0.999 118.998 119.914 0.139 0.000 2.667 30 V HA 0.932 5.053 4.120 0.001 0.000 0.308 30 V C 0.099 176.258 176.094 0.108 0.000 1.048 30 V CA -1.140 61.270 62.300 0.183 0.000 0.928 30 V CB 1.775 33.660 31.823 0.104 0.000 1.004 30 V HN 1.188 nan 8.190 nan 0.000 0.444 31 L N 4.230 125.460 121.223 0.013 0.000 2.268 31 L HA 0.513 4.853 4.340 0.001 0.000 0.289 31 L C 0.233 177.005 176.870 -0.162 0.000 1.064 31 L CA 0.323 55.011 54.840 -0.254 0.000 0.824 31 L CB 0.148 41.734 42.059 -0.787 0.000 1.202 31 L HN 0.846 nan 8.230 nan 0.000 0.433 32 E N 5.790 125.935 120.200 -0.093 0.000 2.044 32 E HA 0.122 4.473 4.350 0.001 0.000 0.282 32 E C 0.761 177.328 176.600 -0.054 0.000 1.031 32 E CA -0.186 56.186 56.400 -0.047 0.000 0.824 32 E CB 1.089 30.782 29.700 -0.011 0.000 1.076 32 E HN 0.728 nan 8.360 nan 0.000 0.395 33 L N 1.893 123.085 121.223 -0.051 0.000 2.056 33 L HA -0.078 4.263 4.340 0.001 0.000 0.207 33 L C 1.434 178.305 176.870 0.002 0.000 1.078 33 L CA 1.070 55.881 54.840 -0.048 0.000 0.749 33 L CB -0.332 41.690 42.059 -0.063 0.000 0.901 33 L HN 0.482 nan 8.230 nan 0.000 0.433 34 T N -2.680 111.915 114.554 0.069 0.000 2.888 34 T HA 0.272 4.623 4.350 0.001 0.000 0.284 34 T C -0.245 174.499 174.700 0.074 0.000 1.017 34 T CA -0.926 61.231 62.100 0.096 0.000 1.022 34 T CB 2.136 71.139 68.868 0.225 0.000 1.013 34 T HN -0.055 nan 8.240 nan 0.000 0.465 35 K N 0.919 121.359 120.400 0.066 0.000 2.524 35 K HA 0.273 4.593 4.320 0.001 0.000 0.279 35 K C -0.968 175.672 176.600 0.068 0.000 0.993 35 K CA -0.179 56.144 56.287 0.060 0.000 1.030 35 K CB 0.144 32.684 32.500 0.067 0.000 0.891 35 K HN 0.537 nan 8.250 nan 0.000 0.488 36 V N 6.168 126.113 119.914 0.051 0.000 2.577 36 V HA 0.290 4.410 4.120 0.001 0.000 0.294 36 V C -1.226 174.891 176.094 0.040 0.000 1.052 36 V CA -0.728 61.598 62.300 0.045 0.000 0.891 36 V CB 1.712 33.549 31.823 0.025 0.000 1.017 36 V HN 0.544 nan 8.190 nan 0.000 0.436 37 V N 3.600 123.542 119.914 0.048 0.000 2.347 37 V HA 0.635 4.756 4.120 0.001 0.000 0.280 37 V C 0.237 176.353 176.094 0.036 0.000 1.021 37 V CA 0.099 62.423 62.300 0.041 0.000 0.847 37 V CB 0.598 32.449 31.823 0.046 0.000 0.990 37 V HN 1.098 nan 8.190 nan 0.000 0.444 38 N N 4.035 122.751 118.700 0.027 0.000 2.714 38 N HA -0.141 4.599 4.740 0.001 0.000 0.253 38 N C 1.045 176.568 175.510 0.021 0.000 1.024 38 N CA 0.854 53.917 53.050 0.023 0.000 0.726 38 N CB -1.216 37.285 38.487 0.023 0.000 0.908 38 N HN 1.971 nan 8.380 nan 0.000 0.542 39 G N -2.040 106.769 108.800 0.015 0.000 2.168 39 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 39 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 39 G C -0.028 174.871 174.900 -0.001 0.000 0.997 39 G CA 0.420 45.523 45.100 0.004 0.000 0.708 39 G HN 0.534 nan 8.290 nan 0.000 0.520 40 V N 2.326 122.252 119.914 0.021 0.000 2.483 40 V HA 0.507 4.627 4.120 0.001 0.000 0.297 40 V C -1.817 174.311 176.094 0.055 0.000 1.027 40 V CA -1.581 60.744 62.300 0.041 0.000 0.855 40 V CB 2.504 34.397 31.823 0.115 0.000 0.995 40 V HN 0.176 nan 8.190 nan 0.000 0.424 41 P HA 0.210 nan 4.420 nan 0.000 0.271 41 P C -0.309 177.083 177.300 0.153 0.000 1.216 41 P CA 0.134 63.267 63.100 0.056 0.000 0.776 41 P CB 0.889 32.578 31.700 -0.018 0.000 0.881 42 T N 2.869 117.520 114.554 0.162 0.000 2.943 42 T HA 0.451 4.802 4.350 0.001 0.000 0.284 42 T C 0.095 174.986 174.700 0.320 0.000 1.015 42 T CA -0.348 61.889 62.100 0.228 0.000 1.042 42 T CB 0.657 69.649 68.868 0.207 0.000 1.055 42 T HN 0.514 nan 8.240 nan 0.000 0.500 43 W N 1.260 122.592 121.300 0.053 0.000 2.181 43 W HA 0.460 5.120 4.660 0.001 0.000 0.415 43 W C 0.305 176.832 176.519 0.014 0.000 1.689 43 W CA -1.573 55.792 57.345 0.033 0.000 1.859 43 W CB -1.162 28.306 29.460 0.014 0.000 1.425 43 W HN 0.713 nan 8.180 nan 0.000 0.713 44 N N 0.062 118.569 118.700 -0.322 0.000 2.721 44 N HA -0.248 4.492 4.740 0.001 0.000 0.249 44 N C -1.164 174.246 175.510 -0.166 0.000 1.072 44 N CA 1.281 54.054 53.050 -0.462 0.000 0.710 44 N CB -1.253 36.747 38.487 -0.813 0.000 0.993 44 N HN 0.686 nan 8.380 nan 0.000 0.547 45 S N -0.774 114.897 115.700 -0.049 0.000 2.503 45 S HA 0.814 5.284 4.470 0.001 0.000 0.301 45 S C -0.705 173.886 174.600 -0.014 0.000 1.087 45 S CA 0.046 58.244 58.200 -0.003 0.000 1.042 45 S CB 1.495 64.733 63.200 0.064 0.000 1.043 45 S HN 0.243 nan 8.310 nan 0.000 0.489 46 T N 2.599 117.138 114.554 -0.024 0.000 3.032 46 T HA 0.712 5.062 4.350 0.001 0.000 0.312 46 T C -0.440 174.239 174.700 -0.035 0.000 1.078 46 T CA -0.679 61.399 62.100 -0.037 0.000 1.028 46 T CB 1.544 70.381 68.868 -0.051 0.000 1.091 46 T HN 0.917 nan 8.240 nan 0.000 0.457 47 G N 1.888 110.662 108.800 -0.044 0.000 2.733 47 G HA2 0.751 4.712 3.960 0.001 0.000 0.297 47 G HA3 0.751 4.712 3.960 0.001 0.000 0.297 47 G C -1.640 173.229 174.900 -0.052 0.000 1.422 47 G CA -0.881 44.193 45.100 -0.042 0.000 0.942 47 G HN 0.626 nan 8.290 nan 0.000 0.510 48 R N -0.573 119.905 120.500 -0.038 0.000 2.837 48 R HA 0.824 5.164 4.340 0.001 0.000 0.271 48 R C -0.912 175.389 176.300 0.002 0.000 0.993 48 R CA -0.839 55.256 56.100 -0.007 0.000 0.931 48 R CB 2.675 32.978 30.300 0.005 0.000 1.206 48 R HN 0.816 nan 8.270 nan 0.000 0.474 49 A N 2.550 125.394 122.820 0.041 0.000 2.446 49 A HA 0.526 4.847 4.320 0.001 0.000 0.282 49 A C -1.400 176.212 177.584 0.047 0.000 1.102 49 A CA -0.659 51.383 52.037 0.009 0.000 0.737 49 A CB 0.863 19.824 19.000 -0.065 0.000 1.212 49 A HN 0.307 nan 8.150 nan 0.000 0.434 50 L N 1.505 122.750 121.223 0.037 0.000 2.330 50 L HA 0.420 4.760 4.340 0.001 0.000 0.271 50 L C -0.211 176.725 176.870 0.110 0.000 1.013 50 L CA -0.698 54.157 54.840 0.026 0.000 0.816 50 L CB 0.959 43.000 42.059 -0.030 0.000 1.287 50 L HN 0.769 nan 8.230 nan 0.000 0.435 51 Y N 1.343 121.665 120.300 0.037 0.000 2.436 51 Y HA 0.266 4.817 4.550 0.001 0.000 0.336 51 Y C 1.341 177.175 175.900 -0.110 0.000 1.049 51 Y CA 0.075 58.142 58.100 -0.055 0.000 1.294 51 Y CB 1.216 39.526 38.460 -0.250 0.000 1.179 51 Y HN 0.798 nan 8.280 nan 0.000 0.520 52 A N 5.889 128.384 122.820 -0.541 0.000 1.929 52 A HA -0.228 4.092 4.320 0.001 0.000 0.221 52 A C 1.118 178.450 177.584 -0.418 0.000 1.211 52 A CA 1.642 53.419 52.037 -0.433 0.000 0.657 52 A CB -0.518 18.245 19.000 -0.395 0.000 0.827 52 A HN 0.731 nan 8.150 nan 0.000 0.462 53 K N 0.350 120.352 120.400 -0.664 0.000 2.143 53 K HA 0.369 4.690 4.320 0.001 0.000 0.272 53 K C -2.704 173.878 176.600 -0.031 0.000 1.001 53 K CA -2.061 54.064 56.287 -0.270 0.000 0.915 53 K CB 0.918 33.310 32.500 -0.180 0.000 1.047 53 K HN 0.225 nan 8.250 nan 0.000 0.458 54 P HA 0.067 nan 4.420 nan 0.000 0.278 54 P C -0.860 176.471 177.300 0.051 0.000 1.238 54 P CA -0.426 62.675 63.100 0.002 0.000 0.794 54 P CB 1.250 32.932 31.700 -0.029 0.000 0.955 55 V N 2.620 122.557 119.914 0.040 0.000 2.628 55 V HA 0.306 4.427 4.120 0.001 0.000 0.306 55 V C -0.436 175.693 176.094 0.059 0.000 1.045 55 V CA -0.817 61.526 62.300 0.072 0.000 0.905 55 V CB 1.607 33.472 31.823 0.069 0.000 0.997 55 V HN 0.531 nan 8.190 nan 0.000 0.436 56 Q N 3.336 123.181 119.800 0.075 0.000 2.349 56 Q HA 0.333 