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 2wte_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSYFVTXGFN ETFLLRLLNE TSAQKEDSLV IVVPSPIVSG TRAAIESLRA DATA SEQUENCE QISRLNYPPP RIYEIEITDF NLALSKILDI ILTLPEPIIS DLTXGXRXIN DATA SEQUENCE TLILLGIIVS RKRFTVYVRD EGGGSRVISF NDNTIRALXR DYSREEXKLL DATA SEQUENCE NVLYETKGTG ITELAKXLDK SEKTLINKIA ELKKFGILTQ XXXXXKVELN DATA SEQUENCE ELGLNVIKLN KSVI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.552 176.600 -0.080 0.000 0.988 2 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 2 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 3 S N -0.423 115.175 115.700 -0.170 0.000 2.599 3 S HA 0.647 5.117 4.470 0.000 0.000 0.294 3 S C -1.711 172.707 174.600 -0.303 0.000 1.094 3 S CA -0.659 57.477 58.200 -0.108 0.000 0.931 3 S CB 0.735 63.912 63.200 -0.038 0.000 1.093 3 S HN 0.431 nan 8.310 nan 0.000 0.488 4 Y N 1.168 121.515 120.300 0.078 0.000 2.376 4 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 4 Y C -0.900 175.125 175.900 0.208 0.000 0.965 4 Y CA -0.839 57.324 58.100 0.104 0.000 1.078 4 Y CB 1.475 39.963 38.460 0.046 0.000 1.193 4 Y HN 0.637 nan 8.280 nan 0.000 0.452 5 F N 5.213 125.242 119.950 0.132 0.000 2.612 5 F HA 0.712 5.239 4.527 0.000 0.000 0.332 5 F C -1.356 174.485 175.800 0.068 0.000 1.167 5 F CA -1.387 56.662 58.000 0.083 0.000 0.970 5 F CB 0.644 39.663 39.000 0.032 0.000 1.234 5 F HN 0.288 nan 8.300 nan 0.000 0.453 6 V N 1.858 121.731 119.914 -0.070 0.000 3.182 6 V HA 0.838 4.958 4.120 0.000 0.000 0.308 6 V C -0.807 175.177 176.094 -0.183 0.000 1.240 6 V CA -0.542 61.655 62.300 -0.172 0.000 1.063 6 V CB 1.308 33.121 31.823 -0.016 0.000 1.076 6 V HN 0.787 nan 8.190 nan 0.000 0.446 10 F N 1.647 121.620 119.950 0.039 0.000 2.727 10 F HA 0.472 4.999 4.527 0.000 0.000 0.302 10 F C 0.770 176.597 175.800 0.045 0.000 1.097 10 F CA -0.873 57.148 58.000 0.036 0.000 1.330 10 F CB 0.122 39.141 39.000 0.031 0.000 1.084 10 F HN 0.165 nan 8.300 nan 0.000 0.578 11 N N 1.100 119.932 118.700 0.220 0.000 2.504 11 N HA 0.037 4.777 4.740 0.000 0.000 0.280 11 N C 0.755 176.353 175.510 0.147 0.000 1.052 11 N CA -0.025 53.126 53.050 0.169 0.000 0.887 11 N CB 1.257 39.862 38.487 0.197 0.000 1.323 11 N HN 0.141 nan 8.380 nan 0.000 0.509 12 E N 1.892 122.144 120.200 0.086 0.000 2.481 12 E HA -0.087 4.263 4.350 0.000 0.000 0.195 12 E C 0.844 177.458 176.600 0.024 0.000 1.047 12 E CA 0.784 57.221 56.400 0.062 0.000 0.867 12 E CB -0.366 29.358 29.700 0.041 0.000 0.858 12 E HN 0.644 nan 8.360 nan 0.000 0.513 13 T N -1.497 113.028 114.554 -0.048 0.000 2.867 13 T HA -0.094 4.256 4.350 0.000 0.000 0.268 13 T C 1.667 176.240 174.700 -0.211 0.000 1.057 13 T CA 0.656 62.653 62.100 -0.172 0.000 1.136 13 T CB -0.640 68.052 68.868 -0.293 0.000 0.874 13 T HN 0.068 nan 8.240 nan 0.000 0.466 14 F N 0.945 120.884 119.950 -0.019 0.000 2.186 14 F HA 0.190 4.718 4.527 0.000 0.000 0.299 14 F C 2.168 177.934 175.800 -0.058 0.000 1.090 14 F CA 0.437 58.417 58.000 -0.033 0.000 1.307 14 F CB -0.751 38.236 39.000 -0.022 0.000 1.019 14 F HN 0.147 nan 8.300 nan 0.000 0.489 15 L N 0.109 121.400 121.223 0.112 0.000 2.056 15 L HA -0.133 4.207 4.340 0.000 0.000 0.207 15 L C 1.996 178.812 176.870 -0.090 0.000 1.078 15 L CA 1.688 56.529 54.840 0.001 0.000 0.749 15 L CB -0.887 41.171 42.059 -0.002 0.000 0.901 15 L HN 0.118 nan 8.230 nan 0.000 0.433 16 L N -0.729 120.459 121.223 -0.057 0.000 2.083 16 L HA -0.209 4.131 4.340 0.000 0.000 0.209 16 L C 2.792 179.617 176.870 -0.076 0.000 1.083 16 L CA 1.505 56.315 54.840 -0.050 0.000 0.752 16 L CB -0.548 41.524 42.059 0.021 0.000 0.899 16 L HN 0.299 nan 8.230 nan 0.000 0.433 17 R N 0.172 120.627 120.500 -0.076 0.000 2.081 17 R HA -0.217 4.123 4.340 0.000 0.000 0.235 17 R C 2.337 178.559 176.300 -0.130 0.000 1.131 17 R CA 1.528 57.578 56.100 -0.083 0.000 0.960 17 R CB -0.284 29.971 30.300 -0.074 0.000 0.856 17 R HN 0.174 nan 8.270 nan 0.000 0.436 18 L N 1.072 122.208 121.223 -0.145 0.000 2.012 18 L HA -0.169 4.171 4.340 0.000 0.000 0.210 18 L C 2.020 178.761 176.870 -0.215 0.000 1.073 18 L CA 1.713 56.438 54.840 -0.192 0.000 0.748 18 L CB -0.440 41.560 42.059 -0.098 0.000 0.891 18 L HN 0.247 nan 8.230 nan 0.000 0.431 19 L N -0.636 120.354 121.223 -0.387 0.000 2.046 19 L HA -0.233 4.107 4.340 0.000 0.000 0.208 19 L C 2.374 178.982 176.870 -0.437 0.000 1.077 19 L CA 1.691 56.111 54.840 -0.699 0.000 0.747 19 L CB -0.752 40.586 42.059 -1.203 0.000 0.896 19 L HN 0.434 nan 8.230 nan 0.000 0.432 20 N N 0.236 118.805 118.700 -0.218 0.000 2.084 20 N HA -0.256 4.484 4.740 0.000 0.000 0.190 20 N C 1.798 177.301 175.510 -0.012 0.000 1.030 20 N CA 1.433 54.489 53.050 0.010 0.000 0.849 20 N CB 0.009 38.537 38.487 0.068 0.000 1.012 20 N HN 0.161 nan 8.380 nan 0.000 0.423 21 E N -0.726 119.435 120.200 -0.065 0.000 2.153 21 E HA -0.100 4.250 4.350 0.000 0.000 0.194 21 E C 1.068 177.660 176.600 -0.012 0.000 0.988 21 E CA 1.646 58.010 56.400 -0.060 0.000 0.811 21 E CB -0.359 29.239 29.700 -0.169 0.000 0.746 21 E HN 0.550 nan 8.360 nan 0.000 0.466 22 T N -3.133 111.426 114.554 0.009 0.000 3.176 22 T HA 0.266 4.616 4.350 0.000 0.000 0.263 22 T C 0.179 174.951 174.700 0.121 0.000 1.021 22 T CA 0.206 62.362 62.100 0.093 0.000 0.905 22 T CB -0.213 68.760 68.868 0.174 0.000 1.057 22 T HN -0.015 nan 8.240 nan 0.000 0.558 23 S N 0.885 116.633 115.700 0.081 0.000 3.697 23 S HA -0.103 4.367 4.470 0.000 0.000 0.388 23 S C 0.659 175.335 174.600 0.127 0.000 0.941 23 S CA 0.121 58.379 58.200 0.098 0.000 1.247 23 S CB -2.237 61.014 63.200 0.084 0.000 0.904 23 S HN 1.303 nan 8.310 nan 0.000 0.518 24 A N 1.506 124.372 122.820 0.077 0.000 2.511 24 A HA 0.405 4.725 4.320 0.000 0.000 0.242 24 A C 0.639 178.310 177.584 0.145 0.000 1.069 24 A CA 0.254 52.331 52.037 0.067 0.000 0.763 24 A CB 0.258 18.997 19.000 -0.436 0.000 1.001 24 A HN 0.438 nan 8.150 nan 0.000 0.498 25 Q N 1.048 120.946 119.800 0.163 0.000 2.257 25 Q HA 0.232 4.573 4.340 0.000 0.000 0.262 25 Q C 0.809 176.889 176.000 0.133 0.000 0.997 25 Q CA -0.613 55.275 55.803 0.141 0.000 0.873 25 Q CB 1.644 30.448 28.738 0.109 0.000 1.312 25 Q HN 0.882 nan 8.270 nan 0.000 0.450 26 K N 1.225 121.693 120.400 0.113 0.000 2.160 26 K HA -0.209 4.111 4.320 0.000 0.000 0.206 26 K C 0.535 177.183 176.600 0.080 0.000 1.047 26 K CA 1.681 58.024 56.287 0.093 0.000 0.930 26 K CB 0.407 32.946 32.500 0.064 0.000 0.720 26 K HN 0.430 nan 8.250 nan 0.000 0.450 27 E N 0.810 121.056 120.200 0.076 0.000 2.435 27 E HA 0.003 4.353 4.350 0.000 0.000 0.195 27 E C -0.283 176.364 176.600 0.077 0.000 1.029 27 