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 1kzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLELFDVSYE ELQTTXXXXX XXXXXXXFSD RLGWEVICSQ GMESDEFDGP DATA SEQUENCE GTRYILGICE GQLVCSVRFT SLDRPNMITH TFQHCFSDVT LPAYGTESSR DATA SEQUENCE FFVDKARARA LLGEHYPISQ VLFLAMVNWA QNNAYGNIYT IVSRAMLKIL DATA SEQUENCE TRSGWQIKVI KEAFLTEKER IYLLTLPAGQ DDKQQLGGDV VSRTGCPPVA DATA SEQUENCE VTTWPLTLPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 1.764 122.966 121.223 -0.035 0.000 2.280 2 L HA 0.656 4.997 4.340 0.002 0.000 0.287 2 L C -1.034 175.857 176.870 0.035 0.000 1.023 2 L CA 0.404 55.226 54.840 -0.030 0.000 0.819 2 L CB 1.439 43.443 42.059 -0.091 0.000 1.212 2 L HN 0.773 nan 8.230 nan 0.000 0.420 3 E N 4.646 124.894 120.200 0.080 0.000 2.156 3 E HA 0.533 4.884 4.350 0.002 0.000 0.279 3 E C -1.359 175.359 176.600 0.197 0.000 0.965 3 E CA -0.222 56.271 56.400 0.154 0.000 0.789 3 E CB 1.160 30.998 29.700 0.230 0.000 1.098 3 E HN 0.482 nan 8.360 nan 0.000 0.397 4 L N 6.124 127.434 121.223 0.146 0.000 2.343 4 L HA 0.559 4.900 4.340 0.002 0.000 0.278 4 L C -0.834 176.016 176.870 -0.033 0.000 0.996 4 L CA -0.675 54.219 54.840 0.091 0.000 0.831 4 L CB -0.138 42.044 42.059 0.205 0.000 1.232 4 L HN 0.581 nan 8.230 nan 0.000 0.413 5 F N 0.872 120.804 119.950 -0.031 0.000 2.715 5 F HA 0.711 5.239 4.527 0.002 0.000 0.318 5 F C -0.884 175.123 175.800 0.344 0.000 1.141 5 F CA -1.148 56.776 58.000 -0.127 0.000 0.950 5 F CB 1.351 40.268 39.000 -0.138 0.000 1.374 5 F HN 0.411 nan 8.300 nan 0.000 0.477 6 D N 0.949 121.755 120.400 0.677 0.000 2.269 6 D HA 0.572 5.213 4.640 0.002 0.000 0.244 6 D C -0.977 175.663 176.300 0.567 0.000 0.992 6 D CA -0.628 53.725 54.000 0.589 0.000 0.894 6 D CB 2.364 43.624 40.800 0.768 0.000 1.248 6 D HN 0.882 nan 8.370 nan 0.000 0.468 7 V N -1.708 118.492 119.914 0.477 0.000 2.925 7 V HA 0.734 4.855 4.120 0.002 0.000 0.311 7 V C -0.081 176.296 176.094 0.472 0.000 1.104 7 V CA -0.853 61.725 62.300 0.463 0.000 0.954 7 V CB 1.219 33.335 31.823 0.488 0.000 1.022 7 V HN 0.822 nan 8.190 nan 0.000 0.427 8 S N 2.362 118.302 115.700 0.400 0.000 2.672 8 S HA 0.447 4.918 4.470 0.002 0.000 0.276 8 S C 0.678 175.554 174.600 0.460 0.000 1.207 8 S CA 0.093 58.536 58.200 0.405 0.000 1.002 8 S CB 1.072 64.458 63.200 0.311 0.000 0.998 8 S HN 1.220 nan 8.310 nan 0.000 0.542 9 Y N 1.620 122.150 120.300 0.384 0.000 2.165 9 Y HA -0.149 4.402 4.550 0.002 0.000 0.286 9 Y C 2.039 178.081 175.900 0.237 0.000 1.155 9 Y CA 2.427 60.753 58.100 0.376 0.000 1.164 9 Y CB -0.571 38.067 38.460 0.297 0.000 0.978 9 Y HN 0.830 nan 8.280 nan 0.000 0.513 10 E N 0.435 120.810 120.200 0.292 0.000 2.085 10 E HA -0.204 4.147 4.350 0.002 0.000 0.194 10 E C 2.027 178.675 176.600 0.080 0.000 0.994 10 E CA 1.896 58.392 56.400 0.159 0.000 0.801 10 E CB -0.222 29.597 29.700 0.198 0.000 0.743 10 E HN 0.647 nan 8.360 nan 0.000 0.453 11 E N 0.132 120.410 120.200 0.131 0.000 2.150 11 E HA -0.105 4.246 4.350 0.002 0.000 0.193 11 E C 1.961 178.631 176.600 0.117 0.000 0.985 11 E CA 0.588 57.052 56.400 0.106 0.000 0.814 11 E CB -0.080 29.704 29.700 0.139 0.000 0.752 11 E HN 0.246 nan 8.360 nan 0.000 0.466 12 L N 0.754 122.058 121.223 0.136 0.000 2.275 12 L HA -0.171 4.170 4.340 0.002 0.000 0.215 12 L C 2.349 179.228 176.870 0.014 0.000 1.119 12 L CA 0.672 55.605 54.840 0.156 0.000 0.790 12 L CB -0.057 42.003 42.059 0.002 0.000 0.919 12 L HN 0.136 nan 8.230 nan 0.000 0.443 13 Q N -1.021 118.713 119.800 -0.111 0.000 2.389 13 Q HA 0.040 4.381 4.340 0.002 0.000 0.201 13 Q C 2.385 178.370 176.000 -0.025 0.000 0.956 13 Q CA 1.690 57.416 55.803 -0.129 0.000 0.871 13 Q CB -0.808 27.768 28.738 -0.269 0.000 0.990 13 Q HN 0.461 nan 8.270 nan 0.000 0.554 14 T N 0.631 115.182 114.554 -0.006 0.000 2.918 14 T HA -0.037 4.314 4.350 0.002 0.000 0.271 14 T C 1.076 175.782 174.700 0.010 0.000 1.104 14 T CA 1.944 64.052 62.100 0.014 0.000 1.114 14 T CB -0.438 68.446 68.868 0.027 0.000 0.855 14 T HN 0.438 nan 8.240 nan 0.000 0.518 29 S N 0.956 116.665 115.700 0.015 0.000 2.555 29 S HA 0.036 4.507 4.470 0.002 0.000 0.230 29 S C 0.975 175.599 174.600 0.040 0.000 0.978 29 S CA 1.433 59.648 58.200 0.024 0.000 0.934 29 S CB -0.661 62.550 63.200 0.017 0.000 0.766 29 S HN 0.681 nan 8.310 nan 0.000 0.533 30 D N 2.079 122.498 120.400 0.031 0.000 2.084 30 D HA 0.005 4.646 4.640 0.002 0.000 0.199 30 D C 2.604 178.955 176.300 0.086 0.000 0.981 30 D CA 1.610 55.632 54.000 0.037 0.000 0.841 30 D CB -0.557 40.239 40.800 -0.007 0.000 0.997 30 D HN 0.344 nan 8.370 nan 0.000 0.454 31 R N 0.636 121.177 120.500 0.069 0.000 2.083 31 R HA -0.088 4.253 4.340 0.002 0.000 0.237 31 R C 2.202 178.587 176.300 0.143 0.000 1.137 31 R CA 1.714 57.881 56.100 0.112 0.000 0.951 31 R CB -1.729 28.611 30.300 0.066 0.000 0.851 31 R HN 0.273 nan 8.270 nan 0.000 0.434 32 L N 0.233 121.509 121.223 0.089 0.000 1.989 32 L HA 0.024 4.365 4.340 0.002 0.000 0.211 32 L C 2.712 179.632 176.870 0.084 0.000 1.071 32 L CA 2.635 57.516 54.840 0.068 0.000 0.749 32 L CB -1.067 41.017 42.059 0.042 0.000 0.890 32 L HN 0.407 nan 8.230 nan 0.000 0.431 33 G N -1.158 107.705 108.800 0.105 0.000 2.440 33 G HA2 -0.347 3.614 3.960 0.002 0.000 0.218 33 G HA3 -0.347 3.614 3.960 0.002 0.000 0.218 33 G C 1.535 176.540 174.900 0.175 0.000 1.154 33 G CA 0.779 45.951 45.100 0.119 0.000 0.767 33 G HN 0.670 nan 8.290 nan 0.000 0.552 34 W N 1.025 122.328 121.300 0.004 0.000 2.388 34 W HA -0.073 4.588 4.660 0.001 0.000 0.294 34 W C 2.301 178.813 176.519 -0.013 0.000 1.212 34 W CA 1.365 58.712 57.345 0.004 0.000 1.271 34 W CB 0.190 29.651 29.460 0.001 0.000 1.126 34 W HN 0.314 nan 8.180 nan 0.000 0.535 35 E N 0.407 120.622 120.200 0.025 0.000 2.106 35 E HA -0.156 4.196 4.350 0.002 0.000 0.192 35 E C 1.961 178.478 176.600 -0.137 0.000 0.984 35 E CA 1.558 57.903 56.400 -0.091 0.000 0.806 35 E CB -0.664 29.031 29.700 -0.009 0.000 0.750 35 E HN 0.061 nan 8.360 nan 0.000 0.458 36 V N 0.642 120.507 119.914 -0.081 0.000 2.358 36 V HA -0.220 3.901 4.120 0.002 0.000 0.246 36 V C 2.375 178.385 176.094 -0.139 0.000 1.047 36 V CA 1.650 63.901 62.300 -0.082 0.000 1.035 36 V CB -0.411 31.392 31.823 -0.033 0.000 0.658 36 V HN 0.290 nan 8.190 nan 0.000 0.452 37 I N -0.555 119.903 120.570 -0.186 0.000 2.163 37 I HA -0.299 3.873 4.170 0.002 0.000 0.243 37 I C 2.577 178.459 176.117 -0.391 0.000 1.085 37 I CA 1.714 62.853 61.300 -0.268 0.000 1.347 37 I CB -0.497 37.302 38.000 -0.335 0.000 1.044 37 I HN 0.348 nan 8.210 nan 0.000 0.408 38 C N 0.294 119.274 119.300 -0.532 0.000 2.425 38 C HA -0.142 4.319 4.460 0.002 0.000 0.277 38 C C 3.256 178.061 174.990 -0.308 0.000 1.280 38 C CA 1.358 60.083 59.018 -0.489 0.000 1.744 38 C CB -1.205 26.222 27.740 -0.522 0.000 1.989 38 C HN 0.664 nan 8.230 nan 0.000 0.491 39 S N 0.377 115.937 115.700 -0.234 0.000 