4.673 4.340 0.001 0.000 0.254 56 Q C 0.608 176.686 176.000 0.130 0.000 0.980 56 Q CA -0.221 55.614 55.803 0.053 0.000 0.924 56 Q CB 1.687 30.437 28.738 0.021 0.000 1.209 56 Q HN 0.955 nan 8.270 nan 0.000 0.445 57 V N 2.833 122.851 119.914 0.174 0.000 2.951 57 V HA 0.188 4.308 4.120 0.001 0.000 0.255 57 V C 0.329 176.682 176.094 0.432 0.000 1.088 57 V CA 0.180 62.664 62.300 0.308 0.000 1.109 57 V CB -0.679 31.345 31.823 0.334 0.000 0.724 57 V HN 0.693 nan 8.190 nan 0.000 0.471 58 W N -0.557 120.801 121.300 0.097 0.000 3.248 58 W HA 0.666 5.327 4.660 0.001 0.000 0.311 58 W C -2.413 174.146 176.519 0.066 0.000 1.258 58 W CA -1.348 56.050 57.345 0.088 0.000 1.191 58 W CB 1.334 30.847 29.460 0.087 0.000 1.389 58 W HN 0.048 nan 8.180 nan 0.000 0.561 59 D N 1.102 121.631 120.400 0.215 0.000 2.381 59 D HA 0.314 4.954 4.640 0.001 0.000 0.235 59 D C 1.268 177.631 176.300 0.105 0.000 1.068 59 D CA -0.117 53.890 54.000 0.013 0.000 0.832 59 D CB 2.128 42.965 40.800 0.061 0.000 1.101 59 D HN 0.372 nan 8.370 nan 0.000 0.515 60 S N 1.719 117.345 115.700 -0.124 0.000 2.423 60 S HA -0.162 4.308 4.470 0.001 0.000 0.231 60 S C 1.579 176.240 174.600 0.101 0.000 1.014 60 S CA 1.170 59.403 58.200 0.055 0.000 0.965 60 S CB -0.325 62.817 63.200 -0.097 0.000 0.785 60 S HN 0.496 nan 8.310 nan 0.000 0.495 61 T N 2.351 116.931 114.554 0.044 0.000 2.737 61 T HA -0.057 4.293 4.350 0.001 0.000 0.265 61 T C 2.187 176.931 174.700 0.072 0.000 1.038 61 T CA 1.947 64.076 62.100 0.048 0.000 1.144 61 T CB -0.776 68.106 68.868 0.022 0.000 0.866 61 T HN 0.858 nan 8.240 nan 0.000 0.434 62 T N -1.674 112.933 114.554 0.089 0.000 3.037 62 T HA 0.410 4.761 4.350 0.001 0.000 0.251 62 T C 1.896 176.669 174.700 0.122 0.000 1.079 62 T CA 0.896 63.051 62.100 0.091 0.000 1.067 62 T CB 0.011 68.928 68.868 0.081 0.000 0.948 62 T HN 0.520 nan 8.240 nan 0.000 0.496 63 G N 1.610 110.524 108.800 0.189 0.000 2.179 63 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 63 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 63 G C -0.070 174.953 174.900 0.204 0.000 0.977 63 G CA 0.052 45.284 45.100 0.220 0.000 0.641 63 G HN 0.694 nan 8.290 nan 0.000 0.533 64 N N -0.359 118.458 118.700 0.196 0.000 2.508 64 N HA 0.448 5.188 4.740 0.001 0.000 0.264 64 N C -0.112 175.548 175.510 0.250 0.000 1.216 64 N CA -0.095 53.059 53.050 0.173 0.000 0.943 64 N CB 1.479 40.045 38.487 0.132 0.000 1.113 64 N HN 0.103 nan 8.380 nan 0.000 0.447 65 V N 1.213 121.251 119.914 0.207 0.000 2.581 65 V HA 0.566 4.687 4.120 0.001 0.000 0.303 65 V C 0.214 176.462 176.094 0.256 0.000 1.041 65 V CA -0.894 61.566 62.300 0.266 0.000 0.907 65 V CB 1.521 33.467 31.823 0.205 0.000 0.994 65 V HN 0.767 nan 8.190 nan 0.000 0.442 66 A N 3.088 126.095 122.820 0.312 0.000 2.351 66 A HA 0.691 5.011 4.320 0.001 0.000 0.257 66 A C 0.317 178.111 177.584 0.350 0.000 1.087 66 A CA -0.138 52.074 52.037 0.292 0.000 0.798 66 A CB 0.484 19.668 19.000 0.306 0.000 1.033 66 A HN 0.750 nan 8.150 nan 0.000 0.488 67 S N -0.152 115.692 115.700 0.240 0.000 2.549 67 S HA 0.807 5.278 4.470 0.001 0.000 0.297 67 S C -0.826 173.893 174.600 0.199 0.000 1.115 67 S CA -0.261 58.032 58.200 0.157 0.000 1.059 67 S CB 0.822 64.032 63.200 0.017 0.000 1.046 67 S HN 0.902 nan 8.310 nan 0.000 0.506 68 F N -0.106 119.885 119.950 0.068 0.000 2.668 68 F HA 0.772 5.299 4.527 0.001 0.000 0.309 68 F C -1.020 174.669 175.800 -0.185 0.000 1.117 68 F CA -0.977 56.940 58.000 -0.139 0.000 0.951 68 F CB 1.256 40.145 39.000 -0.185 0.000 1.323 68 F HN 0.519 nan 8.300 nan 0.000 0.451 69 E N 0.897 121.079 120.200 -0.029 0.000 2.292 69 E HA 0.544 4.894 4.350 0.001 0.000 0.272 69 E C -1.875 174.645 176.600 -0.134 0.000 0.881 69 E CA -0.691 55.661 56.400 -0.081 0.000 0.754 69 E CB 2.391 32.004 29.700 -0.146 0.000 1.201 69 E HN 0.913 nan 8.360 nan 0.000 0.425 70 T N 3.315 117.872 114.554 0.006 0.000 2.971 70 T HA 0.544 4.895 4.350 0.001 0.000 0.304 70 T C -1.374 173.399 174.700 0.122 0.000 1.038 70 T CA -0.576 61.583 62.100 0.097 0.000 1.007 70 T CB 0.804 69.834 68.868 0.271 0.000 1.055 70 T HN 0.448 nan 8.240 nan 0.000 0.451 71 R N 2.980 123.606 120.500 0.210 0.000 2.599 71 R HA 0.816 5.156 4.340 0.001 0.000 0.295 71 R C -1.146 175.413 176.300 0.432 0.000 0.963 71 R CA -0.762 55.413 56.100 0.124 0.000 0.883 71 R CB 1.653 31.977 30.300 0.041 0.000 1.171 71 R HN 0.653 nan 8.270 nan 0.000 0.450 72 F N -2.011 118.105 119.950 0.277 0.000 2.693 72 F HA 0.645 5.173 4.527 0.001 0.000 0.309 72 F C -1.231 174.655 175.800 0.144 0.000 1.129 72 F CA -1.013 57.189 58.000 0.337 0.000 0.948 72 F CB 1.738 41.036 39.000 0.497 0.000 1.315 72 F HN 0.226 nan 8.300 nan 0.000 0.447 73 S N 1.776 117.709 115.700 0.389 0.000 2.500 73 S HA 0.824 5.295 4.470 0.001 0.000 0.301 73 S C -1.233 173.518 174.600 0.252 0.000 1.092 73 S CA -0.623 57.660 58.200 0.139 0.000 1.030 73 S CB 1.551 64.791 63.200 0.066 0.000 1.031 73 S HN 0.749 nan 8.310 nan 0.000 0.483 74 F N -0.523 119.483 119.950 0.093 0.000 2.650 74 F HA 0.913 5.441 4.527 0.001 0.000 0.320 74 F C -0.514 175.316 175.800 0.051 0.000 1.091 74 F CA -1.176 56.853 58.000 0.049 0.000 0.962 74 F CB 1.323 40.335 39.000 0.019 0.000 1.363 74 F HN 0.461 nan 8.300 nan 0.000 0.482 75 S N 1.107 117.099 115.700 0.488 0.000 2.572 75 S HA 0.762 5.232 4.470 0.001 0.000 0.274 75 S C -1.588 173.196 174.600 0.307 0.000 1.150 75 S CA -0.544 57.860 58.200 0.339 0.000 0.944 75 S CB 0.839 64.132 63.200 0.156 0.000 1.071 75 S HN 0.676 nan 8.310 nan 0.000 0.479 76 I N 4.354 125.099 120.570 0.291 0.000 2.411 76 I HA 0.470 4.641 4.170 0.001 0.000 0.284 76 I C 0.059 176.205 176.117 0.049 0.000 1.012 76 I CA -0.552 60.820 61.300 0.120 0.000 1.119 76 I CB 1.609 39.709 38.000 0.167 0.000 1.261 76 I HN 0.451 nan 8.210 nan 0.000 0.448 77 R N 5.647 126.126 120.500 -0.036 0.000 2.294 77 R HA 0.426 4.766 4.340 0.001 0.000 0.319 77 R C -0.761 175.466 176.300 -0.121 0.000 0.984 77 R CA -0.469 55.592 56.100 -0.064 0.000 0.861 77 R CB 1.113 31.369 30.300 -0.074 0.000 1.104 77 R HN 0.578 nan 8.270 nan 0.000 0.451 78 Q N 5.114 124.847 119.800 -0.111 0.000 2.644 78 Q HA 0.213 4.554 4.340 0.001 0.000 0.245 78 Q C -1.926 173.951 176.000 -0.204 0.000 1.064 78 Q CA -1.783 53.938 55.803 -0.137 0.000 0.860 78 Q CB 1.889 30.599 28.738 -0.047 0.000 1.145 78 Q HN 0.501 nan 8.270 nan 0.000 0.515 79 P HA -0.122 nan 4.420 nan 0.000 0.218 79 P C -0.451 176.612 177.300 -0.394 0.000 1.149 79 P CA 1.087 63.868 63.100 -0.533 0.000 0.817 79 P CB 0.294 31.420 31.700 -0.956 0.000 0.785 80 F N -0.098 119.842 119.950 -0.016 0.000 2.310 80 F HA 0.318 4.845 4.527 0.001 0.000 0.365 80 F C -1.243 174.547 175.800 -0.017 0.000 1.080 80 F CA -3.409 54.575 58.000 -0.026 0.000 1.187 80 F CB -0.059 38.916 39.000 -0.042 0.000 1.465 80 F HN -0.059 nan 8.300 nan 0.000 0.496 81 P HA -0.205 nan 4.420 nan 0.000 0.212 81 P C 0.696 178.041 177.300 0.075 0.000 1.178 81 P CA 1.530 64.675 63.100 0.074 0.000 0.915 81 P CB 0.096 31.824 31.700 0.047 0.000 0.788 82 R N 0.921 121.452 120.500 0.051 0.000 2.457 82 R HA 0.325 4.666 4.340 0.001 0.000 0.284 82 R C -1.453 174.816 176.300 -0.053 0.000 