E CA 0.248 56.687 56.400 0.065 0.000 0.865 27 E CB 0.109 29.840 29.700 0.052 0.000 0.833 27 E HN 0.274 nan 8.360 nan 0.000 0.510 28 D N 0.383 120.849 120.400 0.109 0.000 2.368 28 D HA 0.080 4.720 4.640 0.000 0.000 0.240 28 D C -0.242 176.143 176.300 0.141 0.000 1.169 28 D CA 0.267 54.352 54.000 0.140 0.000 0.906 28 D CB 0.896 41.851 40.800 0.258 0.000 1.187 28 D HN -0.160 nan 8.370 nan 0.000 0.435 29 S N 0.652 116.433 115.700 0.135 0.000 2.438 29 S HA 0.365 4.835 4.470 0.000 0.000 0.293 29 S C -0.303 174.416 174.600 0.198 0.000 1.141 29 S CA -0.680 57.594 58.200 0.124 0.000 1.080 29 S CB 0.677 63.919 63.200 0.070 0.000 0.978 29 S HN 0.255 nan 8.310 nan 0.000 0.479 30 L N 5.758 127.086 121.223 0.174 0.000 2.319 30 L HA 0.675 5.015 4.340 0.000 0.000 0.281 30 L C -1.161 175.815 176.870 0.176 0.000 1.005 30 L CA -0.375 54.584 54.840 0.198 0.000 0.828 30 L CB 1.214 43.331 42.059 0.097 0.000 1.227 30 L HN 0.411 nan 8.230 nan 0.000 0.415 31 V N 6.618 126.677 119.914 0.242 0.000 2.540 31 V HA 0.551 4.672 4.120 0.000 0.000 0.302 31 V C -0.096 176.225 176.094 0.378 0.000 1.035 31 V CA -0.447 62.029 62.300 0.294 0.000 0.873 31 V CB 1.800 33.766 31.823 0.239 0.000 0.992 31 V HN 0.626 nan 8.190 nan 0.000 0.428 32 I N 4.634 125.377 120.570 0.289 0.000 2.436 32 I HA 0.533 4.703 4.170 0.000 0.000 0.289 32 I C -0.684 175.582 176.117 0.249 0.000 1.010 32 I CA -0.899 60.532 61.300 0.218 0.000 1.098 32 I CB 2.138 40.203 38.000 0.110 0.000 1.266 32 I HN 0.391 nan 8.210 nan 0.000 0.434 33 V N 8.100 128.141 119.914 0.212 0.000 2.459 33 V HA 0.739 4.859 4.120 0.000 0.000 0.295 33 V C -0.510 175.637 176.094 0.088 0.000 1.029 33 V CA -0.296 62.124 62.300 0.200 0.000 0.874 33 V CB 1.915 33.880 31.823 0.237 0.000 0.985 33 V HN 0.522 nan 8.190 nan 0.000 0.438 34 V N 4.748 124.715 119.914 0.089 0.000 3.040 34 V HA 0.810 4.930 4.120 0.000 0.000 0.312 34 V C -2.790 173.335 176.094 0.051 0.000 1.115 34 V CA -2.390 59.943 62.300 0.054 0.000 0.998 34 V CB 1.959 33.817 31.823 0.057 0.000 1.042 34 V HN 0.738 nan 8.190 nan 0.000 0.433 35 P HA 0.224 nan 4.420 nan 0.000 0.272 35 P C -0.374 176.952 177.300 0.043 0.000 1.223 35 P CA 0.207 63.327 63.100 0.034 0.000 0.784 35 P CB 1.252 32.966 31.700 0.024 0.000 0.923 36 S N 2.010 117.734 115.700 0.040 0.000 2.489 36 S HA 0.553 5.024 4.470 0.000 0.000 0.291 36 S C -2.075 172.545 174.600 0.034 0.000 1.151 36 S CA -1.474 56.749 58.200 0.039 0.000 1.082 36 S CB -0.216 63.006 63.200 0.038 0.000 1.019 36 S HN 0.296 nan 8.310 nan 0.000 0.492 37 P HA 0.383 nan 4.420 nan 0.000 0.276 37 P C -0.858 176.469 177.300 0.044 0.000 1.252 37 P CA -0.573 62.548 63.100 0.035 0.000 0.802 37 P CB 0.464 32.181 31.700 0.029 0.000 1.035 38 I N 1.581 122.177 120.570 0.043 0.000 2.322 38 I HA 0.082 4.252 4.170 0.000 0.000 0.292 38 I C 1.075 177.224 176.117 0.053 0.000 1.060 38 I CA -0.861 60.471 61.300 0.054 0.000 1.309 38 I CB 0.773 38.798 38.000 0.043 0.000 1.415 38 I HN 0.148 nan 8.210 nan 0.000 0.492 39 V N 2.695 122.657 119.914 0.081 0.000 3.185 39 V HA 0.187 4.307 4.120 0.000 0.000 0.305 39 V C 1.256 177.360 176.094 0.016 0.000 1.090 39 V CA -0.156 62.181 62.300 0.063 0.000 1.107 39 V CB 1.260 33.152 31.823 0.115 0.000 1.061 39 V HN 0.810 nan 8.190 nan 0.000 0.480 40 S N 3.090 118.763 115.700 -0.045 0.000 2.374 40 S HA -0.123 4.347 4.470 0.000 0.000 0.227 40 S C 1.910 176.417 174.600 -0.155 0.000 1.037 40 S CA 1.859 60.007 58.200 -0.087 0.000 1.024 40 S CB -0.873 62.266 63.200 -0.102 0.000 0.861 40 S HN 1.240 nan 8.310 nan 0.000 0.456 41 G N 1.065 109.658 108.800 -0.345 0.000 2.422 41 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 41 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 41 G C 1.440 176.263 174.900 -0.129 0.000 1.146 41 G CA 1.430 46.158 45.100 -0.620 0.000 0.769 41 G HN 0.509 nan 8.290 nan 0.000 0.547 42 T N 0.526 115.159 114.554 0.131 0.000 2.812 42 T HA -0.028 4.322 4.350 0.000 0.000 0.264 42 T C 2.477 177.232 174.700 0.092 0.000 1.042 42 T CA 0.870 63.103 62.100 0.223 0.000 1.140 42 T CB -0.110 68.903 68.868 0.241 0.000 0.870 42 T HN 0.235 nan 8.240 nan 0.000 0.445 43 R N 1.103 121.627 120.500 0.041 0.000 2.091 43 R HA -0.028 4.312 4.340 0.000 0.000 0.238 43 R C 2.780 179.084 176.300 0.007 0.000 1.136 43 R CA 1.397 57.507 56.100 0.017 0.000 0.959 43 R CB -0.462 29.838 30.300 -0.000 0.000 0.856 43 R HN 0.366 nan 8.270 nan 0.000 0.437 44 A N 1.091 123.904 122.820 -0.011 0.000 1.898 44 A HA -0.067 4.253 4.320 0.000 0.000 0.216 44 A C 2.373 179.962 177.584 0.009 0.000 1.181 44 A CA 1.518 53.545 52.037 -0.016 0.000 0.620 44 A CB -0.631 18.340 19.000 -0.049 0.000 0.819 44 A HN 0.392 nan 8.150 nan 0.000 0.442 45 A N 0.031 122.874 122.820 0.038 0.000 1.908 45 A HA -0.119 4.202 4.320 0.000 0.000 0.218 45 A C 2.120 179.732 177.584 0.046 0.000 1.181 45 A CA 1.612 53.686 52.037 0.061 0.000 0.627 45 A CB -0.633 18.437 19.000 0.117 0.000 0.818 45 A HN 0.500 nan 8.150 nan 0.000 0.445 46 I N -0.555 120.041 120.570 0.044 0.000 2.226 46 I HA -0.205 3.965 4.170 0.000 0.000 0.245 46 I C 2.445 178.572 176.117 0.017 0.000 1.100 46 I CA 1.233 62.551 61.300 0.030 0.000 1.374 46 I CB -0.288 37.728 38.000 0.027 0.000 1.057 46 I HN 0.251 nan 8.210 nan 0.000 0.413 47 E N 0.161 120.367 120.200 0.011 0.000 2.106 47 E HA -0.182 4.168 4.350 0.000 0.000 0.192 47 E C 2.285 178.887 176.600 0.004 0.000 0.984 47 E CA 1.228 57.630 56.400 0.003 0.000 0.806 47 E CB -0.377 29.321 29.700 -0.003 0.000 0.750 47 E HN 0.309 nan 8.360 nan 0.000 0.458 48 S N 0.500 116.204 115.700 0.007 0.000 2.356 48 S HA -0.133 4.338 4.470 0.000 0.000 0.223 48 S C 2.004 176.610 174.600 0.010 0.000 1.032 48 S CA 1.001 59.204 58.200 0.005 0.000 1.005 48 S CB -0.221 62.983 63.200 0.007 0.000 0.867 48 S HN 0.203 nan 8.310 nan 0.000 0.449 49 L N 1.865 123.099 121.223 0.019 0.000 2.012 49 L HA -0.057 4.284 4.340 0.000 0.000 0.210 49 L C 2.464 179.349 176.870 0.025 0.000 1.073 49 L CA 1.909 56.765 54.840 0.025 0.000 0.748 49 L CB -0.624 41.452 42.059 0.028 0.000 0.891 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 R N -0.583 119.928 120.500 0.017 0.000 2.081 50 R HA -0.131 4.209 4.340 0.000 0.000 0.235 50 R C 2.292 178.597 176.300 0.008 0.000 1.131 50 R CA 1.349 57.457 56.100 0.014 0.000 0.960 50 R CB -0.687 29.616 30.300 0.005 0.000 0.856 50 R HN 0.579 nan 8.270 nan 0.000 0.436 51 A N 0.853 123.674 122.820 0.002 0.000 1.877 51 A HA -0.188 4.132 4.320 0.000 0.000 0.216 51 A C 2.057 179.633 177.584 -0.014 0.000 1.186 51 A CA 1.142 53.174 52.037 -0.008 0.000 0.620 51 A CB -0.301 18.693 19.000 -0.010 0.000 0.822 