2.474 39 S HA -0.147 4.324 4.470 0.002 0.000 0.235 39 S C 1.446 175.950 174.600 -0.160 0.000 0.997 39 S CA 1.135 59.236 58.200 -0.165 0.000 0.949 39 S CB -0.535 62.595 63.200 -0.116 0.000 0.766 39 S HN 0.796 nan 8.310 nan 0.000 0.517 40 Q N 0.641 120.331 119.800 -0.184 0.000 2.319 40 Q HA 0.315 4.657 4.340 0.002 0.000 0.202 40 Q C 0.945 176.767 176.000 -0.297 0.000 0.896 40 Q CA 0.070 55.773 55.803 -0.166 0.000 0.942 40 Q CB 0.571 29.256 28.738 -0.088 0.000 1.083 40 Q HN 0.647 nan 8.270 nan 0.000 0.510 41 G N 0.437 109.034 108.800 -0.338 0.000 2.528 41 G HA2 0.349 4.310 3.960 0.002 0.000 0.289 41 G HA3 0.349 4.310 3.960 0.002 0.000 0.289 41 G C -0.007 174.640 174.900 -0.421 0.000 1.192 41 G CA -0.652 44.183 45.100 -0.442 0.000 0.921 41 G HN -0.019 nan 8.290 nan 0.000 0.512 42 M N 1.014 120.349 119.600 -0.442 0.000 2.238 42 M HA 0.106 4.587 4.480 0.002 0.000 0.350 42 M C 0.533 176.736 176.300 -0.163 0.000 1.321 42 M CA 0.429 55.557 55.300 -0.288 0.000 1.097 42 M CB 0.256 32.734 32.600 -0.205 0.000 1.713 42 M HN 0.521 nan 8.290 nan 0.000 0.455 43 E N 1.538 121.670 120.200 -0.113 0.000 2.414 43 E HA 0.099 4.450 4.350 0.002 0.000 0.263 43 E C 0.001 176.587 176.600 -0.023 0.000 1.000 43 E CA -0.103 56.256 56.400 -0.069 0.000 0.914 43 E CB 0.645 30.314 29.700 -0.052 0.000 0.948 43 E HN 0.549 nan 8.360 nan 0.000 0.444 44 S N 2.274 117.972 115.700 -0.004 0.000 2.563 44 S HA -0.003 4.468 4.470 0.002 0.000 0.269 44 S C 0.074 174.686 174.600 0.019 0.000 1.364 44 S CA 0.017 58.240 58.200 0.038 0.000 1.010 44 S CB 0.299 63.533 63.200 0.057 0.000 0.877 44 S HN 0.610 nan 8.310 nan 0.000 0.549 45 D N -0.372 120.040 120.400 0.019 0.000 2.867 45 D HA 0.324 4.965 4.640 0.002 0.000 0.308 45 D C 0.109 176.305 176.300 -0.173 0.000 1.202 45 D CA -0.694 53.276 54.000 -0.050 0.000 1.035 45 D CB -0.253 40.553 40.800 0.011 0.000 1.427 45 D HN 0.235 nan 8.370 nan 0.000 0.570 46 E N -0.860 119.086 120.200 -0.423 0.000 2.267 46 E HA 0.015 4.367 4.350 0.002 0.000 0.197 46 E C 0.904 177.095 176.600 -0.681 0.000 0.998 46 E CA 1.161 57.171 56.400 -0.650 0.000 0.830 46 E CB -0.471 28.642 29.700 -0.978 0.000 0.751 46 E HN 0.465 nan 8.360 nan 0.000 0.491 47 F N 0.383 120.289 119.950 -0.073 0.000 2.727 47 F HA 0.150 4.679 4.527 0.003 0.000 0.302 47 F C 0.361 176.099 175.800 -0.105 0.000 1.097 47 F CA -0.290 57.648 58.000 -0.102 0.000 1.330 47 F CB 0.426 39.371 39.000 -0.091 0.000 1.084 47 F HN -0.231 nan 8.300 nan 0.000 0.578 48 D N 1.674 122.098 120.400 0.040 0.000 2.374 48 D HA 0.427 5.068 4.640 0.002 0.000 0.240 48 D C 0.506 176.568 176.300 -0.396 0.000 1.229 48 D CA 0.521 54.548 54.000 0.046 0.000 0.895 48 D CB 1.082 42.035 40.800 0.255 0.000 1.046 48 D HN 0.365 nan 8.370 nan 0.000 0.498 49 G N 2.179 110.514 108.800 -0.775 0.000 2.548 49 G HA2 0.341 4.303 3.960 0.002 0.000 0.301 49 G HA3 0.341 4.303 3.960 0.002 0.000 0.301 49 G C -3.089 171.331 174.900 -0.800 0.000 1.349 49 G CA -1.015 43.255 45.100 -1.384 0.000 0.792 49 G HN 0.022 nan 8.290 nan 0.000 0.481 50 P HA 0.255 nan 4.420 nan 0.000 0.260 50 P C 0.994 178.312 177.300 0.029 0.000 1.172 50 P CA 2.302 65.425 63.100 0.037 0.000 0.760 50 P CB 0.778 32.523 31.700 0.076 0.000 0.773 51 G N 1.937 110.803 108.800 0.111 0.000 2.339 51 G HA2 -0.193 3.768 3.960 0.002 0.000 0.209 51 G HA3 -0.193 3.768 3.960 0.002 0.000 0.209 51 G C 0.302 175.264 174.900 0.103 0.000 1.015 51 G CA -0.150 45.012 45.100 0.104 0.000 0.635 51 G HN 0.560 nan 8.290 nan 0.000 0.499 52 T N 3.078 117.663 114.554 0.050 0.000 2.930 52 T HA 0.558 4.910 4.350 0.002 0.000 0.306 52 T C 0.430 175.111 174.700 -0.032 0.000 1.045 52 T CA 0.326 62.402 62.100 -0.041 0.000 1.134 52 T CB 0.983 69.783 68.868 -0.113 0.000 0.961 52 T HN 0.480 nan 8.240 nan 0.000 0.545 53 R N 1.264 121.664 120.500 -0.167 0.000 2.795 53 R HA 0.551 4.892 4.340 0.002 0.000 0.275 53 R C -1.534 174.554 176.300 -0.353 0.000 0.981 53 R CA -0.850 55.225 56.100 -0.043 0.000 0.917 53 R CB 1.859 32.310 30.300 0.251 0.000 1.202 53 R HN 0.580 nan 8.270 nan 0.000 0.469 54 Y N 0.645 121.034 120.300 0.149 0.000 2.477 54 Y HA 0.478 5.029 4.550 0.002 0.000 0.347 54 Y C 0.044 175.971 175.900 0.044 0.000 0.981 54 Y CA -0.807 57.331 58.100 0.062 0.000 1.033 54 Y CB 1.690 40.180 38.460 0.050 0.000 1.245 54 Y HN 0.296 nan 8.280 nan 0.000 0.455 55 I N 4.503 125.156 120.570 0.139 0.000 2.331 55 I HA 0.345 4.517 4.170 0.002 0.000 0.292 55 I C -0.787 175.333 176.117 0.005 0.000 0.998 55 I CA -0.459 60.911 61.300 0.116 0.000 1.267 55 I CB 0.869 38.970 38.000 0.167 0.000 1.386 55 I HN 0.394 nan 8.210 nan 0.000 0.476 56 L N 5.781 126.884 121.223 -0.200 0.000 2.329 56 L HA 0.631 4.972 4.340 0.002 0.000 0.279 56 L C 0.335 177.026 176.870 -0.299 0.000 1.014 56 L CA -0.690 53.976 54.840 -0.291 0.000 0.814 56 L CB 1.803 43.599 42.059 -0.438 0.000 1.257 56 L HN 0.616 nan 8.230 nan 0.000 0.424 57 G N 3.978 112.702 108.800 -0.127 0.000 2.468 57 G HA2 0.711 4.672 3.960 0.002 0.000 0.315 57 G HA3 0.711 4.672 3.960 0.002 0.000 0.315 57 G C -0.809 174.076 174.900 -0.025 0.000 1.203 57 G CA -0.243 44.823 45.100 -0.056 0.000 0.962 57 G HN 0.416 nan 8.290 nan 0.000 0.476 58 I N 1.026 121.619 120.570 0.039 0.000 2.608 58 I HA 0.495 4.666 4.170 0.002 0.000 0.295 58 I C -0.747 175.409 176.117 0.064 0.000 1.049 58 I CA -0.840 60.509 61.300 0.082 0.000 1.063 58 I CB 2.663 40.788 38.000 0.207 0.000 1.248 58 I HN 0.475 nan 8.210 nan 0.000 0.424 59 C N 5.518 124.835 119.300 0.029 0.000 2.642 59 C HA 0.401 4.862 4.460 0.002 0.000 0.344 59 C C -0.230 174.764 174.990 0.007 0.000 1.110 59 C CA -0.280 58.738 59.018 0.000 0.000 1.298 59 C CB 0.574 28.282 27.740 -0.054 0.000 1.827 59 C HN 0.945 nan 8.230 nan 0.000 0.467 60 E N 3.227 123.434 120.200 0.012 0.000 2.360 60 E HA -0.207 4.144 4.350 0.002 0.000 0.238 60 E C 0.989 177.605 176.600 0.026 0.000 1.186 60 E CA 1.603 58.010 56.400 0.012 0.000 0.719 60 E CB -1.592 28.105 29.700 -0.004 0.000 1.236 60 E HN 2.036 nan 8.360 nan 0.000 0.386 61 G N -0.121 108.709 108.800 0.051 0.000 2.168 61 G HA2 -0.355 3.606 3.960 0.002 0.000 0.257 61 G HA3 -0.355 3.606 3.960 0.002 0.000 0.257 61 G C 0.129 175.061 174.900 0.053 0.000 0.997 61 G CA 0.969 46.111 45.100 0.069 0.000 0.708 61 G HN 0.368 nan 8.290 nan 0.000 0.520 62 Q N -1.268 118.555 119.800 0.038 0.000 2.394 62 Q HA 0.640 4.981 4.340 0.002 0.000 0.273 62 Q C -0.755 175.257 176.000 0.019 0.000 1.089 62 Q CA -1.158 54.656 55.803 0.017 0.000 0.812 62 Q CB 2.415 31.155 28.738 0.003 0.000 1.353 62 Q HN 0.243 nan 8.270 nan 0.000 0.438 63 L N 3.013 124.243 121.223 0.012 0.000 2.278 63 L HA 0.116 4.457 4.340 0.002 0.000 0.287 63 L C 0.373 177.279 176.870 0.060 0.000 1.072 63 L CA 0.311 55.168 54.840 0.029 0.000 0.819 63 L CB 0.968 43.034 42.059 0.012 0.000 1.176 63 L HN 0.673 nan 8.230 nan 0.000 0.435 64 V N 