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 3hye_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.990 174.900 0.150 0.000 0.946 5 G CA 0.000 45.160 45.100 0.099 0.000 0.502 6 T N -4.414 110.127 114.554 -0.021 0.000 2.669 6 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 6 T C 1.074 175.626 174.700 -0.247 0.000 1.019 6 T CA 0.514 62.597 62.100 -0.029 0.000 1.039 6 T CB 1.383 70.243 68.868 -0.014 0.000 1.374 6 T HN 2.620 nan 8.240 nan 0.000 0.523 7 G N -0.634 108.074 108.800 -0.155 0.000 2.175 7 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 7 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 7 G C 0.486 175.275 174.900 -0.184 0.000 0.982 7 G CA 0.448 45.442 45.100 -0.177 0.000 0.641 7 G HN 0.776 nan 8.290 nan 0.000 0.527 8 Y N 1.593 121.836 120.300 -0.095 0.000 2.497 8 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 8 Y C 2.327 178.177 175.900 -0.083 0.000 1.137 8 Y CA 1.468 59.528 58.100 -0.066 0.000 1.285 8 Y CB 0.153 38.590 38.460 -0.039 0.000 0.991 8 Y HN 0.506 nan 8.280 nan 0.000 0.556 9 D N -0.866 119.514 120.400 -0.034 0.000 2.342 9 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 9 D C 1.162 177.447 176.300 -0.026 0.000 1.101 9 D CA 0.298 54.248 54.000 -0.083 0.000 0.837 9 D CB -0.392 40.291 40.800 -0.195 0.000 0.938 9 D HN 0.365 nan 8.370 nan 0.000 0.508 10 L N -0.659 120.557 121.223 -0.012 0.000 2.416 10 L HA 0.149 4.489 4.340 -0.000 0.000 0.216 10 L C 1.075 177.940 176.870 -0.007 0.000 1.098 10 L CA 0.203 55.043 54.840 0.001 0.000 0.840 10 L CB 0.199 42.248 42.059 -0.016 0.000 0.981 10 L HN -0.103 nan 8.230 nan 0.000 0.462 11 S N -0.571 115.119 115.700 -0.016 0.000 2.503 11 S HA 0.216 4.686 4.470 -0.000 0.000 0.301 11 S C 0.667 175.247 174.600 -0.032 0.000 1.087 11 S CA -0.676 57.512 58.200 -0.020 0.000 1.042 11 S CB 1.525 64.714 63.200 -0.019 0.000 1.043 11 S HN 0.106 nan 8.310 nan 0.000 0.489 12 N N 2.502 121.178 118.700 -0.041 0.000 2.043 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 12 N C 1.515 176.960 175.510 -0.108 0.000 1.037 12 N CA 2.319 55.331 53.050 -0.065 0.000 0.851 12 N CB -0.328 38.129 38.487 -0.051 0.000 1.027 12 N HN 0.590 nan 8.380 nan 0.000 0.422 13 S N -0.572 115.057 115.700 -0.118 0.000 2.671 13 S HA 0.187 4.657 4.470 -0.000 0.000 0.220 13 S C 0.363 174.806 174.600 -0.263 0.000 0.951 13 S CA -0.596 57.477 58.200 -0.212 0.000 0.932 13 S CB -0.432 62.643 63.200 -0.209 0.000 0.777 13 S HN 0.020 nan 8.310 nan 0.000 0.508 14 V N 2.800 122.627 119.914 -0.144 0.000 2.508 14 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 14 V C -0.088 175.980 176.094 -0.043 0.000 1.041 14 V CA -0.519 61.751 62.300 -0.050 0.000 1.016 14 V CB -0.464 31.405 31.823 0.077 0.000 0.984 14 V HN 0.369 nan 8.190 nan 0.000 0.478 15 F N 3.431 123.429 119.950 0.081 0.000 2.427 15 F HA 0.366 4.893 4.527 -0.000 0.000 0.352 15 F C 1.111 176.934 175.800 0.039 0.000 1.100 15 F CA -0.026 58.001 58.000 0.045 0.000 1.191 15 F CB 1.237 40.243 39.000 0.010 0.000 1.128 15 F HN 0.631 nan 8.300 nan 0.000 0.533 16 S N 3.122 118.942 115.700 0.200 0.000 2.669 16 S HA 0.360 4.830 4.470 -0.000 0.000 0.270 16 S C -2.112 172.350 174.600 -0.230 0.000 1.225 16 S CA -1.339 56.779 58.200 -0.138 0.000 0.991 16 S CB 1.121 64.466 63.200 0.241 0.000 0.987 