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 2e53_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 0.000 176.631 176.600 0.051 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 -0.168 114.410 114.554 0.040 0.000 2.788 2 T HA 0.697 5.047 4.350 0.001 0.000 0.296 2 T C 0.022 174.747 174.700 0.040 0.000 1.009 2 T CA -0.685 61.435 62.100 0.033 0.000 0.949 2 T CB 0.475 69.350 68.868 0.010 0.000 0.946 2 T HN 0.782 nan 8.240 nan 0.000 0.453 3 I N 3.471 124.080 120.570 0.064 0.000 2.377 3 I HA 0.661 4.831 4.170 0.001 0.000 0.293 3 I C -0.433 175.717 176.117 0.055 0.000 0.987 3 I CA -0.275 61.081 61.300 0.094 0.000 1.185 3 I CB 1.321 39.421 38.000 0.166 0.000 1.341 3 I HN 0.975 nan 8.210 nan 0.000 0.455 4 S N 6.482 122.201 115.700 0.032 0.000 2.579 4 S HA 0.810 5.280 4.470 0.001 0.000 0.272 4 S C -0.960 173.614 174.600 -0.044 0.000 1.141 4 S CA -0.680 57.457 58.200 -0.105 0.000 0.843 4 S CB 1.987 65.099 63.200 -0.147 0.000 1.122 4 S HN 0.707 nan 8.310 nan 0.000 0.468 5 F N -0.772 119.031 119.950 -0.245 0.000 2.688 5 F HA 0.829 5.356 4.527 0.000 0.000 0.308 5 F C -1.376 174.156 175.800 -0.446 0.000 1.117 5 F CA -0.905 56.865 58.000 -0.383 0.000 0.976 5 F CB 0.970 39.642 39.000 -0.545 0.000 1.291 5 F HN 0.772 nan 8.300 nan 0.000 0.439 6 N N 1.005 119.544 118.700 -0.268 0.000 2.240 6 N HA 0.748 5.489 4.740 0.001 0.000 0.302 6 N C -2.262 173.002 175.510 -0.410 0.000 1.106 6 N CA -0.625 52.269 53.050 -0.261 0.000 0.778 6 N CB 1.716 40.110 38.487 -0.154 0.000 1.431 6 N HN 0.594 nan 8.380 nan 0.000 0.479 7 F N 1.725 121.716 119.950 0.067 0.000 2.771 7 F HA 0.406 4.934 4.527 0.000 0.000 0.365 7 F C 0.962 176.685 175.800 -0.127 0.000 1.169 7 F CA -0.728 57.252 58.000 -0.034 0.000 1.093 7 F CB 1.161 40.137 39.000 -0.039 0.000 1.363 7 F HN 0.581 nan 8.300 nan 0.000 0.496 8 N N 1.482 120.226 118.700 0.074 0.000 2.331 8 N HA -0.048 4.692 4.740 0.001 0.000 0.180 8 N C -0.133 175.354 175.510 -0.038 0.000 1.019 8 N CA 0.614 53.681 53.050 0.029 0.000 0.881 8 N CB 0.289 38.802 38.487 0.044 0.000 0.972 8 N HN 0.632 nan 8.380 nan 0.000 0.435 9 Q N -0.751 119.001 119.800 -0.080 0.000 2.522 9 Q HA 0.281 4.622 4.340 0.001 0.000 0.285 9 Q C -1.681 174.227 176.000 -0.154 0.000 0.982 9 Q CA -0.768 54.951 55.803 -0.139 0.000 0.805 9 Q CB 0.870 29.612 28.738 0.008 0.000 1.457 9 Q HN -0.082 nan 8.270 nan 0.000 0.394 10 F N 1.226 121.290 119.950 0.190 0.000 2.404 10 F HA 0.407 4.935 4.527 0.001 0.000 0.354 10 F C 0.097 176.003 175.800 0.178 0.000 1.122 10 F CA -0.586 57.517 58.000 0.171 0.000 1.080 10 F CB 0.876 39.891 39.000 0.025 0.000 1.131 10 F HN 0.510 nan 8.300 nan 0.000 0.471 11 H N 0.664 119.861 119.070 0.211 0.000 2.508 11 H HA 0.299 4.855 4.556 0.001 0.000 0.358 11 H C -0.212 175.190 175.328 0.123 0.000 1.212 11 H CA -0.596 55.538 56.048 0.144 0.000 1.356 11 H CB 0.672 30.510 29.762 0.127 0.000 1.525 11 H HN 0.577 nan 8.280 nan 0.000 0.578 12 Q N 0.073 119.993 119.800 0.200 0.000 2.221 12 Q HA 0.320 4.660 4.340 0.001 0.000 0.242 12 Q C 0.357 176.427 176.000 0.117 0.000 0.940 12 Q CA 0.403 56.279 55.803 0.122 0.000 0.896 12 Q CB 0.574 29.358 28.738 0.077 0.000 1.226 12 Q HN 0.987 nan 8.270 nan 0.000 0.463 13 N N 1.200 119.945 118.700 0.075 0.000 2.721 13 N HA -0.223 4.517 4.740 0.001 0.000 0.249 13 N C -0.531 175.022 175.510 0.070 0.000 1.072 13 N CA 1.217 54.302 53.050 0.058 0.000 0.710 13 N CB -1.908 36.611 38.487 0.053 0.000 0.993 13 N HN 0.585 nan 8.380 nan 0.000 0.547 14 E N 0.241 120.493 120.200 0.087 0.000 2.217 14 E HA 0.287 4.638 4.350 0.001 0.000 0.279 14 E C 0.960 177.595 176.600 0.059 0.000 1.068 14 E CA -0.021 56.438 56.400 0.099 0.000 0.882 14 E CB 0.387 30.172 29.700 0.141 0.000 1.039 14 E HN 0.564 nan 8.360 nan 0.000 0.418 15 E N 3.009 123.236 120.200 0.045 0.000 2.338 15 E HA -0.160 4.190 4.350 0.001 0.000 0.197 15 E C 0.907 177.493 176.600 -0.022 0.000 1.007 15 E CA 0.510 56.913 56.400 0.005 0.000 0.849 15 E CB 0.309 30.005 29.700 -0.006 0.000 0.774 15 E HN 0.586 nan 8.360 nan 0.000 0.506 16 Q N -0.359 119.465 119.800 0.040 0.000 2.389 16 Q HA 0.090 4.430 4.340 0.001 0.000 0.204 16 Q C 0.775 176.740 176.000 -0.059 0.000 0.944 16 Q CA 0.531 56.335 55.803 0.003 0.000 0.908 16 Q CB 0.442 29.370 28.738 0.317 0.000 1.002 16 Q HN 0.279 nan 8.270 nan 0.000 0.493 17 L N 0.877 122.100 121.223 -0.001 0.000 2.330 17 L HA 0.408 4.748 4.340 0.001 0.000 0.271 17 L C 0.101 176.947 176.870 -0.040 0.000 1.013 17 L CA -0.774 54.058 54.840 -0.012 0.000 0.816 17 L CB 1.316 43.369 42.059 -0.009 0.000 1.287 17 L HN -0.314 nan 8.230 nan 0.000 0.435 18 K N 2.991 123.371 120.400 -0.034 0.000 2.425 18 K HA 0.485 4.805 4.320 0.001 0.000 0.259 18 K C -1.269 175.319 176.600 -0.020 0.000 0.978 18 K CA -0.786 55.478 56.287 -0.037 0.000 0.883 18 K CB 1.948 34.419 32.500 -0.049 0.000 1.110 18 K HN 0.225 nan 8.250 nan 0.000 0.436 19 L N 2.599 123.807 121.223 -0.024 0.000 2.307 19 L HA 0.370 4.711 4.340 0.001 0.000 0.282 19 L C 0.241 177.101 176.870 -0.017 0.000 1.051 19 L CA -0.066 54.759 54.840 -0.025 0.000 0.804 19 L CB 1.202 43.240 42.059 -0.035 0.000 1.197 19 L HN 0.423 nan 8.230 nan 0.000 0.431 20 Q N 3.142 122.935 119.800 -0.011 0.000 2.394 20 Q HA 0.631 4.971 4.340 0.001 0.000 0.273 20 Q C -0.286 175.707 176.000 -0.012 0.000 1.089 20 Q CA -0.954 54.843 55.803 -0.010 0.000 0.812 20 Q CB 2.595 31.331 28.738 -0.003 0.000 1.353 20 Q HN 0.416 nan 8.270 nan 0.000 0.438 21 R N 0.669 121.161 120.500 -0.014 0.000 3.923 21 R HA -0.224 4.117 4.340 0.001 0.000 0.400 21 R C 0.375 176.669 176.300 -0.010 0.000 0.241 21 R CA 1.744 57.836 56.100 -0.014 0.000 1.284 21 R CB -1.525 28.765 30.300 -0.017 0.000 1.006 21 R HN 0.844 nan 8.270 nan 0.000 0.559 22 D N 1.605 122.002 120.400 -0.006 0.000 2.371 22 D HA 0.150 4.790 4.640 0.001 0.000 0.221 22 D C 0.430 176.727 176.300 -0.004 0.000 0.986 22 D CA 1.022 55.023 54.000 0.002 0.000 0.899 22 D CB -0.281 40.528 40.800 0.015 0.000 0.902 22 D HN 0.562 nan 8.370 nan 0.000 0.530 23 A N 1.489 124.300 122.820 -0.015 0.000 2.545 23 A HA 0.165 4.486 4.320 0.001 0.000 0.253 23 A C 0.442 178.004 177.584 -0.038 0.000 1.074 23 A CA 0.370 52.386 52.037 -0.034 0.000 0.760 23 A CB 0.176 19.149 19.000 -0.045 0.000 1.005 23 A HN -0.074 nan 8.150 nan 0.000 0.506 24 R N 2.128 122.601 120.500 -0.045 0.000 2.673 24 R HA 0.453 4.793 4.340 0.001 0.000 0.281 24 R C -1.260 175.009 176.300 -0.051 0.000 0.991 24 R CA -0.581 55.499 56.100 -0.035 0.000 0.896 24 R CB 1.649 31.942 30.300 -0.012 0.000 1.201 24 R HN 0.707 nan 8.270 nan 0.000 0.457 25 I N 2.223 122.771 120.570 -0.036 0.000 2.315 25 I HA 0.102 4.272 4.170 0.001 0.000 0.291 25 I C 1.077 177.202 176.117 0.012 0.000 1.006 25 I CA -0.203 61.085 61.300 -0.020 0.000 1.265 25 I CB 1.426 39.434 38.000 0.014 0.000 1.387 25 I HN 0.614 nan 8.210 nan 0.000 0.475 26 S N 3.461 119.172 115.700 0.019 0.000 2.614 26 S HA 0.091 4.561 4.470 0.001 0.000 0.265 26 S C 1.311 175.929 174.600 0.030 0.000 1.303 26 S CA -0.208 58.007 58.200 0.024 0.000 1.000 26 S CB 1.420 64.635 63.200 0.024 0.000 0.935 26 S HN 0.741 nan 8.310 nan 0.000 0.551 27 S N 1.007 116.720 115.700 0.022 0.000 2.419 27 S HA -0.192 4.278 4.470 0.001 0.000 0.233 27 S C 1.264 175.871 174.600 0.011 0.000 1.016 27 S CA 0.984 59.193 58.200 0.016 0.000 0.974 27 S CB -0.954 62.254 63.200 0.013 0.000 0.786 27 S HN 0.932 nan 8.310 nan 0.000 0.492 28 N N 0.913 119.623 118.700 0.018 0.000 2.346 28 N HA 0.218 4.959 4.740 0.001 0.000 0.225 28 N C 0.684 176.211 175.510 0.029 0.000 1.144 28 N CA 0.808 53.867 53.050 0.016 0.000 0.837 28 N CB -0.305 38.193 38.487 0.018 0.000 1.069 28 N HN 0.661 nan 8.380 nan 0.000 0.487 29 S N -1.765 113.959 115.700 0.040 0.000 3.018 29 S HA -0.176 4.294 4.470 0.001 0.000 0.274 29 S C 0.159 174.880 174.600 0.202 0.000 1.300 29 S CA 0.925 59.177 58.200 0.087 0.000 1.179 29 S CB -2.519 nan 63.200 nan 0.000 1.427 29 S HN 1.041 nan 8.310 nan 0.000 0.668 30 V N -0.362 119.646 119.914 0.157 0.000 2.612 30 V HA 0.907 5.028 4.120 0.001 0.000 0.301 30 V C 0.232 176.365 176.094 0.066 0.000 1.046 30 V CA -0.891 61.523 62.300 0.189 0.000 0.946 30 