1.024 82 R CA -1.510 54.589 56.100 -0.001 0.000 1.025 82 R CB -1.483 28.811 30.300 -0.010 0.000 1.063 82 R HN 0.267 nan 8.270 nan 0.000 0.493 83 P HA -0.064 nan 4.420 nan 0.000 0.218 83 P C -0.475 176.718 177.300 -0.179 0.000 1.152 83 P CA 1.291 64.238 63.100 -0.254 0.000 0.826 83 P CB 0.101 31.514 31.700 -0.478 0.000 0.790 84 H N -4.009 115.138 119.070 0.129 0.000 3.069 84 H HA 0.328 4.884 4.556 0.001 0.000 0.294 84 H C -3.402 172.054 175.328 0.213 0.000 1.144 84 H CA -1.978 54.172 56.048 0.169 0.000 1.579 84 H CB -0.056 29.843 29.762 0.229 0.000 2.174 84 H HN -0.172 nan 8.280 nan 0.000 0.456 85 P HA 0.456 nan 4.420 nan 0.000 0.272 85 P C -0.727 176.775 177.300 0.337 0.000 1.230 85 P CA 0.093 63.346 63.100 0.254 0.000 0.788 85 P CB 0.933 32.725 31.700 0.153 0.000 0.949 86 A N 1.260 124.230 122.820 0.251 0.000 2.605 86 A HA 0.474 4.794 4.320 0.001 0.000 0.294 86 A C -0.606 177.123 177.584 0.242 0.000 1.062 86 A CA -0.296 51.868 52.037 0.211 0.000 0.682 86 A CB 0.861 19.805 19.000 -0.093 0.000 1.278 86 A HN 0.434 nan 8.150 nan 0.000 0.410 87 D N -0.521 120.052 120.400 0.289 0.000 2.473 87 D HA 0.454 5.094 4.640 0.001 0.000 0.230 87 D C 0.692 177.273 176.300 0.468 0.000 1.097 87 D CA 1.396 55.553 54.000 0.262 0.000 0.861 87 D CB 1.049 41.872 40.800 0.039 0.000 1.114 87 D HN 1.383 nan 8.370 nan 0.000 0.500 88 G N 0.064 109.172 108.800 0.514 0.000 2.347 88 G HA2 0.308 4.268 3.960 0.001 0.000 0.341 88 G HA3 0.308 4.268 3.960 0.001 0.000 0.341 88 G C -1.965 172.937 174.900 0.003 0.000 1.287 88 G CA -0.634 44.722 45.100 0.427 0.000 0.984 88 G HN 0.325 nan 8.290 nan 0.000 0.526 89 L N -1.770 119.404 121.223 -0.082 0.000 2.350 89 L HA 1.013 5.354 4.340 0.001 0.000 0.260 89 L C 0.087 176.852 176.870 -0.176 0.000 1.015 89 L CA -1.099 53.614 54.840 -0.213 0.000 0.821 89 L CB 1.879 43.829 42.059 -0.181 0.000 1.370 89 L HN 2.006 nan 8.230 nan 0.000 0.416 90 V N -1.050 118.786 119.914 -0.129 0.000 3.130 90 V HA 0.713 4.834 4.120 0.001 0.000 0.310 90 V C -1.278 174.921 176.094 0.173 0.000 1.158 90 V CA -0.634 61.662 62.300 -0.007 0.000 1.029 90 V CB 1.879 33.569 31.823 -0.223 0.000 1.057 90 V HN 1.001 nan 8.190 nan 0.000 0.436 91 F N 4.815 124.846 119.950 0.134 0.000 2.458 91 F HA 0.918 5.445 4.527 0.001 0.000 0.336 91 F C -0.943 174.945 175.800 0.148 0.000 1.114 91 F CA -1.253 56.715 58.000 -0.054 0.000 0.987 91 F CB 1.601 40.608 39.000 0.012 0.000 1.130 91 F HN 0.798 nan 8.300 nan 0.000 0.458 92 F N 5.105 124.394 119.950 -1.101 0.000 2.664 92 F HA 0.837 5.365 4.527 0.001 0.000 0.317 92 F C -2.057 173.344 175.800 -0.665 0.000 1.108 92 F CA -2.191 55.446 58.000 -0.606 0.000 0.957 92 F CB 1.120 39.955 39.000 -0.276 0.000 1.365 92 F HN 0.296 nan 8.300 nan 0.000 0.475 93 I N 1.849 122.209 120.570 -0.350 0.000 2.499 93 I HA 0.803 4.973 4.170 0.001 0.000 0.288 93 I C -0.592 175.529 176.117 0.007 0.000 1.048 93 I CA -0.901 60.199 61.300 -0.334 0.000 1.062 93 I CB 1.610 39.550 38.000 -0.099 0.000 1.238 93 I HN 1.062 nan 8.210 nan 0.000 0.426 94 A N 6.754 129.533 122.820 -0.067 0.000 2.588 94 A HA 0.912 5.232 4.320 0.001 0.000 0.290 94 A C -3.003 174.582 177.584 0.002 0.000 1.136 94 A CA -1.621 50.501 52.037 0.141 0.000 0.681 94 A CB 1.629 20.827 19.000 0.329 0.000 1.282 94 A HN 0.369 nan 8.150 nan 0.000 0.421 95 P HA 0.263 nan 4.420 nan 0.000 0.269 95 P C -2.474 174.762 177.300 -0.106 0.000 1.215 95 P CA -0.745 62.334 63.100 -0.035 0.000 0.780 95 P CB -0.042 31.650 31.700 -0.013 0.000 0.898 96 P HA -0.039 nan 4.420 nan 0.000 0.272 96 P C -0.313 176.920 177.300 -0.112 0.000 1.240 96 P CA 0.132 63.172 63.100 -0.099 0.000 0.791 96 P CB 0.188 31.843 31.700 -0.075 0.000 0.978 97 N N -2.864 115.772 118.700 -0.108 0.000 2.782 97 N HA -0.137 4.603 4.740 0.001 0.000 0.251 97 N C 0.084 175.511 175.510 -0.138 0.000 1.101 97 N CA 0.572 53.561 53.050 -0.101 0.000 0.764 97 N CB -1.650 36.790 38.487 -0.078 0.000 1.122 97 N HN 0.682 nan 8.380 nan 0.000 0.561 98 T N -2.014 112.410 114.554 -0.217 0.000 2.813 98 T HA 0.220 4.571 4.350 0.001 0.000 0.297 98 T C 0.118 174.714 174.700 -0.175 0.000 1.036 98 T CA -0.291 61.590 62.100 -0.365 0.000 1.044 98 T CB 2.310 70.689 68.868 -0.815 0.000 0.993 98 T HN 0.233 nan 8.240 nan 0.000 0.535 99 Q N -0.035 119.710 119.800 -0.092 0.000 2.306 99 Q HA 0.362 4.702 4.340 0.001 0.000 0.265 99 Q C -0.732 175.298 176.000 0.050 0.000 1.022 99 Q CA -0.775 55.024 55.803 -0.006 0.000 0.853 99 Q CB 1.476 30.220 28.738 0.010 0.000 1.327 99 Q HN 0.808 nan 8.270 nan 0.000 0.449 100 T N 2.201 116.760 114.554 0.009 0.000 2.905 100 T HA 0.113 4.463 4.350 0.001 0.000 0.299 100 T C 0.393 175.089 174.700 -0.006 0.000 1.024 100 T CA 0.469 62.563 62.100 -0.010 0.000 1.151 100 T CB 0.385 69.233 68.868 -0.034 0.000 0.987 100 T HN 0.711 nan 8.240 nan 0.000 0.535 101 G N 1.984 110.764 108.800 -0.033 0.000 2.531 101 G HA2 0.409 4.369 3.960 0.001 0.000 0.253 101 G HA3 0.409 4.369 3.960 0.001 0.000 0.253 101 G C -0.045 174.807 174.900 -0.080 0.000 1.439 101 G CA -0.508 44.533 45.100 -0.098 0.000 1.056 101 G HN 0.641 nan 8.290 nan 0.000 0.555 102 E N -1.011 119.142 120.200 -0.078 0.000 2.404 102 E HA 0.444 4.795 4.350 0.001 0.000 0.261 102 E C 0.942 177.577 176.600 0.059 0.000 1.074 102 E CA 0.680 57.095 56.400 0.026 0.000 0.917 102 E CB 0.721 30.515 29.700 0.157 0.000 0.965 102 E HN 0.503 nan 8.360 nan 0.000 0.433 103 G N 1.527 110.333 108.800 0.009 0.000 2.666 103 G HA2 0.483 4.444 3.960 0.001 0.000 0.207 103 G HA3 0.483 4.444 3.960 0.001 0.000 0.207 103 G C 0.589 175.430 174.900 -0.098 0.000 1.481 103 G CA -0.062 45.010 45.100 -0.046 0.000 1.071 103 G HN 0.908 nan 8.290 nan 0.000 0.572 104 G N -0.745 107.957 108.800 -0.163 0.000 2.614 104 G HA2 0.023 3.983 3.960 0.001 0.000 0.303 104 G HA3 0.023 3.983 3.960 0.001 0.000 0.303 104 G C 1.482 176.153 174.900 -0.382 0.000 1.270 104 G CA 0.992 45.936 45.100 -0.260 0.000 0.988 104 G HN 1.783 nan 8.290 nan 0.000 0.551 105 G N -1.492 107.031 108.800 -0.461 0.000 2.564 105 G HA2 0.068 4.028 3.960 0.001 0.000 0.216 105 G HA3 0.068 4.028 3.960 0.001 0.000 0.216 105 G C 1.186 175.659 174.900 -0.711 0.000 1.124 105 G CA 1.750 46.528 45.100 -0.537 0.000 0.764 105 G HN 0.585 nan 8.290 nan 0.000 0.550 106 Y N -1.146 118.951 120.300 -0.339 0.000 2.466 106 Y HA 0.319 4.870 4.550 0.001 0.000 0.272 106 Y C 1.119 176.900 175.900 -0.199 0.000 1.169 106 Y CA -1.915 56.048 58.100 -0.229 0.000 1.285 106 Y CB -0.367 38.086 38.460 -0.011 0.000 1.078 106 Y HN 0.179 nan 8.280 nan 0.000 0.523 107 F N -0.793 119.193 119.950 0.060 0.000 2.993 107 F HA -0.322 4.206 4.527 0.001 0.000 0.323 107 F C 1.770 177.483 175.800 -0.144 0.000 0.708 107 F CA 1.153 59.113 58.000 -0.067 0.000 1.007 107 F CB -1.741 37.207 39.000 -0.086 0.000 1.432 107 F HN 0.167 nan 8.300 nan 0.000 0.336 108 G N 0.133 108.940 108.800 0.012 0.000 2.157 108 G HA2 -0.312 3.648 3.960 0.001 0.000 0.248 108 G HA3 -0.312 3.648 3.960 0.001 0.000 0.248 108 G C 0.736 175.522 174.900 -0.190 0.000 0.979 108 G CA 0.390 45.443 45.100 -0.078 0.000 0.650 108 G HN 1.042 nan 8.290 nan 0.000 0.529 109 I N -3.632 116.777 120.570 -0.268 