51 A HN 0.195 nan 8.150 nan 0.000 0.443 52 Q N -0.279 119.517 119.800 -0.006 0.000 2.050 52 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 52 Q C 2.184 178.169 176.000 -0.024 0.000 0.980 52 Q CA 1.351 57.145 55.803 -0.015 0.000 0.840 52 Q CB -0.491 28.253 28.738 0.010 0.000 0.898 52 Q HN 0.765 nan 8.270 nan 0.000 0.424 53 I N 0.673 121.266 120.570 0.038 0.000 2.151 53 I HA -0.314 3.856 4.170 0.000 0.000 0.243 53 I C 2.281 178.393 176.117 -0.009 0.000 1.080 53 I CA 1.079 62.429 61.300 0.083 0.000 1.339 53 I CB -0.250 37.819 38.000 0.114 0.000 1.039 53 I HN 0.097 nan 8.210 nan 0.000 0.409 54 S N 0.142 115.833 115.700 -0.015 0.000 2.359 54 S HA -0.262 4.208 4.470 0.000 0.000 0.224 54 S C 2.061 176.620 174.600 -0.068 0.000 1.035 54 S CA 1.511 59.692 58.200 -0.031 0.000 1.018 54 S CB -0.403 62.784 63.200 -0.021 0.000 0.876 54 S HN 0.371 nan 8.310 nan 0.000 0.448 55 R N 0.686 121.136 120.500 -0.082 0.000 2.105 55 R HA 0.011 4.351 4.340 0.000 0.000 0.239 55 R C 1.416 177.614 176.300 -0.169 0.000 1.135 55 R CA 1.112 57.150 56.100 -0.104 0.000 0.967 55 R CB -0.181 30.065 30.300 -0.091 0.000 0.861 55 R HN 0.359 nan 8.270 nan 0.000 0.442 56 L N 0.846 121.902 121.223 -0.279 0.000 2.628 56 L HA 0.135 4.476 4.340 0.000 0.000 0.229 56 L C -0.178 176.395 176.870 -0.494 0.000 1.137 56 L CA -0.181 54.352 54.840 -0.512 0.000 0.909 56 L CB 0.082 41.566 42.059 -0.958 0.000 1.137 56 L HN 0.265 nan 8.230 nan 0.000 0.470 57 N N -0.300 118.261 118.700 -0.231 0.000 2.727 57 N HA -0.235 4.505 4.740 0.000 0.000 0.249 57 N C -0.539 174.980 175.510 0.016 0.000 1.048 57 N CA 0.885 53.881 53.050 -0.091 0.000 0.714 57 N CB -1.071 37.377 38.487 -0.065 0.000 0.959 57 N HN 0.232 nan 8.380 nan 0.000 0.544 58 Y N 0.465 120.747 120.300 -0.031 0.000 2.334 58 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 58 Y C -1.554 174.327 175.900 -0.031 0.000 1.308 58 Y CA -2.346 55.726 58.100 -0.046 0.000 1.389 58 Y CB -0.175 38.237 38.460 -0.080 0.000 1.328 58 Y HN -0.011 nan 8.280 nan 0.000 0.532 59 P HA 0.078 nan 4.420 nan 0.000 0.271 59 P C -2.666 174.669 177.300 0.060 0.000 1.226 59 P CA -1.190 61.956 63.100 0.077 0.000 0.765 59 P CB 0.312 32.054 31.700 0.069 0.000 0.835 60 P HA 0.181 nan 4.420 nan 0.000 0.271 60 P C -2.394 174.925 177.300 0.032 0.000 1.216 60 P CA -1.674 61.449 63.100 0.038 0.000 0.771 60 P CB -0.487 31.229 31.700 0.028 0.000 0.864 61 P HA 0.287 nan 4.420 nan 0.000 0.279 61 P C -0.381 176.916 177.300 -0.005 0.000 1.239 61 P CA -0.299 62.816 63.100 0.025 0.000 0.789 61 P CB 1.089 32.802 31.700 0.021 0.000 0.933 62 R N 2.843 123.345 120.500 0.002 0.000 2.229 62 R HA 0.529 4.870 4.340 0.000 0.000 0.328 62 R C -0.047 176.145 176.300 -0.180 0.000 1.009 62 R CA -0.558 55.479 56.100 -0.104 0.000 0.864 62 R CB 0.675 30.963 30.300 -0.020 0.000 1.085 62 R HN 0.501 nan 8.270 nan 0.000 0.453 63 I N 3.966 124.339 120.570 -0.328 0.000 2.378 63 I HA 0.300 4.470 4.170 0.000 0.000 0.291 63 I C -0.773 175.075 176.117 -0.450 0.000 0.992 63 I CA -0.856 60.306 61.300 -0.229 0.000 1.154 63 I CB 1.117 39.060 38.000 -0.095 0.000 1.315 63 I HN 0.453 nan 8.210 nan 0.000 0.448 64 Y N 4.044 124.381 120.300 0.060 0.000 2.364 64 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 64 Y C 0.185 176.114 175.900 0.048 0.000 0.975 64 Y CA -0.888 57.242 58.100 0.050 0.000 1.089 64 Y CB 1.718 40.212 38.460 0.056 0.000 1.192 64 Y HN 0.510 nan 8.280 nan 0.000 0.454 65 E N 4.511 124.813 120.200 0.170 0.000 2.166 65 E HA 0.652 5.002 4.350 0.000 0.000 0.275 65 E C -1.123 175.540 176.600 0.105 0.000 0.941 65 E CA -0.806 55.660 56.400 0.110 0.000 0.784 65 E CB 1.826 31.566 29.700 0.068 0.000 1.115 65 E HN 0.711 nan 8.360 nan 0.000 0.399 66 I N -0.981 119.637 120.570 0.080 0.000 2.934 66 I HA 0.497 4.667 4.170 0.000 0.000 0.306 66 I C -0.628 175.509 176.117 0.034 0.000 1.110 66 I CA -1.105 60.229 61.300 0.056 0.000 1.019 66 I CB 2.371 40.402 38.000 0.051 0.000 1.227 66 I HN 0.361 nan 8.210 nan 0.000 0.434 67 E N 4.269 124.482 120.200 0.023 0.000 2.331 67 E HA 0.426 4.776 4.350 0.000 0.000 0.272 67 E C -1.035 175.569 176.600 0.006 0.000 1.036 67 E CA -0.295 56.114 56.400 0.015 0.000 0.864 67 E CB 2.260 31.967 29.700 0.012 0.000 1.035 67 E HN 0.513 nan 8.360 nan 0.000 0.408 68 I N 1.620 122.193 120.570 0.005 0.000 2.714 68 I HA 0.034 4.204 4.170 0.000 0.000 0.276 68 I C 0.888 177.009 176.117 0.008 0.000 1.196 68 I CA -0.035 61.264 61.300 -0.001 0.000 1.068 68 I CB 1.218 39.214 38.000 -0.005 0.000 1.291 68 I HN 0.459 nan 8.210 nan 0.000 0.530 69 T N -1.222 113.338 114.554 0.010 0.000 2.985 69 T HA 0.307 4.657 4.350 0.000 0.000 0.254 69 T C 0.168 174.886 174.700 0.029 0.000 1.021 69 T CA 0.056 62.166 62.100 0.018 0.000 0.957 69 T CB 0.184 69.061 68.868 0.016 0.000 1.047 69 T HN 0.386 nan 8.240 nan 0.000 0.511 70 D N -0.712 119.707 120.400 0.032 0.000 2.927 70 D HA 0.377 5.017 4.640 0.000 0.000 0.219 70 D C 0.159 176.506 176.300 0.077 0.000 1.248 70 D CA -0.822 53.215 54.000 0.061 0.000 0.861 70 D CB 1.064 41.892 40.800 0.046 0.000 1.677 70 D HN -0.112 nan 8.370 nan 0.000 0.511 71 F N 3.582 123.530 119.950 -0.004 0.000 2.043 71 F HA -0.155 4.372 4.527 0.000 0.000 0.297 71 F C 1.595 177.393 175.800 -0.003 0.000 1.121 71 F CA 1.746 59.743 58.000 -0.005 0.000 1.199 71 F CB -0.120 38.876 39.000 -0.007 0.000 0.968 71 F HN 0.414 nan 8.300 nan 0.000 0.478 72 N N 0.636 119.415 118.700 0.133 0.000 2.188 72 N HA -0.123 4.617 4.740 0.000 0.000 0.184 72 N C 2.055 177.521 175.510 -0.072 0.000 1.018 72 N CA 1.522 54.579 53.050 0.011 0.000 0.858 72 N CB -0.422 38.150 38.487 0.140 0.000 0.989 72 N HN 0.365 nan 8.380 nan 0.000 0.426 73 L N 0.846 122.049 121.223 -0.032 0.000 2.046 73 L HA -0.116 4.224 4.340 0.000 0.000 0.208 73 L C 2.518 179.343 176.870 -0.075 0.000 1.077 73 L CA 1.140 55.957 54.840 -0.039 0.000 0.747 73 L CB -0.476 41.575 42.059 -0.013 0.000 0.896 73 L HN 0.106 nan 8.230 nan 0.000 0.432 74 A N -0.147 122.610 122.820 -0.105 0.000 1.897 74 A HA -0.186 4.134 4.320 0.000 0.000 0.215 74 A C 2.192 179.671 177.584 -0.175 0.000 1.181 74 A CA 1.272 53.237 52.037 -0.120 0.000 0.620 74 A CB -0.650 18.281 19.000 -0.115 0.000 0.821 74 A HN 0.296 nan 8.150 nan 0.000 0.443 75 L N 0.059 121.093 121.223 -0.314 0.000 2.079 75 L HA -0.148 4.192 4.340 0.000 0.000 0.210 75 L C 2.597 179.365 176.870 -0.170 0.000 1.081 75 L CA 2.430 57.073 54.840 -0.328 0.000 0.752 75 L CB -0.761 40.972 42.059 -0.544 0.000 0.896 75 L HN 0.376 nan 8.230 nan 0.000 0.433 76 S N -0.833 114.788 115.700 -0.131 0.000 2.365 76 S HA -0.257 4.213 4.470 0.000 0.000 