V CB 1.718 33.608 31.823 0.111 0.000 1.003 30 V HN 1.185 nan 8.190 nan 0.000 0.459 31 L N 4.542 125.712 121.223 -0.089 0.000 2.268 31 L HA 0.512 4.852 4.340 0.001 0.000 0.289 31 L C 0.183 176.929 176.870 -0.207 0.000 1.064 31 L CA 0.336 54.954 54.840 -0.370 0.000 0.824 31 L CB 0.152 41.611 42.059 -1.000 0.000 1.202 31 L HN 0.846 nan 8.230 nan 0.000 0.433 32 E N 5.781 125.910 120.200 -0.119 0.000 2.046 32 E HA 0.142 4.493 4.350 0.001 0.000 0.279 32 E C 0.746 177.315 176.600 -0.053 0.000 0.989 32 E CA -0.203 56.164 56.400 -0.055 0.000 0.798 32 E CB 1.123 30.813 29.700 -0.016 0.000 1.086 32 E HN 0.718 nan 8.360 nan 0.000 0.399 33 L N 1.803 123.003 121.223 -0.039 0.000 2.056 33 L HA -0.074 4.267 4.340 0.001 0.000 0.207 33 L C 1.418 178.304 176.870 0.027 0.000 1.078 33 L CA 1.070 55.895 54.840 -0.024 0.000 0.749 33 L CB -0.413 41.631 42.059 -0.024 0.000 0.901 33 L HN 0.495 nan 8.230 nan 0.000 0.433 34 T N -2.902 111.708 114.554 0.093 0.000 2.940 34 T HA 0.266 4.616 4.350 0.001 0.000 0.288 34 T C -0.212 174.538 174.700 0.084 0.000 1.033 34 T CA -0.935 61.233 62.100 0.114 0.000 1.033 34 T CB 2.078 71.090 68.868 0.240 0.000 1.079 34 T HN -0.078 nan 8.240 nan 0.000 0.496 35 K N 0.821 121.268 120.400 0.078 0.000 2.472 35 K HA 0.277 4.597 4.320 0.001 0.000 0.280 35 K C -0.948 175.696 176.600 0.074 0.000 1.028 35 K CA -0.163 56.166 56.287 0.069 0.000 1.045 35 K CB 0.138 32.683 32.500 0.076 0.000 0.902 35 K HN 0.514 nan 8.250 nan 0.000 0.478 36 V N 6.243 126.189 119.914 0.053 0.000 2.488 36 V HA 0.323 4.443 4.120 0.001 0.000 0.293 36 V C -1.049 175.070 176.094 0.042 0.000 1.027 36 V CA -0.716 61.611 62.300 0.046 0.000 0.862 36 V CB 1.645 33.482 31.823 0.024 0.000 1.008 36 V HN 0.499 nan 8.190 nan 0.000 0.428 37 V N 3.509 123.453 119.914 0.051 0.000 2.370 37 V HA 0.620 4.740 4.120 0.001 0.000 0.283 37 V C 0.277 176.394 176.094 0.038 0.000 1.023 37 V CA 0.033 62.359 62.300 0.044 0.000 0.857 37 V CB 0.674 32.527 31.823 0.050 0.000 0.985 37 V HN 1.067 nan 8.190 nan 0.000 0.443 38 N N 3.868 122.585 118.700 0.029 0.000 2.725 38 N HA -0.173 4.568 4.740 0.001 0.000 0.251 38 N C 1.069 176.592 175.510 0.022 0.000 1.031 38 N CA 0.648 53.713 53.050 0.024 0.000 0.720 38 N CB -1.186 37.316 38.487 0.025 0.000 0.930 38 N HN 1.931 nan 8.380 nan 0.000 0.543 39 G N -2.055 106.755 108.800 0.017 0.000 2.155 39 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 39 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 39 G C 0.015 174.916 174.900 0.000 0.000 0.983 39 G CA 0.471 45.574 45.100 0.006 0.000 0.676 39 G HN 0.483 nan 8.290 nan 0.000 0.528 40 V N 2.135 122.063 119.914 0.024 0.000 2.531 40 V HA 0.561 4.682 4.120 0.001 0.000 0.301 40 V C -1.883 174.250 176.094 0.064 0.000 1.034 40 V CA -1.690 60.635 62.300 0.042 0.000 0.865 40 V CB 2.446 34.336 31.823 0.113 0.000 0.995 40 V HN 0.165 nan 8.190 nan 0.000 0.424 41 P HA 0.254 nan 4.420 nan 0.000 0.280 41 P C -0.304 177.105 177.300 0.181 0.000 1.244 41 P CA 0.090 63.239 63.100 0.080 0.000 0.784 41 P CB 1.182 32.890 31.700 0.013 0.000 0.913 42 T N 0.320 114.984 114.554 0.184 0.000 2.952 42 T HA 0.575 4.926 4.350 0.001 0.000 0.286 42 T C 0.252 175.157 174.700 0.342 0.000 1.024 42 T CA -0.716 61.532 62.100 0.246 0.000 1.029 42 T CB 0.859 69.866 68.868 0.233 0.000 1.094 42 T HN 0.513 nan 8.240 nan 0.000 0.515 43 W N 1.200 122.538 121.300 0.063 0.000 2.030 43 W HA 0.466 5.126 4.660 0.001 0.000 0.412 43 W C 0.368 176.903 176.519 0.027 0.000 1.715 43 W CA -1.374 55.998 57.345 0.044 0.000 1.895 43 W CB -1.486 27.986 29.460 0.020 0.000 1.381 43 W HN 0.877 nan 8.180 nan 0.000 0.717 44 N N -0.130 118.437 118.700 -0.221 0.000 2.721 44 N HA -0.243 4.497 4.740 0.001 0.000 0.249 44 N C -1.207 174.221 175.510 -0.135 0.000 1.072 44 N CA 1.246 54.058 53.050 -0.397 0.000 0.710 44 N CB -1.288 36.722 38.487 -0.794 0.000 0.993 44 N HN 0.687 nan 8.380 nan 0.000 0.547 45 S N -0.694 114.993 115.700 -0.022 0.000 2.503 45 S HA 0.815 5.286 4.470 0.001 0.000 0.301 45 S C -0.723 173.882 174.600 0.008 0.000 1.087 45 S CA 0.022 58.231 58.200 0.016 0.000 1.042 45 S CB 1.441 64.689 63.200 0.079 0.000 1.043 45 S HN 0.246 nan 8.310 nan 0.000 0.489 46 T N 2.529 117.080 114.554 -0.005 0.000 2.993 46 T HA 0.749 5.100 4.350 0.001 0.000 0.312 46 T C -0.408 174.285 174.700 -0.013 0.000 1.115 46 T CA -0.698 61.393 62.100 -0.015 0.000 1.027 46 T CB 1.595 70.444 68.868 -0.032 0.000 1.116 46 T HN 0.926 nan 8.240 nan 0.000 0.464 47 G N 1.820 110.610 108.800 -0.016 0.000 2.720 47 G HA2 0.730 4.691 3.960 0.001 0.000 0.295 47 G HA3 0.730 4.691 3.960 0.001 0.000 0.295 47 G C -1.750 173.142 174.900 -0.014 0.000 1.437 47 G CA -0.941 44.151 45.100 -0.014 0.000 0.886 47 G HN 0.658 nan 8.290 nan 0.000 0.509 48 R N -0.597 119.904 120.500 0.002 0.000 2.836 48 R HA 0.855 5.195 4.340 0.001 0.000 0.269 48 R C -0.948 175.380 176.300 0.046 0.000 1.010 48 R CA -0.919 55.210 56.100 0.048 0.000 0.930 48 R CB 2.598 32.943 30.300 0.075 0.000 1.218 48 R HN 0.908 nan 8.270 nan 0.000 0.473 49 A N 2.131 125.003 122.820 0.087 0.000 2.414 49 A HA 0.541 4.861 4.320 0.001 0.000 0.286 49 A C -1.416 176.214 177.584 0.077 0.000 1.073 49 A CA -0.661 51.407 52.037 0.050 0.000 0.727 49 A CB 1.001 19.994 19.000 -0.012 0.000 1.215 49 A HN 0.326 nan 8.150 nan 0.000 0.430 50 L N 1.821 123.080 121.223 0.060 0.000 2.334 50 L HA 0.410 4.750 4.340 0.001 0.000 0.273 50 L C -0.233 176.714 176.870 0.130 0.000 1.013 50 L CA -0.615 54.248 54.840 0.038 0.000 0.816 50 L CB 1.226 43.267 42.059 -0.031 0.000 1.278 50 L HN 0.806 nan 8.230 nan 0.000 0.431 51 Y N 1.374 121.702 120.300 0.048 0.000 2.442 51 Y HA 0.203 4.753 4.550 0.000 0.000 0.330 51 Y C 1.259 177.083 175.900 -0.128 0.000 1.129 51 Y CA 0.141 58.188 58.100 -0.088 0.000 1.365 51 Y CB 1.331 39.589 38.460 -0.337 0.000 1.233 51 Y HN 0.770 nan 8.280 nan 0.000 0.529 52 A N 5.809 128.250 122.820 -0.631 0.000 1.986 52 A HA -0.136 4.184 4.320 0.001 0.000 0.220 52 A C 0.888 178.199 177.584 -0.455 0.000 1.171 52 A CA 1.330 53.084 52.037 -0.472 0.000 0.640 52 A CB -0.420 18.337 19.000 -0.404 0.000 0.811 52 A HN 0.716 nan 8.150 nan 0.000 0.451 53 K N 0.345 120.327 120.400 -0.697 0.000 2.138 53 K HA 0.404 4.725 4.320 0.001 0.000 0.263 53 K C -2.805 173.760 176.600 -0.059 0.000 0.965 53 K CA -2.273 53.838 56.287 -0.294 0.000 0.868 53 K CB 1.288 33.660 32.500 -0.214 0.000 1.083 53 K HN 0.129 nan 8.250 nan 0.000 0.443 54 P HA 0.036 nan 4.420 nan 0.000 0.275 54 P C -0.648 176.681 177.300 0.048 0.000 1.228 54 P CA -0.445 62.652 63.100 -0.006 0.000 0.786 54 P CB 1.020 32.700 31.700 -0.034 0.000 0.927 55 V N 0.138 120.076 119.914 0.040 0.000 2.628 55 V HA 0.436 4.557 4.120 0.001 0.000 0.306 55 V C -0.318 175.812 176.094 0.061 0.000 1.045 55 V CA -0.975 61.373 62.300 0.079 0.000 0.905 55 V CB 1.661 33.541 31.823 0.095 0.000 0.997 55 V HN 0.505 nan 8.190 nan 0.000 0.436 56 Q N 2.144 121.989 119.800 0.076 0.000 2.337 56 Q HA 0.409 4.750 4.340 0.001 0.000 0.255 56 Q C 0.678 176.755 176.000 0.129 0.000 0.997 56 Q CA -0.180 55.655 55.803 0.053 0.000 0.925 56 Q CB 1.799 30.551 28.738 0.024 0.000 1.212 56 Q HN 1.040 nan 8.270 nan 0.000 0.436 57 V N 2.784 122.798 119.914 0.168 0.000 3.174 57 V HA 0.248 4.369 4.120 0.001 0.000 0.254 57 V C 0.238 176.589 176.094 0.427 0.000 1.120 57 V CA 0.047 62.527 62.300 0.300 0.000 1.114 57 V CB -0.525 31.490 31.823 0.319 0.000 0.756 57 V HN 0.705 nan 8.190 nan 0.000 0.467 58 W N -0.424 120.937 121.300 0.101 0.000 3.146 58 W HA 0.689 5.349 4.660 0.000 0.000 0.319 58 W C -2.491 174.069 176.519 0.069 0.000 1.258 58 W CA -1.161 56.240 57.345 0.093 0.000 1.189 58 W CB 1.370 30.886 29.460 0.094 0.000 1.412 58 W HN 0.053 nan 8.180 nan 0.000 0.567 59 D N 0.889 121.410 120.400 0.201 0.000 2.481 59 D HA 0.311 4.951 4.640 0.001 0.000 0.246 59 D C 1.125 177.476 176.300 0.085 0.000 1.109 59 D CA -0.199 53.792 54.000 -0.015 0.000 0.845 59 D CB 2.181 43.007 40.800 0.044 0.000 1.160 59 D HN 0.372 nan 8.370 nan 0.000 0.534 60 S N 1.658 117.273 115.700 -0.142 0.000 2.474 60 S HA -0.136 4.334 4.470 0.001 0.000 0.235 60 S C 1.526 176.185 174.600 0.098 0.000 0.997 