0.000 4.070 109 I HA 0.543 4.713 4.170 0.001 0.000 0.328 109 I C 0.678 176.483 176.117 -0.520 0.000 1.298 109 I CA -0.485 60.507 61.300 -0.513 0.000 1.173 109 I CB 0.418 37.851 38.000 -0.944 0.000 1.051 109 I HN 0.056 nan 8.210 nan 0.000 0.409 110 Y N 3.324 123.332 120.300 -0.487 0.000 2.331 110 Y HA 0.520 5.070 4.550 0.001 0.000 0.338 110 Y C -0.646 174.964 175.900 -0.483 0.000 0.976 110 Y CA -1.549 56.244 58.100 -0.512 0.000 1.137 110 Y CB 0.885 39.062 38.460 -0.471 0.000 1.172 110 Y HN 0.102 nan 8.280 nan 0.000 0.478 111 N N 8.957 127.051 118.700 -1.009 0.000 2.621 111 N HA 0.348 5.088 4.740 0.001 0.000 0.237 111 N C -2.097 172.845 175.510 -0.947 0.000 0.997 111 N CA -2.511 50.079 53.050 -0.767 0.000 0.918 111 N CB 1.393 39.603 38.487 -0.460 0.000 1.122 111 N HN 0.336 nan 8.380 nan 0.000 0.510 112 P HA -0.233 nan 4.420 nan 0.000 0.216 112 P C 1.667 178.745 177.300 -0.371 0.000 1.153 112 P CA 1.552 64.228 63.100 -0.707 0.000 0.858 112 P CB 0.093 31.546 31.700 -0.411 0.000 0.789 113 L N -0.865 120.191 121.223 -0.279 0.000 2.056 113 L HA 0.218 4.559 4.340 0.001 0.000 0.207 113 L C 2.156 178.938 176.870 -0.147 0.000 1.078 113 L CA 2.555 57.294 54.840 -0.167 0.000 0.749 113 L CB -2.101 nan 42.059 nan 0.000 0.901 113 L HN 0.310 nan 8.230 nan 0.000 0.433 114 S N 0.110 115.704 115.700 -0.177 0.000 2.235 114 S HA 0.618 5.088 4.470 0.001 0.000 0.152 114 S C -2.422 172.089 174.600 -0.149 0.000 1.649 114 S CA -1.243 56.892 58.200 -0.109 0.000 1.277 114 S CB -0.241 nan 63.200 nan 0.000 1.299 114 S HN 0.329 nan 8.310 nan 0.000 0.388 115 P HA 0.295 nan 4.420 nan 0.000 0.265 115 P C -0.785 176.476 177.300 -0.066 0.000 1.193 115 P CA 0.352 63.293 63.100 -0.264 0.000 0.765 115 P CB 0.010 31.614 31.700 -0.159 0.000 0.823 116 Y N 2.491 122.833 120.300 0.070 0.000 2.485 116 Y HA 0.739 5.289 4.550 0.001 0.000 0.345 116 Y C -2.639 173.385 175.900 0.206 0.000 0.998 116 Y CA -3.851 54.314 58.100 0.108 0.000 1.059 116 Y CB -0.151 38.363 38.460 0.091 0.000 1.234 116 Y HN 0.243 nan 8.280 nan 0.000 0.461 117 P HA 0.321 nan 4.420 nan 0.000 0.272 117 P C -1.096 176.463 177.300 0.431 0.000 1.230 117 P CA 0.243 63.480 63.100 0.228 0.000 0.788 117 P CB 0.915 32.699 31.700 0.140 0.000 0.949 118 F N -1.876 118.193 119.950 0.200 0.000 2.725 118 F HA 0.499 5.027 4.527 0.001 0.000 0.311 118 F C -2.238 173.656 175.800 0.158 0.000 1.121 118 F CA -1.273 56.864 58.000 0.227 0.000 0.978 118 F CB 0.379 39.582 39.000 0.338 0.000 1.274 118 F HN 0.058 nan 8.300 nan 0.000 0.440 119 V N 2.415 122.543 119.914 0.356 0.000 2.448 119 V HA 0.963 5.084 4.120 0.001 0.000 0.295 119 V C -0.269 176.076 176.094 0.418 0.000 1.025 119 V CA -0.130 62.322 62.300 0.253 0.000 0.859 119 V CB 1.051 32.972 31.823 0.163 0.000 0.988 119 V HN 1.351 nan 8.190 nan 0.000 0.431 120 A N 4.034 127.109 122.820 0.424 0.000 2.572 120 A HA 0.886 5.207 4.320 0.001 0.000 0.295 120 A C -1.431 176.334 177.584 0.301 0.000 1.072 120 A CA -0.571 51.698 52.037 0.386 0.000 0.691 120 A CB 2.184 21.418 19.000 0.389 0.000 1.291 120 A HN 0.595 nan 8.150 nan 0.000 0.404 121 V N 2.351 122.456 119.914 0.318 0.000 2.357 121 V HA 0.440 4.561 4.120 0.001 0.000 0.284 121 V C -0.026 176.094 176.094 0.043 0.000 1.018 121 V CA -0.260 62.159 62.300 0.199 0.000 0.841 121 V CB 1.172 33.184 31.823 0.315 0.000 0.991 121 V HN 1.016 nan 8.190 nan 0.000 0.437 122 E N 4.358 124.469 120.200 -0.148 0.000 2.212 122 E HA 0.642 4.993 4.350 0.001 0.000 0.270 122 E C -1.570 174.757 176.600 -0.454 0.000 0.956 122 E CA -0.713 55.521 56.400 -0.277 0.000 0.825 122 E CB 1.829 31.362 29.700 -0.277 0.000 1.167 122 E HN 0.408 nan 8.360 nan 0.000 0.400 123 F N 1.579 121.534 119.950 0.008 0.000 2.564 123 F HA 0.234 4.761 4.527 0.001 0.000 0.368 123 F C -0.353 175.523 175.800 0.128 0.000 1.127 123 F CA -0.929 57.191 58.000 0.200 0.000 1.170 123 F CB 1.182 40.254 39.000 0.121 0.000 1.397 123 F HN 0.443 nan 8.300 nan 0.000 0.493 124 D N 1.271 121.779 120.400 0.180 0.000 2.312 124 D HA 0.180 4.820 4.640 0.001 0.000 0.252 124 D C 1.040 177.311 176.300 -0.047 0.000 1.150 124 D CA 0.235 54.299 54.000 0.106 0.000 0.870 124 D CB 1.492 42.262 40.800 -0.051 0.000 1.153 124 D HN 0.560 nan 8.370 nan 0.000 0.457 125 T N 0.474 115.102 114.554 0.123 0.000 2.985 125 T HA 0.181 4.531 4.350 0.001 0.000 0.254 125 T C 0.398 175.150 174.700 0.086 0.000 1.021 125 T CA -0.399 61.743 62.100 0.070 0.000 0.957 125 T CB 0.010 68.986 68.868 0.181 0.000 1.047 125 T HN 0.225 nan 8.240 nan 0.000 0.511 126 F N 2.434 122.365 119.950 -0.031 0.000 2.482 126 F HA 0.611 5.138 4.527 0.001 0.000 0.331 126 F C -0.024 175.685 175.800 -0.153 0.000 1.115 126 F CA -1.756 56.191 58.000 -0.087 0.000 0.955 126 F CB 1.703 40.656 39.000 -0.078 0.000 1.136 126 F HN -0.137 nan 8.300 nan 0.000 0.452 127 R N 5.255 125.156 120.500 -0.998 0.000 2.248 127 R HA 0.272 4.612 4.340 0.001 0.000 0.337 127 R C -0.746 175.059 176.300 -0.826 0.000 1.106 127 R CA -0.167 55.511 56.100 -0.704 0.000 0.959 127 R CB -0.301 29.690 30.300 -0.515 0.000 1.075 127 R HN 0.774 nan 8.270 nan 0.000 0.480 128 N N 0.332 118.661 118.700 -0.619 0.000 2.364 128 N HA 0.026 4.767 4.740 0.001 0.000 0.264 128 N C 1.181 176.246 175.510 -0.743 0.000 1.263 128 N CA 0.129 52.701 53.050 -0.796 0.000 0.959 128 N CB 0.772 38.280 38.487 -1.632 0.000 1.204 128 N HN 0.536 nan 8.380 nan 0.000 0.550 129 T N -2.749 111.413 114.554 -0.653 0.000 2.849 129 T HA -0.169 4.182 4.350 0.001 0.000 0.270 129 T C 1.229 175.837 174.700 -0.153 0.000 1.066 129 T CA 1.232 63.155 62.100 -0.295 0.000 1.130 129 T CB -0.476 68.324 68.868 -0.112 0.000 0.864 129 T HN 0.793 nan 8.240 nan 0.000 0.481 130 W N 1.195 122.496 121.300 0.001 0.000 3.290 130 W HA 0.525 5.185 4.660 0.001 0.000 0.287 130 W C -0.560 175.969 176.519 0.016 0.000 1.288 130 W CA -1.390 55.960 57.345 0.009 0.000 1.725 130 W CB -0.201 29.270 29.460 0.019 0.000 1.103 130 W HN -0.076 nan 8.180 nan 0.000 0.670 131 D N 2.521 122.866 120.400 -0.091 0.000 2.217 131 D HA 0.265 4.905 4.640 0.001 0.000 0.248 131 D C -1.888 174.427 176.300 0.025 0.000 1.008 131 D CA -1.380 52.658 54.000 0.065 0.000 0.914 131 D CB 2.072 42.917 40.800 0.075 0.000 1.182 131 D HN -0.154 nan 8.370 nan 0.000 0.451 132 P HA 0.174 nan 4.420 nan 0.000 0.306 132 P C -0.616 176.734 177.300 0.084 0.000 1.309 132 P CA -0.502 62.603 63.100 0.008 0.000 0.759 132 P CB 0.841 32.505 31.700 -0.060 0.000 1.314 133 Q N -0.460 119.373 119.800 0.056 0.000 2.386 133 Q HA 0.229 4.569 4.340 0.001 0.000 0.282 133 Q C 0.146 176.212 176.000 0.109 0.000 1.050 133 Q CA 0.691 56.515 55.803 0.035 0.000 0.918 133 Q CB -0.442 28.299 28.738 0.007 0.000 1.266 133 Q HN 0.320 nan 8.270 nan 0.000 0.423 134 I N -1.600 118.940 120.570 -0.050 0.000 2.910 134 I HA 0.700 4.870 4.170 0.001 0.000 0.310 134 I C -2.477 173.503 176.117 -0.228 0.000 1.043 134 I CA -2.849 58.336 61.300 -0.193 0.000 1.053 134 I CB 0.619 38.448 38.000 -0.285 0.000 1.242 134 I HN 0.381 nan 8.210 nan 0.000 0.452 135 P HA 0.380 nan 4.420 nan 0.000 0.274 135 P C -1.321 175.631 177.300 -0.581 0.000 1.246 135 P CA -0.045 62.679 63.100 -0.626 0.000 0.795 135 P CB 