0.225 76 S C 2.057 176.610 174.600 -0.079 0.000 1.039 76 S CA 1.774 59.925 58.200 -0.083 0.000 1.033 76 S CB -0.193 62.971 63.200 -0.061 0.000 0.887 76 S HN 0.570 nan 8.310 nan 0.000 0.447 77 K N 0.417 120.772 120.400 -0.077 0.000 2.057 77 K HA -0.008 4.312 4.320 0.000 0.000 0.206 77 K C 2.074 178.631 176.600 -0.071 0.000 1.050 77 K CA 1.248 57.492 56.287 -0.073 0.000 0.935 77 K CB -0.311 32.157 32.500 -0.053 0.000 0.715 77 K HN 0.359 nan 8.250 nan 0.000 0.439 78 I N 1.717 122.265 120.570 -0.037 0.000 2.208 78 I HA -0.249 3.921 4.170 0.000 0.000 0.245 78 I C 2.310 178.412 176.117 -0.026 0.000 1.097 78 I CA 1.468 62.790 61.300 0.038 0.000 1.363 78 I CB -1.018 37.014 38.000 0.053 0.000 1.051 78 I HN 0.172 nan 8.210 nan 0.000 0.413 79 L N 0.137 121.325 121.223 -0.059 0.000 2.093 79 L HA -0.217 4.124 4.340 0.000 0.000 0.208 79 L C 2.215 179.022 176.870 -0.105 0.000 1.085 79 L CA 1.135 55.932 54.840 -0.072 0.000 0.755 79 L CB -0.642 41.381 42.059 -0.059 0.000 0.904 79 L HN 0.201 nan 8.230 nan 0.000 0.435 80 D N 0.369 120.700 120.400 -0.115 0.000 2.149 80 D HA -0.186 4.454 4.640 0.000 0.000 0.198 80 D C 2.212 178.395 176.300 -0.195 0.000 0.990 80 D CA 1.377 55.295 54.000 -0.136 0.000 0.839 80 D CB -0.044 40.675 40.800 -0.135 0.000 0.948 80 D HN 0.332 nan 8.370 nan 0.000 0.460 81 I N 0.394 120.807 120.570 -0.261 0.000 2.193 81 I HA -0.192 3.978 4.170 0.000 0.000 0.240 81 I C 2.452 178.333 176.117 -0.394 0.000 1.084 81 I CA 0.602 61.666 61.300 -0.392 0.000 1.365 81 I CB -0.113 37.555 38.000 -0.553 0.000 1.064 81 I HN -0.073 nan 8.210 nan 0.000 0.410 82 I N 0.690 121.036 120.570 -0.373 0.000 2.163 82 I HA -0.314 3.856 4.170 0.000 0.000 0.243 82 I C 2.262 178.283 176.117 -0.160 0.000 1.085 82 I CA 1.602 62.740 61.300 -0.271 0.000 1.347 82 I CB -0.296 37.628 38.000 -0.126 0.000 1.044 82 I HN 0.217 nan 8.210 nan 0.000 0.408 83 L N 0.316 121.464 121.223 -0.125 0.000 2.549 83 L HA -0.127 4.213 4.340 0.000 0.000 0.229 83 L C 2.312 179.132 176.870 -0.083 0.000 1.158 83 L CA 1.298 56.089 54.840 -0.082 0.000 0.842 83 L CB -0.819 41.201 42.059 -0.065 0.000 0.952 83 L HN 0.453 nan 8.230 nan 0.000 0.452 84 T N -3.714 110.772 114.554 -0.113 0.000 3.060 84 T HA 0.207 4.557 4.350 0.000 0.000 0.249 84 T C 0.668 175.317 174.700 -0.084 0.000 1.079 84 T CA -0.220 61.824 62.100 -0.093 0.000 1.013 84 T CB -0.023 68.783 68.868 -0.104 0.000 0.975 84 T HN 0.040 nan 8.240 nan 0.000 0.518 85 L N 3.372 124.533 121.223 -0.105 0.000 2.326 85 L HA 0.424 4.764 4.340 0.000 0.000 0.278 85 L C -2.141 174.699 176.870 -0.050 0.000 1.092 85 L CA -2.524 52.264 54.840 -0.086 0.000 0.810 85 L CB 0.713 42.699 42.059 -0.122 0.000 1.153 85 L HN 0.030 nan 8.230 nan 0.000 0.439 86 P HA 0.104 nan 4.420 nan 0.000 0.271 86 P C -0.845 176.439 177.300 -0.027 0.000 1.218 86 P CA -0.260 62.826 63.100 -0.023 0.000 0.780 86 P CB 0.811 32.503 31.700 -0.014 0.000 0.901 87 E N 2.916 123.104 120.200 -0.020 0.000 2.283 87 E HA 0.330 4.680 4.350 0.000 0.000 0.267 87 E C -1.845 174.735 176.600 -0.033 0.000 1.045 87 E CA -1.848 54.541 56.400 -0.019 0.000 0.884 87 E CB 0.159 29.856 29.700 -0.005 0.000 1.106 87 E HN 0.453 nan 8.360 nan 0.000 0.408 88 P HA 0.175 nan 4.420 nan 0.000 0.276 88 P C -0.635 176.633 177.300 -0.053 0.000 1.244 88 P CA -0.109 62.972 63.100 -0.033 0.000 0.801 88 P CB 0.767 32.437 31.700 -0.050 0.000 1.006 89 I N 2.201 122.777 120.570 0.010 0.000 2.342 89 I HA 0.235 4.405 4.170 0.000 0.000 0.291 89 I C 0.357 176.478 176.117 0.007 0.000 1.010 89 I CA -0.655 60.649 61.300 0.006 0.000 1.308 89 I CB 0.561 38.609 38.000 0.079 0.000 1.400 89 I HN 0.062 nan 8.210 nan 0.000 0.488 90 I N 5.159 125.661 120.570 -0.114 0.000 2.377 90 I HA 0.442 4.612 4.170 0.000 0.000 0.293 90 I C 0.151 176.317 176.117 0.081 0.000 0.987 90 I CA -0.141 61.119 61.300 -0.067 0.000 1.185 90 I CB 1.349 39.161 38.000 -0.313 0.000 1.341 90 I HN 0.502 nan 8.210 nan 0.000 0.455 91 S N 4.407 120.180 115.700 0.123 0.000 2.618 91 S HA 0.569 5.040 4.470 0.000 0.000 0.277 91 S C -1.810 172.869 174.600 0.131 0.000 1.138 91 S CA -0.565 57.697 58.200 0.103 0.000 0.844 91 S CB 2.123 65.325 63.200 0.003 0.000 1.127 91 S HN 0.712 nan 8.310 nan 0.000 0.474 92 D N 2.254 122.701 120.400 0.079 0.000 2.788 92 D HA 0.317 4.957 4.640 0.000 0.000 0.247 92 D C -0.132 176.161 176.300 -0.012 0.000 1.236 92 D CA -0.357 53.688 54.000 0.076 0.000 0.898 92 D CB 1.372 42.221 40.800 0.083 0.000 1.401 92 D HN 0.548 nan 8.370 nan 0.000 0.549 93 L N 2.439 123.646 121.223 -0.027 0.000 2.653 93 L HA 0.163 4.503 4.340 0.000 0.000 0.231 93 L C 0.988 177.787 176.870 -0.120 0.000 1.153 93 L CA -0.060 54.739 54.840 -0.067 0.000 0.933 93 L CB 0.053 42.095 42.059 -0.029 0.000 1.175 93 L HN 0.237 nan 8.230 nan 0.000 0.473 101 N N 1.361 120.001 118.700 -0.100 0.000 2.149 101 N HA -0.112 4.628 4.740 0.000 0.000 0.188 101 N C 1.482 176.947 175.510 -0.074 0.000 1.019 101 N CA 2.263 55.248 53.050 -0.109 0.000 0.857 101 N CB -0.102 38.331 38.487 -0.090 0.000 0.997 101 N HN 0.381 nan 8.380 nan 0.000 0.426 102 T N 2.077 116.608 114.554 -0.038 0.000 2.737 102 T HA -0.014 4.337 4.350 0.000 0.000 0.265 102 T C 2.227 176.931 174.700 0.007 0.000 1.038 102 T CA 0.633 62.735 62.100 0.004 0.000 1.144 102 T CB -0.257 68.635 68.868 0.041 0.000 0.866 102 T HN 0.139 nan 8.240 nan 0.000 0.434 103 L N 0.278 121.486 121.223 -0.025 0.000 2.042 103 L HA -0.066 4.274 4.340 0.000 0.000 0.210 103 L C 2.474 179.302 176.870 -0.070 0.000 1.076 103 L CA 1.182 55.976 54.840 -0.076 0.000 0.749 103 L CB -0.627 41.352 42.059 -0.132 0.000 0.893 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 I N -0.670 119.835 120.570 -0.109 0.000 2.142 104 I HA -0.317 3.853 4.170 0.000 0.000 0.240 104 I C 2.491 178.549 176.117 -0.098 0.000 1.078 104 I CA 1.098 62.309 61.300 -0.148 0.000 1.343 104 I CB -0.248 37.518 38.000 -0.389 0.000 1.046 104 I HN 0.226 nan 8.210 nan 0.000 0.405 105 L N 0.845 122.012 121.223 -0.095 0.000 1.994 105 L HA -0.194 4.146 4.340 0.000 0.000 0.208 105 L C 2.304 179.121 176.870 -0.087 0.000 1.071 105 L CA 1.887 56.671 54.840 -0.093 0.000 0.745 105 L CB -0.640 41.409 42.059 -0.017 0.000 0.892 105 L HN 0.130 nan 8.230 nan 0.000 0.431 106 L N -0.749 120.462 121.223 -0.019 0.000 2.046 106 L HA -0.125 4.215 4.340 0.000 0.000 0.208 106 L C 2.539 179.409 176.870 -0.000 0.000 1.077 106 L CA 1.262 56.115 54.840 0.022 0.000 0.747 106 L CB -1.442 40.691 42.059 0.123 0.000 0.896 106 L HN 0.477 nan 8.230 nan 0.000 0.432 107 G N 0.379 109.170 108.800 -0.015 0.000 2.446 107 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 