60 S CA 1.017 59.256 58.200 0.064 0.000 0.949 60 S CB -0.219 62.935 63.200 -0.077 0.000 0.766 60 S HN 0.477 nan 8.310 nan 0.000 0.517 61 T N 2.418 116.999 114.554 0.044 0.000 2.770 61 T HA -0.041 4.309 4.350 0.001 0.000 0.263 61 T C 2.188 176.930 174.700 0.070 0.000 1.039 61 T CA 1.894 64.021 62.100 0.046 0.000 1.142 61 T CB -0.652 68.229 68.868 0.021 0.000 0.868 61 T HN 0.857 nan 8.240 nan 0.000 0.435 62 T N -1.720 112.885 114.554 0.086 0.000 3.037 62 T HA 0.403 4.753 4.350 0.001 0.000 0.252 62 T C 1.888 176.659 174.700 0.120 0.000 1.073 62 T CA 0.923 63.077 62.100 0.090 0.000 1.091 62 T CB 0.025 68.942 68.868 0.081 0.000 0.935 62 T HN 0.503 nan 8.240 nan 0.000 0.488 63 G N 1.668 110.578 108.800 0.184 0.000 2.179 63 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 63 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 63 G C -0.093 174.927 174.900 0.201 0.000 0.977 63 G CA -0.011 45.216 45.100 0.212 0.000 0.641 63 G HN 0.689 nan 8.290 nan 0.000 0.533 64 N N -0.310 118.507 118.700 0.194 0.000 2.508 64 N HA 0.447 5.187 4.740 0.001 0.000 0.264 64 N C -0.078 175.583 175.510 0.250 0.000 1.216 64 N CA -0.086 53.068 53.050 0.174 0.000 0.943 64 N CB 1.503 40.071 38.487 0.135 0.000 1.113 64 N HN 0.103 nan 8.380 nan 0.000 0.447 65 V N 1.100 121.141 119.914 0.211 0.000 2.667 65 V HA 0.569 4.689 4.120 0.001 0.000 0.308 65 V C 0.229 176.480 176.094 0.261 0.000 1.048 65 V CA -0.909 61.555 62.300 0.273 0.000 0.928 65 V CB 1.542 33.496 31.823 0.220 0.000 1.004 65 V HN 0.762 nan 8.190 nan 0.000 0.444 66 A N 2.841 125.854 122.820 0.322 0.000 2.322 66 A HA 0.698 5.018 4.320 0.001 0.000 0.269 66 A C 0.289 178.091 177.584 0.364 0.000 1.094 66 A CA -0.156 52.061 52.037 0.301 0.000 0.807 66 A CB 0.524 19.713 19.000 0.315 0.000 1.047 66 A HN 0.747 nan 8.150 nan 0.000 0.487 67 S N -0.164 115.683 115.700 0.246 0.000 2.549 67 S HA 0.808 5.279 4.470 0.001 0.000 0.297 67 S C -0.807 173.919 174.600 0.209 0.000 1.115 67 S CA -0.269 58.025 58.200 0.157 0.000 1.059 67 S CB 0.780 63.984 63.200 0.007 0.000 1.046 67 S HN 0.860 nan 8.310 nan 0.000 0.506 68 F N -0.050 119.950 119.950 0.083 0.000 2.686 68 F HA 0.800 5.327 4.527 0.000 0.000 0.311 68 F C -0.973 174.730 175.800 -0.161 0.000 1.128 68 F CA -0.984 56.945 58.000 -0.117 0.000 0.946 68 F CB 1.333 40.241 39.000 -0.153 0.000 1.336 68 F HN 0.518 nan 8.300 nan 0.000 0.457 69 E N 0.856 121.022 120.200 -0.057 0.000 2.290 69 E HA 0.503 4.853 4.350 0.001 0.000 0.274 69 E C -1.929 174.588 176.600 -0.139 0.000 0.889 69 E CA -0.620 55.718 56.400 -0.103 0.000 0.760 69 E CB 2.361 31.966 29.700 -0.158 0.000 1.206 69 E HN 0.922 nan 8.360 nan 0.000 0.419 70 T N 3.299 117.866 114.554 0.023 0.000 2.916 70 T HA 0.598 4.949 4.350 0.001 0.000 0.298 70 T C -1.283 173.514 174.700 0.161 0.000 1.031 70 T CA -0.552 61.623 62.100 0.124 0.000 0.993 70 T CB 0.912 69.978 68.868 0.330 0.000 1.045 70 T HN 0.460 nan 8.240 nan 0.000 0.454 71 R N 2.635 123.290 120.500 0.257 0.000 2.686 71 R HA 0.799 5.140 4.340 0.001 0.000 0.286 71 R C -1.281 175.307 176.300 0.480 0.000 0.969 71 R CA -0.737 55.471 56.100 0.180 0.000 0.898 71 R CB 1.707 32.042 30.300 0.058 0.000 1.183 71 R HN 0.652 nan 8.270 nan 0.000 0.456 72 F N -2.100 117.991 119.950 0.235 0.000 2.713 72 F HA 0.641 5.168 4.527 0.000 0.000 0.311 72 F C -1.235 174.632 175.800 0.111 0.000 1.141 72 F CA -0.983 57.186 58.000 0.282 0.000 0.939 72 F CB 1.689 40.926 39.000 0.396 0.000 1.325 72 F HN 0.213 nan 8.300 nan 0.000 0.453 73 S N 1.459 117.342 115.700 0.305 0.000 2.500 73 S HA 0.828 5.299 4.470 0.001 0.000 0.301 73 S C -1.285 173.442 174.600 0.211 0.000 1.092 73 S CA -0.596 57.645 58.200 0.069 0.000 1.030 73 S CB 1.468 64.684 63.200 0.027 0.000 1.031 73 S HN 0.743 nan 8.310 nan 0.000 0.483 74 F N -0.109 119.862 119.950 0.036 0.000 2.675 74 F HA 0.912 5.440 4.527 0.001 0.000 0.324 74 F C -0.501 175.309 175.800 0.017 0.000 1.106 74 F CA -1.106 56.907 58.000 0.021 0.000 0.970 74 F CB 1.302 40.306 39.000 0.008 0.000 1.385 74 F HN 0.437 nan 8.300 nan 0.000 0.489 75 S N 1.093 117.054 115.700 0.434 0.000 2.572 75 S HA 0.770 5.240 4.470 0.001 0.000 0.274 75 S C -1.589 173.210 174.600 0.331 0.000 1.150 75 S CA -0.552 57.825 58.200 0.295 0.000 0.944 75 S CB 0.892 64.169 63.200 0.130 0.000 1.071 75 S HN 0.675 nan 8.310 nan 0.000 0.479 76 I N 4.098 124.861 120.570 0.321 0.000 2.439 76 I HA 0.501 4.671 4.170 0.001 0.000 0.285 76 I C -0.098 176.069 176.117 0.082 0.000 1.021 76 I CA -0.572 60.830 61.300 0.171 0.000 1.091 76 I CB 1.829 39.983 38.000 0.257 0.000 1.242 76 I HN 0.468 nan 8.210 nan 0.000 0.439 77 R N 5.841 126.332 120.500 -0.015 0.000 2.393 77 R HA 0.430 4.770 4.340 0.001 0.000 0.315 77 R C -0.975 175.264 176.300 -0.102 0.000 0.952 77 R CA -0.542 55.531 56.100 -0.045 0.000 0.842 77 R CB 1.230 31.496 30.300 -0.057 0.000 1.163 77 R HN 0.576 nan 8.270 nan 0.000 0.450 78 Q N 5.511 125.258 119.800 -0.088 0.000 2.509 78 Q HA 0.213 4.553 4.340 0.001 0.000 0.236 78 Q C -1.913 173.969 176.000 -0.197 0.000 1.073 78 Q CA -1.880 53.854 55.803 -0.114 0.000 0.867 78 Q CB 1.839 30.561 28.738 -0.027 0.000 1.181 78 Q HN 0.487 nan 8.270 nan 0.000 0.526 79 P HA -0.120 nan 4.420 nan 0.000 0.218 79 P C -0.472 176.534 177.300 -0.491 0.000 1.149 79 P CA 1.048 63.797 63.100 -0.585 0.000 0.817 79 P CB 0.295 31.367 31.700 -1.047 0.000 0.785 80 F N 0.172 120.117 119.950 -0.010 0.000 2.300 80 F HA 0.323 4.850 4.527 0.001 0.000 0.364 80 F C -1.192 174.602 175.800 -0.010 0.000 1.090 80 F CA -3.196 54.793 58.000 -0.019 0.000 1.200 80 F CB -0.057 38.923 39.000 -0.034 0.000 1.493 80 F HN -0.054 nan 8.300 nan 0.000 0.518 81 P HA -0.208 nan 4.420 nan 0.000 0.216 81 P C 0.615 177.960 177.300 0.076 0.000 1.157 81 P CA 1.546 64.689 63.100 0.073 0.000 0.880 81 P CB 0.143 31.869 31.700 0.043 0.000 0.791 82 R N 0.491 121.028 120.500 0.062 0.000 2.732 82 R HA 0.430 4.770 4.340 0.001 0.000 0.278 82 R C -1.881 174.388 176.300 -0.051 0.000 0.976 82 R CA -1.636 54.468 56.100 0.007 0.000 0.963 82 R CB -0.958 29.337 30.300 -0.007 0.000 1.150 82 R HN 0.141 nan 8.270 nan 0.000 0.478 83 P HA -0.008 nan 4.420 nan 0.000 0.226 83 P C -0.568 176.664 177.300 -0.114 0.000 1.161 83 P CA 1.074 64.051 63.100 -0.206 0.000 0.804 83 P CB 0.126 31.610 31.700 -0.360 0.000 0.829 84 H N -3.363 115.787 119.070 0.134 0.000 3.143 84 H HA 0.360 4.916 4.556 0.001 0.000 0.303 84 H C -3.416 172.047 175.328 0.225 0.000 1.109 84 H CA -2.037 54.123 56.048 0.186 0.000 1.494 84 H CB 0.190 30.113 29.762 0.270 0.000 2.132 84 H HN -0.196 nan 8.280 nan 0.000 0.433 85 P HA 0.463 nan 4.420 nan 0.000 0.272 85 P C -0.734 176.768 177.300 0.337 0.000 1.230 85 P CA 0.050 63.316 63.100 0.276 0.000 0.788 85 P CB 1.016 32.823 31.700 0.178 0.000 0.949 86 A N 1.030 124.007 122.820 0.262 0.000 2.608 86 A HA 0.433 4.753 4.320 0.001 0.000 0.292 86 A C -0.327 177.415 177.584 0.262 0.000 1.066 86 A CA -0.351 51.813 52.037 0.212 0.000 0.676 86 A CB 0.918 19.877 19.000 -0.070 0.000 1.277 86 A HN 0.441 nan 8.150 nan 0.000 0.413 87 D N -0.285 120.281 120.400 0.276 0.000 2.469 87 D HA 0.418 5.058 4.640 0.001 0.000 0.240 87 D C 0.811 177.356 176.300 0.408 0.000 1.087 87 D CA 1.674 55.808 54.000 0.223 0.000 0.876 87 D CB 1.436 42.251 40.800 0.025 0.000 1.160 87 D HN 1.430 nan 8.370 nan 0.000 0.497 88 G N 0.682 109.709 108.800 0.379 0.000 2.347 88 G HA2 0.255 4.215 3.960 0.001 0.000 0.341 88 G HA3 0.255 4.215 3.960 0.001 0.000 0.341 88 G C -1.842 172.998 174.900 -0.100 0.000 1.287 88 G CA -0.448 44.835 45.100 0.304 0.000 0.984 88 G HN 0.184 nan 8.290 nan 0.000 0.526 89 L N -1.993 119.149 121.223 -0.136 0.000 2.376 89 L HA 1.014 5.354 4.340 0.001 0.000 0.258 89 L C 0.073 176.827 176.870 -0.193 0.000 1.013 89 L CA -1.109 53.598 54.840 -0.220 0.000 0.822 89 L CB 1.813 43.774 42.059 -0.163 0.000 1.388 89 L HN 2.002 nan 8.230 nan 0.000 0.413 90 V N -1.307 118.536 119.914 -0.119 0.000 3.130 90 V HA 0.723 4.844 4.120 0.001 0.000 0.310 90 V C -1.294 174.921 176.094 0.202 0.000 1.158 90 V CA -0.618 61.679 62.300 -0.004 0.000 1.029 90 V CB 1.917 33.604 31.823 -0.227 0.000 1.057 90 V HN 0.996 nan 8.190 nan 0.000 