0.326 31.411 31.700 -1.026 0.000 1.006 136 H N -1.468 117.457 119.070 -0.241 0.000 3.064 136 H HA 0.491 5.047 4.556 0.001 0.000 0.352 136 H C -1.271 174.226 175.328 0.282 0.000 1.260 136 H CA -0.950 55.123 56.048 0.043 0.000 1.160 136 H CB 0.575 30.358 29.762 0.035 0.000 1.879 136 H HN 0.143 nan 8.280 nan 0.000 0.544 137 I N 1.623 122.496 120.570 0.506 0.000 2.440 137 I HA 0.513 4.683 4.170 0.001 0.000 0.294 137 I C 0.576 176.778 176.117 0.141 0.000 0.995 137 I CA -0.307 61.098 61.300 0.174 0.000 1.306 137 I CB 1.700 39.723 38.000 0.039 0.000 1.407 137 I HN 0.758 nan 8.210 nan 0.000 0.501 138 G N 5.989 114.818 108.800 0.047 0.000 2.659 138 G HA2 0.689 4.649 3.960 0.001 0.000 0.296 138 G HA3 0.689 4.649 3.960 0.001 0.000 0.296 138 G C -1.133 173.793 174.900 0.043 0.000 1.369 138 G CA -0.533 44.604 45.100 0.062 0.000 0.937 138 G HN 0.450 nan 8.290 nan 0.000 0.485 139 I N 2.006 122.614 120.570 0.064 0.000 2.330 139 I HA 0.256 4.427 4.170 0.001 0.000 0.289 139 I C -0.960 175.214 176.117 0.095 0.000 1.001 139 I CA -0.718 60.637 61.300 0.091 0.000 1.193 139 I CB 1.652 39.707 38.000 0.092 0.000 1.345 139 I HN 0.270 nan 8.210 nan 0.000 0.461 140 D N 6.571 127.053 120.400 0.136 0.000 2.192 140 D HA 0.443 5.083 4.640 0.001 0.000 0.246 140 D C -0.554 175.773 176.300 0.044 0.000 1.042 140 D CA -0.255 53.821 54.000 0.128 0.000 0.847 140 D CB 2.958 43.927 40.800 0.281 0.000 1.186 140 D HN 0.044 nan 8.370 nan 0.000 0.461 141 V N 3.438 123.285 119.914 -0.111 0.000 2.419 141 V HA 0.200 4.320 4.120 0.001 0.000 0.287 141 V C 0.354 176.175 176.094 -0.454 0.000 1.017 141 V CA -0.829 61.328 62.300 -0.238 0.000 0.844 141 V CB 1.007 32.761 31.823 -0.116 0.000 1.011 141 V HN 0.546 nan 8.190 nan 0.000 0.429 142 N N 1.622 119.749 118.700 -0.954 0.000 2.857 142 N HA -0.188 4.553 4.740 0.001 0.000 0.242 142 N C 0.178 175.298 175.510 -0.650 0.000 0.983 142 N CA 1.814 54.302 53.050 -0.937 0.000 0.934 142 N CB -0.552 37.704 38.487 -0.385 0.000 1.115 142 N HN 0.894 nan 8.380 nan 0.000 0.593 143 S N -1.560 113.838 115.700 -0.505 0.000 2.547 143 S HA 0.508 4.978 4.470 0.001 0.000 0.270 143 S C 0.504 175.066 174.600 -0.063 0.000 1.150 143 S CA -0.347 57.686 58.200 -0.278 0.000 0.850 143 S CB 1.648 64.667 63.200 -0.302 0.000 1.118 143 S HN -0.128 nan 8.310 nan 0.000 0.461 144 V N 2.988 122.783 119.914 -0.197 0.000 3.573 144 V HA 0.271 4.391 4.120 0.001 0.000 0.270 144 V C 0.496 176.511 176.094 -0.131 0.000 1.221 144 V CA 0.564 62.843 62.300 -0.035 0.000 1.163 144 V CB -0.831 30.950 31.823 -0.071 0.000 0.847 144 V HN 0.673 nan 8.190 nan 0.000 0.468 145 I N 1.484 121.905 120.570 -0.249 0.000 2.256 145 I HA 0.163 4.333 4.170 0.001 0.000 0.294 145 I C 0.523 176.630 176.117 -0.017 0.000 1.127 145 I CA -0.004 61.222 61.300 -0.123 0.000 1.247 145 I CB 0.294 38.201 38.000 -0.156 0.000 1.460 145 I HN 0.142 nan 8.210 nan 0.000 0.511 146 S N 3.244 118.979 115.700 0.059 0.000 2.561 146 S HA -0.059 4.411 4.470 0.001 0.000 0.294 146 S C 1.629 176.238 174.600 0.015 0.000 1.294 146 S CA 0.067 58.295 58.200 0.047 0.000 1.055 146 S CB 0.796 64.025 63.200 0.048 0.000 0.819 146 S HN 0.797 nan 8.310 nan 0.000 0.503 147 T N -0.332 114.231 114.554 0.014 0.000 2.896 147 T HA 0.128 4.478 4.350 0.001 0.000 0.263 147 T C 0.367 175.074 174.700 0.012 0.000 1.050 147 T CA 0.640 62.745 62.100 0.008 0.000 1.140 147 T CB -0.045 68.829 68.868 0.011 0.000 0.877 147 T HN 0.353 nan 8.240 nan 0.000 0.457 148 K N 0.137 120.549 120.400 0.020 0.000 2.464 148 K HA 0.732 5.052 4.320 0.001 0.000 0.253 148 K C -1.226 175.380 176.600 0.010 0.000 0.933 148 K CA -0.385 55.914 56.287 0.020 0.000 0.801 148 K CB 2.617 35.139 32.500 0.036 0.000 1.271 148 K HN 0.063 nan 8.250 nan 0.000 0.430 149 T N 0.788 115.341 114.554 -0.003 0.000 2.909 149 T HA 0.658 5.009 4.350 0.001 0.000 0.299 149 T C -1.863 172.857 174.700 0.033 0.000 1.073 149 T CA -0.609 61.473 62.100 -0.030 0.000 0.999 149 T CB 1.509 70.278 68.868 -0.164 0.000 1.098 149 T HN 0.262 nan 8.240 nan 0.000 0.477 150 V N 5.649 125.620 119.914 0.095 0.000 2.711 150 V HA 0.700 4.820 4.120 0.001 0.000 0.304 150 V C -2.624 173.604 176.094 0.223 0.000 1.097 150 V CA -2.261 60.133 62.300 0.156 0.000 0.906 150 V CB 2.612 34.547 31.823 0.187 0.000 1.015 150 V HN 0.697 nan 8.190 nan 0.000 0.427 151 P HA 0.433 nan 4.420 nan 0.000 0.277 151 P C -1.370 176.017 177.300 0.145 0.000 1.240 151 P CA -0.021 63.168 63.100 0.148 0.000 0.798 151 P CB 1.132 32.895 31.700 0.105 0.000 0.979 152 F N -1.829 118.055 119.950 -0.110 0.000 2.645 152 F HA 0.608 5.135 4.527 0.001 0.000 0.310 152 F C -1.291 174.416 175.800 -0.154 0.000 1.102 152 F CA -0.959 56.743 58.000 -0.498 0.000 0.952 152 F CB 0.823 39.255 39.000 -0.948 0.000 1.326 152 F HN 0.041 nan 8.300 nan 0.000 0.456 153 T N 4.018 118.701 114.554 0.215 0.000 2.756 153 T HA 0.477 4.828 4.350 0.001 0.000 0.290 153 T C -0.586 174.278 174.700 0.273 0.000 0.985 153 T CA -0.347 61.861 62.100 0.181 0.000 0.955 153 T CB 0.971 69.959 68.868 0.201 0.000 0.930 153 T HN 0.762 nan 8.240 nan 0.000 0.451 154 L N 3.250 124.559 121.223 0.144 0.000 2.426 154 L HA 0.326 4.667 4.340 0.001 0.000 0.271 154 L C 0.180 176.835 176.870 -0.359 0.000 1.169 154 L CA -0.042 54.819 54.840 0.037 0.000 0.836 154 L CB 0.580 42.760 42.059 0.202 0.000 1.112 154 L HN 0.511 nan 8.230 nan 0.000 0.465 155 D N 3.343 123.244 120.400 -0.832 0.000 2.500 155 D HA 0.083 4.724 4.640 0.001 0.000 0.219 155 D C -0.251 175.919 176.300 -0.216 0.000 1.137 155 D CA -0.267 53.408 54.000 -0.543 0.000 0.946 155 D CB -0.156 40.221 40.800 -0.704 0.000 1.022 155 D HN 0.443 nan 8.370 nan 0.000 0.518 156 N N 2.889 121.520 118.700 -0.115 0.000 2.332 156 N HA 0.007 4.747 4.740 0.001 0.000 0.274 156 N C 1.393 176.885 175.510 -0.030 0.000 1.351 156 N CA 1.586 54.609 53.050 -0.045 0.000 0.875 156 N CB 0.242 38.704 38.487 -0.042 0.000 1.140 156 N HN 0.734 nan 8.380 nan 0.000 0.489 157 G N 1.763 110.564 108.800 0.002 0.000 2.212 157 G HA2 -0.239 3.721 3.960 0.001 0.000 0.266 157 G HA3 -0.239 3.721 3.960 0.001 0.000 0.266 157 G C 0.631 175.545 174.900 0.023 0.000 0.978 157 G CA 0.570 45.675 45.100 0.008 0.000 0.632 157 G HN 0.901 nan 8.290 nan 0.000 0.537 158 G N -0.738 108.071 108.800 0.016 0.000 2.588 158 G HA2 0.565 4.526 3.960 0.001 0.000 0.278 158 G HA3 0.565 4.526 3.960 0.001 0.000 0.278 158 G C 0.146 175.094 174.900 0.081 0.000 1.307 158 G CA -0.475 44.645 45.100 0.032 0.000 1.016 158 G HN 0.606 nan 8.290 nan 0.000 0.503 159 I N 0.388 121.007 120.570 0.082 0.000 2.437 159 I HA 0.507 4.678 4.170 0.001 0.000 0.298 159 I C 0.390 176.513 176.117 0.010 0.000 0.984 159 I CA -0.603 60.716 61.300 0.031 0.000 1.214 159 I CB 1.877 39.880 38.000 0.006 0.000 1.365 159 I HN 0.490 nan 8.210 nan 0.000 0.469 160 A N 5.701 128.337 122.820 -0.307 0.000 2.343 160 A HA 0.630 4.950 4.320 0.001 0.000 0.316 160 A C -0.970 176.191 177.584 -0.705 0.000 1.104 160 A CA -0.752 50.848 52.037 -0.728 0.000 0.768 160 A CB 0.805 18.903 19.000 -1.504 0.000 1.213 160 A HN 0.672 nan 8.150 nan 0.000 0.456 161 N N 0.975 119.340 118.700 -0.557 0.000 2.419 161 N HA 0.556 5.297 4.740 