16 S HN 0.378 nan 8.310 nan 0.000 0.552 17 P HA 0.116 nan 4.420 nan 0.000 0.247 17 P C 0.140 177.377 177.300 -0.107 0.000 1.215 17 P CA 0.936 63.887 63.100 -0.249 0.000 0.752 17 P CB -0.643 30.906 31.700 -0.251 0.000 0.927 18 G N -1.578 107.209 108.800 -0.021 0.000 2.683 18 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 18 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 18 G C 0.913 175.800 174.900 -0.022 0.000 1.432 18 G CA -0.101 44.984 45.100 -0.024 0.000 0.978 18 G HN 0.111 nan 8.290 nan 0.000 0.513 19 G N 1.665 110.461 108.800 -0.007 0.000 2.418 19 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.259 19 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.259 19 G C 1.136 176.140 174.900 0.172 0.000 0.989 19 G CA 1.932 47.047 45.100 0.025 0.000 0.646 19 G HN 1.459 nan 8.290 nan 0.000 0.570 20 K N -3.322 117.133 120.400 0.091 0.000 8.086 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.197 20 K C 0.960 177.724 176.600 0.274 0.000 1.584 20 K CA 0.734 57.110 56.287 0.148 0.000 0.945 20 K CB -1.552 31.025 32.500 0.129 0.000 0.376 20 K HN 0.509 nan 8.250 nan 0.000 0.445 21 N N 0.276 118.881 118.700 -0.159 0.000 2.456 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.236 21 N C 0.860 176.333 175.510 -0.061 0.000 1.299 21 N CA 1.692 54.689 53.050 -0.087 0.000 0.822 21 N CB -0.602 37.850 38.487 -0.058 0.000 1.240 21 N HN 0.338 nan 8.380 nan 0.000 0.595 22 F N 0.161 119.993 119.950 -0.197 0.000 2.147 22 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 22 F C 2.502 177.908 175.800 -0.657 0.000 1.084 22 F CA 1.459 59.218 58.000 -0.401 0.000 1.268 22 F CB -0.163 38.570 39.000 -0.445 0.000 1.009 22 F HN 0.227 nan 8.300 nan 0.000 0.486 23 Q N -0.108 119.515 119.800 -0.295 0.000 2.124 23 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 23 Q C 2.606 178.546 176.000 -0.101 0.000 0.977 23 Q CA 1.247 56.909 55.803 -0.235 0.000 0.850 23 Q CB -0.753 27.919 28.738 -0.110 0.000 0.901 23 Q HN 0.327 nan 8.270 nan 0.000 0.429 24 V N 1.165 121.020 119.914 -0.097 0.000 2.427 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 24 V C 2.075 178.171 176.094 0.003 0.000 1.051 24 V CA 1.672 63.951 62.300 -0.036 0.000 1.048 24 V CB -0.389 31.402 31.823 -0.053 0.000 0.666 24 V HN 0.378 nan 8.190 nan 0.000 0.456 25 E N -0.827 119.350 120.200 -0.039 0.000 2.106 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 25 E C 2.185 178.940 176.600 0.258 0.000 0.984 25 E CA 1.294 57.725 56.400 0.053 0.000 0.806 25 E CB -0.134 29.541 29.700 -0.041 0.000 0.750 25 E HN 0.627 nan 8.360 nan 0.000 0.458 26 Y N 0.268 120.607 120.300 0.064 0.000 2.314 26 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 26 Y C 2.302 178.230 175.900 0.048 0.000 1.129 26 Y CA 0.424 58.566 58.100 0.069 0.000 1.201 26 Y CB -0.986 37.523 38.460 0.082 0.000 0.999 26 Y HN 0.023 nan 8.280 nan 0.000 0.541 27 A N -0.188 122.751 122.820 0.199 0.000 1.902 27 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 27 A C 2.528 180.180 177.584 0.113 0.000 1.181 27 A CA 1.781 53.892 52.037 0.124 0.000 0.623 27 A CB -1.135 17.918 19.000 0.087 0.000 0.818 27 A HN 0.203 nan 8.150 nan 0.000 0.443 28 V N 0.632 120.614 119.914 0.114 0.000 2.380 28 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 28 V C 2.534 