1.709 121.626 119.914 0.006 0.000 3.431 64 V HA 0.286 4.407 4.120 0.002 0.000 0.253 64 V C 0.562 176.560 176.094 -0.160 0.000 1.184 64 V CA 0.514 62.773 62.300 -0.069 0.000 1.104 64 V CB -0.722 31.043 31.823 -0.097 0.000 0.799 64 V HN 0.888 nan 8.190 nan 0.000 0.462 65 C N -0.537 118.718 119.300 -0.076 0.000 3.292 65 C HA 0.904 5.365 4.460 0.002 0.000 0.338 65 C C -0.607 174.384 174.990 0.001 0.000 1.323 65 C CA -0.007 58.919 59.018 -0.153 0.000 1.232 65 C CB 1.071 28.643 27.740 -0.280 0.000 1.517 65 C HN 1.185 nan 8.230 nan 0.000 0.470 66 S N 0.064 115.750 115.700 -0.023 0.000 2.595 66 S HA 0.835 5.306 4.470 0.002 0.000 0.270 66 S C -1.653 172.888 174.600 -0.100 0.000 1.145 66 S CA -0.133 58.057 58.200 -0.016 0.000 0.825 66 S CB 1.098 64.325 63.200 0.046 0.000 1.107 66 S HN 2.675 nan 8.310 nan 0.000 0.461 67 V N 0.696 120.572 119.914 -0.064 0.000 3.120 67 V HA 0.770 4.891 4.120 0.002 0.000 0.303 67 V C -1.347 174.628 176.094 -0.200 0.000 1.238 67 V CA -0.692 61.528 62.300 -0.133 0.000 1.008 67 V CB 2.209 33.943 31.823 -0.149 0.000 1.064 67 V HN 1.214 nan 8.190 nan 0.000 0.434 68 R N 3.694 124.011 120.500 -0.306 0.000 2.514 68 R HA 0.686 5.027 4.340 0.002 0.000 0.301 68 R C -1.933 173.973 176.300 -0.657 0.000 0.962 68 R CA -0.417 55.454 56.100 -0.381 0.000 0.882 68 R CB 1.517 31.706 30.300 -0.185 0.000 1.143 68 R HN 0.615 nan 8.270 nan 0.000 0.452 69 F N 1.314 121.026 119.950 -0.396 0.000 2.482 69 F HA 0.393 4.920 4.527 0.000 0.000 0.331 69 F C -0.115 175.546 175.800 -0.232 0.000 1.115 69 F CA -0.488 57.314 58.000 -0.331 0.000 0.955 69 F CB 2.696 41.400 39.000 -0.495 0.000 1.136 69 F HN 0.336 nan 8.300 nan 0.000 0.452 70 T N 1.548 116.097 114.554 -0.008 0.000 2.848 70 T HA 0.326 4.677 4.350 0.002 0.000 0.285 70 T C -0.401 174.277 174.700 -0.037 0.000 0.995 70 T CA -0.867 61.208 62.100 -0.042 0.000 0.970 70 T CB 1.482 70.276 68.868 -0.124 0.000 0.976 70 T HN 0.436 nan 8.240 nan 0.000 0.441 71 S N 2.425 118.120 115.700 -0.009 0.000 2.560 71 S HA 0.124 4.595 4.470 0.002 0.000 0.284 71 S C 1.674 176.227 174.600 -0.078 0.000 1.327 71 S CA -0.592 57.588 58.200 -0.034 0.000 1.055 71 S CB 0.269 63.488 63.200 0.030 0.000 0.868 71 S HN 0.557 nan 8.310 nan 0.000 0.506 72 L N 1.621 122.770 121.223 -0.123 0.000 2.275 72 L HA -0.142 4.199 4.340 0.002 0.000 0.215 72 L C 1.666 178.493 176.870 -0.072 0.000 1.119 72 L CA 1.057 55.815 54.840 -0.137 0.000 0.790 72 L CB -0.559 41.374 42.059 -0.209 0.000 0.919 72 L HN 0.698 nan 8.230 nan 0.000 0.443 73 D N -1.798 118.584 120.400 -0.029 0.000 2.349 73 D HA -0.037 4.604 4.640 0.002 0.000 0.224 73 D C 0.852 177.164 176.300 0.021 0.000 1.029 73 D CA 0.213 54.220 54.000 0.010 0.000 0.879 73 D CB 0.157 40.982 40.800 0.042 0.000 0.906 73 D HN -0.020 nan 8.370 nan 0.000 0.528 74 R N 0.316 120.816 120.500 0.000 0.000 2.720 74 R HA 0.491 4.832 4.340 0.002 0.000 0.272 74 R C -2.596 173.685 176.300 -0.031 0.000 0.991 74 R CA -2.819 53.281 56.100 0.001 0.000 1.010 74 R CB -0.072 30.228 30.300 0.000 0.000 1.141 74 R HN -0.039 nan 8.270 nan 0.000 0.494 75 P HA 0.009 nan 4.420 nan 0.000 0.262 75 P C -0.660 176.511 177.300 -0.216 0.000 1.182 75 P CA 0.413 63.337 63.100 -0.295 0.000 0.761 75 P CB 0.400 31.838 31.700 -0.437 0.000 0.795 76 N N 1.059 119.499 118.700 -0.432 0.000 3.039 76 N HA 0.322 5.064 4.740 0.002 0.000 0.257 76 N C 0.350 175.347 175.510 -0.857 0.000 1.497 76 N CA -0.877 51.602 53.050 -0.952 0.000 0.861 76 N CB 0.271 38.492 38.487 -0.444 0.000 1.479 76 N HN 0.037 nan 8.380 nan 0.000 0.547 77 M N -0.159 118.980 119.600 -0.767 0.000 2.296 77 M HA 0.073 4.554 4.480 0.002 0.000 0.265 77 M C 1.140 177.504 176.300 0.107 0.000 1.064 77 M CA 1.421 56.590 55.300 -0.218 0.000 1.109 77 M CB -0.558 32.037 32.600 -0.007 0.000 1.396 77 M HN 0.524 nan 8.290 nan 0.000 0.430 78 I N -0.208 120.379 120.570 0.028 0.000 2.233 78 I HA -0.211 3.960 4.170 0.002 0.000 0.243 78 I C 2.637 178.855 176.117 0.168 0.000 1.093 78 I CA 1.704 63.075 61.300 0.118 0.000 1.380 78 I CB -0.607 37.366 38.000 -0.046 0.000 1.067 78 I HN 0.381 nan 8.210 nan 0.000 0.413 79 T N -2.997 111.629 114.554 0.119 0.000 3.054 79 T HA 0.005 4.356 4.350 0.002 0.000 0.259 79 T C 1.472 176.254 174.700 0.136 0.000 1.092 79 T CA 0.888 63.075 62.100 0.145 0.000 1.121 79 T CB -0.124 68.848 68.868 0.173 0.000 0.912 79 T HN 0.294 nan 8.240 nan 0.000 0.489 80 H N 0.938 120.056 119.070 0.080 0.000 2.329 80 H HA 0.325 4.882 4.556 0.002 0.000 0.285 80 H C 2.610 177.997 175.328 0.098 0.000 1.062 80 H CA 1.418 57.546 56.048 0.134 0.000 1.511 80 H CB -0.462 29.469 29.762 0.282 0.000 1.471 80 H HN 0.167 nan 8.280 nan 0.000 0.613 81 T N 0.671 115.360 114.554 0.225 0.000 2.665 81 T HA -0.174 4.177 4.350 0.002 0.000 0.268 81 T C 0.726 175.208 174.700 -0.363 0.000 1.035 81 T CA 1.632 63.652 62.100 -0.133 0.000 1.151 81 T CB -0.377 68.303 68.868 -0.314 0.000 0.862 81 T HN 0.149 nan 8.240 nan 0.000 0.438 82 F N 0.931 120.997 119.950 0.194 0.000 2.772 82 F HA 0.359 4.887 4.527 0.003 0.000 0.302 82 F C 1.903 177.729 175.800 0.044 0.000 1.136 82 F CA -0.831 57.234 58.000 0.109 0.000 1.322 82 F CB -0.108 38.986 39.000 0.156 0.000 0.967 82 F HN 0.060 nan 8.300 nan 0.000 0.513 83 Q N 1.052 120.978 119.800 0.210 0.000 2.096 83 Q HA -0.277 4.064 4.340 0.002 0.000 0.208 83 Q C 2.392 178.445 176.000 0.088 0.000 0.993 83 Q CA 2.391 58.278 55.803 0.140 0.000 0.862 83 Q CB -0.254 28.527 28.738 0.073 0.000 0.915 83 Q HN 0.651 nan 8.270 nan 0.000 0.416 84 H N -1.620 117.452 119.070 0.004 0.000 2.521 84 H HA -0.044 4.513 4.556 0.003 0.000 0.286 84 H C 1.623 176.888 175.328 -0.105 0.000 1.034 84 H CA 1.174 57.202 56.048 -0.034 0.000 1.278 84 H CB -0.629 29.117 29.762 -0.027 0.000 1.386 84 H HN 0.357 nan 8.280 nan 0.000 0.567 85 C N -0.322 118.548 119.300 -0.717 0.000 2.512 85 C HA 0.183 4.644 4.460 0.002 0.000 0.276 85 C C 1.498 175.947 174.990 -0.901 0.000 1.368 85 C CA 0.006 58.456 59.018 -0.947 0.000 1.755 85 C CB -0.953 25.926 27.740 -1.434 0.000 2.008 85 C HN 0.441 nan 8.230 nan 0.000 0.511 86 F N 0.830 120.737 119.950 -0.071 0.000 2.775 86 F HA 0.114 4.642 4.527 0.003 0.000 0.313 86 F C 1.991 177.780 175.800 -0.019 0.000 1.121 86 F CA 0.110 58.086 58.000 -0.041 0.000 1.206 86 F CB -0.234 38.746 39.000 -0.033 0.000 1.052 86 F HN 0.082 nan 8.300 nan 0.000 0.524 87 S N -0.573 115.177 115.700 0.083 0.000 2.469 87 S HA -0.203 4.268 4.470 0.002 0.000 0.238 87 S C 1.548 176.182 174.600 0.056 0.000 0.998 87 S CA 1.396 59.635 58.200 0.065 0.000 0.957 87 S CB -0.441 62.781 63.200 0.038 0.000 0.764 87 S HN 0.547 nan 8.310 nan 0.000 0.514 88 D N 1.215 121.651 120.400 0.060 0.000 2.347 88 D HA 0.014 4.655 4.640 0.002 0.000 0.213 88 D C 0.370 176.705 176.300 0.058 0.000 0.985 88 D CA 0.067 54.096 54.000 0.049 0.000 0.879 88 D CB -0.392 40.432 40.800 0.040 0.000 0.919 