0.436 91 F N 4.951 124.976 119.950 0.125 0.000 2.458 91 F HA 0.915 5.442 4.527 0.001 0.000 0.336 91 F C -0.969 174.887 175.800 0.092 0.000 1.114 91 F CA -1.465 56.470 58.000 -0.108 0.000 0.987 91 F CB 1.543 40.525 39.000 -0.030 0.000 1.130 91 F HN 0.773 nan 8.300 nan 0.000 0.458 92 F N 5.235 124.544 119.950 -1.069 0.000 2.629 92 F HA 0.835 5.362 4.527 0.000 0.000 0.316 92 F C -1.985 173.389 175.800 -0.711 0.000 1.081 92 F CA -2.063 55.544 58.000 -0.654 0.000 0.954 92 F CB 1.165 39.966 39.000 -0.333 0.000 1.337 92 F HN 0.295 nan 8.300 nan 0.000 0.474 93 I N 2.001 122.385 120.570 -0.311 0.000 2.498 93 I HA 0.813 4.983 4.170 0.001 0.000 0.290 93 I C -0.563 175.598 176.117 0.072 0.000 1.032 93 I CA -0.935 60.195 61.300 -0.285 0.000 1.073 93 I CB 1.613 39.535 38.000 -0.129 0.000 1.251 93 I HN 1.057 nan 8.210 nan 0.000 0.426 94 A N 6.815 129.647 122.820 0.020 0.000 2.602 94 A HA 0.890 5.210 4.320 0.001 0.000 0.290 94 A C -2.992 174.615 177.584 0.037 0.000 1.114 94 A CA -1.554 50.595 52.037 0.188 0.000 0.683 94 A CB 1.621 20.856 19.000 0.391 0.000 1.281 94 A HN 0.370 nan 8.150 nan 0.000 0.416 95 P HA 0.258 nan 4.420 nan 0.000 0.270 95 P C -2.486 174.754 177.300 -0.099 0.000 1.223 95 P CA -0.637 62.447 63.100 -0.026 0.000 0.785 95 P CB -0.094 31.596 31.700 -0.018 0.000 0.923 96 P HA 0.055 nan 4.420 nan 0.000 0.276 96 P C -0.572 176.658 177.300 -0.117 0.000 1.252 96 P CA -0.166 62.875 63.100 -0.099 0.000 0.802 96 P CB 0.211 31.864 31.700 -0.077 0.000 1.035 97 N N -2.307 116.326 118.700 -0.112 0.000 2.758 97 N HA -0.119 4.621 4.740 0.001 0.000 0.248 97 N C -0.089 175.334 175.510 -0.144 0.000 1.076 97 N CA 0.386 53.373 53.050 -0.106 0.000 0.696 97 N CB -1.643 36.794 38.487 -0.083 0.000 0.979 97 N HN 0.664 nan 8.380 nan 0.000 0.550 98 T N -2.847 111.583 114.554 -0.206 0.000 2.927 98 T HA 0.490 4.840 4.350 0.001 0.000 0.281 98 T C 0.059 174.667 174.700 -0.152 0.000 0.998 98 T CA -0.602 61.304 62.100 -0.323 0.000 1.019 98 T CB 2.374 70.771 68.868 -0.784 0.000 1.061 98 T HN 0.129 nan 8.240 nan 0.000 0.518 99 Q N 0.054 119.805 119.800 -0.081 0.000 2.297 99 Q HA 0.440 4.780 4.340 0.001 0.000 0.269 99 Q C -0.433 175.589 176.000 0.036 0.000 1.051 99 Q CA -0.975 54.820 55.803 -0.013 0.000 0.869 99 Q CB 1.672 30.406 28.738 -0.006 0.000 1.346 99 Q HN 0.728 nan 8.270 nan 0.000 0.457 100 T N 1.267 115.825 114.554 0.006 0.000 2.871 100 T HA 0.136 4.487 4.350 0.001 0.000 0.296 100 T C 0.459 175.148 174.700 -0.018 0.000 0.998 100 T CA 0.074 62.167 62.100 -0.012 0.000 1.162 100 T CB 0.376 69.226 68.868 -0.029 0.000 0.947 100 T HN 0.689 nan 8.240 nan 0.000 0.536 101 G N 1.970 110.742 108.800 -0.047 0.000 2.504 101 G HA2 0.366 4.326 3.960 0.001 0.000 0.257 101 G HA3 0.366 4.326 3.960 0.001 0.000 0.257 101 G C -0.078 174.766 174.900 -0.093 0.000 1.451 101 G CA -0.530 44.506 45.100 -0.107 0.000 1.059 101 G HN 0.677 nan 8.290 nan 0.000 0.550 102 E N -1.015 119.117 120.200 -0.112 0.000 2.383 102 E HA 0.444 4.794 4.350 0.001 0.000 0.264 102 E C 0.967 177.595 176.600 0.047 0.000 1.050 102 E CA 0.592 56.972 56.400 -0.034 0.000 0.896 102 E CB 0.716 30.386 29.700 -0.050 0.000 0.982 102 E HN 0.500 nan 8.360 nan 0.000 0.424 103 G N 1.990 110.806 108.800 0.026 0.000 2.624 103 G HA2 0.467 4.427 3.960 0.001 0.000 0.217 103 G HA3 0.467 4.427 3.960 0.001 0.000 0.217 103 G C 0.610 175.500 174.900 -0.017 0.000 1.506 103 G CA -0.105 44.992 45.100 -0.006 0.000 1.072 103 G HN 0.948 nan 8.290 nan 0.000 0.568 104 G N -0.826 107.917 108.800 -0.095 0.000 2.596 104 G HA2 0.036 3.996 3.960 0.001 0.000 0.295 104 G HA3 0.036 3.996 3.960 0.001 0.000 0.295 104 G C 1.448 176.155 174.900 -0.322 0.000 1.240 104 G CA 0.961 45.949 45.100 -0.186 0.000 0.985 104 G HN 1.779 nan 8.290 nan 0.000 0.555 105 G N -1.401 107.156 108.800 -0.404 0.000 2.586 105 G HA2 0.124 4.084 3.960 0.001 0.000 0.215 105 G HA3 0.124 4.084 3.960 0.001 0.000 0.215 105 G C 1.161 175.551 174.900 -0.850 0.000 1.128 105 G CA 1.690 46.463 45.100 -0.545 0.000 0.774 105 G HN 0.593 nan 8.290 nan 0.000 0.543 106 Y N -1.216 118.853 120.300 -0.385 0.000 2.457 106 Y HA 0.316 4.866 4.550 0.001 0.000 0.263 106 Y C 1.056 176.804 175.900 -0.253 0.000 1.164 106 Y CA -1.714 56.211 58.100 -0.292 0.000 1.274 106 Y CB -0.208 38.220 38.460 -0.053 0.000 1.097 106 Y HN 0.159 nan 8.280 nan 0.000 0.523 107 F N -0.825 119.152 119.950 0.046 0.000 3.030 107 F HA -0.325 4.203 4.527 0.001 0.000 0.302 107 F C 1.723 177.441 175.800 -0.137 0.000 0.749 107 F CA 1.070 59.026 58.000 -0.073 0.000 1.040 107 F CB -1.801 37.134 39.000 -0.109 0.000 1.383 107 F HN 0.170 nan 8.300 nan 0.000 0.368 108 G N 0.145 108.955 108.800 0.016 0.000 2.141 108 G HA2 -0.309 3.652 3.960 0.001 0.000 0.242 108 G HA3 -0.309 3.652 3.960 0.001 0.000 0.242 108 G C 0.709 175.498 174.900 -0.184 0.000 0.982 108 G CA 0.419 45.476 45.100 -0.070 0.000 0.662 108 G HN 1.047 nan 8.290 nan 0.000 0.527 109 I N -3.949 116.470 120.570 -0.252 0.000 4.181 109 I HA 0.544 4.715 4.170 0.001 0.000 0.331 109 I C 0.636 176.481 176.117 -0.454 0.000 1.312 109 I CA -0.551 60.454 61.300 -0.492 0.000 1.146 109 I CB 0.453 37.892 38.000 -0.935 0.000 1.074 109 I HN 0.048 nan 8.210 nan 0.000 0.402 110 Y N 3.399 123.463 120.300 -0.395 0.000 2.331 110 Y HA 0.531 5.081 4.550 0.001 0.000 0.338 110 Y C -0.607 175.047 175.900 -0.410 0.000 0.976 110 Y CA -1.423 56.452 58.100 -0.375 0.000 1.137 110 Y CB 0.907 39.222 38.460 -0.242 0.000 1.172 110 Y HN 0.118 nan 8.280 nan 0.000 0.478 111 N N 8.078 126.206 118.700 -0.954 0.000 2.626 111 N HA 0.402 5.143 4.740 0.001 0.000 0.242 111 N C -2.491 172.488 175.510 -0.884 0.000 1.005 111 N CA -2.497 50.121 53.050 -0.720 0.000 0.905 111 N CB 1.761 40.008 38.487 -0.399 0.000 1.128 111 N HN 0.293 nan 8.380 nan 0.000 0.512 112 P HA -0.125 nan 4.420 nan 0.000 0.218 112 P C 1.049 178.149 177.300 -0.333 0.000 1.146 112 P CA 1.067 63.819 63.100 -0.581 0.000 0.813 112 P CB 0.339 31.830 31.700 -0.348 0.000 0.778 113 L N -2.384 118.674 121.223 -0.275 0.000 2.095 113 L HA 0.004 4.344 4.340 0.001 0.000 0.204 113 L C 1.580 178.364 176.870 -0.143 0.000 1.080 113 L CA 1.519 56.259 54.840 -0.167 0.000 0.759 113 L CB -0.806 41.176 42.059 -0.128 0.000 0.914 113 L HN -0.078 nan 8.230 nan 0.000 0.439 114 S N -0.092 115.508 115.700 -0.166 0.000 2.407 114 S HA 0.482 4.952 4.470 0.001 0.000 0.166 114 S C -2.380 172.143 174.600 -0.129 0.000 1.445 114 S CA -1.106 57.035 58.200 -0.097 0.000 1.260 114 S CB -0.198 nan 63.200 nan 0.000 1.401 114 S HN -0.158 nan 8.310 nan 0.000 0.379 115 P HA 0.267 nan 4.420 nan 0.000 0.262 115 P C -0.710 176.536 177.300 -0.089 0.000 1.182 115 P CA 0.399 63.316 63.100 -0.305 0.000 0.761 115 P CB -0.113 31.449 31.700 -0.230 0.000 0.795 116 Y N 2.636 122.954 120.300 0.030 0.000 2.524 116 Y HA 0.751 5.302 4.550 0.001 0.000 0.344 116 Y C -2.576 173.420 175.900 0.159 0.000 1.012 116 Y CA -3.806 54.340 58.100 0.076 0.000 1.068 116 Y CB -0.106 38.396 38.460 0.071 0.000 1.249 116 Y HN 0.241 nan 8.280 nan 0.000 0.468 117 P HA 0.296 nan 4.420 nan 0.000 0.272 117 P C -1.118 176.409 177.300 0.379 0.000 1.230 117 P CA 0.237 63.444 63.100 0.179 0.000 0.788 117 P CB 0.890 32.660 31.700 0.117 0.000 0.949 118 F N -1.342 118.717 119.950 0.181 0.000 2.725 118 F HA 0.545 5.072 4.527 0.001 0.000 0.309 118 F C -2.196 173.688 175.800 0.139 0.000 1.132 118 F CA -1.333 56.790 58.000 0.204 0.000 0.957 118 F CB 0.501 39.666 39.000 0.276 0.000 1.286 118 F HN 0.058 nan 8.300 nan 0.000 0.440 119 V N 2.247 122.412 119.914 0.418 0.000 2.487 119 V HA 0.958 5.078 4.120 0.001 0.000 0.298 119 V C -0.351 175.997 176.094 0.422 0.000 1.028 119 V CA -0.165 62.318 62.300 0.304 0.000 0.860 119 V CB 1.064 32.996 31.823 0.181 0.000 0.991 119 V HN 1.350 nan 8.190 nan 0.000 0.427 120 A N 4.057 127.133 122.820 0.426 0.000 2.572 120 A HA 0.893 5.213 4.320 0.001 0.000 0.295 120 A C -1.418 176.325 177.584 0.266 0.000 1.072 120 A CA -0.570 51.667 52.037 0.333 0.000 0.691 120 A CB 2.181 21.343 19.000 0.270 0.000 1.291 120 A HN 0.616 nan 8.150 nan 0.000 0.404 121 V N 2.420 122.495 119.914 0.267 0.000 2.357 121 V HA 0.438 4.558 4.120 0.001 