178.683 176.094 0.091 0.000 1.063 28 V CA 2.245 64.604 62.300 0.098 0.000 1.055 28 V CB -0.615 31.262 31.823 0.090 0.000 0.657 28 V HN 0.443 nan 8.190 nan 0.000 0.455 29 K N 0.335 120.795 120.400 0.101 0.000 2.103 29 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 29 K C 2.271 178.906 176.600 0.058 0.000 1.048 29 K CA 1.629 57.957 56.287 0.069 0.000 0.930 29 K CB -0.844 31.684 32.500 0.047 0.000 0.716 29 K HN 0.511 nan 8.250 nan 0.000 0.444 30 A N 0.979 123.840 122.820 0.068 0.000 1.972 30 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 30 A C 2.484 180.108 177.584 0.066 0.000 1.169 30 A CA 1.466 53.539 52.037 0.060 0.000 0.635 30 A CB -0.504 18.534 19.000 0.063 0.000 0.810 30 A HN 0.069 nan 8.150 nan 0.000 0.446 31 V N 0.236 120.196 119.914 0.076 0.000 2.307 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 31 V C 2.270 178.406 176.094 0.070 0.000 1.045 31 V CA 2.125 64.474 62.300 0.083 0.000 1.024 31 V CB -0.926 30.951 31.823 0.090 0.000 0.651 31 V HN 0.651 nan 8.190 nan 0.000 0.449 32 E N 0.481 120.717 120.200 0.060 0.000 2.204 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 32 E C 1.896 178.519 176.600 0.038 0.000 0.989 32 E CA 0.920 57.349 56.400 0.047 0.000 0.824 32 E CB -0.280 29.446 29.700 0.043 0.000 0.756 32 E HN 0.585 nan 8.360 nan 0.000 0.477 33 N N 1.054 119.778 118.700 0.040 0.000 2.461 33 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 33 N C 0.336 175.869 175.510 0.039 0.000 1.134 33 N CA 0.178 53.247 53.050 0.033 0.000 0.878 33 N CB 0.325 38.830 38.487 0.030 0.000 0.972 33 N HN 0.029 nan 8.380 nan 0.000 0.456 34 G N -0.570 108.260 108.800 0.050 0.000 2.488 34 G HA2 0.255 4.215 3.960 -0.000 0.000 0.318 34 G HA3 0.255 4.215 3.960 -0.000 0.000 0.318 34 G C -0.420 174.509 174.900 0.048 0.000 1.188 34 G CA -0.282 44.853 45.100 0.058 0.000 0.944 34 G HN 0.052 nan 8.290 nan 0.000 0.495 35 T N -0.091 114.493 114.554 0.050 0.000 2.906 35 T HA 0.214 4.564 4.350 -0.000 0.000 0.329 35 T C 0.874 175.590 174.700 0.025 0.000 1.091 35 T CA 0.705 62.825 62.100 0.033 0.000 1.127 35 T CB 0.490 69.380 68.868 0.038 0.000 1.035 35 T HN 0.596 nan 8.240 nan 0.000 0.547 36 T N 1.908 116.462 114.554 0.001 0.000 2.889 36 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 36 T C -0.326 174.375 174.700 0.001 0.000 0.995 36 T CA -0.610 61.489 62.100 -0.001 0.000 1.092 36 T CB 0.197 69.053 68.868 -0.021 0.000 0.954 36 T HN 0.723 nan 8.240 nan 0.000 0.506 37 S N 4.070 119.780 115.700 0.017 0.000 2.579 37 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 37 S C -0.767 173.852 174.600 0.031 0.000 1.141 37 S CA -0.930 57.286 58.200 0.026 0.000 0.843 37 S CB 1.202 64.420 63.200 0.031 0.000 1.122 37 S HN 1.005 nan 8.310 nan 0.000 0.468 38 I N -2.241 118.355 120.570 0.043 0.000 3.352 38 I HA 1.011 5.181 4.170 -0.000 0.000 0.316 38 I C -0.304 175.835 176.117 0.037 0.000 1.214 38 I CA -1.192 60.123 61.300 0.024 0.000 0.934 38 I CB 1.706 39.707 38.000 0.002 0.000 1.310 38 I HN 0.976 nan 8.210 nan 0.000 0.475 39 G N 1.756 110.534 108.800 -0.037 0.000 2.731 39 G HA2 0.737 4.697 3.960 -0.000 0.000 0.298 39 G HA3 0.737 4.697 3.960 -0.000 0.000 0.298 39 G C -1.596 173.204 174.900 -0.167 0.000 1.424 39 G CA -0.602 44.408 45.100 -0.150 0.000 1.029 39 G HN 0.618 nan 8.290 nan 