88 D HN 0.335 nan 8.370 nan 0.000 0.526 89 V N 1.509 121.474 119.914 0.085 0.000 2.488 89 V HA 0.154 4.275 4.120 0.002 0.000 0.277 89 V C 0.479 176.594 176.094 0.036 0.000 1.046 89 V CA -0.231 62.111 62.300 0.070 0.000 0.986 89 V CB 1.278 33.156 31.823 0.092 0.000 0.989 89 V HN 0.028 nan 8.190 nan 0.000 0.475 90 T N 7.285 121.853 114.554 0.024 0.000 2.771 90 T HA 0.552 4.903 4.350 0.002 0.000 0.291 90 T C -0.085 174.599 174.700 -0.026 0.000 0.954 90 T CA -0.166 61.935 62.100 0.002 0.000 1.045 90 T CB 0.414 69.289 68.868 0.012 0.000 0.917 90 T HN 0.344 nan 8.240 nan 0.000 0.484 91 L N 4.571 125.744 121.223 -0.083 0.000 2.360 91 L HA 0.495 4.836 4.340 0.002 0.000 0.271 91 L C -1.853 174.940 176.870 -0.128 0.000 1.057 91 L CA -2.301 52.418 54.840 -0.201 0.000 0.803 91 L CB 0.374 42.243 42.059 -0.317 0.000 1.207 91 L HN 0.384 nan 8.230 nan 0.000 0.445 92 P HA 0.126 nan 4.420 nan 0.000 0.272 92 P C 0.043 177.337 177.300 -0.011 0.000 1.223 92 P CA -0.283 62.809 63.100 -0.012 0.000 0.784 92 P CB 0.909 32.646 31.700 0.063 0.000 0.923 93 A N 1.463 124.315 122.820 0.054 0.000 1.969 93 A HA -0.120 4.201 4.320 0.002 0.000 0.218 93 A C 0.534 178.198 177.584 0.134 0.000 1.169 93 A CA 1.305 53.386 52.037 0.073 0.000 0.635 93 A CB -0.928 18.123 19.000 0.084 0.000 0.810 93 A HN 0.616 nan 8.150 nan 0.000 0.445 94 Y N -0.794 119.530 120.300 0.041 0.000 2.341 94 Y HA 0.529 5.079 4.550 0.001 0.000 0.338 94 Y C 0.212 176.199 175.900 0.145 0.000 0.965 94 Y CA -0.073 58.083 58.100 0.093 0.000 1.108 94 Y CB 1.168 39.681 38.460 0.088 0.000 1.180 94 Y HN 0.391 nan 8.280 nan 0.000 0.458 95 G N 2.415 110.959 108.800 -0.428 0.000 2.315 95 G HA2 0.398 4.360 3.960 0.002 0.000 0.294 95 G HA3 0.398 4.360 3.960 0.002 0.000 0.294 95 G C -1.712 172.920 174.900 -0.446 0.000 1.300 95 G CA -0.540 44.380 45.100 -0.301 0.000 0.843 95 G HN 0.634 nan 8.290 nan 0.000 0.527 96 T N -0.614 113.644 114.554 -0.493 0.000 2.909 96 T HA 0.629 4.980 4.350 0.002 0.000 0.299 96 T C -1.480 173.168 174.700 -0.087 0.000 1.073 96 T CA -0.456 61.392 62.100 -0.421 0.000 0.999 96 T CB 1.878 70.260 68.868 -0.810 0.000 1.098 96 T HN 0.636 nan 8.240 nan 0.000 0.477 97 E N 2.249 122.422 120.200 -0.044 0.000 2.187 97 E HA 0.541 4.892 4.350 0.002 0.000 0.268 97 E C -0.743 175.805 176.600 -0.088 0.000 0.896 97 E CA -0.659 55.718 56.400 -0.038 0.000 0.766 97 E CB 1.304 30.935 29.700 -0.116 0.000 1.142 97 E HN 0.705 nan 8.360 nan 0.000 0.408 98 S N 2.565 118.171 115.700 -0.156 0.000 2.541 98 S HA 0.695 5.166 4.470 0.002 0.000 0.283 98 S C -0.239 174.206 174.600 -0.259 0.000 1.196 98 S CA -0.544 57.397 58.200 -0.431 0.000 1.062 98 S CB 1.458 64.364 63.200 -0.490 0.000 1.009 98 S HN 0.506 nan 8.310 nan 0.000 0.502 99 S N 1.375 116.922 115.700 -0.255 0.000 2.705 99 S HA 0.645 5.116 4.470 0.002 0.000 0.280 99 S C -0.490 174.098 174.600 -0.020 0.000 1.174 99 S CA -1.394 56.751 58.200 -0.091 0.000 0.823 99 S CB 0.724 63.881 63.200 -0.072 0.000 1.162 99 S HN 0.871 nan 8.310 nan 0.000 0.487 100 R N -0.598 119.944 120.500 0.071 0.000 3.416 100 R HA -0.177 4.164 4.340 0.002 0.000 0.263 100 R C -0.775 175.622 176.300 0.162 0.000 1.053 100 R CA 0.545 56.714 56.100 0.115 0.000 0.705 100 R CB -2.315 28.036 30.300 0.085 0.000 1.124 100 R HN 0.592 nan 8.270 nan 0.000 0.444 101 F N 1.191 121.171 119.950 0.049 0.000 2.608 101 F HA 0.188 4.716 4.527 0.003 0.000 0.380 101 F C 0.217 176.125 175.800 0.180 0.000 1.083 101 F CA 0.420 58.471 58.000 0.086 0.000 1.266 101 F CB 0.301 39.355 39.000 0.088 0.000 1.076 101 F HN 0.111 nan 8.300 nan 0.000 0.574 102 F N 6.821 126.493 119.950 -0.464 0.000 2.557 102 F HA 0.645 5.173 4.527 0.003 0.000 0.316 102 F C -2.009 173.549 175.800 -0.403 0.000 1.141 102 F CA -0.916 56.917 58.000 -0.279 0.000 0.922 102 F CB 1.380 40.278 39.000 -0.169 0.000 1.194 102 F HN 0.159 nan 8.300 nan 0.000 0.443 103 V N 5.462 124.781 119.914 -0.991 0.000 2.524 103 V HA 0.243 4.364 4.120 0.002 0.000 0.297 103 V C -1.114 174.429 176.094 -0.920 0.000 1.035 103 V CA -0.816 60.968 62.300 -0.860 0.000 0.867 103 V CB 1.674 33.273 31.823 -0.374 0.000 1.004 103 V HN 0.691 nan 8.190 nan 0.000 0.426 104 D N 4.372 124.228 120.400 -0.906 0.000 2.453 104 D HA 0.216 4.857 4.640 0.002 0.000 0.223 104 D C 1.101 177.253 176.300 -0.246 0.000 1.183 104 D CA -0.142 53.570 54.000 -0.481 0.000 0.933 104 D CB 1.001 41.657 40.800 -0.240 0.000 1.038 104 D HN 0.487 nan 8.370 nan 0.000 0.513 105 K N 1.876 122.165 120.400 -0.184 0.000 2.057 105 K HA -0.157 4.164 4.320 0.002 0.000 0.207 105 K C 1.868 178.419 176.600 -0.082 0.000 1.049 105 K CA 1.235 57.455 56.287 -0.112 0.000 0.931 105 K CB 0.106 32.560 32.500 -0.077 0.000 0.714 105 K HN 0.367 nan 8.250 nan 0.000 0.440 106 A N 1.656 124.436 122.820 -0.067 0.000 1.858 106 A HA -0.189 4.132 4.320 0.002 0.000 0.216 106 A C 2.143 179.697 177.584 -0.049 0.000 1.190 106 A CA 1.426 53.434 52.037 -0.047 0.000 0.617 106 A CB -0.458 18.525 19.000 -0.028 0.000 0.827 106 A HN 0.188 nan 8.150 nan 0.000 0.443 107 R N -0.738 119.730 120.500 -0.053 0.000 2.115 107 R HA -0.032 4.309 4.340 0.002 0.000 0.230 107 R C 2.319 178.580 176.300 -0.064 0.000 1.111 107 R CA 1.099 57.171 56.100 -0.047 0.000 0.976 107 R CB -0.301 29.979 30.300 -0.032 0.000 0.870 107 R HN 0.493 nan 8.270 nan 0.000 0.445 108 A N 0.822 123.591 122.820 -0.085 0.000 1.930 108 A HA -0.171 4.150 4.320 0.002 0.000 0.217 108 A C 2.121 179.661 177.584 -0.073 0.000 1.175 108 A CA 1.192 53.174 52.037 -0.092 0.000 0.627 108 A CB -0.455 18.489 19.000 -0.093 0.000 0.815 108 A HN 0.293 nan 8.150 nan 0.000 0.443 109 R N -0.342 120.122 120.500 -0.060 0.000 2.073 109 R HA -0.123 4.218 4.340 0.002 0.000 0.234 109 R C 2.318 178.589 176.300 -0.049 0.000 1.134 109 R CA 1.515 57.582 56.100 -0.054 0.000 0.952 109 R CB -0.410 29.852 30.300 -0.063 0.000 0.850 109 R HN 0.439 nan 8.270 nan 0.000 0.433 110 A N 0.727 123.518 122.820 -0.047 0.000 1.877 110 A HA -0.128 4.193 4.320 0.002 0.000 0.216 110 A C 2.143 179.701 177.584 -0.043 0.000 1.186 110 A CA 1.319 53.333 52.037 -0.039 0.000 0.620 110 A CB -0.429 18.551 19.000 -0.033 0.000 0.822 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 L N -1.352 119.836 121.223 -0.058 0.000 2.202 111 L HA 0.096 4.437 4.340 0.002 0.000 0.205 111 L C 1.704 178.513 176.870 -0.102 0.000 1.083 111 L CA 0.542 55.339 54.840 -0.071 0.000 0.790 111 L CB -0.172 41.843 42.059 -0.075 0.000 0.942 111 L HN 0.300 nan 8.230 nan 0.000 0.452 112 L N -0.603 120.539 121.223 -0.135 0.000 2.693 112 L HA 0.416 4.757 4.340 0.002 0.000 0.235 112 L C 0.769 177.607 176.870 -0.053 0.000 1.127 112 L CA -0.105 54.609 54.840 -0.210 0.000 0.914 112 L CB -0.209 41.568 42.059 -0.469 0.000 1.193 112 L HN 0.264 nan 8.230 nan 0.000 0.502 113 G N 1.539 110.326 108.800 -0.022 0.000 2.787 113 G HA2 -0.250 3.711 3.960 