107 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 107 G C 1.591 176.479 174.900 -0.020 0.000 1.168 107 G CA 0.776 45.872 45.100 -0.007 0.000 0.771 107 G HN 0.278 nan 8.290 nan 0.000 0.551 108 I N 0.422 120.951 120.570 -0.069 0.000 2.226 108 I HA -0.151 4.019 4.170 0.000 0.000 0.245 108 I C 2.686 178.702 176.117 -0.168 0.000 1.100 108 I CA 0.830 62.039 61.300 -0.152 0.000 1.374 108 I CB -0.181 37.611 38.000 -0.347 0.000 1.057 108 I HN 0.164 nan 8.210 nan 0.000 0.413 109 I N 0.409 120.864 120.570 -0.191 0.000 2.142 109 I HA -0.241 3.929 4.170 0.000 0.000 0.240 109 I C 2.518 178.663 176.117 0.047 0.000 1.078 109 I CA 1.637 62.913 61.300 -0.041 0.000 1.343 109 I CB -0.364 37.630 38.000 -0.011 0.000 1.046 109 I HN 0.177 nan 8.210 nan 0.000 0.405 110 V N -1.524 118.408 119.914 0.029 0.000 2.970 110 V HA -0.120 4.001 4.120 0.000 0.000 0.260 110 V C 2.420 178.537 176.094 0.039 0.000 1.100 110 V CA 1.569 63.895 62.300 0.043 0.000 1.122 110 V CB -0.825 31.026 31.823 0.046 0.000 0.721 110 V HN 0.519 nan 8.190 nan 0.000 0.483 111 S N 0.740 116.459 115.700 0.031 0.000 2.447 111 S HA -0.138 4.332 4.470 0.000 0.000 0.233 111 S C 1.487 176.117 174.600 0.049 0.000 1.006 111 S CA 0.976 59.194 58.200 0.029 0.000 0.957 111 S CB -0.586 62.625 63.200 0.018 0.000 0.773 111 S HN 0.747 nan 8.310 nan 0.000 0.507 112 R N -0.113 120.435 120.500 0.080 0.000 3.989 112 R HA -0.121 4.219 4.340 0.000 0.000 0.377 112 R C -0.392 175.970 176.300 0.103 0.000 1.158 112 R CA 1.266 57.423 56.100 0.095 0.000 1.035 112 R CB -2.085 28.251 30.300 0.060 0.000 1.557 112 R HN 0.495 nan 8.270 nan 0.000 0.551 113 K N 1.611 122.083 120.400 0.119 0.000 2.168 113 K HA 0.233 4.553 4.320 0.000 0.000 0.258 113 K C 0.410 177.117 176.600 0.178 0.000 1.010 113 K CA -0.428 55.927 56.287 0.112 0.000 0.929 113 K CB 0.500 33.052 32.500 0.085 0.000 0.998 113 K HN 0.077 nan 8.250 nan 0.000 0.479 114 R N 1.579 122.131 120.500 0.087 0.000 2.543 114 R HA 0.195 4.535 4.340 0.000 0.000 0.277 114 R C -0.333 176.032 176.300 0.110 0.000 1.074 114 R CA 0.145 56.256 56.100 0.018 0.000 1.076 114 R CB 0.149 30.428 30.300 -0.036 0.000 0.993 114 R HN 0.475 nan 8.270 nan 0.000 0.459 115 F N -2.327 117.592 119.950 -0.052 0.000 2.693 115 F HA 0.463 4.990 4.527 0.000 0.000 0.309 115 F C -1.430 174.296 175.800 -0.124 0.000 1.129 115 F CA -0.916 57.038 58.000 -0.076 0.000 0.948 115 F CB 1.696 40.665 39.000 -0.051 0.000 1.315 115 F HN 0.212 nan 8.300 nan 0.000 0.447 116 T N 2.393 117.000 114.554 0.088 0.000 2.881 116 T HA 0.676 5.026 4.350 0.000 0.000 0.290 116 T C -1.412 173.245 174.700 -0.071 0.000 1.000 116 T CA -0.653 61.392 62.100 -0.093 0.000 0.978 116 T CB 1.838 70.627 68.868 -0.130 0.000 0.997 116 T HN 0.635 nan 8.240 nan 0.000 0.443 117 V N 3.690 123.363 119.914 -0.401 0.000 2.540 117 V HA 0.545 4.665 4.120 0.000 0.000 0.302 117 V C -1.329 174.393 176.094 -0.620 0.000 1.035 117 V CA -0.906 61.104 62.300 -0.482 0.000 0.873 117 V CB 1.430 32.811 31.823 -0.737 0.000 0.992 117 V HN 0.815 nan 8.190 nan 0.000 0.428 118 Y N 2.694 122.890 120.300 -0.172 0.000 2.446 118 Y HA 0.769 5.319 4.550 0.000 0.000 0.338 118 Y C -0.051 175.835 175.900 -0.023 0.000 1.055 118 Y CA -0.944 57.116 58.100 -0.066 0.000 1.101 118 Y CB 2.204 40.657 38.460 -0.011 0.000 1.221 118 Y HN 0.342 nan 8.280 nan 0.000 0.460 119 V N 3.567 123.581 119.914 0.167 0.000 2.569 119 V HA 0.541 4.661 4.120 0.000 0.000 0.301 119 V C -0.424 175.724 176.094 0.090 0.000 1.044 119 V CA -1.264 61.094 62.300 0.096 0.000 0.874 119 V CB 1.641 33.519 31.823 0.093 0.000 1.002 119 V HN 0.749 nan 8.190 nan 0.000 0.424 120 R N 1.268 121.787 120.500 0.033 0.000 2.797 120 R HA 0.476 4.816 4.340 0.000 0.000 0.251 120 R C -0.660 175.649 176.300 0.015 0.000 1.107 120 R CA -1.037 55.102 56.100 0.066 0.000 1.084 120 R CB 1.030 31.419 30.300 0.148 0.000 1.205 120 R HN 0.719 nan 8.270 nan 0.000 0.515 121 D N 1.283 121.727 120.400 0.073 0.000 2.382 121 D HA -0.029 4.612 4.640 0.000 0.000 0.259 121 D C 0.077 176.428 176.300 0.085 0.000 1.224 121 D CA 0.343 54.382 54.000 0.066 0.000 0.894 121 D CB 0.915 41.767 40.800 0.086 0.000 1.127 121 D HN 0.391 nan 8.370 nan 0.000 0.487 122 E N 1.716 121.918 120.200 0.004 0.000 2.347 122 E HA 0.049 4.399 4.350 0.000 0.000 0.196 122 E C 1.925 178.612 176.600 0.146 0.000 1.008 122 E CA 0.725 57.122 56.400 -0.006 0.000 0.852 122 E CB 0.112 29.759 29.700 -0.088 0.000 0.783 122 E HN 0.539 nan 8.360 nan 0.000 0.505 123 G N -0.211 108.655 108.800 0.109 0.000 2.920 123 G HA2 0.216 4.176 3.960 0.000 0.000 0.208 123 G HA3 0.216 4.176 3.960 0.000 0.000 0.208 123 G C 1.089 176.058 174.900 0.116 0.000 1.159 123 G CA 0.136 45.298 45.100 0.103 0.000 0.784 123 G HN 0.424 nan 8.290 nan 0.000 0.535 124 G N -1.346 107.555 108.800 0.168 0.000 2.175 124 G HA2 -0.037 3.923 3.960 0.000 0.000 0.244 124 G HA3 -0.037 3.923 3.960 0.000 0.000 0.244 124 G C 0.844 175.793 174.900 0.082 0.000 0.982 124 G CA 0.211 45.381 45.100 0.117 0.000 0.641 124 G HN 1.032 nan 8.290 nan 0.000 0.527 125 G N 0.057 108.907 108.800 0.084 0.000 2.684 125 G HA2 0.512 4.472 3.960 0.000 0.000 0.255 125 G HA3 0.512 4.472 3.960 0.000 0.000 0.255 125 G C 1.262 176.206 174.900 0.073 0.000 1.219 125 G CA 0.966 46.105 45.100 0.065 0.000 0.901 125 G HN 1.283 nan 8.290 nan 0.000 0.548 126 S N -1.011 114.724 115.700 0.058 0.000 2.558 126 S HA 0.103 4.573 4.470 0.000 0.000 0.217 126 S C 1.028 175.670 174.600 0.071 0.000 0.975 126 S CA -0.231 58.005 58.200 0.060 0.000 0.912 126 S CB 0.062 63.288 63.200 0.044 0.000 0.776 126 S HN 0.519 nan 8.310 nan 0.000 0.526 127 R N 1.038 121.579 120.500 0.068 0.000 2.590 127 R HA 0.526 4.866 4.340 0.000 0.000 0.274 127 R C -0.802 175.551 176.300 0.088 0.000 1.061 127 R CA -0.013 56.129 56.100 0.069 0.000 1.081 127 R CB 0.956 31.289 30.300 0.055 0.000 0.984 127 R HN 0.231 nan 8.270 nan 0.000 0.448 128 V N 4.753 124.724 119.914 0.095 0.000 3.048 128 V HA 0.533 4.653 4.120 0.000 0.000 0.303 128 V C -1.052 175.111 176.094 0.115 0.000 1.214 128 V CA -0.837 61.538 62.300 0.125 0.000 0.984 128 V CB 2.229 34.154 31.823 0.170 0.000 1.054 128 V HN 0.737 nan 8.190 nan 0.000 0.430 129 I N 3.316 123.959 120.570 0.122 0.000 2.646 129 I HA 1.000 5.170 4.170 0.000 0.000 0.299 129 I C -0.416 175.755 176.117 0.091 0.000 1.036 129 I CA -0.376 60.991 61.300 0.112 0.000 1.074 129 I CB 2.333 40.405 38.000 0.120 0.000 1.258 129 I HN 0.770 nan 8.210 nan 0.000 0.430 130 S N 4.071 119.786 115.700 0.026 0.000 2.579 130 S HA 0.888 5.359 4.470 0.000 0.000 0.272 130 S C -0.896 173.703 174.600 -0.002 0.000 1.141 