0.000 0.518 40 I N 1.321 121.752 120.570 -0.233 0.000 2.478 40 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 40 I C -0.099 175.915 176.117 -0.172 0.000 1.042 40 I CA -0.830 60.380 61.300 -0.150 0.000 1.067 40 I CB 2.484 40.421 38.000 -0.104 0.000 1.233 40 I HN 0.324 nan 8.210 nan 0.000 0.431 41 K N 6.374 126.701 120.400 -0.121 0.000 2.258 41 K HA 0.483 4.803 4.320 -0.000 0.000 0.284 41 K C -0.333 176.220 176.600 -0.078 0.000 1.051 41 K CA -0.443 55.778 56.287 -0.109 0.000 0.923 41 K CB 0.919 33.364 32.500 -0.091 0.000 1.046 41 K HN 0.868 nan 8.250 nan 0.000 0.474 42 C N 1.670 120.930 119.300 -0.067 0.000 2.451 42 C HA 0.347 4.807 4.460 -0.000 0.000 0.391 42 C C 1.690 176.653 174.990 -0.046 0.000 1.286 42 C CA -0.634 58.357 59.018 -0.044 0.000 1.935 42 C CB 0.210 27.939 27.740 -0.019 0.000 2.188 42 C HN 1.050 nan 8.230 nan 0.000 0.523 43 N N 0.576 119.254 118.700 -0.036 0.000 2.417 43 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 43 N C 0.333 175.818 175.510 -0.042 0.000 1.027 43 N CA 1.675 54.703 53.050 -0.038 0.000 0.891 43 N CB -0.342 38.128 38.487 -0.028 0.000 0.956 43 N HN 0.925 nan 8.380 nan 0.000 0.442 44 D N -1.828 118.547 120.400 -0.041 0.000 2.704 44 D HA 0.240 4.880 4.640 -0.000 0.000 0.291 44 D C 0.240 176.512 176.300 -0.047 0.000 1.610 44 D CA -0.282 53.692 54.000 -0.044 0.000 0.807 44 D CB 0.268 41.041 40.800 -0.045 0.000 1.233 44 D HN 0.291 nan 8.370 nan 0.000 0.445 45 G N -0.594 108.180 108.800 -0.043 0.000 2.494 45 G HA2 0.590 4.550 3.960 -0.000 0.000 0.308 45 G HA3 0.590 4.550 3.960 -0.000 0.000 0.308 45 G C -1.602 173.273 174.900 -0.041 0.000 1.263 45 G CA -0.064 45.016 45.100 -0.033 0.000 0.840 45 G HN 0.728 nan 8.290 nan 0.000 0.479 46 V N -2.940 116.946 119.914 -0.046 0.000 3.087 46 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 46 V C -0.898 175.054 176.094 -0.237 0.000 1.187 46 V CA -1.008 61.180 62.300 -0.187 0.000 0.999 46 V CB 1.389 33.047 31.823 -0.274 0.000 1.049 46 V HN 0.994 nan 8.190 nan 0.000 0.431 47 V N 2.510 122.177 119.914 -0.411 0.000 2.735 47 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 47 V C -1.038 174.702 176.094 -0.591 0.000 1.061 47 V CA -0.301 61.825 62.300 -0.290 0.000 0.913 47 V CB 1.831 33.588 31.823 -0.110 0.000 1.005 47 V HN 0.814 nan 8.190 nan 0.000 0.428 48 F N 2.090 122.052 119.950 0.021 0.000 2.540 48 F HA 0.887 5.414 4.527 -0.000 0.000 0.317 48 F C 0.287 176.068 175.800 -0.032 0.000 1.104 48 F CA -0.554 57.445 58.000 -0.001 0.000 0.913 48 F CB 2.219 41.226 39.000 0.011 0.000 1.170 48 F HN 0.626 nan 8.300 nan 0.000 0.450 49 A N 1.869 124.768 122.820 0.133 0.000 2.549 49 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 49 A C -1.893 175.732 177.584 0.068 0.000 1.061 49 A CA -0.853 51.230 52.037 0.076 0.000 0.690 49 A CB 2.036 21.064 19.000 0.047 0.000 1.287 49 A HN 0.806 nan 8.150 nan 0.000 0.402 50 V N 0.605 120.552 119.914 0.056 0.000 3.147 50 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 50 V C -0.893 175.225 176.094 0.040 0.000 1.209 50 V CA -0.525 61.795 62.300 0.034 0.000 1.023 50 V CB 1.980 33.811 31.823 0.014 0.000 1.059 50 V HN 1.082 nan 8.190 nan 0.000 0.435 51 E N 3.851 124.053 120.200 0.003 0.000 2.167 51 E HA 0.405 4.755 4.350 -0.000 0.000 0.284 51 E C -0.921 175.709 