0.002 0.000 0.685 113 G HA3 -0.250 3.711 3.960 0.002 0.000 0.685 113 G C -0.456 174.456 174.900 0.021 0.000 1.437 113 G CA -0.602 44.509 45.100 0.017 0.000 0.872 113 G HN 0.271 nan 8.290 nan 0.000 0.566 114 E N 0.418 120.594 120.200 -0.040 0.000 2.392 114 E HA 0.472 4.823 4.350 0.002 0.000 0.259 114 E C 1.395 177.922 176.600 -0.121 0.000 1.108 114 E CA 0.674 56.956 56.400 -0.197 0.000 0.916 114 E CB 0.154 29.620 29.700 -0.390 0.000 0.989 114 E HN 0.964 nan 8.360 nan 0.000 0.432 115 H N 0.181 119.277 119.070 0.044 0.000 3.641 115 H HA -0.279 4.278 4.556 0.002 0.000 0.193 115 H C -0.770 174.569 175.328 0.017 0.000 1.013 115 H CA 1.085 57.145 56.048 0.021 0.000 1.212 115 H CB -2.462 27.305 29.762 0.009 0.000 1.089 115 H HN 0.587 nan 8.280 nan 0.000 0.339 116 Y N 5.088 125.416 120.300 0.047 0.000 2.465 116 Y HA 0.209 4.762 4.550 0.005 0.000 0.331 116 Y C -1.549 174.350 175.900 -0.001 0.000 1.102 116 Y CA -1.604 56.508 58.100 0.020 0.000 1.358 116 Y CB 0.987 39.443 38.460 -0.006 0.000 1.213 116 Y HN -0.090 nan 8.280 nan 0.000 0.525 117 P HA -0.021 nan 4.420 nan 0.000 0.225 117 P C 0.883 178.121 177.300 -0.103 0.000 1.768 117 P CA 0.219 63.184 63.100 -0.224 0.000 0.943 117 P CB -0.181 31.363 31.700 -0.261 0.000 1.936 118 I N 1.490 122.145 120.570 0.141 0.000 2.248 118 I HA -0.263 3.908 4.170 0.002 0.000 0.248 118 I C 2.290 178.380 176.117 -0.046 0.000 1.107 118 I CA 1.822 63.220 61.300 0.163 0.000 1.373 118 I CB -0.689 37.375 38.000 0.107 0.000 1.055 118 I HN 0.131 nan 8.210 nan 0.000 0.418 119 S N -0.500 115.118 115.700 -0.136 0.000 2.355 119 S HA -0.212 4.259 4.470 0.002 0.000 0.222 119 S C 2.017 176.183 174.600 -0.723 0.000 1.031 119 S CA 1.176 59.175 58.200 -0.336 0.000 0.993 119 S CB -0.370 62.667 63.200 -0.272 0.000 0.859 119 S HN 0.563 nan 8.310 nan 0.000 0.453 120 Q N 0.539 120.080 119.800 -0.431 0.000 2.170 120 Q HA -0.028 4.314 4.340 0.002 0.000 0.203 120 Q C 2.407 178.316 176.000 -0.153 0.000 0.976 120 Q CA 1.247 56.888 55.803 -0.271 0.000 0.858 120 Q CB -0.713 27.968 28.738 -0.095 0.000 0.907 120 Q HN 0.528 nan 8.270 nan 0.000 0.433 121 V N 0.952 120.807 119.914 -0.098 0.000 2.358 121 V HA -0.222 3.899 4.120 0.002 0.000 0.246 121 V C 2.265 178.388 176.094 0.048 0.000 1.047 121 V CA 1.216 63.528 62.300 0.019 0.000 1.035 121 V CB -0.501 31.396 31.823 0.123 0.000 0.658 121 V HN 0.234 nan 8.190 nan 0.000 0.452 122 L N -0.421 120.795 121.223 -0.010 0.000 2.093 122 L HA -0.059 4.282 4.340 0.002 0.000 0.208 122 L C 2.151 179.179 176.870 0.264 0.000 1.085 122 L CA 1.813 56.714 54.840 0.102 0.000 0.755 122 L CB -0.715 41.364 42.059 0.033 0.000 0.904 122 L HN 0.287 nan 8.230 nan 0.000 0.435 123 F N -1.514 118.502 119.950 0.109 0.000 2.102 123 F HA -0.272 4.255 4.527 0.000 0.000 0.298 123 F C 2.343 177.946 175.800 -0.328 0.000 1.105 123 F CA 0.680 58.585 58.000 -0.159 0.000 1.239 123 F CB -0.394 38.384 39.000 -0.370 0.000 0.991 123 F HN 0.207 nan 8.300 nan 0.000 0.474 124 L N 1.081 122.296 121.223 -0.013 0.000 2.042 124 L HA -0.160 4.181 4.340 0.002 0.000 0.210 124 L C 2.426 179.342 176.870 0.077 0.000 1.076 124 L CA 1.948 56.768 54.840 -0.034 0.000 0.749 124 L CB -1.067 41.004 42.059 0.020 0.000 0.893 124 L HN 0.038 nan 8.230 nan 0.000 0.432 125 A N -0.538 122.392 122.820 0.183 0.000 1.908 125 A HA -0.250 4.071 4.320 0.002 0.000 0.218 125 A C 2.275 179.896 177.584 0.063 0.000 1.181 125 A CA 2.254 54.459 52.037 0.280 0.000 0.627 125 A CB -0.615 18.648 19.000 0.438 0.000 0.818 125 A HN 0.582 nan 8.150 nan 0.000 0.445 126 M N -0.897 118.818 119.600 0.193 0.000 2.117 126 M HA -0.136 4.345 4.480 0.002 0.000 0.262 126 M C 2.096 178.536 176.300 0.234 0.000 1.065 126 M CA 1.413 56.908 55.300 0.325 0.000 1.114 126 M CB -0.479 32.449 32.600 0.547 0.000 1.361 126 M HN 0.250 nan 8.290 nan 0.000 0.408 127 V N 0.800 120.788 119.914 0.124 0.000 2.307 127 V HA -0.246 3.875 4.120 0.002 0.000 0.245 127 V C 1.886 177.986 176.094 0.010 0.000 1.045 127 V CA 1.868 64.223 62.300 0.092 0.000 1.024 127 V CB -0.820 30.998 31.823 -0.009 0.000 0.651 127 V HN 0.449 nan 8.190 nan 0.000 0.449 128 N N -0.998 117.686 118.700 -0.027 0.000 2.166 128 N HA -0.203 4.538 4.740 0.002 0.000 0.186 128 N C 1.354 176.642 175.510 -0.370 0.000 1.019 128 N CA 1.539 54.561 53.050 -0.047 0.000 0.856 128 N CB -0.445 38.162 38.487 0.200 0.000 0.993 128 N HN 0.721 nan 8.380 nan 0.000 0.426 129 W N 1.729 122.441 121.300 -0.980 0.000 2.381 129 W HA -0.003 4.657 4.660 -0.000 0.000 0.301 129 W C 2.235 178.414 176.519 -0.567 0.000 1.205 129 W CA 1.996 58.576 57.345 -1.276 0.000 1.285 129 W CB -0.425 28.316 29.460 -1.198 0.000 1.133 129 W HN 0.052 nan 8.180 nan 0.000 0.521 130 A N 0.297 123.005 122.820 -0.187 0.000 1.902 130 A HA -0.279 4.042 4.320 0.002 0.000 0.217 130 A C 1.920 179.355 177.584 -0.248 0.000 1.181 130 A CA 1.985 53.919 52.037 -0.171 0.000 0.623 130 A CB -0.956 18.131 19.000 0.144 0.000 0.818 130 A HN 0.550 nan 8.150 nan 0.000 0.443 131 Q N -0.998 118.699 119.800 -0.172 0.000 2.124 131 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 131 Q C 1.792 177.670 176.000 -0.203 0.000 0.977 131 Q CA 1.533 57.256 55.803 -0.133 0.000 0.850 131 Q CB -0.293 28.410 28.738 -0.058 0.000 0.901 131 Q HN 0.740 nan 8.270 nan 0.000 0.429 132 N N 0.546 119.071 118.700 -0.292 0.000 2.550 132 N HA -0.070 4.672 4.740 0.002 0.000 0.186 132 N C 0.600 175.876 175.510 -0.391 0.000 1.110 132 N CA 0.579 53.474 53.050 -0.258 0.000 0.912 132 N CB 0.236 38.619 38.487 -0.174 0.000 0.968 132 N HN 0.137 nan 8.380 nan 0.000 0.448 133 N N -0.095 118.249 118.700 -0.593 0.000 2.238 133 N HA 0.171 4.912 4.740 0.002 0.000 0.235 133 N C -0.494 174.589 175.510 -0.712 0.000 1.209 133 N CA 0.564 53.196 53.050 -0.697 0.000 0.879 133 N CB 0.993 38.783 38.487 -1.162 0.000 1.136 133 N HN 0.189 nan 8.380 nan 0.000 0.517 134 A N 0.551 123.097 122.820 -0.457 0.000 2.869 134 A HA -0.258 4.063 4.320 0.002 0.000 0.280 134 A C -0.858 176.528 177.584 -0.331 0.000 1.458 134 A CA 0.729 52.565 52.037 -0.335 0.000 0.776 134 A CB -2.628 16.202 19.000 -0.283 0.000 1.028 134 A HN 0.459 nan 8.150 nan 0.000 0.547 135 Y N -1.253 119.020 120.300 -0.045 0.000 2.328 135 Y HA 0.499 5.050 4.550 0.001 0.000 0.336 135 Y C 1.543 177.455 175.900 0.020 0.000 0.960 135 Y CA -0.196 57.909 58.100 0.008 0.000 1.134 135 Y CB 1.790 40.210 38.460 -0.066 0.000 1.166 135 Y HN 0.295 nan 8.280 nan 0.000 0.464 136 G N 2.371 111.299 108.800 0.214 0.000 2.623 136 G HA2 -0.086 3.875 3.960 0.002 0.000 0.214 136 G HA3 -0.086 3.875 3.960 0.002 0.000 0.214 136 G C 0.199 175.166 174.900 0.112 0.000 1.138 136 G CA 0.254 45.431 45.100 0.129 0.000 0.794 136 G HN 0.639 nan 8.290 nan 0.000 0.535 137 N N -1.065 117.709 118.700 0.122 0.000 2.825 137 N HA 0.420 5.161 4.740 0.002 0.000 0.253 137 N C -1.879 173.649 175.510 0.030 0.000 1.426 