130 S CA -0.650 57.423 58.200 -0.211 0.000 0.843 130 S CB 1.974 64.785 63.200 -0.649 0.000 1.122 130 S HN 0.979 nan 8.310 nan 0.000 0.468 131 F N -0.678 119.165 119.950 -0.177 0.000 2.713 131 F HA 0.869 5.396 4.527 0.000 0.000 0.311 131 F C -1.058 174.666 175.800 -0.127 0.000 1.141 131 F CA -0.947 56.986 58.000 -0.112 0.000 0.939 131 F CB 0.636 39.619 39.000 -0.028 0.000 1.325 131 F HN 0.838 nan 8.300 nan 0.000 0.453 132 N N -1.533 117.102 118.700 -0.109 0.000 3.102 132 N HA 0.257 4.997 4.740 0.000 0.000 0.299 132 N C -0.096 174.924 175.510 -0.817 0.000 1.482 132 N CA -0.220 52.500 53.050 -0.550 0.000 0.785 132 N CB 0.318 38.553 38.487 -0.421 0.000 1.680 132 N HN 0.698 nan 8.380 nan 0.000 0.594 133 D N -0.888 118.738 120.400 -1.290 0.000 2.178 133 D HA -0.191 4.449 4.640 0.000 0.000 0.201 133 D C 0.725 176.808 176.300 -0.361 0.000 0.980 133 D CA 1.181 54.661 54.000 -0.868 0.000 0.842 133 D CB -0.223 40.229 40.800 -0.581 0.000 0.948 133 D HN 0.520 nan 8.370 nan 0.000 0.472 134 N N 0.646 119.143 118.700 -0.338 0.000 2.188 134 N HA -0.113 4.627 4.740 0.000 0.000 0.184 134 N C 1.592 176.934 175.510 -0.279 0.000 1.018 134 N CA 1.904 54.773 53.050 -0.302 0.000 0.858 134 N CB -0.249 38.079 38.487 -0.265 0.000 0.989 134 N HN 0.115 nan 8.380 nan 0.000 0.426 135 T N 0.981 115.425 114.554 -0.184 0.000 2.684 135 T HA -0.113 4.237 4.350 0.000 0.000 0.267 135 T C 1.721 176.381 174.700 -0.067 0.000 1.036 135 T CA 1.066 63.110 62.100 -0.094 0.000 1.148 135 T CB -0.129 68.753 68.868 0.023 0.000 0.863 135 T HN 0.163 nan 8.240 nan 0.000 0.436 136 I N 0.949 121.511 120.570 -0.013 0.000 2.286 136 I HA 0.021 4.191 4.170 0.000 0.000 0.245 136 I C 2.573 178.691 176.117 0.000 0.000 1.104 136 I CA 1.013 62.338 61.300 0.042 0.000 1.397 136 I CB -1.109 37.010 38.000 0.197 0.000 1.072 136 I HN 0.163 nan 8.210 nan 0.000 0.417 137 R N 1.297 121.758 120.500 -0.063 0.000 2.091 137 R HA -0.160 4.180 4.340 0.000 0.000 0.238 137 R C 2.389 178.640 176.300 -0.081 0.000 1.136 137 R CA 1.849 57.907 56.100 -0.071 0.000 0.959 137 R CB -0.203 30.004 30.300 -0.155 0.000 0.856 137 R HN 0.330 nan 8.270 nan 0.000 0.437 138 A N 0.769 123.428 122.820 -0.269 0.000 1.902 138 A HA -0.032 4.288 4.320 0.000 0.000 0.217 138 A C 1.174 178.881 177.584 0.205 0.000 1.181 138 A CA 0.925 52.909 52.037 -0.089 0.000 0.623 138 A CB -0.445 18.438 19.000 -0.195 0.000 0.818 138 A HN 0.254 nan 8.150 nan 0.000 0.443 142 D N 3.653 123.946 120.400 -0.180 0.000 2.347 142 D HA 0.203 4.843 4.640 0.000 0.000 0.235 142 D C -0.575 175.615 176.300 -0.185 0.000 1.149 142 D CA 0.281 54.224 54.000 -0.095 0.000 0.850 142 D CB 0.365 41.136 40.800 -0.047 0.000 1.061 142 D HN 0.335 nan 8.370 nan 0.000 0.487 143 Y N 0.828 121.121 120.300 -0.011 0.000 2.304 143 Y HA 0.102 4.652 4.550 0.000 0.000 0.327 143 Y C 1.664 177.545 175.900 -0.032 0.000 1.209 143 Y CA -0.548 57.533 58.100 -0.031 0.000 1.299 143 Y CB 0.813 39.261 38.460 -0.019 0.000 1.249 143 Y HN 0.202 nan 8.280 nan 0.000 0.519 144 S N 2.523 118.277 115.700 0.090 0.000 2.608 144 S HA 0.166 4.636 4.470 0.000 0.000 0.261 144 S C 1.385 176.021 174.600 0.059 0.000 1.314 144 S CA -0.648 57.579 58.200 0.046 0.000 0.992 144 S CB 1.015 64.222 63.200 0.012 0.000 0.935 144 S HN 0.873 nan 8.310 nan 0.000 0.564 145 R N 0.470 120.989 120.500 0.032 0.000 2.083 145 R HA -0.115 4.225 4.340 0.000 0.000 0.237 145 R C 1.818 178.131 176.300 0.023 0.000 1.137 145 R CA 1.707 57.822 56.100 0.025 0.000 0.951 145 R CB -0.353 29.956 30.300 0.015 0.000 0.851 145 R HN 0.772 nan 8.270 nan 0.000 0.434 146 E N 0.710 120.921 120.200 0.019 0.000 2.150 146 E HA -0.092 4.258 4.350 0.000 0.000 0.193 146 E C 0.427 177.040 176.600 0.021 0.000 0.985 146 E CA 0.691 57.100 56.400 0.015 0.000 0.814 146 E CB -0.027 29.678 29.700 0.009 0.000 0.752 146 E HN 0.499 nan 8.360 nan 0.000 0.466 150 L N 2.401 123.628 121.223 0.007 0.000 1.989 150 L HA -0.096 4.244 4.340 0.000 0.000 0.211 150 L C 1.999 178.874 176.870 0.009 0.000 1.071 150 L CA 1.541 56.386 54.840 0.009 0.000 0.749 150 L CB -0.174 41.891 42.059 0.011 0.000 0.890 150 L HN 0.200 nan 8.230 nan 0.000 0.431 151 L N 0.041 121.257 121.223 -0.013 0.000 2.046 151 L HA -0.261 4.079 4.340 0.000 0.000 0.208 151 L C 2.352 179.233 176.870 0.019 0.000 1.077 151 L CA 1.716 56.541 54.840 -0.026 0.000 0.747 151 L CB -0.815 41.175 42.059 -0.115 0.000 0.896 151 L HN 0.435 nan 8.230 nan 0.000 0.432 152 N N -0.189 118.523 118.700 0.021 0.000 2.166 152 N HA -0.153 4.587 4.740 0.000 0.000 0.186 152 N C 1.683 177.266 175.510 0.123 0.000 1.019 152 N CA 1.008 54.114 53.050 0.092 0.000 0.856 152 N CB -0.006 38.517 38.487 0.060 0.000 0.993 152 N HN 0.021 nan 8.380 nan 0.000 0.426 153 V N 0.729 120.680 119.914 0.063 0.000 2.307 153 V HA -0.179 3.941 4.120 0.000 0.000 0.245 153 V C 2.261 178.379 176.094 0.040 0.000 1.045 153 V CA 1.273 63.598 62.300 0.041 0.000 1.024 153 V CB -0.529 31.308 31.823 0.022 0.000 0.651 153 V HN 0.347 nan 8.190 nan 0.000 0.449 154 L N -1.101 120.152 121.223 0.051 0.000 2.042 154 L HA -0.245 4.095 4.340 0.000 0.000 0.210 154 L C 2.506 179.423 176.870 0.079 0.000 1.076 154 L CA 2.142 57.012 54.840 0.050 0.000 0.749 154 L CB -0.829 41.258 42.059 0.047 0.000 0.893 154 L HN 0.438 nan 8.230 nan 0.000 0.432 155 Y N 1.271 121.558 120.300 -0.022 0.000 2.089 155 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 155 Y C 2.481 178.371 175.900 -0.016 0.000 1.139 155 Y CA 1.748 59.835 58.100 -0.022 0.000 1.123 155 Y CB -0.337 38.106 38.460 -0.029 0.000 0.980 155 Y HN 0.170 nan 8.280 nan 0.000 0.493 156 E N -1.009 119.079 120.200 -0.187 0.000 2.204 156 E HA -0.130 4.220 4.350 0.000 0.000 0.194 156 E C 1.846 178.333 176.600 -0.189 0.000 0.989 156 E CA 1.531 57.754 56.400 -0.294 0.000 0.824 156 E CB -0.160 29.472 29.700 -0.113 0.000 0.756 156 E HN 0.660 nan 8.360 nan 0.000 0.477 157 T N -1.805 112.686 114.554 -0.105 0.000 3.081 157 T HA 0.090 4.440 4.350 0.000 0.000 0.250 157 T C 0.934 175.594 174.700 -0.067 0.000 1.100 157 T CA -0.092 61.966 62.100 -0.070 0.000 1.038 157 T CB 0.096 68.944 68.868 -0.034 0.000 0.962 157 T HN 0.006 nan 8.240 nan 0.000 0.516 158 K N 1.008 121.360 120.400 -0.081 0.000 3.016 158 K HA -0.133 4.187 4.320 0.000 0.000 0.262 158 K C 0.382 176.972 176.600 -0.017 0.000 1.043 158 K CA 0.392 56.651 56.287 -0.048 0.000 0.761 158 K CB -1.697 30.770 32.500 -0.055 0.000 1.230 158 K HN 1.204 nan 8.250 nan 0.000 0.485 159 G N -1.528 107.268 108.800 -0.007 0.000 2.697 159 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 159 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 