0.000 0.284 121 V C -0.039 176.031 176.094 -0.040 0.000 1.018 121 V CA -0.331 62.060 62.300 0.152 0.000 0.841 121 V CB 1.108 33.108 31.823 0.295 0.000 0.991 121 V HN 1.008 nan 8.190 nan 0.000 0.437 122 E N 4.103 124.163 120.200 -0.234 0.000 2.212 122 E HA 0.668 5.019 4.350 0.001 0.000 0.270 122 E C -1.607 174.620 176.600 -0.621 0.000 0.956 122 E CA -0.741 55.426 56.400 -0.388 0.000 0.825 122 E CB 1.844 31.331 29.700 -0.354 0.000 1.167 122 E HN 0.405 nan 8.360 nan 0.000 0.400 123 F N 1.493 121.400 119.950 -0.072 0.000 2.552 123 F HA 0.227 4.754 4.527 0.001 0.000 0.369 123 F C -0.367 175.473 175.800 0.067 0.000 1.112 123 F CA -0.915 57.151 58.000 0.110 0.000 1.129 123 F CB 1.267 40.269 39.000 0.003 0.000 1.360 123 F HN 0.438 nan 8.300 nan 0.000 0.473 124 D N 1.489 121.947 120.400 0.097 0.000 2.280 124 D HA 0.181 4.821 4.640 0.001 0.000 0.243 124 D C 0.979 177.258 176.300 -0.033 0.000 1.129 124 D CA 0.153 54.184 54.000 0.052 0.000 0.848 124 D CB 1.596 42.314 40.800 -0.136 0.000 1.107 124 D HN 0.572 nan 8.370 nan 0.000 0.471 125 T N 0.669 115.309 114.554 0.142 0.000 3.001 125 T HA 0.181 4.531 4.350 0.001 0.000 0.251 125 T C 0.421 175.202 174.700 0.136 0.000 1.040 125 T CA -0.383 61.781 62.100 0.106 0.000 0.985 125 T CB 0.015 69.007 68.868 0.207 0.000 1.011 125 T HN 0.227 nan 8.240 nan 0.000 0.509 126 F N 2.285 122.230 119.950 -0.008 0.000 2.507 126 F HA 0.601 5.128 4.527 0.000 0.000 0.325 126 F C -0.032 175.687 175.800 -0.134 0.000 1.116 126 F CA -1.743 56.213 58.000 -0.074 0.000 0.930 126 F CB 1.702 40.649 39.000 -0.089 0.000 1.146 126 F HN -0.155 nan 8.300 nan 0.000 0.447 127 R N 5.230 125.174 120.500 -0.926 0.000 2.272 127 R HA 0.250 4.590 4.340 0.001 0.000 0.334 127 R C -0.642 175.128 176.300 -0.884 0.000 1.117 127 R CA -0.130 55.554 56.100 -0.694 0.000 0.966 127 R CB -0.305 29.695 30.300 -0.499 0.000 1.049 127 R HN 0.782 nan 8.270 nan 0.000 0.477 128 N N 0.153 118.446 118.700 -0.678 0.000 2.364 128 N HA 0.018 4.759 4.740 0.001 0.000 0.264 128 N C 1.239 176.258 175.510 -0.819 0.000 1.263 128 N CA 0.175 52.698 53.050 -0.879 0.000 0.959 128 N CB 0.680 38.126 38.487 -1.734 0.000 1.204 128 N HN 0.515 nan 8.380 nan 0.000 0.550 129 T N -2.793 111.307 114.554 -0.755 0.000 2.833 129 T HA -0.155 4.195 4.350 0.001 0.000 0.269 129 T C 1.269 175.850 174.700 -0.198 0.000 1.054 129 T CA 1.201 63.094 62.100 -0.345 0.000 1.135 129 T CB -0.485 68.301 68.868 -0.137 0.000 0.869 129 T HN 0.785 nan 8.240 nan 0.000 0.466 130 W N 1.355 122.632 121.300 -0.038 0.000 3.256 130 W HA 0.503 5.164 4.660 0.000 0.000 0.269 130 W C -0.672 175.834 176.519 -0.022 0.000 1.310 130 W CA -1.212 56.116 57.345 -0.028 0.000 1.673 130 W CB -0.237 29.207 29.460 -0.025 0.000 1.115 130 W HN -0.086 nan 8.180 nan 0.000 0.686 131 D N 2.478 122.789 120.400 -0.149 0.000 2.229 131 D HA 0.287 4.927 4.640 0.001 0.000 0.249 131 D C -1.913 174.354 176.300 -0.054 0.000 1.027 131 D CA -1.527 52.465 54.000 -0.013 0.000 0.923 131 D CB 1.618 42.422 40.800 0.007 0.000 1.174 131 D HN -0.128 nan 8.370 nan 0.000 0.443 132 P HA 0.222 nan 4.420 nan 0.000 0.301 132 P C -0.486 176.807 177.300 -0.012 0.000 1.309 132 P CA -0.345 62.699 63.100 -0.093 0.000 0.782 132 P CB 0.162 31.756 31.700 -0.177 0.000 1.282 133 Q N 0.011 119.810 119.800 -0.003 0.000 2.333 133 Q HA 0.259 4.600 4.340 0.001 0.000 0.299 133 Q C 0.339 176.422 176.000 0.137 0.000 1.067 133 Q CA 0.375 56.191 55.803 0.021 0.000 0.943 133 Q CB -1.143 27.595 28.738 0.000 0.000 1.233 133 Q HN 0.472 nan 8.270 nan 0.000 0.401 134 I N -0.686 119.900 120.570 0.027 0.000 2.863 134 I HA 0.852 5.022 4.170 0.001 0.000 0.311 134 I C -2.511 173.504 176.117 -0.171 0.000 1.026 134 I CA -3.239 58.022 61.300 -0.065 0.000 1.077 134 I CB 1.311 39.216 38.000 -0.157 0.000 1.262 134 I HN 0.453 nan 8.210 nan 0.000 0.461 135 P HA 0.388 nan 4.420 nan 0.000 0.274 135 P C -1.275 175.726 177.300 -0.498 0.000 1.246 135 P CA -0.030 62.731 63.100 -0.564 0.000 0.795 135 P CB 0.365 31.459 31.700 -1.011 0.000 1.006 136 H N -1.564 117.416 119.070 -0.149 0.000 3.064 136 H HA 0.472 5.028 4.556 0.001 0.000 0.352 136 H C -1.275 174.278 175.328 0.375 0.000 1.260 136 H CA -0.880 55.258 56.048 0.151 0.000 1.160 136 H CB 0.432 30.243 29.762 0.082 0.000 1.879 136 H HN 0.148 nan 8.280 nan 0.000 0.544 137 I N 1.247 122.123 120.570 0.511 0.000 2.440 137 I HA 0.536 4.706 4.170 0.001 0.000 0.294 137 I C 0.607 176.833 176.117 0.182 0.000 0.995 137 I CA -0.340 61.048 61.300 0.147 0.000 1.306 137 I CB 1.765 39.787 38.000 0.036 0.000 1.407 137 I HN 0.761 nan 8.210 nan 0.000 0.501 138 G N 5.702 114.537 108.800 0.059 0.000 2.667 138 G HA2 0.697 4.657 3.960 0.001 0.000 0.298 138 G HA3 0.697 4.657 3.960 0.001 0.000 0.298 138 G C -1.225 173.713 174.900 0.064 0.000 1.377 138 G CA -0.509 44.661 45.100 0.116 0.000 0.964 138 G HN 0.452 nan 8.290 nan 0.000 0.493 139 I N 1.865 122.491 120.570 0.094 0.000 2.330 139 I HA 0.267 4.437 4.170 0.001 0.000 0.289 139 I C -1.023 175.168 176.117 0.122 0.000 1.001 139 I CA -0.726 60.642 61.300 0.113 0.000 1.193 139 I CB 1.735 39.802 38.000 0.112 0.000 1.345 139 I HN 0.243 nan 8.210 nan 0.000 0.461 140 D N 6.669 127.167 120.400 0.164 0.000 2.278 140 D HA 0.412 5.052 4.640 0.001 0.000 0.245 140 D C -0.591 175.773 176.300 0.108 0.000 1.052 140 D CA -0.219 53.887 54.000 0.176 0.000 0.834 140 D CB 2.795 43.798 40.800 0.339 0.000 1.194 140 D HN 0.029 nan 8.370 nan 0.000 0.481 141 V N 3.623 123.504 119.914 -0.056 0.000 2.349 141 V HA 0.207 4.328 4.120 0.001 0.000 0.284 141 V C 0.397 176.236 176.094 -0.425 0.000 1.014 141 V CA -0.818 61.367 62.300 -0.192 0.000 0.826 141 V CB 1.019 32.789 31.823 -0.088 0.000 1.009 141 V HN 0.532 nan 8.190 nan 0.000 0.431 142 N N 1.660 119.808 118.700 -0.920 0.000 2.857 142 N HA -0.190 4.551 4.740 0.001 0.000 0.242 142 N C 0.212 175.296 175.510 -0.709 0.000 0.983 142 N CA 1.829 54.304 53.050 -0.958 0.000 0.934 142 N CB -0.619 37.635 38.487 -0.388 0.000 1.115 142 N HN 0.926 nan 8.380 nan 0.000 0.593 143 S N -1.543 113.836 115.700 -0.534 0.000 2.596 143 S HA 0.533 5.003 4.470 0.001 0.000 0.270 143 S C 0.454 175.056 174.600 0.005 0.000 1.155 143 S CA -0.124 57.928 58.200 -0.246 0.000 0.827 143 S CB 1.668 64.703 63.200 -0.276 0.000 1.130 143 S HN 0.383 nan 8.310 nan 0.000 0.467 144 V N 1.184 121.017 119.914 -0.135 0.000 3.649 144 V HA 0.543 4.664 4.120 0.001 0.000 0.275 144 V C 0.153 176.185 176.094 -0.102 0.000 1.281 144 V CA 0.272 62.572 62.300 -0.001 0.000 1.143 144 V CB -0.742 31.071 31.823 -0.017 0.000 0.892 144 V HN 0.642 nan 8.190 nan 0.000 0.441 145 I N 2.595 123.040 120.570 -0.207 0.000 2.256 145 I HA 0.251 4.422 4.170 0.001 0.000 0.294 145 I C 0.621 176.741 176.117 0.005 0.000 1.127 145 I CA -0.080 61.162 61.300 -0.095 0.000 1.247 145 I CB 0.338 38.255 38.000 -0.138 0.000 1.460 145 I HN 0.163 nan 8.210 nan 0.000 0.511 146 S N 3.047 118.797 115.700 0.084 0.000 2.561 146 S HA -0.073 4.397 4.470 0.001 0.000 0.294 146 S C 1.646 176.271 174.600 0.042 0.000 1.294 146 S CA 0.220 58.468 58.200 0.080 0.000 1.055 146 S CB 0.730 63.992 63.200 0.105 0.000 0.819 146 S HN 0.799 nan 8.310 nan 0.000 0.503 147 T N -0.551 114.027 114.554 0.040 0.000 3.014 147 T HA 0.167 4.518 4.350 0.001 0.000 0.263 147 T C 0.350 175.069 174.700 0.033 0.000 1.078 147 T CA 0.573 62.690 62.100 0.028 0.000 1.135 147 T CB -0.017 68.869 68.868 0.030 0.000 0.895 147 T HN 0.393 nan 8.240 nan 0.000 0.480 148 K N 1.015 121.441 120.400 0.044 0.000 2.523 148 K HA 0.581 4.902 4.320 0.001 0.000 0.257 148 K C -1.142 175.486 176.600 0.046 0.000 0.932 148 K CA -0.349 55.964 56.287 0.043 0.000 0.812 148 K CB 2.481 35.014 32.500 0.056 0.000 1.326 148 K HN 0.325 nan 8.250 nan 0.000 0.433 149 T N -1.597 112.975 114.554 0.029 0.000 2.883 149 T HA 0.785 5.135 4.350 0.001 0.000 0.301 149 T C -1.461 173.281 174.700 0.070 0.000 1.158 149 T CA -0.886 61.232 62.100 0.030 0.000 1.007 149 T CB 1.614 70.402 68.868 -0.132 0.000 1.186 149 T HN 0.335 nan 8.240 nan 0.000 0.499 150 V N 2.423 122.423 119.914 0.144 0.000 2.851 150 V HA 0.722 4.842 4.120 0.001 0.000 0.307 150 V C -2.769 173.482 176.094 0.262 