137 N CA -0.762 52.306 53.050 0.030 0.000 0.851 137 N CB 1.210 39.639 38.487 -0.098 0.000 1.470 137 N HN -0.064 nan 8.380 nan 0.000 0.517 138 I N 0.828 121.367 120.570 -0.053 0.000 2.498 138 I HA 0.342 4.513 4.170 0.002 0.000 0.290 138 I C -1.010 174.998 176.117 -0.182 0.000 1.032 138 I CA -0.779 60.520 61.300 -0.002 0.000 1.073 138 I CB 1.475 39.570 38.000 0.158 0.000 1.251 138 I HN 0.412 nan 8.210 nan 0.000 0.426 139 Y N 3.357 123.584 120.300 -0.122 0.000 2.320 139 Y HA 0.593 5.146 4.550 0.005 0.000 0.324 139 Y C 0.612 176.397 175.900 -0.192 0.000 1.190 139 Y CA -0.050 57.946 58.100 -0.172 0.000 1.215 139 Y CB 1.814 40.172 38.460 -0.170 0.000 1.221 139 Y HN 0.459 nan 8.280 nan 0.000 0.486 140 T N 3.457 117.939 114.554 -0.120 0.000 2.830 140 T HA 0.536 4.887 4.350 0.002 0.000 0.322 140 T C -1.958 172.619 174.700 -0.205 0.000 1.501 140 T CA -0.672 61.334 62.100 -0.157 0.000 1.036 140 T CB 0.652 69.408 68.868 -0.186 0.000 1.379 140 T HN 0.327 nan 8.240 nan 0.000 0.493 141 I N 4.488 124.951 120.570 -0.178 0.000 2.362 141 I HA 0.590 4.762 4.170 0.002 0.000 0.289 141 I C 0.268 176.301 176.117 -0.139 0.000 0.994 141 I CA -0.692 60.485 61.300 -0.205 0.000 1.158 141 I CB 1.050 38.932 38.000 -0.196 0.000 1.315 141 I HN 0.584 nan 8.210 nan 0.000 0.451 142 V N 3.102 122.950 119.914 -0.110 0.000 3.001 142 V HA 0.782 4.903 4.120 0.002 0.000 0.314 142 V C 0.218 176.314 176.094 0.003 0.000 1.099 142 V CA -0.768 61.489 62.300 -0.071 0.000 0.989 142 V CB 1.652 33.402 31.823 -0.121 0.000 1.040 142 V HN 0.802 nan 8.190 nan 0.000 0.434 143 S N 1.696 117.398 115.700 0.002 0.000 2.624 143 S HA 0.340 4.811 4.470 0.002 0.000 0.263 143 S C 0.997 175.644 174.600 0.078 0.000 1.287 143 S CA 0.406 58.630 58.200 0.040 0.000 0.990 143 S CB 1.048 64.264 63.200 0.027 0.000 0.950 143 S HN 1.133 nan 8.310 nan 0.000 0.561 144 R N 1.026 121.602 120.500 0.127 0.000 2.081 144 R HA -0.058 4.283 4.340 0.002 0.000 0.235 144 R C 2.260 178.540 176.300 -0.034 0.000 1.131 144 R CA 1.963 58.121 56.100 0.096 0.000 0.960 144 R CB -1.309 29.072 30.300 0.136 0.000 0.856 144 R HN 0.812 nan 8.270 nan 0.000 0.436 145 A N 0.383 123.200 122.820 -0.005 0.000 1.877 145 A HA -0.172 4.150 4.320 0.002 0.000 0.216 145 A C 2.159 179.720 177.584 -0.039 0.000 1.186 145 A CA 1.779 53.807 52.037 -0.015 0.000 0.620 145 A CB -0.594 18.412 19.000 0.011 0.000 0.822 145 A HN 0.492 nan 8.150 nan 0.000 0.443 146 M N -0.671 118.902 119.600 -0.046 0.000 2.175 146 M HA -0.021 4.460 4.480 0.002 0.000 0.264 146 M C 1.810 178.022 176.300 -0.146 0.000 1.063 146 M CA 1.470 56.722 55.300 -0.080 0.000 1.119 146 M CB -0.678 31.869 32.600 -0.088 0.000 1.377 146 M HN 0.342 nan 8.290 nan 0.000 0.415 147 L N 0.213 121.319 121.223 -0.195 0.000 2.042 147 L HA -0.188 4.153 4.340 0.002 0.000 0.210 147 L C 1.995 178.722 176.870 -0.238 0.000 1.076 147 L CA 1.988 56.645 54.840 -0.305 0.000 0.749 147 L CB -0.767 40.956 42.059 -0.560 0.000 0.893 147 L HN 0.303 nan 8.230 nan 0.000 0.432 148 K N -0.413 119.883 120.400 -0.173 0.000 2.057 148 K HA -0.151 4.170 4.320 0.002 0.000 0.207 148 K C 2.102 178.660 176.600 -0.069 0.000 1.049 148 K CA 1.930 58.149 56.287 -0.114 0.000 0.931 148 K CB -0.344 32.112 32.500 -0.074 0.000 0.714 148 K HN 0.379 nan 8.250 nan 0.000 0.440 149 I N 1.192 121.736 120.570 -0.044 0.000 2.127 149 I HA -0.318 3.853 4.170 0.002 0.000 0.241 149 I C 2.248 178.384 176.117 0.032 0.000 1.075 149 I CA 1.345 62.658 61.300 0.023 0.000 1.334 149 I CB -0.301 37.737 38.000 0.063 0.000 1.040 149 I HN 0.113 nan 8.210 nan 0.000 0.405 150 L N -0.073 121.105 121.223 -0.075 0.000 2.079 150 L HA -0.223 4.118 4.340 0.002 0.000 0.210 150 L C 2.608 179.415 176.870 -0.104 0.000 1.081 150 L CA 1.581 56.322 54.840 -0.165 0.000 0.752 150 L CB -0.898 40.951 42.059 -0.351 0.000 0.896 150 L HN 0.274 nan 8.230 nan 0.000 0.433 151 T N -0.742 113.741 114.554 -0.120 0.000 2.746 151 T HA -0.156 4.195 4.350 0.002 0.000 0.267 151 T C 1.951 176.630 174.700 -0.035 0.000 1.039 151 T CA 1.165 63.206 62.100 -0.098 0.000 1.142 151 T CB -0.154 68.638 68.868 -0.127 0.000 0.866 151 T HN 0.315 nan 8.240 nan 0.000 0.444 152 R N 1.408 121.901 120.500 -0.011 0.000 2.235 152 R HA 0.016 4.357 4.340 0.002 0.000 0.213 152 R C 2.774 179.108 176.300 0.057 0.000 1.059 152 R CA 1.195 57.305 56.100 0.018 0.000 0.997 152 R CB -0.261 30.052 30.300 0.021 0.000 0.884 152 R HN 0.455 nan 8.270 nan 0.000 0.462 153 S N -0.612 115.147 115.700 0.098 0.000 2.481 153 S HA 0.012 4.483 4.470 0.002 0.000 0.231 153 S C 1.666 176.343 174.600 0.129 0.000 0.996 153 S CA 0.846 59.145 58.200 0.166 0.000 0.942 153 S CB 0.186 63.569 63.200 0.306 0.000 0.768 153 S HN 0.511 nan 8.310 nan 0.000 0.520 154 G N -0.074 108.783 108.800 0.095 0.000 2.268 154 G HA2 -0.290 3.671 3.960 0.002 0.000 0.240 154 G HA3 -0.290 3.671 3.960 0.002 0.000 0.240 154 G C -0.121 174.866 174.900 0.144 0.000 1.010 154 G CA 0.001 45.152 45.100 0.085 0.000 0.618 154 G HN 0.530 nan 8.290 nan 0.000 0.516 155 W N 3.721 124.983 121.300 -0.063 0.000 2.385 155 W HA 0.473 5.130 4.660 -0.005 0.000 0.336 155 W C 0.525 176.974 176.519 -0.117 0.000 1.351 155 W CA -0.107 57.177 57.345 -0.100 0.000 1.295 155 W CB 0.355 29.698 29.460 -0.194 0.000 1.239 155 W HN 0.200 nan 8.180 nan 0.000 0.565 156 Q N 7.368 127.271 119.800 0.170 0.000 3.223 156 Q HA 0.058 4.399 4.340 0.002 0.000 0.299 156 Q C 0.307 176.186 176.000 -0.201 0.000 1.385 156 Q CA -0.157 55.632 55.803 -0.024 0.000 0.942 156 Q CB -1.279 27.468 28.738 0.016 0.000 1.748 156 Q HN 0.568 nan 8.270 nan 0.000 0.523 157 I N -2.073 118.288 120.570 -0.348 0.000 2.938 157 I HA 0.175 4.346 4.170 0.002 0.000 0.285 157 I C 0.177 176.106 176.117 -0.313 0.000 1.182 157 I CA -0.103 60.910 61.300 -0.479 0.000 1.388 157 I CB 0.639 38.285 38.000 -0.589 0.000 1.390 157 I HN -0.043 nan 8.210 nan 0.000 0.600 158 K N 4.479 124.691 120.400 -0.315 0.000 2.463 158 K HA 0.520 4.841 4.320 0.002 0.000 0.255 158 K C -1.614 174.857 176.600 -0.216 0.000 0.942 158 K CA -0.790 55.361 56.287 -0.225 0.000 0.814 158 K CB 1.852 34.235 32.500 -0.195 0.000 1.122 158 K HN 0.644 nan 8.250 nan 0.000 0.425 159 V N 6.714 126.533 119.914 -0.159 0.000 2.427 159 V HA 0.038 4.159 4.120 0.002 0.000 0.268 159 V C 1.373 177.424 176.094 -0.072 0.000 1.046 159 V CA -0.319 61.917 62.300 -0.107 0.000 0.970 159 V CB 0.790 32.582 31.823 -0.051 0.000 1.001 159 V HN 0.807 nan 8.190 nan 0.000 0.476 160 I N 3.277 123.799 120.570 -0.080 0.000 2.494 160 I HA 0.171 4.342 4.170 0.002 0.000 0.250 160 I C 0.928 177.049 176.117 0.005 0.000 1.112 160 I CA 1.146 62.418 61.300 -0.047 0.000 1.438 160 I CB -0.354 37.612 38.000 -0.058 0.000 1.111 160 I HN 0.611 nan 8.210 nan 0.000 0.431 161 K N 1.139 121.552 120.400 0.021 0.000 2.557 161 K HA 0.223 4.544 4.320 0.002 0.000 0.257 161 K C -1.030 175.634 