0.001 0.000 0.277 161 N C -0.967 174.257 175.510 -0.478 0.000 1.006 161 N CA -0.189 52.618 53.050 -0.405 0.000 0.923 161 N CB 1.883 40.221 38.487 -0.248 0.000 1.140 161 N HN 0.322 nan 8.380 nan 0.000 0.488 162 V N 1.727 121.320 119.914 -0.534 0.000 2.604 162 V HA 0.521 4.641 4.120 0.001 0.000 0.305 162 V C -0.251 175.555 176.094 -0.480 0.000 1.043 162 V CA -0.805 61.148 62.300 -0.578 0.000 0.888 162 V CB 2.267 33.500 31.823 -0.983 0.000 0.995 162 V HN 0.286 nan 8.190 nan 0.000 0.429 163 V N 5.703 125.452 119.914 -0.277 0.000 2.443 163 V HA 0.543 4.663 4.120 0.001 0.000 0.293 163 V C -0.498 175.517 176.094 -0.133 0.000 1.021 163 V CA -0.309 61.878 62.300 -0.189 0.000 0.848 163 V CB 1.734 33.474 31.823 -0.139 0.000 0.998 163 V HN 0.693 nan 8.190 nan 0.000 0.424 164 I N 4.685 125.195 120.570 -0.100 0.000 2.406 164 I HA 0.566 4.736 4.170 0.001 0.000 0.290 164 I C -0.304 175.753 176.117 -0.100 0.000 0.999 164 I CA -0.535 60.745 61.300 -0.034 0.000 1.124 164 I CB 1.909 39.960 38.000 0.084 0.000 1.289 164 I HN 0.524 nan 8.210 nan 0.000 0.441 165 K N 5.666 125.893 120.400 -0.288 0.000 2.427 165 K HA 0.460 4.780 4.320 0.001 0.000 0.252 165 K C -1.982 174.352 176.600 -0.443 0.000 0.931 165 K CA -0.677 55.340 56.287 -0.450 0.000 0.793 165 K CB 2.264 34.359 32.500 -0.676 0.000 1.211 165 K HN 0.469 nan 8.250 nan 0.000 0.426 166 Y N 2.997 122.880 120.300 -0.694 0.000 2.338 166 Y HA 0.330 4.881 4.550 0.001 0.000 0.333 166 Y C -1.403 174.300 175.900 -0.328 0.000 0.968 166 Y CA -0.850 56.901 58.100 -0.583 0.000 1.123 166 Y CB 1.464 39.258 38.460 -1.110 0.000 1.165 166 Y HN 0.570 nan 8.280 nan 0.000 0.452 167 D N 5.713 125.697 120.400 -0.694 0.000 2.392 167 D HA 0.310 4.950 4.640 0.001 0.000 0.228 167 D C 0.576 176.481 176.300 -0.659 0.000 1.074 167 D CA 0.020 53.738 54.000 -0.469 0.000 0.838 167 D CB 2.070 42.728 40.800 -0.236 0.000 1.067 167 D HN 0.806 nan 8.370 nan 0.000 0.511 168 A N 2.608 125.193 122.820 -0.392 0.000 1.940 168 A HA -0.223 4.097 4.320 0.001 0.000 0.219 168 A C 2.198 179.693 177.584 -0.148 0.000 1.176 168 A CA 2.035 53.957 52.037 -0.193 0.000 0.631 168 A CB -0.356 18.673 19.000 0.049 0.000 0.814 168 A HN 0.561 nan 8.150 nan 0.000 0.446 169 S N -0.277 115.346 115.700 -0.128 0.000 2.382 169 S HA -0.169 4.301 4.470 0.001 0.000 0.228 169 S C 1.805 176.341 174.600 -0.106 0.000 1.027 169 S CA 2.099 60.246 58.200 -0.089 0.000 0.991 169 S CB -1.124 62.034 63.200 -0.070 0.000 0.823 169 S HN 0.822 nan 8.310 nan 0.000 0.469 170 T N -2.100 112.361 114.554 -0.155 0.000 3.022 170 T HA 0.367 4.717 4.350 0.001 0.000 0.250 170 T C 0.593 175.201 174.700 -0.154 0.000 1.060 170 T CA 0.157 62.175 62.100 -0.138 0.000 1.013 170 T CB -0.464 68.320 68.868 -0.139 0.000 0.982 170 T HN 0.478 nan 8.240 nan 0.000 0.508 171 K N 0.502 120.750 120.400 -0.252 0.000 3.281 171 K HA -0.118 4.202 4.320 0.001 0.000 0.295 171 K C -0.563 175.933 176.600 -0.173 0.000 1.233 171 K CA 0.480 56.635 56.287 -0.219 0.000 0.866 171 K CB -2.042 30.444 32.500 -0.023 0.000 1.265 171 K HN 0.554 nan 8.250 nan 0.000 0.482 172 I N 1.625 122.043 120.570 -0.252 0.000 2.342 172 I HA 0.166 4.337 4.170 0.001 0.000 0.291 172 I C 0.082 176.215 176.117 0.027 0.000 1.010 172 I CA -0.896 60.349 61.300 -0.091 0.000 1.308 172 I CB 0.806 38.727 38.000 -0.131 0.000 1.400 172 I HN -0.022 nan 8.210 nan 0.000 0.488 173 L N 8.495 129.836 121.223 0.198 0.000 2.276 173 L HA 0.422 4.763 4.340 0.001 0.000 0.286 173 L C -0.640 176.395 176.870 0.275 0.000 1.024 173 L CA 0.049 55.063 54.840 0.290 0.000 0.826 173 L CB 0.300 42.548 42.059 0.314 0.000 1.211 173 L HN 0.606 nan 8.230 nan 0.000 0.422 174 H N 3.278 122.365 119.070 0.028 0.000 2.529 174 H HA 0.751 5.307 4.556 0.001 0.000 0.348 174 H C -0.773 174.580 175.328 0.041 0.000 1.079 174 H CA -1.305 54.759 56.048 0.027 0.000 1.198 174 H CB 1.686 31.445 29.762 -0.005 0.000 1.521 174 H HN 0.460 nan 8.280 nan 0.000 0.514 175 V N 1.951 121.946 119.914 0.136 0.000 2.628 175 V HA 0.728 4.848 4.120 0.001 0.000 0.306 175 V C -1.095 175.052 176.094 0.088 0.000 1.045 175 V CA -0.713 61.639 62.300 0.087 0.000 0.905 175 V CB 1.678 33.580 31.823 0.132 0.000 0.997 175 V HN 0.664 nan 8.190 nan 0.000 0.436 176 V N 5.991 125.929 119.914 0.039 0.000 2.588 176 V HA 0.603 4.723 4.120 0.001 0.000 0.304 176 V C -0.671 175.412 176.094 -0.017 0.000 1.042 176 V CA -0.515 61.799 62.300 0.023 0.000 0.877 176 V CB 1.501 33.312 31.823 -0.020 0.000 0.996 176 V HN 0.959 nan 8.190 nan 0.000 0.425 177 L N 6.340 127.564 121.223 0.002 0.000 2.349 177 L HA 0.837 5.177 4.340 0.001 0.000 0.278 177 L C -0.856 175.896 176.870 -0.196 0.000 0.996 177 L CA -0.103 54.656 54.840 -0.136 0.000 0.825 177 L CB 1.793 43.802 42.059 -0.083 0.000 1.243 177 L HN 0.449 nan 8.230 nan 0.000 0.412 178 V N 5.517 125.201 119.914 -0.382 0.000 2.638 178 V HA 0.456 4.576 4.120 0.001 0.000 0.306 178 V C -0.952 174.880 176.094 -0.437 0.000 1.052 178 V CA -0.347 61.774 62.300 -0.298 0.000 0.885 178 V CB 1.772 33.490 31.823 -0.175 0.000 0.999 178 V HN 0.511 nan 8.190 nan 0.000 0.424 179 F N 6.579 126.513 119.950 -0.027 0.000 2.300 179 F HA 0.403 4.931 4.527 0.001 0.000 0.364 179 F C -1.012 174.770 175.800 -0.030 0.000 1.090 179 F CA -2.484 55.495 58.000 -0.035 0.000 1.200 179 F CB 1.307 40.335 39.000 0.046 0.000 1.493 179 F HN 0.373 nan 8.300 nan 0.000 0.518 180 P HA -0.220 nan 4.420 nan 0.000 0.217 180 P C 1.405 178.742 177.300 0.060 0.000 1.148 180 P CA 1.456 64.582 63.100 0.044 0.000 0.834 180 P CB 0.386 32.090 31.700 0.006 0.000 0.783 181 S N -0.302 115.448 115.700 0.083 0.000 2.387 181 S HA 0.011 4.482 4.470 0.001 0.000 0.226 181 S C 1.959 176.593 174.600 0.056 0.000 1.026 181 S CA 0.888 59.121 58.200 0.055 0.000 0.972 181 S CB -0.649 62.577 63.200 0.043 0.000 0.814 181 S HN 0.178 nan 8.310 nan 0.000 0.477 182 L N 0.258 121.535 121.223 0.090 0.000 2.446 182 L HA 0.231 4.572 4.340 0.001 0.000 0.219 182 L C 1.844 178.758 176.870 0.074 0.000 1.116 182 L CA 0.508 55.396 54.840 0.080 0.000 0.844 182 L CB -0.632 41.487 42.059 0.101 0.000 0.970 182 L HN 0.495 nan 8.230 nan 0.000 0.457 183 G N 0.954 109.800 108.800 0.076 0.000 2.168 183 G HA2 -0.305 3.655 3.960 0.001 0.000 0.263 183 G HA3 -0.305 3.655 3.960 0.001 0.000 0.263 183 G C 0.467 175.377 174.900 0.016 0.000 0.977 183 G CA 0.560 45.682 45.100 0.036 0.000 0.659 183 G HN 0.431 nan 8.290 nan 0.000 0.533 184 T N -0.863 113.726 114.554 0.058 0.000 2.897 184 T HA 0.689 5.039 4.350 0.001 0.000 0.294 184 T C 0.194 174.797 174.700 -0.161 0.000 1.004 184 T CA -0.476 61.593 62.100 -0.053 0.000 1.106 184 T CB 2.122 71.016 68.868 0.042 0.000 0.949 184 T HN 0.554 nan 8.240 nan 0.000 0.520 185 I N 2.467 122.814 120.570 -0.373 0.000 2.466 185 I HA 0.393 4.563 4.170 0.001 0.000 0.289 185 I C -1.245 174.598 176.117 -0.456 0.000 1.026 185 I CA -1.141 59.981 61.300 -0.296 0.000 1.078 185 I CB 1.604 39.513 38.000 -0.153 0.000 1.249 185 I HN 0.657 nan 8.210 nan 0.000 0.429 186 Y N 3.216 123.530 120.300 0.024 0.000 2.409 186 Y HA 0.586 5.137 4.550 0.001 0.000 0.343 186 Y C 0.303 176.233 175.900 0.050 0.000 0.973 186 Y CA -0.783 57.359 