159 G C -0.637 174.261 174.900 -0.003 0.000 1.179 159 G CA -0.203 44.899 45.100 0.002 0.000 0.765 159 G HN 0.375 nan 8.290 nan 0.000 0.649 160 T N -0.262 114.293 114.554 0.002 0.000 2.786 160 T HA 0.766 5.116 4.350 0.000 0.000 0.316 160 T C 0.764 175.466 174.700 0.004 0.000 1.503 160 T CA 0.867 62.968 62.100 0.000 0.000 1.019 160 T CB 1.191 70.058 68.868 -0.003 0.000 1.415 160 T HN 2.137 nan 8.240 nan 0.000 0.496 161 G N 1.808 110.610 108.800 0.002 0.000 2.606 161 G HA2 0.430 4.390 3.960 0.000 0.000 0.252 161 G HA3 0.430 4.390 3.960 0.000 0.000 0.252 161 G C 1.365 176.268 174.900 0.005 0.000 1.206 161 G CA -0.581 44.521 45.100 0.004 0.000 0.861 161 G HN 0.695 nan 8.290 nan 0.000 0.561 162 I N 0.781 121.355 120.570 0.006 0.000 2.151 162 I HA -0.199 3.972 4.170 0.000 0.000 0.243 162 I C 2.953 179.073 176.117 0.005 0.000 1.080 162 I CA 1.736 63.039 61.300 0.006 0.000 1.339 162 I CB -1.364 36.640 38.000 0.006 0.000 1.039 162 I HN 0.477 nan 8.210 nan 0.000 0.409 163 T N 0.812 115.368 114.554 0.003 0.000 2.684 163 T HA -0.206 4.144 4.350 0.000 0.000 0.267 163 T C 1.763 176.464 174.700 0.002 0.000 1.036 163 T CA 1.731 63.832 62.100 0.003 0.000 1.148 163 T CB -0.257 68.612 68.868 0.002 0.000 0.863 163 T HN 0.364 nan 8.240 nan 0.000 0.436 164 E N 0.841 121.042 120.200 0.001 0.000 2.072 164 E HA 0.009 4.359 4.350 0.000 0.000 0.191 164 E C 2.035 178.636 176.600 0.001 0.000 0.985 164 E CA 0.405 56.805 56.400 0.000 0.000 0.801 164 E CB -0.425 29.275 29.700 -0.001 0.000 0.750 164 E HN 0.194 nan 8.360 nan 0.000 0.452 165 L N 0.722 121.947 121.223 0.003 0.000 2.083 165 L HA -0.087 4.253 4.340 0.000 0.000 0.209 165 L C 2.090 178.962 176.870 0.005 0.000 1.083 165 L CA 1.914 56.757 54.840 0.005 0.000 0.752 165 L CB -0.733 41.330 42.059 0.007 0.000 0.899 165 L HN 0.133 nan 8.230 nan 0.000 0.433 166 A N -0.934 121.888 122.820 0.004 0.000 1.930 166 A HA -0.130 4.190 4.320 0.000 0.000 0.217 166 A C 1.589 179.175 177.584 0.003 0.000 1.175 166 A CA 0.978 53.017 52.037 0.004 0.000 0.627 166 A CB -0.420 18.582 19.000 0.003 0.000 0.815 166 A HN 0.448 nan 8.150 nan 0.000 0.443 170 D N 2.057 122.459 120.400 0.003 0.000 2.697 170 D HA -0.156 4.484 4.640 0.000 0.000 0.238 170 D C -0.277 176.025 176.300 0.002 0.000 1.152 170 D CA 1.076 55.077 54.000 0.002 0.000 0.666 170 D CB 0.064 40.865 40.800 0.002 0.000 1.037 170 D HN 0.075 nan 8.370 nan 0.000 0.423 171 K N -0.197 120.205 120.400 0.002 0.000 2.443 171 K HA 0.566 4.886 4.320 0.000 0.000 0.251 171 K C 0.135 176.736 176.600 0.002 0.000 0.972 171 K CA -0.680 55.608 56.287 0.002 0.000 0.833 171 K CB 1.636 34.138 32.500 0.003 0.000 1.317 171 K HN 0.154 nan 8.250 nan 0.000 0.441 172 S N -0.088 115.613 115.700 0.002 0.000 2.592 172 S HA 0.137 4.607 4.470 0.000 0.000 0.271 172 S C 0.905 175.506 174.600 0.002 0.000 1.326 172 S CA -0.239 57.962 58.200 0.002 0.000 1.024 172 S CB 0.907 64.108 63.200 0.001 0.000 0.921 172 S HN 0.518 nan 8.310 nan 0.000 0.527 173 E N 1.177 121.378 120.200 0.003 0.000 2.110 173 E HA -0.199 4.151 4.350 0.000 0.000 0.193 173 E C 1.867 178.469 176.600 0.003 0.000 0.988 173 E CA 1.112 57.514 56.400 0.003 0.000 0.804 173 E CB -0.157 29.545 29.700 0.003 0.000 0.745 173 E HN 0.773 nan 8.360 nan 0.000 0.458 174 K N 0.692 121.094 120.400 0.003 0.000 2.009 174 K HA -0.162 4.158 4.320 0.000 0.000 0.210 174 K C 2.190 178.792 176.600 0.002 0.000 1.049 174 K CA 1.830 58.119 56.287 0.003 0.000 0.929 174 K CB -0.090 32.411 32.500 0.002 0.000 0.714 174 K HN 0.005 nan 8.250 nan 0.000 0.440 175 T N 2.011 116.566 114.554 0.002 0.000 2.684 175 T HA -0.177 4.173 4.350 0.000 0.000 0.267 175 T C 1.717 176.418 174.700 0.002 0.000 1.036 175 T CA 1.419 63.519 62.100 0.001 0.000 1.148 175 T CB -0.239 68.629 68.868 0.000 0.000 0.863 175 T HN 0.160 nan 8.240 nan 0.000 0.436 176 L N 0.912 122.138 121.223 0.004 0.000 2.017 176 L HA 0.070 4.411 4.340 0.000 0.000 0.208 176 L C 2.190 179.065 176.870 0.008 0.000 1.073 176 L CA 1.428 56.272 54.840 0.006 0.000 0.745 176 L CB -0.682 41.381 42.059 0.006 0.000 0.894 176 L HN 0.278 nan 8.230 nan 0.000 0.432 177 I N -0.131 120.443 120.570 0.007 0.000 2.194 177 I HA -0.359 3.811 4.170 0.000 0.000 0.246 177 I C 2.102 178.225 176.117 0.009 0.000 1.093 177 I CA 1.355 62.660 61.300 0.008 0.000 1.355 177 I CB -0.511 37.493 38.000 0.007 0.000 1.046 177 I HN 0.409 nan 8.210 nan 0.000 0.413 178 N N 0.744 119.447 118.700 0.006 0.000 2.142 178 N HA -0.200 4.540 4.740 0.000 0.000 0.186 178 N C 1.832 177.345 175.510 0.005 0.000 1.023 178 N CA 1.169 54.222 53.050 0.005 0.000 0.852 178 N CB -0.281 38.206 38.487 0.001 0.000 0.998 178 N HN 0.192 nan 8.380 nan 0.000 0.424 179 K N 1.290 121.693 120.400 0.004 0.000 2.057 179 K HA 0.061 4.381 4.320 0.000 0.000 0.206 179 K C 1.768 178.376 176.600 0.013 0.000 1.050 179 K CA 0.612 56.901 56.287 0.003 0.000 0.935 179 K CB -0.384 32.118 32.500 0.003 0.000 0.715 179 K HN -0.005 nan 8.250 nan 0.000 0.439 180 I N 1.208 121.788 120.570 0.017 0.000 2.208 180 I HA -0.212 3.958 4.170 0.000 0.000 0.245 180 I C 2.236 178.372 176.117 0.030 0.000 1.097 180 I CA 1.548 62.863 61.300 0.025 0.000 1.363 180 I CB -1.625 36.388 38.000 0.021 0.000 1.051 180 I HN 0.217 nan 8.210 nan 0.000 0.413 181 A N 0.384 123.219 122.820 0.024 0.000 1.917 181 A HA -0.280 4.040 4.320 0.000 0.000 0.219 181 A C 2.403 180.008 177.584 0.036 0.000 1.182 181 A CA 2.134 54.187 52.037 0.027 0.000 0.633 181 A CB -0.753 18.258 19.000 0.019 0.000 0.819 181 A HN 0.555 nan 8.150 nan 0.000 0.448 182 E N -0.209 120.008 120.200 0.028 0.000 2.031 182 E HA -0.160 4.190 4.350 0.000 0.000 0.193 182 E C 1.929 178.569 176.600 0.066 0.000 0.994 182 E CA 1.250 57.667 56.400 0.028 0.000 0.800 182 E CB -0.231 29.463 29.700 -0.010 0.000 0.752 182 E HN 0.620 nan 8.360 nan 0.000 0.447 183 L N 0.759 122.022 121.223 0.067 0.000 2.201 183 L HA -0.109 4.231 4.340 0.000 0.000 0.212 183 L C 2.774 179.740 176.870 0.160 0.000 1.105 183 L CA 0.899 55.817 54.840 0.131 0.000 0.775 183 L CB -0.365 41.754 42.059 0.101 0.000 0.913 183 L HN 0.125 nan 8.230 nan 0.000 0.440 184 K N 0.802 121.263 120.400 0.101 0.000 2.057 184 K HA -0.201 4.119 4.320 0.000 0.000 0.207 184 K C 2.092 178.747 176.600 0.091 0.000 1.049 184 K CA 1.396 57.731 56.287 0.082 0.000 0.931 184 K CB 0.092 32.624 32.500 0.053 0.000 0.714 184 K HN 0.201 nan 8.250 nan 0.000 0.440 185 K N -0.503 119.960 120.400 0.104 0.000 2.217 185 K HA -0.104 4.216 4.320 0.000 0.000 0.202 185 K C 1.809 178.505 176.600 0.160 0.000 1.051 185 K CA 0.765 57.114 56.287 0.104 0.000 0.952 185 K CB -0.081 32.474 