0.000 1.129 150 V CA -2.233 60.178 62.300 0.186 0.000 0.932 150 V CB 2.616 34.567 31.823 0.214 0.000 1.024 150 V HN 0.978 nan 8.190 nan 0.000 0.426 151 P HA 0.449 nan 4.420 nan 0.000 0.277 151 P C -1.415 175.996 177.300 0.185 0.000 1.240 151 P CA -0.055 63.155 63.100 0.184 0.000 0.798 151 P CB 1.144 32.915 31.700 0.118 0.000 0.979 152 F N -2.090 117.787 119.950 -0.122 0.000 2.668 152 F HA 0.600 5.127 4.527 0.000 0.000 0.309 152 F C -1.302 174.379 175.800 -0.198 0.000 1.117 152 F CA -0.918 56.754 58.000 -0.546 0.000 0.951 152 F CB 0.873 39.286 39.000 -0.979 0.000 1.323 152 F HN 0.034 nan 8.300 nan 0.000 0.451 153 T N 4.055 118.646 114.554 0.063 0.000 2.756 153 T HA 0.463 4.814 4.350 0.001 0.000 0.290 153 T C -0.601 174.117 174.700 0.029 0.000 0.985 153 T CA -0.354 61.755 62.100 0.016 0.000 0.955 153 T CB 0.973 69.894 68.868 0.089 0.000 0.930 153 T HN 0.749 nan 8.240 nan 0.000 0.451 154 L N 3.401 124.594 121.223 -0.050 0.000 2.456 154 L HA 0.293 4.634 4.340 0.001 0.000 0.272 154 L C 0.235 176.871 176.870 -0.390 0.000 1.189 154 L CA -0.040 54.753 54.840 -0.078 0.000 0.846 154 L CB 0.502 42.636 42.059 0.124 0.000 1.111 154 L HN 0.497 nan 8.230 nan 0.000 0.475 155 D N 3.692 123.647 120.400 -0.741 0.000 2.468 155 D HA 0.054 4.694 4.640 0.001 0.000 0.218 155 D C -0.228 175.995 176.300 -0.129 0.000 1.155 155 D CA -0.242 53.502 54.000 -0.427 0.000 0.924 155 D CB -0.170 40.371 40.800 -0.431 0.000 1.029 155 D HN 0.449 nan 8.370 nan 0.000 0.515 156 N N 2.876 121.530 118.700 -0.078 0.000 2.332 156 N HA 0.023 4.763 4.740 0.001 0.000 0.274 156 N C 1.352 176.859 175.510 -0.006 0.000 1.351 156 N CA 1.564 54.602 53.050 -0.020 0.000 0.875 156 N CB 0.246 38.715 38.487 -0.030 0.000 1.140 156 N HN 0.732 nan 8.380 nan 0.000 0.489 157 G N 1.815 110.629 108.800 0.023 0.000 2.205 157 G HA2 -0.230 3.730 3.960 0.001 0.000 0.261 157 G HA3 -0.230 3.730 3.960 0.001 0.000 0.261 157 G C 0.590 175.512 174.900 0.036 0.000 0.980 157 G CA 0.470 45.582 45.100 0.021 0.000 0.632 157 G HN 0.896 nan 8.290 nan 0.000 0.533 158 G N -0.682 108.145 108.800 0.045 0.000 2.621 158 G HA2 0.587 4.547 3.960 0.001 0.000 0.271 158 G HA3 0.587 4.547 3.960 0.001 0.000 0.271 158 G C 0.138 175.087 174.900 0.082 0.000 1.236 158 G CA -0.536 44.599 45.100 0.059 0.000 0.958 158 G HN 0.601 nan 8.290 nan 0.000 0.512 159 I N 0.423 121.028 120.570 0.059 0.000 2.428 159 I HA 0.508 4.679 4.170 0.001 0.000 0.296 159 I C 0.483 176.540 176.117 -0.101 0.000 0.985 159 I CA -0.514 60.768 61.300 -0.030 0.000 1.260 159 I CB 1.822 39.800 38.000 -0.037 0.000 1.389 159 I HN 0.500 nan 8.210 nan 0.000 0.484 160 A N 5.708 128.257 122.820 -0.452 0.000 2.371 160 A HA 0.650 4.971 4.320 0.001 0.000 0.311 160 A C -1.030 176.100 177.584 -0.758 0.000 1.068 160 A CA -0.775 50.752 52.037 -0.850 0.000 0.744 160 A CB 0.981 19.026 19.000 -1.592 0.000 1.239 160 A HN 0.680 nan 8.150 nan 0.000 0.435 161 N N 0.985 119.325 118.700 -0.599 0.000 2.408 161 N HA 0.529 5.270 4.740 0.001 0.000 0.280 161 N C -1.111 174.108 175.510 -0.485 0.000 1.002 161 N CA -0.204 52.585 53.050 -0.434 0.000 0.907 161 N CB 1.972 40.299 38.487 -0.266 0.000 1.161 161 N HN 0.319 nan 8.380 nan 0.000 0.488 162 V N 1.870 121.448 119.914 -0.560 0.000 2.555 162 V HA 0.495 4.615 4.120 0.001 0.000 0.302 162 V C -0.118 175.711 176.094 -0.441 0.000 1.038 162 V CA -0.782 61.175 62.300 -0.572 0.000 0.887 162 V CB 2.216 33.453 31.823 -0.976 0.000 0.991 162 V HN 0.287 nan 8.190 nan 0.000 0.434 163 V N 6.001 125.771 119.914 -0.240 0.000 2.483 163 V HA 0.539 4.659 4.120 0.001 0.000 0.297 163 V C -0.453 175.583 176.094 -0.098 0.000 1.027 163 V CA -0.317 61.891 62.300 -0.154 0.000 0.855 163 V CB 1.746 33.497 31.823 -0.120 0.000 0.995 163 V HN 0.689 nan 8.190 nan 0.000 0.424 164 I N 4.792 125.324 120.570 -0.063 0.000 2.406 164 I HA 0.550 4.721 4.170 0.001 0.000 0.290 164 I C -0.297 175.760 176.117 -0.101 0.000 0.999 164 I CA -0.538 60.756 61.300 -0.011 0.000 1.124 164 I CB 1.899 39.969 38.000 0.117 0.000 1.289 164 I HN 0.496 nan 8.210 nan 0.000 0.441 165 K N 5.438 125.658 120.400 -0.300 0.000 2.378 165 K HA 0.461 4.782 4.320 0.001 0.000 0.252 165 K C -1.919 174.404 176.600 -0.461 0.000 0.931 165 K CA -0.707 55.285 56.287 -0.492 0.000 0.794 165 K CB 2.231 34.257 32.500 -0.790 0.000 1.181 165 K HN 0.454 nan 8.250 nan 0.000 0.425 166 Y N 2.560 122.426 120.300 -0.722 0.000 2.338 166 Y HA 0.293 4.844 4.550 0.000 0.000 0.333 166 Y C -1.404 174.296 175.900 -0.333 0.000 0.968 166 Y CA -1.078 56.659 58.100 -0.605 0.000 1.123 166 Y CB 1.456 39.204 38.460 -1.187 0.000 1.165 166 Y HN 0.589 nan 8.280 nan 0.000 0.452 167 D N 4.639 124.606 120.400 -0.721 0.000 2.427 167 D HA 0.421 5.062 4.640 0.001 0.000 0.226 167 D C 0.629 176.499 176.300 -0.717 0.000 1.076 167 D CA 0.209 53.911 54.000 -0.497 0.000 0.849 167 D CB 1.648 42.316 40.800 -0.220 0.000 1.052 167 D HN 0.725 nan 8.370 nan 0.000 0.515 168 A N 3.000 125.534 122.820 -0.476 0.000 1.940 168 A HA -0.177 4.143 4.320 0.001 0.000 0.219 168 A C 2.108 179.599 177.584 -0.155 0.000 1.176 168 A CA 2.035 53.927 52.037 -0.242 0.000 0.631 168 A CB -0.657 18.362 19.000 0.032 0.000 0.814 168 A HN 0.627 nan 8.150 nan 0.000 0.446 169 S N -0.553 115.068 115.700 -0.132 0.000 2.419 169 S HA -0.139 4.331 4.470 0.001 0.000 0.233 169 S C 1.672 176.213 174.600 -0.098 0.000 1.016 169 S CA 1.938 60.087 58.200 -0.085 0.000 0.974 169 S CB -0.919 62.240 63.200 -0.067 0.000 0.786 169 S HN 0.827 nan 8.310 nan 0.000 0.492 170 T N -2.287 112.178 114.554 -0.148 0.000 2.985 170 T HA 0.378 4.728 4.350 0.001 0.000 0.254 170 T C 0.497 175.120 174.700 -0.128 0.000 1.021 170 T CA -0.008 62.017 62.100 -0.125 0.000 0.957 170 T CB -0.404 68.384 68.868 -0.133 0.000 1.047 170 T HN 0.418 nan 8.240 nan 0.000 0.511 171 K N 0.606 120.880 120.400 -0.210 0.000 3.281 171 K HA -0.117 4.204 4.320 0.001 0.000 0.295 171 K C -0.543 176.016 176.600 -0.068 0.000 1.233 171 K CA 0.429 56.637 56.287 -0.132 0.000 0.866 171 K CB -2.089 30.429 32.500 0.030 0.000 1.265 171 K HN 0.547 nan 8.250 nan 0.000 0.482 172 I N 1.549 122.007 120.570 -0.186 0.000 2.365 172 I HA 0.164 4.334 4.170 0.001 0.000 0.291 172 I C 0.046 176.222 176.117 0.099 0.000 1.004 172 I CA -0.906 60.368 61.300 -0.044 0.000 1.311 172 I CB 0.847 38.768 38.000 -0.131 0.000 1.401 172 I HN -0.010 nan 8.210 nan 0.000 0.491 173 L N 8.475 129.855 121.223 0.263 0.000 2.294 173 L HA 0.411 4.751 4.340 0.001 0.000 0.283 173 L C -0.632 176.426 176.870 0.313 0.000 1.015 173 L CA 0.006 55.057 54.840 0.352 0.000 0.831 173 L CB 0.339 42.605 42.059 0.345 0.000 1.217 173 L HN 0.579 nan 8.230 nan 0.000 0.420 174 H N 3.243 122.345 119.070 0.054 0.000 2.495 174 H HA 0.780 5.337 4.556 0.001 0.000 0.348 174 H C -0.775 174.589 175.328 0.060 0.000 1.113 174 H CA -1.342 54.732 56.048 0.045 0.000 1.195 174 H CB 1.868 31.634 29.762 0.007 0.000 1.521 174 H HN 0.443 nan 8.280 nan 0.000 0.509 175 V N 2.016 122.026 119.914 0.160 0.000 2.709 175 V HA 0.673 4.793 4.120 0.001 0.000 0.308 175 V C -1.276 174.879 176.094 0.102 0.000 1.062 175 V CA -0.677 61.687 62.300 0.106 0.000 0.901 175 V CB 1.693 33.605 31.823 0.149 0.000 1.003 175 V HN 0.677 nan 8.190 nan 0.000 0.425 176 V N 6.325 126.270 119.914 0.052 0.000 2.540 176 V HA 0.631 4.751 4.120 0.001 0.000 0.302 176 V C -0.600 175.488 176.094 -0.011 0.000 1.035 176 V CA -0.543 61.777 62.300 0.033 0.000 0.873 176 V CB 1.494 33.312 31.823 -0.008 0.000 0.992 176 V HN 0.988 nan 8.190 nan 0.000 0.428 177 L N 6.140 127.368 121.223 0.009 0.000 2.349 177 L HA 0.844 5.184 4.340 0.001 0.000 0.278 177 L C -0.883 175.887 176.870 -0.166 0.000 0.996 177 L CA -0.052 54.711 54.840 -0.128 0.000 0.825 177 L CB 1.799 43.810 42.059 -0.079 0.000 1.243 177 L HN 0.453 nan 8.230 nan 0.000 0.412 178 V N 5.430 125.132 119.914 -0.352 0.000 2.656 178 V HA 0.477 4.598 4.120 0.001 0.000 0.307 178 V C -0.934 174.902 176.094 -0.430 0.000 1.051 178 V CA -0.314 61.828 62.300 -0.263 0.000 0.893 178 V CB 1.820 33.548 31.823 -0.159 0.000 0.999 178 V HN 0.537 nan 8.190 nan 0.000 0.426 179 F N 6.323 126.265 119.950 -0.015 0.000 2.307 179 F HA 0.407 4.935 4.527 