58.100 0.070 0.000 1.064 186 Y CB 2.327 40.857 38.460 0.116 0.000 1.207 186 Y HN 0.403 nan 8.280 nan 0.000 0.452 187 T N 4.628 119.306 114.554 0.208 0.000 2.893 187 T HA 0.780 5.130 4.350 0.001 0.000 0.293 187 T C -1.555 173.231 174.700 0.144 0.000 1.027 187 T CA -0.541 61.644 62.100 0.143 0.000 0.988 187 T CB 0.883 69.805 68.868 0.089 0.000 1.043 187 T HN 0.688 nan 8.240 nan 0.000 0.461 188 I N 2.776 123.424 120.570 0.129 0.000 2.841 188 I HA 0.769 4.940 4.170 0.001 0.000 0.298 188 I C -1.572 174.613 176.117 0.114 0.000 1.304 188 I CA -0.634 60.734 61.300 0.113 0.000 1.019 188 I CB 1.846 39.913 38.000 0.111 0.000 1.282 188 I HN 0.936 nan 8.210 nan 0.000 0.432 189 A N 4.438 127.312 122.820 0.090 0.000 2.594 189 A HA 0.855 5.175 4.320 0.001 0.000 0.291 189 A C -1.887 175.738 177.584 0.067 0.000 1.105 189 A CA -0.359 51.733 52.037 0.092 0.000 0.694 189 A CB 2.038 21.067 19.000 0.048 0.000 1.291 189 A HN 0.674 nan 8.150 nan 0.000 0.410 190 D N -0.627 119.818 120.400 0.076 0.000 2.694 190 D HA 0.416 5.056 4.640 0.001 0.000 0.260 190 D C -1.466 174.876 176.300 0.071 0.000 1.250 190 D CA -0.299 53.737 54.000 0.061 0.000 0.763 190 D CB 1.215 42.055 40.800 0.066 0.000 1.311 190 D HN 0.469 nan 8.370 nan 0.000 0.420 191 I N 1.258 121.859 120.570 0.052 0.000 2.342 191 I HA 0.457 4.628 4.170 0.001 0.000 0.291 191 I C -0.355 175.815 176.117 0.087 0.000 1.010 191 I CA -0.660 60.675 61.300 0.058 0.000 1.308 191 I CB 1.409 39.422 38.000 0.022 0.000 1.400 191 I HN 0.029 nan 8.210 nan 0.000 0.488 192 V N 5.002 125.008 119.914 0.155 0.000 2.668 192 V HA 0.237 4.357 4.120 0.001 0.000 0.304 192 V C -0.763 175.444 176.094 0.188 0.000 1.071 192 V CA -0.640 61.748 62.300 0.148 0.000 0.894 192 V CB 2.233 34.150 31.823 0.158 0.000 1.008 192 V HN 0.610 nan 8.190 nan 0.000 0.425 193 D N 3.956 124.405 120.400 0.082 0.000 2.485 193 D HA 0.372 5.013 4.640 0.001 0.000 0.221 193 D C 1.097 177.385 176.300 -0.020 0.000 1.112 193 D CA -0.162 53.871 54.000 0.055 0.000 0.911 193 D CB 1.213 42.007 40.800 -0.011 0.000 1.019 193 D HN 0.448 nan 8.370 nan 0.000 0.516 194 L N 2.867 124.078 121.223 -0.019 0.000 2.021 194 L HA -0.217 4.124 4.340 0.001 0.000 0.215 194 L C 2.467 179.226 176.870 -0.185 0.000 1.074 194 L CA 1.228 56.017 54.840 -0.086 0.000 0.760 194 L CB -0.294 41.705 42.059 -0.099 0.000 0.889 194 L HN 0.367 nan 8.230 nan 0.000 0.433 195 K N -0.334 119.828 120.400 -0.396 0.000 2.160 195 K HA -0.279 4.041 4.320 0.001 0.000 0.206 195 K C 2.186 178.414 176.600 -0.620 0.000 1.047 195 K CA 1.605 57.300 56.287 -0.985 0.000 0.930 195 K CB 0.059 32.036 32.500 -0.872 0.000 0.720 195 K HN 0.142 nan 8.250 nan 0.000 0.450 196 Q N -0.360 119.259 119.800 -0.301 0.000 2.269 196 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 196 Q C 1.710 177.662 176.000 -0.079 0.000 0.946 196 Q CA 1.082 56.786 55.803 -0.165 0.000 0.877 196 Q CB 0.593 29.266 28.738 -0.109 0.000 0.963 196 Q HN 0.362 nan 8.270 nan 0.000 0.472 197 V N -3.734 116.146 119.914 -0.056 0.000 3.379 197 V HA 0.353 4.473 4.120 0.001 0.000 0.249 197 V C 0.703 176.833 176.094 0.060 0.000 1.184 197 V CA 0.074 62.370 62.300 -0.007 0.000 1.106 197 V CB 0.093 31.900 31.823 -0.026 0.000 0.826 197 V HN 0.002 nan 8.190 nan 0.000 0.465 198 L N 1.654 122.941 121.223 0.107 0.000 2.319 198 L HA 0.621 4.962 4.340 0.001 0.000 0.267 198 L C -2.473 174.646 176.870 0.414 0.000 1.011 198 L CA -2.097 52.870 54.840 0.212 0.000 0.818 198 L CB 2.462 44.639 42.059 0.196 0.000 1.316 198 L HN -0.008 nan 8.230 nan 0.000 0.432 199 P HA 0.144 nan 4.420 nan 0.000 0.276 199 P C -0.237 177.150 177.300 0.145 0.000 1.261 199 P CA -0.387 62.872 63.100 0.265 0.000 0.800 199 P CB 0.870 32.631 31.700 0.102 0.000 1.066 200 E N -0.432 119.560 120.200 -0.347 0.000 2.118 200 E HA -0.073 4.277 4.350 0.001 0.000 0.195 200 E C 0.339 176.792 176.600 -0.245 0.000 0.992 200 E CA 1.187 57.152 56.400 -0.725 0.000 0.804 200 E CB -0.132 29.078 29.700 -0.817 0.000 0.741 200 E HN 0.313 nan 8.360 nan 0.000 0.458 201 S N 0.202 115.823 115.700 -0.132 0.000 2.472 201 S HA 0.426 4.897 4.470 0.001 0.000 0.303 201 S C -0.371 174.214 174.600 -0.024 0.000 1.099 201 S CA -0.806 57.359 58.200 -0.060 0.000 1.077 201 S CB 1.745 64.905 63.200 -0.067 0.000 1.031 201 S HN 0.153 nan 8.310 nan 0.000 0.487 202 V N 1.584 121.488 119.914 -0.017 0.000 3.182 202 V HA 0.674 4.794 4.120 0.001 0.000 0.308 202 V C -0.906 175.137 176.094 -0.085 0.000 1.240 202 V CA -1.242 61.034 62.300 -0.040 0.000 1.063 202 V CB 1.748 33.560 31.823 -0.017 0.000 1.076 202 V HN 0.782 nan 8.190 nan 0.000 0.446 203 N N -0.482 118.127 118.700 -0.151 0.000 2.370 203 N HA 0.796 5.536 4.740 0.001 0.000 0.303 203 N C -1.050 174.229 175.510 -0.386 0.000 1.103 203 N CA -0.737 52.191 53.050 -0.204 0.000 0.848 203 N CB 2.392 40.762 38.487 -0.196 0.000 1.235 203 N HN 0.883 nan 8.380 nan 0.000 0.496 204 V N -1.344 118.354 119.914 -0.359 0.000 2.769 204 V HA 1.047 5.167 4.120 0.001 0.000 0.312 204 V C 0.365 176.159 176.094 -0.501 0.000 1.061 204 V CA -0.466 61.508 62.300 -0.544 0.000 0.931 204 V CB 1.050 32.666 31.823 -0.344 0.000 1.010 204 V HN 0.848 nan 8.190 nan 0.000 0.433 205 G N 1.707 109.896 108.800 -1.017 0.000 2.325 205 G HA2 0.577 4.537 3.960 0.001 0.000 0.295 205 G HA3 0.577 4.537 3.960 0.001 0.000 0.295 205 G C -1.961 172.363 174.900 -0.961 0.000 1.274 205 G CA -0.688 43.918 45.100 -0.823 0.000 0.857 205 G HN 0.715 nan 8.290 nan 0.000 0.499 206 F N -0.146 119.669 119.950 -0.224 0.000 2.598 206 F HA 0.885 5.412 4.527 0.001 0.000 0.327 206 F C 0.564 176.349 175.800 -0.026 0.000 1.057 206 F CA -0.830 57.088 58.000 -0.138 0.000 0.957 206 F CB 2.576 41.369 39.000 -0.345 0.000 1.278 206 F HN 0.563 nan 8.300 nan 0.000 0.484 207 S N 0.403 116.144 115.700 0.067 0.000 2.535 207 S HA 0.874 5.344 4.470 0.001 0.000 0.272 207 S C -1.502 173.031 174.600 -0.112 0.000 1.149 207 S CA -0.271 57.875 58.200 -0.090 0.000 0.888 207 S CB 1.269 64.276 63.200 -0.322 0.000 1.110 207 S HN 1.111 nan 8.310 nan 0.000 0.463 208 A N 2.065 124.804 122.820 -0.135 0.000 2.569 208 A HA 1.053 5.374 4.320 0.001 0.000 0.290 208 A C -0.920 176.554 177.584 -0.183 0.000 1.136 208 A CA -0.246 51.632 52.037 -0.266 0.000 0.710 208 A CB 1.354 20.053 19.000 -0.503 0.000 1.303 208 A HN 1.883 nan 8.150 nan 0.000 0.413 209 A N -0.184 122.501 122.820 -0.226 0.000 2.589 209 A HA 0.839 5.160 4.320 0.001 0.000 0.296 209 A C -0.245 177.374 177.584 0.057 0.000 1.062 209 A CA 0.208 52.210 52.037 -0.057 0.000 0.686 209 A CB 0.850 19.825 19.000 -0.042 0.000 1.282 209 A HN 2.075 nan 8.150 nan 0.000 0.404 210 T N -0.799 113.810 114.554 0.092 0.000 2.937 210 T HA 0.725 5.076 4.350 0.001 0.000 0.283 210 T C 0.833 175.553 174.700 0.033 0.000 1.012 210 T CA -0.094 62.098 62.100 0.154 0.000 0.997 210 T CB 0.999 69.986 68.868 0.198 0.000 1.136 210 T HN 1.976 nan 8.240 nan 0.000 0.551 211 G N 0.413 109.251 108.800 0.063 0.000 2.187 211 G HA2 0.211 4.172 3.960 0.001 0.000 0.239 211 G HA3 0.211 4.172 3.960 0.001 0.000 0.239 211 G C -0.325 174.509 174.900 -0.110 0.000 1.200 211 G CA -0.082 45.007 45.100 -0.019 0.000 0.888 211 G