176.600 0.050 0.000 1.016 51 E CA -0.555 55.833 56.400 -0.020 0.000 0.817 51 E CB 1.021 30.622 29.700 -0.164 0.000 1.080 51 E HN 0.589 nan 8.360 nan 0.000 0.397 52 K N 5.544 126.023 120.400 0.131 0.000 2.414 52 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 52 K C -0.428 176.246 176.600 0.124 0.000 1.037 52 K CA -0.466 55.883 56.287 0.102 0.000 0.980 52 K CB 0.901 33.449 32.500 0.081 0.000 1.280 52 K HN 0.528 nan 8.250 nan 0.000 0.451 53 L N 4.549 125.836 121.223 0.107 0.000 2.513 53 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 53 L C 0.385 177.308 176.870 0.089 0.000 1.187 53 L CA 0.145 55.058 54.840 0.121 0.000 0.895 53 L CB 0.065 42.186 42.059 0.103 0.000 1.147 53 L HN 0.492 nan 8.230 nan 0.000 0.483 54 I N 3.785 124.406 120.570 0.085 0.000 2.260 54 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 54 I C 1.426 177.573 176.117 0.050 0.000 1.143 54 I CA -0.099 61.229 61.300 0.048 0.000 1.271 54 I CB 0.741 38.753 38.000 0.020 0.000 1.461 54 I HN 0.695 nan 8.210 nan 0.000 0.530 55 T N 2.578 117.159 114.554 0.045 0.000 2.759 55 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 55 T C 0.858 175.578 174.700 0.032 0.000 1.042 55 T CA 1.605 63.729 62.100 0.041 0.000 1.140 55 T CB -0.043 68.847 68.868 0.036 0.000 0.864 55 T HN 0.730 nan 8.240 nan 0.000 0.455 56 S N -1.429 114.287 115.700 0.026 0.000 2.636 56 S HA 0.390 4.860 4.470 -0.000 0.000 0.268 56 S C -0.014 174.594 174.600 0.013 0.000 1.159 56 S CA -0.941 57.270 58.200 0.020 0.000 0.815 56 S CB 1.212 64.423 63.200 0.018 0.000 1.130 56 S HN -0.176 nan 8.310 nan 0.000 0.471 57 K N 0.710 121.116 120.400 0.010 0.000 2.362 57 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 57 K C 1.726 178.329 176.600 0.004 0.000 1.046 57 K CA 0.811 57.101 56.287 0.005 0.000 0.952 57 K CB -0.779 31.723 32.500 0.004 0.000 0.753 57 K HN 0.622 nan 8.250 nan 0.000 0.466 58 L N 0.520 121.747 121.223 0.007 0.000 2.275 58 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 58 L C 0.453 177.327 176.870 0.007 0.000 1.119 58 L CA 0.077 54.921 54.840 0.007 0.000 0.790 58 L CB -0.333 41.731 42.059 0.009 0.000 0.919 58 L HN 0.000 nan 8.230 nan 0.000 0.443 59 L N 0.643 121.871 121.223 0.008 0.000 2.500 59 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 59 L C 0.128 177.000 176.870 0.003 0.000 1.149 59 L CA 0.465 55.310 54.840 0.009 0.000 0.897 59 L CB 0.530 42.597 42.059 0.013 0.000 1.178 59 L HN -0.213 nan 8.230 nan 0.000 0.473 60 V N 7.197 127.113 119.914 0.003 0.000 2.509 60 V HA 0.031 4.151 4.120 -0.000 0.000 0.297 60 V C -1.742 174.350 176.094 -0.004 0.000 1.014 60 V CA -1.119 61.180 62.300 -0.001 0.000 1.127 60 V CB -0.062 31.760 31.823 -0.002 0.000 0.925 60 V HN 0.665 nan 8.190 nan 0.000 0.480 61 P HA 0.114 nan 4.420 nan 0.000 0.268 61 P C 0.359 177.652 177.300 -0.010 0.000 1.205 61 P CA 0.127 63.220 63.100 -0.013 0.000 0.771 61 P CB 0.388 32.076 31.700 -0.020 0.000 0.858 62 Q N 0.234 120.030 119.800 -0.007 0.000 2.282 62 Q HA -0.241 4.099 4.340 -0.000 0.000 0.182 62 Q C 1.083 177.078 176.000 -0.007 0.000 0.609 62 Q CA 1.407 57.209 55.803 -0.002 0.000 1.397 62 Q CB -1.530 27.204 28.738 -0.007 0.000 1.458 62 Q HN 0.533 nan 8.270 nan 0.000 0.852 63 K N 0.790 121.186 120.400 -0.007 0.000 2.098 63 