0.000 0.000 0.369 179 F C -1.105 174.680 175.800 -0.025 0.000 1.076 179 F CA -2.279 55.703 58.000 -0.028 0.000 1.149 179 F CB 1.423 40.454 39.000 0.052 0.000 1.410 179 F HN 0.371 nan 8.300 nan 0.000 0.481 180 P HA -0.224 nan 4.420 nan 0.000 0.216 180 P C 1.462 178.799 177.300 0.061 0.000 1.154 180 P CA 1.535 64.659 63.100 0.040 0.000 0.865 180 P CB 0.320 32.019 31.700 -0.001 0.000 0.789 181 S N -0.356 115.392 115.700 0.080 0.000 2.399 181 S HA -0.028 4.442 4.470 0.001 0.000 0.231 181 S C 1.924 176.559 174.600 0.058 0.000 1.022 181 S CA 0.981 59.215 58.200 0.057 0.000 0.983 181 S CB -0.639 62.591 63.200 0.049 0.000 0.803 181 S HN 0.191 nan 8.310 nan 0.000 0.480 182 L N -0.236 121.043 121.223 0.094 0.000 2.556 182 L HA 0.302 4.642 4.340 0.001 0.000 0.226 182 L C 1.770 178.686 176.870 0.077 0.000 1.089 182 L CA 0.409 55.296 54.840 0.078 0.000 0.864 182 L CB -0.481 41.630 42.059 0.086 0.000 1.067 182 L HN 0.440 nan 8.230 nan 0.000 0.477 183 G N 1.277 110.127 108.800 0.084 0.000 2.155 183 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 183 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 183 G C 0.449 175.371 174.900 0.037 0.000 0.983 183 G CA 0.573 45.701 45.100 0.047 0.000 0.676 183 G HN 0.426 nan 8.290 nan 0.000 0.528 184 T N -0.955 113.654 114.554 0.092 0.000 2.910 184 T HA 0.695 5.046 4.350 0.001 0.000 0.293 184 T C 0.175 174.832 174.700 -0.071 0.000 1.015 184 T CA -0.443 61.665 62.100 0.013 0.000 1.094 184 T CB 2.200 71.156 68.868 0.147 0.000 0.968 184 T HN 0.576 nan 8.240 nan 0.000 0.521 185 I N 2.168 122.549 120.570 -0.315 0.000 2.499 185 I HA 0.403 4.573 4.170 0.001 0.000 0.288 185 I C -1.310 174.526 176.117 -0.468 0.000 1.048 185 I CA -1.130 60.014 61.300 -0.259 0.000 1.062 185 I CB 1.751 39.671 38.000 -0.134 0.000 1.238 185 I HN 0.651 nan 8.210 nan 0.000 0.426 186 Y N 3.105 123.442 120.300 0.061 0.000 2.409 186 Y HA 0.628 5.178 4.550 0.000 0.000 0.343 186 Y C 0.257 176.196 175.900 0.066 0.000 0.973 186 Y CA -0.780 57.377 58.100 0.095 0.000 1.064 186 Y CB 2.389 40.936 38.460 0.144 0.000 1.207 186 Y HN 0.397 nan 8.280 nan 0.000 0.452 187 T N 4.536 119.216 114.554 0.209 0.000 2.912 187 T HA 0.766 5.116 4.350 0.001 0.000 0.299 187 T C -1.654 173.137 174.700 0.151 0.000 1.052 187 T CA -0.525 61.663 62.100 0.148 0.000 0.996 187 T CB 0.894 69.818 68.868 0.093 0.000 1.070 187 T HN 0.674 nan 8.240 nan 0.000 0.465 188 I N 2.794 123.447 120.570 0.138 0.000 2.841 188 I HA 0.784 4.955 4.170 0.001 0.000 0.298 188 I C -1.595 174.596 176.117 0.125 0.000 1.304 188 I CA -0.615 60.759 61.300 0.125 0.000 1.019 188 I CB 1.830 39.907 38.000 0.127 0.000 1.282 188 I HN 0.905 nan 8.210 nan 0.000 0.432 189 A N 4.438 127.320 122.820 0.104 0.000 2.587 189 A HA 0.839 5.160 4.320 0.001 0.000 0.293 189 A C -1.888 175.747 177.584 0.085 0.000 1.087 189 A CA -0.364 51.738 52.037 0.107 0.000 0.692 189 A CB 2.012 21.052 19.000 0.068 0.000 1.291 189 A HN 0.678 nan 8.150 nan 0.000 0.407 190 D N -0.541 119.917 120.400 0.097 0.000 2.671 190 D HA 0.460 5.100 4.640 0.001 0.000 0.273 190 D C -1.472 174.884 176.300 0.094 0.000 1.264 190 D CA -0.288 53.760 54.000 0.081 0.000 0.788 190 D CB 1.261 42.112 40.800 0.085 0.000 1.324 190 D HN 0.456 nan 8.370 nan 0.000 0.424 191 I N 1.323 121.938 120.570 0.074 0.000 2.331 191 I HA 0.451 4.621 4.170 0.001 0.000 0.292 191 I C -0.457 175.723 176.117 0.106 0.000 0.998 191 I CA -0.652 60.697 61.300 0.082 0.000 1.267 191 I CB 1.425 39.450 38.000 0.041 0.000 1.386 191 I HN 0.041 nan 8.210 nan 0.000 0.476 192 V N 5.126 125.144 119.914 0.174 0.000 2.623 192 V HA 0.256 4.376 4.120 0.001 0.000 0.304 192 V C -0.680 175.527 176.094 0.188 0.000 1.054 192 V CA -0.673 61.720 62.300 0.155 0.000 0.882 192 V CB 2.222 34.137 31.823 0.153 0.000 1.002 192 V HN 0.606 nan 8.190 nan 0.000 0.424 193 D N 4.053 124.506 120.400 0.088 0.000 2.485 193 D HA 0.355 4.995 4.640 0.001 0.000 0.221 193 D C 1.103 177.396 176.300 -0.012 0.000 1.112 193 D CA -0.184 53.852 54.000 0.060 0.000 0.911 193 D CB 1.269 42.068 40.800 -0.002 0.000 1.019 193 D HN 0.459 nan 8.370 nan 0.000 0.516 194 L N 2.878 124.095 121.223 -0.010 0.000 2.043 194 L HA -0.191 4.149 4.340 0.001 0.000 0.212 194 L C 2.451 179.222 176.870 -0.166 0.000 1.075 194 L CA 1.087 55.886 54.840 -0.069 0.000 0.752 194 L CB -0.282 41.738 42.059 -0.065 0.000 0.891 194 L HN 0.354 nan 8.230 nan 0.000 0.432 195 K N -0.151 120.033 120.400 -0.359 0.000 2.152 195 K HA -0.260 4.060 4.320 0.001 0.000 0.206 195 K C 2.156 178.399 176.600 -0.594 0.000 1.048 195 K CA 1.447 57.186 56.287 -0.913 0.000 0.933 195 K CB 0.103 32.103 32.500 -0.834 0.000 0.721 195 K HN 0.133 nan 8.250 nan 0.000 0.447 196 Q N -0.362 119.268 119.800 -0.284 0.000 2.331 196 Q HA -0.036 4.305 4.340 0.001 0.000 0.203 196 Q C 1.684 177.639 176.000 -0.075 0.000 0.944 196 Q CA 0.968 56.676 55.803 -0.158 0.000 0.892 196 Q CB 0.679 29.355 28.738 -0.103 0.000 0.983 196 Q HN 0.350 nan 8.270 nan 0.000 0.482 197 V N -3.702 116.182 119.914 -0.051 0.000 3.570 197 V HA 0.388 4.508 4.120 0.001 0.000 0.257 197 V C 0.470 176.601 176.094 0.061 0.000 1.272 197 V CA 0.014 62.312 62.300 -0.003 0.000 1.079 197 V CB 0.216 32.026 31.823 -0.021 0.000 0.829 197 V HN 0.015 nan 8.190 nan 0.000 0.454 198 L N 1.887 123.174 121.223 0.106 0.000 2.319 198 L HA 0.640 4.980 4.340 0.001 0.000 0.267 198 L C -2.413 174.698 176.870 0.403 0.000 1.011 198 L CA -2.142 52.823 54.840 0.207 0.000 0.818 198 L CB 2.331 44.507 42.059 0.194 0.000 1.316 198 L HN 0.002 nan 8.230 nan 0.000 0.432 199 P HA 0.135 nan 4.420 nan 0.000 0.276 199 P C -0.202 177.205 177.300 0.179 0.000 1.261 199 P CA -0.355 62.914 63.100 0.281 0.000 0.800 199 P CB 0.916 32.681 31.700 0.108 0.000 1.066 200 E N -0.490 119.512 120.200 -0.329 0.000 2.118 200 E HA -0.063 4.287 4.350 0.001 0.000 0.195 200 E C 0.300 176.759 176.600 -0.235 0.000 0.992 200 E CA 1.177 57.143 56.400 -0.723 0.000 0.804 200 E CB -0.076 29.119 29.700 -0.843 0.000 0.741 200 E HN 0.336 nan 8.360 nan 0.000 0.458 201 S N 0.042 115.667 115.700 -0.125 0.000 2.472 201 S HA 0.454 4.924 4.470 0.001 0.000 0.303 201 S C -0.380 174.207 174.600 -0.020 0.000 1.099 201 S CA -0.822 57.344 58.200 -0.057 0.000 1.077 201 S CB 1.872 65.033 63.200 -0.066 0.000 1.031 201 S HN 0.155 nan 8.310 nan 0.000 0.487 202 V N 1.230 121.134 119.914 -0.017 0.000 3.165 202 V HA 0.688 4.809 4.120 0.001 0.000 0.309 202 V C -1.091 174.954 176.094 -0.082 0.000 1.267 202 V CA -1.169 61.109 62.300 -0.037 0.000 1.067 202 V CB 1.759 33.570 31.823 -0.019 0.000 1.082 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.499 118.117 118.700 -0.139 0.000 2.319 203 N HA 0.787 5.527 4.740 0.001 0.000 0.305 203 N C -1.091 174.199 175.510 -0.366 0.000 1.103 203 N CA -0.707 52.227 53.050 -0.194 0.000 0.815 203 N CB 2.462 40.837 38.487 -0.186 0.000 1.288 203 N HN 0.922 nan 8.380 nan 0.000 0.493 204 V N -1.230 118.463 119.914 -0.368 0.000 2.769 204 V HA 1.053 5.174 4.120 0.001 0.000 0.312 204 V C 0.346 176.134 176.094 -0.510 0.000 1.061 204 V CA -0.375 61.588 62.300 -0.561 0.000 0.931 204 V CB 1.036 32.600 31.823 -0.432 0.000 1.010 204 V HN 0.841 nan 8.190 nan 0.000 0.433 205 G N 1.899 110.067 108.800 -1.052 0.000 2.348 205 G HA2 0.579 4.539 3.960 0.001 0.000 0.296 205 G HA3 0.579 4.539 3.960 0.001 0.000 0.296 205 G C -1.952 172.255 174.900 -1.155 0.000 1.258 205 G CA -0.684 43.861 45.100 -0.925 0.000 0.868 205 G HN 0.749 nan 8.290 nan 0.000 0.488 206 F N -0.143 119.662 119.950 -0.241 0.000 2.598 206 F HA 0.883 5.410 4.527 0.001 0.000 0.327 206 F C 0.536 176.395 175.800 0.098 0.000 1.057 206 F CA -0.801 57.149 58.000 -0.084 0.000 0.957 206 F CB 2.593 41.405 39.000 -0.313 0.000 1.278 206 F HN 0.579 nan 8.300 nan 0.000 0.484 207 S N 0.507 116.312 115.700 0.175 0.000 2.537 207 S HA 0.901 5.371 4.470 0.001 0.000 0.271 207 S C -1.570 172.994 174.600 -0.060 0.000 1.148 207 S CA -0.231 57.963 58.200 -0.011 0.000 0.868 207 S CB 1.434 64.477 63.200 -0.261 0.000 1.115 207 S HN 1.184 nan 8.310 nan 0.000 0.461 208 A N 1.716 124.486 122.820 -0.084 0.000 2.609 208 A HA 1.021 5.342 4.320 0.001 0.000 0.291 208 A C -1.035 176.468 177.584 -0.134 0.000 1.096 208 A CA -0.184 51.735 52.037 -0.196 0.000 0.684 208 A CB 1.123 19.879 19.000 -0.408 0.000 1.282 208 A HN 1.885 nan 8.150 nan 0.000 0.412 209 A N -0.145 122.570 122.820 -0.176 0.000 2.594 209 A HA 0.906 5.227 4.320 0.001 0.000 0.295 209 A C -0.188 177.430 177.584 0.056 0.000 1.071 209 A CA 0.189 52.204 52.037 -0.036 0.000 0.685 209 A CB 0.991 19.980 19.000 -0.019 0.000 1.285 209 A HN 2.130 nan 8.150 nan 0.000 0.405 210 T N -1.022 113.598 114.554 0.110 0.000 2.919 210 T HA 0.725 5.075 4.350 0.001 0.000 0.282 210 T C 0.819 175.555 174.700 0.061 0.000 1.020 210 T CA -0.102 62.104 62.100 0.176 0.000 0.994 210 T CB 0.916 69.919 68.868 0.225 0.000 1.180 210 T HN 1.925 nan 8.240 nan 0.000 0.566 211 G N 0.282 109.136 108.800 0.090 0.000 2.257 211 G HA2 0.218 4.179 3.960 0.001 0.000 0.235 211 G HA3 0.218 4.179 3.960 0.001 0.000 0.235 211 G C -0.330 174.531 174.900 -0.066 0.000 1.225 211 G CA -0.094 45.012 45.100 0.009 0.000 0.878 211 G HN 0.931 nan 8.290 nan 0.000 0.505 212 D N 2.165 122.463 120.400 -0.170 0.000 2.302 212 D HA 0.315 4.955 4.640 0.001 0.000 0.248 212 D C -1.041 175.085 176.300 -0.289 0.000 1.094 212 D CA -1.610 52.249 54.000 -0.236 0.000 0.897 212 D CB 1.476 42.166 40.800 -0.184 0.000 1.200 212 D HN 0.056 nan 8.370 nan 0.000 0.429 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.148 178.354 177.300 -0.157 0.000 1.150 213 P CA 1.246 63.940 63.100 -0.677 0.000 0.843 213 P CB -0.001 31.289 31.700 -0.684 0.000 0.787 214 S N -1.238 114.390 115.700 -0.120 0.000 2.440 214 S HA -0.109 4.361 4.470 0.001 0.000 0.238 214 S C 2.149 176.762 174.600 0.022 0.000 1.010 214 S CA 1.368 59.549 58.200 -0.031 0.000 0.972 214 S CB -1.763 61.416 63.200 -0.035 0.000 0.774 214 S HN 0.243 nan 8.310 nan 0.000 0.501 215 G N 0.992 109.812 108.800 0.033 0.000 2.572 215 G HA2 0.088 4.049 3.960 0.001 0.000 0.216 215 G HA3 0.088 4.049 3.960 0.001 0.000 0.216 215 G C 0.529 175.531 174.900 0.171 0.000 1.133 215 G CA 0.019 45.170 45.100 0.085 0.000 0.791 215 G HN 0.564 nan 8.290 nan 0.000 0.538 216 K N -0.983 119.565 120.400 0.247 0.000 3.069 216 K HA -0.148 4.173 4.320 0.001 0.000 0.267 216 K C -0.559 176.147 176.600 0.178 0.000 1.082 216 K CA 0.771 57.218 56.287 0.266 0.000 0.782 216 K CB -0.860 31.723 32.500 0.139 0.000 1.230 216 K HN 0.327 nan 8.250 nan 0.000 0.488 217 Q N 0.120 120.058 119.800 0.231 0.000 2.337 217 Q HA 0.229 4.569 4.340 0.001 0.000 0.264 217 Q C 0.360 176.317 176.000 -0.070 0.000 1.007 217 Q CA -0.275 55.538 55.803 0.018 0.000 0.727 217 Q CB 1.490 30.251 28.738 0.038 0.000 1.256 217 Q HN 0.156 nan 8.270 nan 0.000 0.467 218 R N 0.804 121.006 120.500 -0.497 0.000 2.235 218 R HA -0.001 4.340 4.340 0.001 0.000 0.213 218 R C 0.777 176.856 176.300 -0.368 0.000 1.059 218 R CA 0.655 56.276 56.100 -0.798 0.000 0.997 218 R CB 0.390 30.068 30.300 -1.037 0.000 0.884 218 R HN 0.377 nan 8.270 nan 0.000 0.462 219 N N 0.764 119.292 118.700 -0.287 0.000 2.467 219 N HA -0.002 4.738 4.740 0.001 0.000 0.184 219 N C 0.015 175.607 175.510 0.137 0.000 1.106 219 N CA 0.378 53.326 53.050 -0.169 0.000 0.892 219 N CB 0.376 38.720 38.487 -0.237 0.000 0.969 219 N HN 0.090 nan 8.380 nan 0.000 0.454 220 A N 0.632 123.532 122.820 0.132 0.000 3.030 220 A HA 0.326 4.646 4.320 0.001 0.000 0.273 220 A C 0.508 178.244 177.584 0.252 0.000 1.841 220 A CA 0.192 52.373 52.037 0.240 0.000 1.479 220 A CB -0.502 18.648 19.000 0.250 0.000 1.048 220 A HN 0.079 nan 8.150 nan 0.000 0.612 221 T N 0.228 114.945 114.554 0.273 0.000 2.739 221 T HA 0.636 4.986 4.350 0.001 0.000 0.303 221 T C -1.456 173.329 174.700 0.140 0.000 1.389 221 T CA 0.040 62.286 62.100 0.242 0.000 1.001 221 T CB 1.286 70.329 68.868 0.290 0.000 1.436 221 T HN 0.890 nan 8.240 nan 0.000 0.500 222 E N -0.574 119.645 120.200 0.032 0.000 2.421 222 E HA 0.465 4.815 4.350 0.001 0.000 0.276 222 E C -1.336 175.100 176.600 -0.274 0.000 1.154 222 E CA -1.150 55.168 56.400 -0.135 0.000 0.883 222 E CB 0.379 29.996 29.700 -0.138 0.000 1.429 222 E HN 0.717 nan 8.360 nan 0.000 0.436 223 T N -1.598 112.773 114.554 -0.305 0.000 2.918 223 T HA 0.556 4.907 4.350 0.001 0.000 0.283 223 T C -0.519 173.876 174.700 -0.508 0.000 1.001 223 T CA -0.568 61.369 62.100 -0.271 0.000 1.041 223 T CB 0.712 69.514 68.868 -0.110 0.000 1.028 223 T HN 0.574 nan 8.240 nan 0.000 0.511 224 H N 0.164 119.251 119.070 0.028 0.000 2.651 224 H HA 0.364 4.920 4.556 0.001 0.000 0.252 224 H C -1.188 174.122 175.328 -0.030 0.000 1.365 224 H CA -0.820 55.227 56.048 -0.000 0.000 1.539 224 H CB 0.371 30.123 29.762 -0.016 0.000 1.621 224 H HN 0.553 nan 8.280 nan 0.000 0.526 225 D N 2.472 122.919 120.400 0.078 0.000 2.168 225 D HA 0.240 4.880 4.640 0.001 0.000 0.246 225 D C 0.165 176.494 176.300 0.049 0.000 1.050 225 D CA -0.470 53.553 54.000 0.038 0.000 0.857 225 D CB 2.097 42.930 40.800 0.055 0.000 1.169 225 D HN 0.306 nan 8.370 nan 0.000 0.453 226 I N 3.027 123.555 120.570 -0.071 0.000 2.339 226 I HA 0.077 4.248 4.170 0.001 0.000 0.290 226 I C 1.029 177.291 176.117 0.241 0.000 0.994 226 I CA -0.505 60.755 61.300 -0.066 0.000 1.191 226 I CB 1.596 39.267 38.000 -0.549 0.000 1.343 226 I HN 0.209 nan 8.210 nan 0.000 0.458 227 L N 4.037 125.441 121.223 0.302 0.000 2.253 227 L HA 0.143 4.483 4.340 0.001 0.000 0.205 227 L C 0.999 178.045 176.870 0.293 0.000 1.078 227 L CA 0.958 55.982 54.840 0.306 0.000 0.805 227 L CB -0.939 41.217 42.059 0.160 0.000 0.963 227 L HN 0.737 nan 8.230 nan 0.000 0.459 228 S N -2.949 112.940 115.700 0.315 0.000 2.596 228 S HA 0.586 5.056 4.470 0.001 0.000 0.270 228 S C -1.966 172.969 174.600 0.558 0.000 1.155 228 S CA -0.689 57.638 58.200 0.212 0.000 0.827 228 S CB 2.650 65.938 63.200 0.146 0.000 1.130 228 S HN 0.135 nan 8.310 nan 0.000 0.467 229 W N 1.947 123.456 121.300 0.347 0.000 3.775 229 W HA 0.620 5.280 4.660 0.000 0.000 0.315 229 W C -1.463 175.340 176.519 0.473 0.000 1.169 229 W CA -0.366 57.316 57.345 0.562 0.000 1.266 229 W CB 1.350 31.315 29.460 0.842 0.000 1.269 229 W HN 1.206 nan 8.180 nan 0.000 0.471 230 S N 4.747 120.647 115.700 0.332 0.000 2.542 230 S HA 0.889 5.359 4.470 0.001 0.000 0.293 230 S C -1.555 172.867 174.600 -0.297 0.000 1.089 230 S CA -0.603 57.520 58.200 -0.128 0.000 0.961 230 S CB 2.611 65.779 63.200 -0.055 0.000 1.062 230 S HN 0.604 nan 8.310 nan 0.000 0.483 231 F N 1.103 120.463 119.950 -0.983 0.000 2.591 231 F HA 0.742 5.270 4.527 0.000 0.000 0.309 231 F C -0.748 174.609 175.800 -0.738 0.000 1.098 231 F CA -0.107 57.346 58.000 -0.913 0.000 0.937 231 F CB 2.162 40.259 39.000 -1.505 0.000 1.250 231 F HN 0.814 nan 8.300 nan 0.000 0.447 232 S N 3.784 118.849 115.700 -1.058 0.000 2.546 232 S HA 0.913 5.383 4.470 0.001 0.000 0.272 232 S C -1.620 172.599 174.600 -0.635 0.000 1.140 232 S CA -0.110 57.715 58.200 -0.624 0.000 0.920 232 S CB 1.320 64.308 63.200 -0.354 0.000 1.083 232 S HN 1.243 nan 8.310 nan 0.000 0.476 233 A N 2.748 125.409 122.820 -0.266 0.000 2.486 233 A HA 0.842 5.163 4.320 0.001 0.000 0.300 233 A C -0.924 176.687 177.584 0.045 0.000 1.048 233 A CA -0.626 51.389 52.037 -0.037 0.000 0.696 233 A CB 1.947 21.034 19.000 0.145 0.000 1.278 233 A HN 0.695 nan 8.150 nan 0.000 0.405 234 S N 1.455 117.205 115.700 0.082 0.000 2.605 234 S HA 0.529 4.999 4.470 0.001 0.000 0.308 234 S C -0.998 173.666 174.600 0.108 0.000 1.113 234 S CA -0.364 57.879 58.200 0.072 0.000 1.049 234 S CB 1.096 64.318 63.200 0.036 0.000 1.001 234 S HN 0.634 nan 8.310 nan 0.000 0.480 235 L N 6.351 127.637 121.223 0.104 0.000 2.335 235 L HA 0.367 4.707 4.340 0.001 0.000 0.268 235 L C -1.369 175.553 176.870 0.087 0.000 1.037 235 L CA -2.189 52.722 54.840 0.118 0.000 0.895 235 L CB 1.588 43.721 42.059 0.124 0.000 1.266 235 L HN 0.487 nan 8.230 nan 0.000 0.439 236 P HA -0.108 nan 4.420 nan 0.000 0.216 236 P C 0.865 178.201 177.300 0.059 0.000 1.150 236 P CA 0.623 63.758 63.100 0.058 0.000 0.837 236 P CB 0.257 31.987 31.700 0.051 0.000 0.786 237 G N 0.000 108.846 108.800 0.077 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 45.145 45.100 0.074 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925