HN 0.898 nan 8.290 nan 0.000 0.482 212 D N 2.264 122.532 120.400 -0.221 0.000 2.255 212 D HA 0.321 4.961 4.640 0.001 0.000 0.249 212 D C -0.979 175.097 176.300 -0.373 0.000 1.078 212 D CA -1.792 52.025 54.000 -0.305 0.000 0.896 212 D CB 1.473 42.123 40.800 -0.250 0.000 1.194 212 D HN 0.056 nan 8.370 nan 0.000 0.429 213 P HA -0.219 nan 4.420 nan 0.000 0.217 213 P C 1.157 178.336 177.300 -0.203 0.000 1.151 213 P CA 1.503 64.145 63.100 -0.763 0.000 0.849 213 P CB -0.007 31.299 31.700 -0.657 0.000 0.787 214 S N -1.195 114.410 115.700 -0.159 0.000 2.420 214 S HA -0.136 4.334 4.470 0.001 0.000 0.237 214 S C 2.197 176.793 174.600 -0.007 0.000 1.023 214 S CA 1.448 59.610 58.200 -0.063 0.000 0.991 214 S CB -1.884 61.272 63.200 -0.073 0.000 0.792 214 S HN 0.272 nan 8.310 nan 0.000 0.488 215 G N 1.047 109.846 108.800 -0.001 0.000 2.650 215 G HA2 0.091 4.052 3.960 0.001 0.000 0.214 215 G HA3 0.091 4.052 3.960 0.001 0.000 0.214 215 G C 0.569 175.558 174.900 0.149 0.000 1.136 215 G CA 0.105 45.240 45.100 0.059 0.000 0.789 215 G HN 0.561 nan 8.290 nan 0.000 0.536 216 K N -1.259 119.276 120.400 0.224 0.000 3.130 216 K HA -0.158 4.163 4.320 0.001 0.000 0.282 216 K C -0.394 176.316 176.600 0.182 0.000 1.145 216 K CA 0.901 57.339 56.287 0.251 0.000 0.831 216 K CB -0.825 31.750 32.500 0.125 0.000 1.226 216 K HN 0.333 nan 8.250 nan 0.000 0.478 217 Q N 0.353 120.298 119.800 0.241 0.000 2.413 217 Q HA 0.230 4.570 4.340 0.001 0.000 0.258 217 Q C 0.472 176.461 176.000 -0.020 0.000 1.037 217 Q CA -0.172 55.659 55.803 0.046 0.000 0.764 217 Q CB 1.383 30.150 28.738 0.049 0.000 1.217 217 Q HN 0.171 nan 8.270 nan 0.000 0.490 218 R N 0.965 121.202 120.500 -0.438 0.000 2.235 218 R HA -0.036 4.305 4.340 0.001 0.000 0.213 218 R C 0.719 176.822 176.300 -0.329 0.000 1.059 218 R CA 0.688 56.326 56.100 -0.770 0.000 0.997 218 R CB 0.357 30.041 30.300 -1.028 0.000 0.884 218 R HN 0.372 nan 8.270 nan 0.000 0.462 219 N N 0.733 119.290 118.700 -0.238 0.000 2.463 219 N HA -0.000 4.740 4.740 0.001 0.000 0.181 219 N C -0.002 175.592 175.510 0.139 0.000 1.078 219 N CA 0.426 53.407 53.050 -0.114 0.000 0.902 219 N CB 0.307 38.677 38.487 -0.195 0.000 0.970 219 N HN 0.101 nan 8.380 nan 0.000 0.451 220 A N 0.498 123.389 122.820 0.118 0.000 2.981 220 A HA 0.372 4.692 4.320 0.001 0.000 0.280 220 A C 0.493 178.215 177.584 0.229 0.000 1.797 220 A CA 0.197 52.356 52.037 0.205 0.000 1.456 220 A CB -0.595 18.533 19.000 0.213 0.000 1.057 220 A HN 0.108 nan 8.150 nan 0.000 0.602 221 T N 0.203 114.900 114.554 0.237 0.000 2.718 221 T HA 0.623 4.974 4.350 0.001 0.000 0.306 221 T C -1.435 173.319 174.700 0.090 0.000 1.485 221 T CA 0.112 62.333 62.100 0.202 0.000 0.997 221 T CB 1.304 70.324 68.868 0.253 0.000 1.504 221 T HN 1.025 nan 8.240 nan 0.000 0.497 222 E N -0.314 119.880 120.200 -0.009 0.000 2.421 222 E HA 0.424 4.775 4.350 0.001 0.000 0.276 222 E C -1.357 175.084 176.600 -0.264 0.000 1.154 222 E CA -0.962 55.340 56.400 -0.165 0.000 0.883 222 E CB 0.476 30.067 29.700 -0.183 0.000 1.429 222 E HN 0.784 nan 8.360 nan 0.000 0.436 223 T N -1.556 112.824 114.554 -0.290 0.000 2.934 223 T HA 0.566 4.916 4.350 0.001 0.000 0.283 223 T C -0.496 173.947 174.700 -0.428 0.000 1.005 223 T CA -0.482 61.478 62.100 -0.233 0.000 1.041 223 T CB 0.771 69.578 68.868 -0.101 0.000 1.042 223 T HN 0.561 nan 8.240 nan 0.000 0.505 224 H N 0.224 119.296 119.070 0.003 0.000 2.538 224 H HA 0.335 4.892 4.556 0.001 0.000 0.239 224 H C -1.028 174.267 175.328 -0.055 0.000 1.401 224 H CA -0.817 55.212 56.048 -0.032 0.000 1.499 224 H CB 0.327 30.064 29.762 -0.043 0.000 1.624 224 H HN 0.588 nan 8.280 nan 0.000 0.524 225 D N 2.183 122.622 120.400 0.064 0.000 2.175 225 D HA 0.321 4.962 4.640 0.001 0.000 0.248 225 D C 0.195 176.519 176.300 0.039 0.000 1.047 225 D CA -0.319 53.699 54.000 0.031 0.000 0.883 225 D CB 2.590 43.421 40.800 0.051 0.000 1.180 225 D HN 0.369 nan 8.370 nan 0.000 0.438 226 I N 2.306 122.845 120.570 -0.052 0.000 2.382 226 I HA 0.045 4.215 4.170 0.001 0.000 0.286 226 I C 0.721 176.979 176.117 0.235 0.000 1.002 226 I CA -0.573 60.702 61.300 -0.043 0.000 1.135 226 I CB 1.759 39.455 38.000 -0.508 0.000 1.288 226 I HN 0.109 nan 8.210 nan 0.000 0.448 227 L N 4.455 125.840 121.223 0.270 0.000 2.127 227 L HA 0.104 4.445 4.340 0.001 0.000 0.203 227 L C 0.875 177.900 176.870 0.258 0.000 1.080 227 L CA 0.976 55.975 54.840 0.265 0.000 0.768 227 L CB -0.496 41.653 42.059 0.150 0.000 0.924 227 L HN 0.726 nan 8.230 nan 0.000 0.444 228 S N -3.398 112.492 115.700 0.316 0.000 2.596 228 S HA 0.596 5.067 4.470 0.001 0.000 0.270 228 S C -1.925 173.053 174.600 0.630 0.000 1.155 228 S CA -0.765 57.583 58.200 0.246 0.000 0.827 228 S CB 2.092 65.387 63.200 0.158 0.000 1.130 228 S HN 0.116 nan 8.310 nan 0.000 0.467 229 W N 1.838 123.399 121.300 0.435 0.000 3.775 229 W HA 0.609 5.269 4.660 0.001 0.000 0.315 229 W C -1.479 175.385 176.519 0.575 0.000 1.169 229 W CA -0.299 57.436 57.345 0.651 0.000 1.266 229 W CB 1.244 31.265 29.460 0.935 0.000 1.269 229 W HN 1.198 nan 8.180 nan 0.000 0.471 230 S N 4.871 120.735 115.700 0.274 0.000 2.542 230 S HA 0.892 5.362 4.470 0.001 0.000 0.293 230 S C -1.528 172.840 174.600 -0.388 0.000 1.089 230 S CA -0.616 57.485 58.200 -0.165 0.000 0.961 230 S CB 2.569 65.734 63.200 -0.059 0.000 1.062 230 S HN 0.667 nan 8.310 nan 0.000 0.483 231 F N 1.005 120.322 119.950 -1.055 0.000 2.591 231 F HA 0.743 5.270 4.527 0.001 0.000 0.309 231 F C -0.727 174.635 175.800 -0.731 0.000 1.098 231 F CA -0.116 57.300 58.000 -0.974 0.000 0.937 231 F CB 2.119 40.140 39.000 -1.632 0.000 1.250 231 F HN 0.812 nan 8.300 nan 0.000 0.447 232 S N 3.563 118.594 115.700 -1.116 0.000 2.536 232 S HA 0.924 5.394 4.470 0.001 0.000 0.271 232 S C -1.605 172.577 174.600 -0.696 0.000 1.134 232 S CA -0.104 57.706 58.200 -0.651 0.000 0.897 232 S CB 1.455 64.444 63.200 -0.352 0.000 1.094 232 S HN 1.259 nan 8.310 nan 0.000 0.473 233 A N 2.141 124.805 122.820 -0.260 0.000 2.549 233 A HA 0.863 5.184 4.320 0.001 0.000 0.297 233 A C -0.853 176.765 177.584 0.055 0.000 1.061 233 A CA -0.628 51.398 52.037 -0.019 0.000 0.690 233 A CB 1.933 21.041 19.000 0.180 0.000 1.287 233 A HN 0.899 nan 8.150 nan 0.000 0.402 234 S N 1.321 117.078 115.700 0.094 0.000 2.677 234 S HA 0.587 5.057 4.470 0.001 0.000 0.283 234 S C -1.462 173.204 174.600 0.110 0.000 1.159 234 S CA -0.404 57.843 58.200 0.078 0.000 1.001 234 S CB 0.702 63.925 63.200 0.039 0.000 1.032 234 S HN 0.901 nan 8.310 nan 0.000 0.487 235 L N 8.245 129.533 121.223 0.108 0.000 2.313 235 L HA 0.511 4.851 4.340 0.001 0.000 0.273 235 L C -1.345 175.577 176.870 0.087 0.000 1.028 235 L CA -2.232 52.680 54.840 0.120 0.000 0.871 235 L CB 1.708 43.844 42.059 0.128 0.000 1.242 235 L HN 0.599 nan 8.230 nan 0.000 0.434 236 P HA -0.102 nan 4.420 nan 0.000 0.216 236 P C 0.873 178.208 177.300 0.058 0.000 1.150 236 P CA 0.624 63.758 63.100 0.057 0.000 0.837 236 P CB 0.181 31.911 31.700 0.049 0.000 0.786 237 G N 0.000 108.845 108.800 0.075 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 45.144 45.100 0.073 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925