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 63 K C 0.775 177.373 176.600 -0.004 0.000 1.051 63 K CA 0.414 56.695 56.287 -0.011 0.000 0.957 63 K CB 0.010 32.505 32.500 -0.007 0.000 0.738 63 K HN 0.298 nan 8.250 nan 0.000 0.447 64 N N 2.583 121.289 118.700 0.011 0.000 2.895 64 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 64 N C -0.567 174.964 175.510 0.035 0.000 1.185 64 N CA 0.059 53.122 53.050 0.023 0.000 1.106 64 N CB 0.466 38.971 38.487 0.030 0.000 1.422 64 N HN -0.165 nan 8.380 nan 0.000 0.521 65 V N 1.902 121.833 119.914 0.028 0.000 2.585 65 V HA -0.014 4.106 4.120 -0.000 0.000 0.296 65 V C 1.466 177.608 176.094 0.081 0.000 1.035 65 V CA 0.338 62.675 62.300 0.062 0.000 1.084 65 V CB 1.109 32.937 31.823 0.008 0.000 0.953 65 V HN 0.433 nan 8.190 nan 0.000 0.483 66 K N 3.373 123.828 120.400 0.091 0.000 2.350 66 K HA 0.353 4.673 4.320 -0.000 0.000 0.196 66 K C 0.442 177.013 176.600 -0.048 0.000 1.084 66 K CA 0.131 56.423 56.287 0.008 0.000 0.967 66 K CB 0.407 32.883 32.500 -0.038 0.000 0.950 66 K HN 0.518 nan 8.250 nan 0.000 0.512 67 I N 2.540 123.154 120.570 0.073 0.000 2.588 67 I HA -0.028 4.142 4.170 -0.000 0.000 0.283 67 I C -0.014 176.187 176.117 0.139 0.000 1.119 67 I CA 0.356 61.661 61.300 0.009 0.000 1.419 67 I CB 0.641 38.609 38.000 -0.054 0.000 1.394 67 I HN 0.120 nan 8.210 nan 0.000 0.562 68 Q N 4.245 124.024 119.800 -0.035 0.000 2.394 68 Q HA 0.543 4.883 4.340 -0.000 0.000 0.273 68 Q C -1.127 174.754 176.000 -0.199 0.000 1.089 68 Q CA -0.737 55.068 55.803 0.004 0.000 0.812 68 Q CB 3.427 32.188 28.738 0.037 0.000 1.353 68 Q HN 0.498 nan 8.270 nan 0.000 0.438 69 V N 2.308 122.131 119.914 -0.151 0.000 2.612 69 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 69 V C -0.991 174.978 176.094 -0.209 0.000 1.046 69 V CA -0.394 61.714 62.300 -0.320 0.000 0.946 69 V CB 1.720 33.462 31.823 -0.135 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.291 126.030 119.914 -0.291 0.000 2.540 70 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 70 V C 0.225 176.182 176.094 -0.229 0.000 1.035 70 V CA 0.377 62.510 62.300 -0.279 0.000 0.873 70 V CB 1.041 32.578 31.823 -0.476 0.000 0.992 70 V HN 1.224 nan 8.190 nan 0.000 0.428 71 D N 3.342 123.674 120.400 -0.112 0.000 3.685 71 D HA -0.276 4.364 4.640 -0.000 0.000 0.152 71 D C 1.121 177.442 176.300 0.035 0.000 0.966 71 D CA 2.232 56.227 54.000 -0.009 0.000 1.085 71 D CB -0.185 40.663 40.800 0.080 0.000 0.521 71 D HN 0.638 nan 8.370 nan 0.000 0.543 72 R N -1.697 118.884 120.500 0.136 0.000 2.521 72 R HA 0.197 4.537 4.340 -0.000 0.000 0.289 72 R C 0.448 176.866 176.300 0.197 0.000 0.936 72 R CA 0.588 56.761 56.100 0.121 0.000 1.089 72 R CB 0.483 30.824 30.300 0.069 0.000 1.348 72 R HN 0.524 nan 8.270 nan 0.000 0.536 73 H N -1.000 118.048 119.070 -0.036 0.000 2.674 73 H HA 0.353 4.909 4.556 -0.000 0.000 0.274 73 H C -0.025 175.296 175.328 -0.012 0.000 1.121 73 H CA -0.321 55.727 56.048 -0.000 0.000 1.132 73 H CB 0.460 30.213 29.762 -0.015 0.000 1.606 73 H HN -0.045 nan 8.280 nan 0.000 0.558 74 I N 1.083 121.443 120.570 -0.349 0.000 2.545 74 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 74 I C 0.112 175.942 176.117 -0.477 0.000 1.040 74 I CA -0.887 60.146 61.300 -0.445 0.000 1.068 74 I CB 2.347 39.887 38.000 -0.767 0.000 1.251 74 