176.600 0.107 0.000 0.933 161 K CA -0.472 55.873 56.287 0.097 0.000 0.820 161 K CB 2.320 34.943 32.500 0.204 0.000 1.330 161 K HN -0.023 nan 8.250 nan 0.000 0.432 162 E N 2.809 123.011 120.200 0.003 0.000 2.197 162 E HA 0.596 4.947 4.350 0.002 0.000 0.281 162 E C -1.505 174.887 176.600 -0.347 0.000 0.995 162 E CA -0.590 55.626 56.400 -0.307 0.000 0.808 162 E CB 1.524 31.064 29.700 -0.267 0.000 1.093 162 E HN 0.636 nan 8.360 nan 0.000 0.394 163 A N 3.919 126.417 122.820 -0.537 0.000 2.423 163 A HA 0.627 4.948 4.320 0.002 0.000 0.304 163 A C -1.518 175.681 177.584 -0.642 0.000 1.104 163 A CA -0.720 51.028 52.037 -0.482 0.000 0.757 163 A CB 0.805 19.429 19.000 -0.626 0.000 1.313 163 A HN 0.592 nan 8.150 nan 0.000 0.423 164 F N 1.930 121.729 119.950 -0.252 0.000 2.313 164 F HA 0.297 4.826 4.527 0.003 0.000 0.369 164 F C 1.150 176.870 175.800 -0.134 0.000 1.109 164 F CA -0.488 57.409 58.000 -0.171 0.000 1.132 164 F CB 1.468 40.403 39.000 -0.109 0.000 1.291 164 F HN 0.555 nan 8.300 nan 0.000 0.496 165 L N 2.323 123.521 121.223 -0.042 0.000 2.012 165 L HA -0.085 4.256 4.340 0.002 0.000 0.210 165 L C 1.298 178.240 176.870 0.120 0.000 1.073 165 L CA 2.207 57.067 54.840 0.033 0.000 0.748 165 L CB -0.536 41.529 42.059 0.010 0.000 0.891 165 L HN 0.675 nan 8.230 nan 0.000 0.431 166 T N -6.243 108.381 114.554 0.118 0.000 2.645 166 T HA 0.262 4.613 4.350 0.002 0.000 0.273 166 T C 0.938 175.721 174.700 0.139 0.000 0.960 166 T CA -0.510 61.658 62.100 0.115 0.000 1.051 166 T CB 0.584 69.505 68.868 0.088 0.000 1.366 166 T HN 0.022 nan 8.240 nan 0.000 0.536 167 E N 0.622 120.874 120.200 0.086 0.000 2.077 167 E HA -0.035 4.316 4.350 0.002 0.000 0.193 167 E C 2.109 178.780 176.600 0.119 0.000 0.989 167 E CA 1.985 58.420 56.400 0.058 0.000 0.800 167 E CB -0.287 29.424 29.700 0.018 0.000 0.746 167 E HN 0.796 nan 8.360 nan 0.000 0.452 168 K N 1.042 121.511 120.400 0.114 0.000 2.374 168 K HA 0.086 4.407 4.320 0.002 0.000 0.202 168 K C 0.479 177.146 176.600 0.111 0.000 1.040 168 K CA 0.116 56.475 56.287 0.120 0.000 1.085 168 K CB 0.434 32.978 32.500 0.074 0.000 0.873 168 K HN -0.110 nan 8.250 nan 0.000 0.539 169 E N 1.366 121.627 120.200 0.102 0.000 2.081 169 E HA 0.299 4.651 4.350 0.002 0.000 0.276 169 E C -0.968 175.602 176.600 -0.050 0.000 0.950 169 E CA -0.400 56.024 56.400 0.040 0.000 0.776 169 E CB 1.266 30.991 29.700 0.043 0.000 1.094 169 E HN 0.339 nan 8.360 nan 0.000 0.402 170 R N 2.583 123.000 120.500 -0.139 0.000 2.407 170 R HA 0.587 4.928 4.340 0.002 0.000 0.303 170 R C 0.393 176.470 176.300 -0.371 0.000 0.981 170 R CA -0.482 55.366 56.100 -0.421 0.000 0.905 170 R CB 1.260 31.255 30.300 -0.508 0.000 1.099 170 R HN 0.496 nan 8.270 nan 0.000 0.459 171 I N -1.382 118.838 120.570 -0.583 0.000 3.002 171 I HA 0.607 4.779 4.170 0.002 0.000 0.310 171 I C -1.375 174.379 176.117 -0.605 0.000 1.087 171 I CA -1.199 59.872 61.300 -0.382 0.000 1.017 171 I CB 2.013 39.831 38.000 -0.304 0.000 1.226 171 I HN 0.424 nan 8.210 nan 0.000 0.443 172 Y N 3.026 123.260 120.300 -0.110 0.000 2.457 172 Y HA 0.566 5.119 4.550 0.004 0.000 0.343 172 Y C -0.803 174.948 175.900 -0.250 0.000 0.994 172 Y CA -0.930 57.101 58.100 -0.114 0.000 1.031 172 Y CB 2.033 40.396 38.460 -0.161 0.000 1.246 172 Y HN 0.510 nan 8.280 nan 0.000 0.449 173 L N 4.954 126.021 121.223 -0.259 0.000 2.265 173 L HA 0.669 5.010 4.340 0.002 0.000 0.288 173 L C -1.344 175.368 176.870 -0.263 0.000 1.058 173 L CA -0.222 54.310 54.840 -0.515 0.000 0.809 173 L CB -0.048 41.461 42.059 -0.916 0.000 1.179 173 L HN 0.583 nan 8.230 nan 0.000 0.429 174 L N 3.329 124.389 121.223 -0.272 0.000 2.309 174 L HA 0.739 5.080 4.340 0.002 0.000 0.261 174 L C -0.183 176.442 176.870 -0.408 0.000 1.021 174 L CA -0.882 53.776 54.840 -0.302 0.000 0.823 174 L CB 2.277 44.132 42.059 -0.340 0.000 1.366 174 L HN 0.616 nan 8.230 nan 0.000 0.423 175 T N -0.567 113.704 114.554 -0.472 0.000 2.829 175 T HA 0.721 5.072 4.350 0.002 0.000 0.280 175 T C -0.657 173.719 174.700 -0.540 0.000 0.999 175 T CA -0.689 61.046 62.100 -0.609 0.000 0.983 175 T CB 1.272 69.748 68.868 -0.654 0.000 0.968 175 T HN 0.365 nan 8.240 nan 0.000 0.446 176 L N 4.428 125.320 121.223 -0.551 0.000 2.280 176 L HA 0.487 4.828 4.340 0.002 0.000 0.287 176 L C -2.240 174.431 176.870 -0.332 0.000 1.023 176 L CA -2.462 51.931 54.840 -0.745 0.000 0.819 176 L CB 1.690 43.181 42.059 -0.948 0.000 1.212 176 L HN 0.451 nan 8.230 nan 0.000 0.420 177 P HA 0.131 nan 4.420 nan 0.000 0.276 177 P C -0.427 177.057 177.300 0.306 0.000 1.230 177 P CA -0.338 62.793 63.100 0.052 0.000 0.776 177 P CB 1.820 33.540 31.700 0.035 0.000 0.888 178 A N 2.981 125.922 122.820 0.202 0.000 2.705 178 A HA 0.531 4.852 4.320 0.002 0.000 0.294 178 A C 0.832 178.486 177.584 0.116 0.000 1.039 178 A CA -0.379 51.779 52.037 0.202 0.000 1.005 178 A CB -0.331 18.784 19.000 0.192 0.000 1.192 178 A HN 0.579 nan 8.150 nan 0.000 0.513 179 G N -1.382 107.480 108.800 0.103 0.000 2.588 179 G HA2 0.344 4.306 3.960 0.002 0.000 0.281 179 G HA3 0.344 4.306 3.960 0.002 0.000 0.281 179 G C 0.678 175.610 174.900 0.053 0.000 1.236 179 G CA -0.044 45.095 45.100 0.065 0.000 0.969 179 G HN 0.250 nan 8.290 nan 0.000 0.504 180 Q N -0.697 119.126 119.800 0.037 0.000 2.124 180 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 180 Q C 1.876 177.894 176.000 0.030 0.000 0.977 180 Q CA 2.171 57.992 55.803 0.030 0.000 0.850 180 Q CB -0.184 28.567 28.738 0.022 0.000 0.901 180 Q HN 0.607 nan 8.270 nan 0.000 0.429 181 D N 0.267 120.687 120.400 0.034 0.000 2.178 181 D HA -0.150 4.491 4.640 0.002 0.000 0.201 181 D C 1.137 177.460 176.300 0.038 0.000 0.980 181 D CA 1.301 55.321 54.000 0.033 0.000 0.842 181 D CB -0.122 40.699 40.800 0.035 0.000 0.948 181 D HN 0.446 nan 8.370 nan 0.000 0.472 182 D N 0.584 121.019 120.400 0.058 0.000 2.123 182 D HA -0.119 4.522 4.640 0.002 0.000 0.200 182 D C 1.933 178.221 176.300 -0.021 0.000 0.976 182 D CA 0.580 54.616 54.000 0.060 0.000 0.831 182 D CB -0.008 40.895 40.800 0.171 0.000 0.974 182 D HN 0.242 nan 8.370 nan 0.000 0.469 183 K N 0.943 121.343 120.400 0.000 0.000 2.097 183 K HA -0.155 4.166 4.320 0.002 0.000 0.206 183 K C 2.066 178.660 176.600 -0.010 0.000 1.049 183 K CA 1.101 57.381 56.287 -0.012 0.000 0.933 183 K CB 0.159 32.670 32.500 0.018 0.000 0.717 183 K HN 0.108 nan 8.250 nan 0.000 0.442 184 Q N -0.037 119.764 119.800 0.002 0.000 2.172 184 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 184 Q C 2.181 178.178 176.000 -0.005 0.000 0.964 184 Q CA 1.133 56.939 55.803 0.004 0.000 0.855 184 Q CB 0.030 28.774 28.738 0.011 0.000 0.918 184 Q HN 0.456 nan 8.270 nan 0.000 0.444 185 Q N 0.950 120.745 119.800 -0.009 0.000 2.016 185 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 185 Q C 2.102 178.082 176.000 -0.034 0.000 0.978 185 Q CA 1.013 56.809 55.803 -0.011 0.000 0.833 185 Q CB 0.034 28.775 28.738 0.005 0.000 0.895 185 Q HN 0.350 nan 8.270 nan 0.000 0.427 186 L N -0.304 120.870 121.223 -0.082 0.000 2.056 186 L HA -0.083 4.258 4.340 0.002 0.000 0.207 186 L C 2.458 179.295 176.870 -0.054 0.000 1.078 186 L CA 1.033 55.809 54.840 -0.106 0.000 0.749 186 L CB -0.711 41.209 42.059 -0.232 0.000 0.901 186 L HN 0.414 nan 8.230 nan 0.000 0.433 187 G N -0.315 108.464 108.800 -0.034 0.000 2.418 187 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 187 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 187 G C 1.583 176.480 174.900 -0.006 0.000 1.158 187 G CA 0.743 45.840 45.100 -0.006 0.000 0.771 187 G HN 0.486 nan 8.290 nan 0.000 0.545 188 G N 0.176 108.971 108.800 -0.008 0.000 2.408 188 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 188 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 188 G C 1.484 176.375 174.900 -0.014 0.000 1.150 188 G CA 1.188 46.283 45.100 -0.007 0.000 0.776 188 G HN 0.419 nan 8.290 nan 0.000 0.542 189 D N 0.237 120.626 120.400 -0.019 0.000 2.117 189 D HA -0.099 4.542 4.640 0.002 0.000 0.197 189 D C 2.659 178.934 176.300 -0.041 0.000 0.987 189 D CA 0.965 54.950 54.000 -0.024 0.000 0.829 189 D CB 0.111 40.901 40.800 -0.017 0.000 0.961 189 D HN 0.189 nan 8.370 nan 0.000 0.460 190 V N 0.653 120.541 119.914 -0.043 0.000 2.358 190 V HA -0.204 3.917 4.120 0.002 0.000 0.246 190 V C 2.754 178.816 176.094 -0.054 0.000 1.047 190 V CA 0.916 63.178 62.300 -0.064 0.000 1.035 190 V CB -0.284 31.517 31.823 -0.036 0.000 0.658 190 V HN 0.091 nan 8.190 nan 0.000 0.452 191 V N 0.880 120.779 119.914 -0.025 0.000 2.255 191 V HA -0.251 3.870 4.120 0.002 0.000 0.247 191 V C 2.731 178.811 176.094 -0.023 0.000 1.051 191 V CA 2.480 64.772 62.300 -0.014 0.000 1.018 191 V CB -0.887 30.936 31.823 -0.001 0.000 0.641 191 V HN 0.762 nan 8.190 nan 0.000 0.445 192 S N -0.015 115.669 115.700 -0.026 0.000 2.474 192 S HA -0.157 4.314 4.470 0.002 0.000 0.235 192 S C 1.960 176.535 174.600 -0.041 0.000 0.997 192 S CA 1.179 59.363 58.200 -0.027 0.000 0.949 192 S CB -0.382 62.805 63.200 -0.022 0.000 0.766 192 S HN 0.613 nan 8.310 nan 0.000 0.517 193 R N 0.353 120.815 120.500 -0.063 0.000 2.223 193 R HA 0.103 4.444 4.340 0.002 0.000 0.198 193 R C 1.981 178.215 176.300 -0.110 0.000 0.984 193 R CA 1.325 57.370 56.100 -0.090 0.000 1.018 193 R CB -0.019 30.209 30.300 -0.121 0.000 0.945 193 R HN 0.746 nan 8.270 nan 0.000 0.479 194 T N -4.791 109.704 114.554 -0.098 0.000 2.975 194 T HA 0.187 4.538 4.350 0.002 0.000 0.261 194 T C 1.333 176.028 174.700 -0.007 0.000 0.984 194 T CA 0.484 62.541 62.100 -0.073 0.000 0.911 194 T CB 1.095 69.905 68.868 -0.097 0.000 1.127 194 T HN 0.243 nan 8.240 nan 0.000 0.514 195 G N 1.793 110.587 108.800 -0.011 0.000 2.166 195 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 195 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 195 G C 0.587 175.498 174.900 0.019 0.000 0.986 195 G CA 0.303 45.406 45.100 0.005 0.000 0.683 195 G HN 1.442 nan 8.290 nan 0.000 0.527 196 C N -1.098 118.218 119.300 0.026 0.000 2.745 196 C HA 0.619 5.080 4.460 0.002 0.000 0.387 196 C C -1.081 173.927 174.990 0.030 0.000 1.312 196 C CA -1.938 57.104 59.018 0.040 0.000 2.204 196 C CB 0.222 27.997 27.740 0.058 0.000 2.686 196 C HN 0.342 nan 8.230 nan 0.000 0.705 197 P HA 0.211 nan 4.420 nan 0.000 0.267 197 P C -1.917 175.399 177.300 0.027 0.000 1.205 197 P CA -0.581 62.535 63.100 0.025 0.000 0.765 197 P CB 0.106 31.821 31.700 0.025 0.000 0.828 198 P HA -0.191 nan 4.420 nan 0.000 0.217 198 P C 1.401 178.718 177.300 0.028 0.000 1.148 198 P CA 0.913 64.026 63.100 0.022 0.000 0.828 198 P CB 0.021 31.731 31.700 0.017 0.000 0.783 199 V N -0.638 119.293 119.914 0.028 0.000 2.970 199 V HA -0.094 4.027 4.120 0.002 0.000 0.260 199 V C 1.976 178.094 176.094 0.041 0.000 1.100 199 V CA 1.797 64.117 62.300 0.032 0.000 1.122 199 V CB -1.279 30.560 31.823 0.026 0.000 0.721 199 V HN 0.055 nan 8.190 nan 0.000 0.483 200 A N 0.216 123.061 122.820 0.042 0.000 2.019 200 A HA -0.086 4.236 4.320 0.002 0.000 0.219 200 A C 2.059 179.685 177.584 0.071 0.000 1.164 200 A CA 1.945 54.013 52.037 0.052 0.000 0.644 200 A CB -0.550 18.481 19.000 0.052 0.000 0.805 200 A HN 1.096 nan 8.150 nan 0.000 0.449 201 V N -2.738 117.217 119.914 0.068 0.000 3.647 201 V HA 0.083 4.204 4.120 0.002 0.000 0.279 201 V C 1.566 177.715 176.094 0.092 0.000 1.314 201 V CA 1.395 63.745 62.300 0.082 0.000 1.125 201 V CB -1.037 30.820 31.823 0.057 0.000 0.907 201 V HN 0.583 nan 8.190 nan 0.000 0.434 202 T N -1.779 112.827 114.554 0.085 0.000 3.086 202 T HA 0.169 4.520 4.350 0.002 0.000 0.250 202 T C 0.872 175.643 174.700 0.119 0.000 1.074 202 T CA 0.663 62.815 62.100 0.087 0.000 0.988 202 T CB -0.282 68.623 68.868 0.061 0.000 0.988 202 T HN 0.743 nan 8.240 nan 0.000 0.530 203 T N -1.965 112.674 114.554 0.141 0.000 2.937 203 T HA 0.566 4.917 4.350 0.002 0.000 0.283 203 T C -1.460 173.421 174.700 0.300 0.000 1.012 203 T CA -1.092 61.106 62.100 0.164 0.000 0.997 203 T CB 1.953 70.875 68.868 0.090 0.000 1.136 203 T HN 0.453 nan 8.240 nan 0.000 0.551 204 W N 2.122 123.468 121.300 0.077 0.000 3.036 204 W HA 0.398 5.058 4.660 0.001 0.000 0.337 204 W C -2.840 173.745 176.519 0.109 0.000 1.055 204 W CA -1.812 55.600 57.345 0.112 0.000 1.248 204 W CB 1.285 30.812 29.460 0.111 0.000 1.335 204 W HN 0.702 nan 8.180 nan 0.000 0.446 205 P HA 0.203 nan 4.420 nan 0.000 0.271 205 P C -0.753 176.270 177.300 -0.462 0.000 1.238 205 P CA -0.052 62.337 63.100 -1.185 0.000 0.794 205 P CB 0.935 32.241 31.700 -0.656 0.000 0.959 206 L N 0.233 121.240 121.223 -0.360 0.000 2.317 206 L HA 0.446 4.787 4.340 0.002 0.000 0.281 206 L C -0.132 176.732 176.870 -0.010 0.000 1.024 206 L CA -0.201 54.623 54.840 -0.026 0.000 0.810 206 L CB 1.699 43.849 42.059 0.151 0.000 1.240 206 L HN 0.331 nan 8.230 nan 0.000 0.427 207 T N 4.424 118.990 114.554 0.019 0.000 2.906 207 T HA 0.524 4.875 4.350 0.002 0.000 0.302 207 T C -0.495 174.232 174.700 0.045 0.000 1.002 207 T CA -0.382 61.732 62.100 0.023 0.000 0.988 207 T CB 0.766 69.633 68.868 -0.002 0.000 0.972 207 T HN 0.252 nan 8.240 nan 0.000 0.447 208 L N 4.868 126.127 121.223 0.059 0.000 2.322 208 L HA 0.529 4.870 4.340 0.002 0.000 0.281 208 L C -2.500 174.406 176.870 0.061 0.000 1.014 208 L CA -2.560 52.329 54.840 0.082 0.000 0.815 208 L CB 2.110 44.254 42.059 0.142 0.000 1.247 208 L HN 0.281 nan 8.230 nan 0.000 0.421 209 P HA 0.201 nan 4.420 nan 0.000 0.280 209 P C -0.773 176.570 177.300 0.072 0.000 1.244 209 P CA -0.294 62.835 63.100 0.049 0.000 0.784 209 P CB 1.366 33.094 31.700 0.046 0.000 0.913 210 V N 0.000 119.926 119.914 0.020 0.000 2.409 210 V HA 0.000 4.121 4.120 0.002 0.000 0.244 210 V CA 0.000 62.302 62.300 0.004 0.000 1.235 210 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556