32.500 0.093 0.000 0.736 185 K HN 0.085 nan 8.250 nan 0.000 0.453 186 F N 0.651 120.612 119.950 0.019 0.000 2.502 186 F HA -0.008 4.519 4.527 0.000 0.000 0.298 186 F C 1.343 177.160 175.800 0.029 0.000 1.111 186 F CA 1.272 59.288 58.000 0.027 0.000 1.445 186 F CB 0.197 39.231 39.000 0.055 0.000 1.081 186 F HN 0.247 nan 8.300 nan 0.000 0.558 187 G N 0.640 109.490 108.800 0.083 0.000 2.144 187 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 187 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 187 G C 0.958 175.873 174.900 0.025 0.000 0.988 187 G CA 0.310 45.411 45.100 0.002 0.000 0.659 187 G HN 0.618 nan 8.290 nan 0.000 0.522 188 I N -1.859 118.764 120.570 0.088 0.000 4.018 188 I HA 0.630 4.800 4.170 0.000 0.000 0.337 188 I C 0.309 176.460 176.117 0.057 0.000 1.327 188 I CA -0.210 61.136 61.300 0.077 0.000 1.100 188 I CB 0.135 38.213 38.000 0.131 0.000 1.025 188 I HN 0.247 nan 8.210 nan 0.000 0.396 189 L N -0.638 120.621 121.223 0.060 0.000 2.568 189 L HA 0.881 5.221 4.340 0.000 0.000 0.257 189 L C -0.514 176.379 176.870 0.038 0.000 1.024 189 L CA -0.405 54.462 54.840 0.044 0.000 0.854 189 L CB 1.368 43.455 42.059 0.045 0.000 1.460 189 L HN 0.147 nan 8.230 nan 0.000 0.409 190 T N -1.663 112.909 114.554 0.030 0.000 2.887 190 T HA 0.895 5.245 4.350 0.000 0.000 0.292 190 T C -0.758 173.955 174.700 0.022 0.000 1.087 190 T CA -0.164 61.951 62.100 0.025 0.000 1.009 190 T CB 2.152 71.032 68.868 0.020 0.000 1.203 190 T HN 1.279 nan 8.240 nan 0.000 0.518 198 V N 3.171 123.092 119.914 0.012 0.000 2.439 198 V HA 0.480 4.600 4.120 0.000 0.000 0.282 198 V C -0.212 175.892 176.094 0.018 0.000 1.039 198 V CA -0.402 61.907 62.300 0.016 0.000 0.913 198 V CB 1.422 33.255 31.823 0.017 0.000 0.983 198 V HN 0.777 nan 8.190 nan 0.000 0.460 199 E N 3.193 123.406 120.200 0.021 0.000 2.314 199 E HA 0.539 4.889 4.350 0.000 0.000 0.272 199 E C -1.279 175.338 176.600 0.030 0.000 0.884 199 E CA -0.798 55.617 56.400 0.024 0.000 0.753 199 E CB 1.963 31.675 29.700 0.019 0.000 1.213 199 E HN 0.595 nan 8.360 nan 0.000 0.432 200 L N 3.365 124.610 121.223 0.038 0.000 2.461 200 L HA 0.190 4.530 4.340 0.000 0.000 0.272 200 L C 0.577 177.466 176.870 0.033 0.000 1.197 200 L CA -0.357 54.505 54.840 0.037 0.000 0.836 200 L CB 0.039 42.128 42.059 0.049 0.000 1.105 200 L HN 0.599 nan 8.230 nan 0.000 0.477 201 N N 0.620 119.335 118.700 0.026 0.000 2.643 201 N HA 0.133 4.873 4.740 0.000 0.000 0.305 201 N C 0.395 175.915 175.510 0.016 0.000 1.283 201 N CA -0.673 52.389 53.050 0.021 0.000 0.946 201 N CB 0.364 38.861 38.487 0.016 0.000 1.149 201 N HN 0.364 nan 8.380 nan 0.000 0.600 202 E N -0.810 119.397 120.200 0.013 0.000 2.153 202 E HA -0.106 4.245 4.350 0.000 0.000 0.194 202 E C 1.529 178.127 176.600 -0.003 0.000 0.988 202 E CA 0.524 56.929 56.400 0.008 0.000 0.811 202 E CB -0.334 29.371 29.700 0.008 0.000 0.746 202 E HN 0.531 nan 8.360 nan 0.000 0.466 203 L N 0.835 122.055 121.223 -0.005 0.000 2.027 203 L HA -0.015 4.325 4.340 0.000 0.000 0.206 203 L C 2.223 179.084 176.870 -0.014 0.000 1.074 203 L CA 2.249 57.082 54.840 -0.012 0.000 0.745 203 L CB -1.043 41.007 42.059 -0.015 0.000 0.898 203 L HN 0.107 nan 8.230 nan 0.000 0.433 204 G N -0.389 108.407 108.800 -0.007 0.000 2.442 204 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 204 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 204 G C 1.639 176.503 174.900 -0.060 0.000 1.141 204 G CA 1.169 46.254 45.100 -0.026 0.000 0.763 204 G HN 0.444 nan 8.290 nan 0.000 0.554 205 L N 0.332 121.534 121.223 -0.035 0.000 2.141 205 L HA -0.050 4.290 4.340 0.000 0.000 0.209 205 L C 2.620 179.433 176.870 -0.096 0.000 1.094 205 L CA 0.662 55.468 54.840 -0.055 0.000 0.763 205 L CB -0.302 41.760 42.059 0.005 0.000 0.908 205 L HN 0.144 nan 8.230 nan 0.000 0.437 206 N N -0.484 118.176 118.700 -0.066 0.000 2.270 206 N HA -0.112 4.628 4.740 0.000 0.000 0.181 206 N C 1.888 177.349 175.510 -0.082 0.000 1.016 206 N CA 0.976 53.986 53.050 -0.066 0.000 0.870 206 N CB -0.206 38.255 38.487 -0.043 0.000 0.979 206 N HN 0.101 nan 8.380 nan 0.000 0.431 207 V N 2.075 121.935 119.914 -0.091 0.000 2.343 207 V HA -0.187 3.933 4.120 0.000 0.000 0.247 207 V C 2.342 178.317 176.094 -0.199 0.000 1.051 207 V CA 1.048 63.268 62.300 -0.133 0.000 1.036 207 V CB -0.318 31.384 31.823 -0.202 0.000 0.654 207 V HN 0.218 nan 8.190 nan 0.000 0.451 208 I N 0.008 120.436 120.570 -0.236 0.000 2.163 208 I HA -0.282 3.888 4.170 0.000 0.000 0.243 208 I C 2.476 178.433 176.117 -0.267 0.000 1.085 208 I CA 1.879 62.993 61.300 -0.311 0.000 1.347 208 I CB -1.060 36.636 38.000 -0.508 0.000 1.044 208 I HN 0.375 nan 8.210 nan 0.000 0.408 209 K N 0.768 121.036 120.400 -0.219 0.000 2.032 209 K HA -0.171 4.149 4.320 0.000 0.000 0.209 209 K C 2.228 178.767 176.600 -0.101 0.000 1.048 209 K CA 1.305 57.501 56.287 -0.151 0.000 0.927 209 K CB -0.089 32.347 32.500 -0.108 0.000 0.712 209 K HN 0.242 nan 8.250 nan 0.000 0.441 210 L N 0.333 121.508 121.223 -0.082 0.000 2.141 210 L HA -0.170 4.170 4.340 0.000 0.000 0.209 210 L C 1.711 178.558 176.870 -0.038 0.000 1.094 210 L CA 1.382 56.197 54.840 -0.042 0.000 0.763 210 L CB -0.364 41.689 42.059 -0.010 0.000 0.908 210 L HN 0.305 nan 8.230 nan 0.000 0.437 211 N N -0.553 118.106 118.700 -0.068 0.000 2.416 211 N HA -0.094 4.646 4.740 0.000 0.000 0.177 211 N C 1.638 177.114 175.510 -0.056 0.000 1.036 211 N CA 0.263 53.281 53.050 -0.053 0.000 0.901 211 N CB 0.177 38.610 38.487 -0.091 0.000 0.976 211 N HN 0.266 nan 8.380 nan 0.000 0.444 212 K N 0.842 121.193 120.400 -0.082 0.000 2.032 212 K HA -0.136 4.185 4.320 0.000 0.000 0.209 212 K C 2.377 178.955 176.600 -0.037 0.000 1.048 212 K CA 1.635 57.885 56.287 -0.062 0.000 0.927 212 K CB -0.189 32.263 32.500 -0.081 0.000 0.712 212 K HN 0.214 nan 8.250 nan 0.000 0.441 213 S N 0.904 116.583 115.700 -0.035 0.000 2.370 213 S HA -0.130 4.340 4.470 0.000 0.000 0.226 213 S C 2.197 176.790 174.600 -0.012 0.000 1.033 213 S CA 1.433 59.620 58.200 -0.021 0.000 1.011 213 S CB -0.761 62.427 63.200 -0.020 0.000 0.852 213 S HN 0.040 nan 8.310 nan 0.000 0.457 214 V N 2.357 122.267 119.914 -0.007 0.000 2.343 214 V HA -0.041 4.079 4.120 0.000 0.000 0.247 214 V C 1.859 177.954 176.094 0.001 0.000 1.051 214 V CA 1.338 63.639 62.300 0.003 0.000 1.036 214 V CB -0.931 30.903 31.823 0.017 0.000 0.654 214 V HN 0.477 nan 8.190 nan 0.000 0.451 215 I N 0.000 120.567 120.570 -0.005 0.000 2.984 215 I HA 0.000 4.170 4.170 0.000 0.000 0.288 215 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 215 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494