I HN 0.223 nan 8.210 nan 0.000 0.424 75 G N 3.972 112.490 108.800 -0.469 0.000 2.448 75 G HA2 0.626 4.586 3.960 -0.000 0.000 0.324 75 G HA3 0.626 4.586 3.960 -0.000 0.000 0.324 75 G C -1.397 172.991 174.900 -0.853 0.000 1.203 75 G CA -0.286 44.258 45.100 -0.926 0.000 0.954 75 G HN 0.666 nan 8.290 nan 0.000 0.480 76 C N 0.815 119.743 119.300 -0.621 0.000 2.535 76 C HA 0.772 5.232 4.460 -0.000 0.000 0.319 76 C C -0.188 174.650 174.990 -0.255 0.000 1.171 76 C CA -0.702 58.154 59.018 -0.269 0.000 1.394 76 C CB 0.791 28.515 27.740 -0.027 0.000 1.990 76 C HN 0.661 nan 8.230 nan 0.000 0.466 77 V N 4.082 123.910 119.914 -0.143 0.000 3.007 77 V HA 0.931 5.051 4.120 -0.000 0.000 0.311 77 V C -1.776 174.264 176.094 -0.090 0.000 1.120 77 V CA -0.349 61.802 62.300 -0.248 0.000 0.980 77 V CB 2.325 34.092 31.823 -0.094 0.000 1.033 77 V HN 0.939 nan 8.190 nan 0.000 0.429 78 Y N 1.253 121.594 120.300 0.067 0.000 2.609 78 Y HA 0.847 5.397 4.550 -0.000 0.000 0.336 78 Y C -0.676 175.264 175.900 0.067 0.000 1.129 78 Y CA -1.267 56.876 58.100 0.072 0.000 1.040 78 Y CB 1.348 39.847 38.460 0.064 0.000 1.310 78 Y HN 0.404 nan 8.280 nan 0.000 0.460 79 S N 0.658 116.525 115.700 0.279 0.000 2.500 79 S HA 0.906 5.376 4.470 -0.000 0.000 0.301 79 S C 0.184 174.899 174.600 0.191 0.000 1.092 79 S CA -0.119 58.195 58.200 0.191 0.000 1.030 79 S CB 1.322 64.591 63.200 0.115 0.000 1.031 79 S HN 1.660 nan 8.310 nan 0.000 0.483 80 G N 1.513 110.412 108.800 0.164 0.000 2.217 80 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.173 80 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.173 80 G C -1.631 173.342 174.900 0.122 0.000 1.324 80 G CA -1.101 44.075 45.100 0.127 0.000 1.225 80 G HN 0.654 nan 8.290 nan 0.000 0.494 81 L N 2.132 123.412 121.223 0.094 0.000 2.325 81 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 81 L C 1.787 178.709 176.870 0.087 0.000 1.089 81 L CA -0.883 54.001 54.840 0.075 0.000 0.836 81 L CB 0.690 42.772 42.059 0.040 0.000 1.184 81 L HN 0.444 nan 8.230 nan 0.000 0.444 82 I N 4.929 125.581 120.570 0.137 0.000 2.151 82 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 82 I C -0.163 176.022 176.117 0.113 0.000 1.080 82 I CA 1.147 62.577 61.300 0.217 0.000 1.339 82 I CB -1.769 36.360 38.000 0.214 0.000 1.039 82 I HN 0.481 nan 8.210 nan 0.000 0.409 83 P HA -0.145 nan 4.420 nan 0.000 0.216 83 P C 1.191 178.513 177.300 0.038 0.000 1.153 83 P CA 1.544 64.678 63.100 0.058 0.000 0.858 83 P CB -0.014 31.710 31.700 0.040 0.000 0.789 84 D N -1.096 119.311 120.400 0.012 0.000 2.149 84 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 84 D C 2.207 178.509 176.300 0.004 0.000 0.990 84 D CA 1.647 55.690 54.000 0.071 0.000 0.839 84 D CB -1.123 39.726 40.800 0.081 0.000 0.948 84 D HN 0.143 nan 8.370 nan 0.000 0.460 85 G N 0.462 109.026 108.800 -0.392 0.000 2.433 85 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 85 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 85 G C 1.685 176.226 174.900 -0.598 0.000 1.186 85 G CA 0.484 44.833 45.100 -1.252 0.000 0.779 85 G HN 0.205 nan 8.290 nan 0.000 0.543 86 R N -0.619 119.781 120.500 -0.166 0.000 2.083 86 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 86 R C 2.336 178.660 176.300 0.040 0.000 1.137 86 R CA 1.645 57.775 56.100 0.050 0.000 0.951 86 R CB -0.660 29.707 30.300 0.111 0.000 0.851 86 R HN 0.586 nan 8.270 nan 0.000 0.434 87 H N 0.665 119.742 119.070 0.013 0.000 2.319 87 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 87 H C 1.877 177.250 175.328 0.076 0.000 1.097 87 H CA 1.930 58.034 56.048 0.093 0.000 1.285 87 H CB -0.178 29.697 29.762 0.189 0.000 1.368 87 H HN 0.085 nan 8.280 nan 0.000 0.495 88 L N -0.176 121.063 121.223 0.027 0.000 2.141 88 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 88 L C 2.220 178.939 176.870 -0.252 0.000 1.094 88 L CA 1.151 55.854 54.840 -0.228 0.000 0.763 88 L CB -0.496 41.297 42.059 -0.443 0.000 0.908 88 L HN 0.277 nan 8.230 nan 0.000 0.437 89 V N -0.304 119.522 119.914 -0.147 0.000 2.379 89 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 89 V C 2.170 178.202 176.094 -0.104 0.000 1.044 89 V CA 1.907 64.157 62.300 -0.082 0.000 1.036 89 V CB -0.842 30.995 31.823 0.025 0.000 0.664 89 V HN 0.533 nan 8.190 nan 0.000 0.453 90 N N 0.175 118.805 118.700 -0.118 0.000 2.094 90 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 90 N C 2.026 177.421 175.510 -0.192 0.000 1.023 90 N CA 1.546 54.520 53.050 -0.126 0.000 0.857 90 N CB -0.181 38.233 38.487 -0.122 0.000 1.013 90 N HN 0.283 nan 8.380 nan 0.000 0.426 91 R N 1.020 121.327 120.500 -0.321 0.000 2.073 91 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 91 R C 2.200 178.308 176.300 -0.321 0.000 1.134 91 R CA 1.777 57.610 56.100 -0.446 0.000 0.952 91 R CB -1.054 28.734 30.300 -0.853 0.000 0.850 91 R HN 0.218 nan 8.270 nan 0.000 0.433 92 G N 0.121 108.767 108.800 -0.256 0.000 2.469 92 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 92 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 92 G C 1.462 176.418 174.900 0.094 0.000 1.136 92 G CA 0.953 46.031 45.100 -0.036 0.000 0.759 92 G HN 0.357 nan 8.290 nan 0.000 0.562 93 R N 0.282 120.769 120.500 -0.021 0.000 2.075 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 93 R C 2.607 178.890 176.300 -0.028 0.000 1.126 93 R CA 1.466 57.546 56.100 -0.033 0.000 0.963 93 R CB -0.254 30.017 30.300 -0.050 0.000 0.858 93 R HN 0.486 nan 8.270 nan 0.000 0.435 94 E N 0.239 120.403 120.200 -0.060 0.000 2.072 94 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 94 E C 1.876 178.461 176.600 -0.024 0.000 0.985 94 E CA 0.946 57.315 56.400 -0.052 0.000 0.801 94 E CB 0.008 29.656 29.700 -0.087 0.000 0.750 94 E HN 0.191 nan 8.360 nan 0.000 0.452 95 E N 0.860 121.037 120.200 -0.038 0.000 2.085 95 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 95 E C 1.841 178.505 176.600 0.107 0.000 0.994 95 E CA 1.395 57.799 56.400 0.007 0.000 0.801 95 E CB -0.182 29.479 29.700 -0.065 0.000 0.743 95 E HN 0.273 nan 8.360 nan 0.000 0.453 96 A N 0.241 123.127 122.820 0.110 0.000 1.929 96 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 96 A C 2.351 180.007 177.584 0.120 0.000 1.176 96 A CA 1.646 53.748 52.037 0.109 0.000 0.628 96 A CB -0.742 18.257 19.000 -0.002 0.000 0.816 96 A HN 0.322 nan 8.150 nan 0.000 0.444 97 A N -0.398 122.460 122.820 0.064 0.000 1.902 97 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 97 A C 2.496 180.110 177.584 0.050 0.000 1.181 97 A CA 2.190 54.254 52.037 0.045 0.000 0.623 97 A CB -1.009 17.997 19.000 0.010 0.000 0.818 97 A HN 0.666 nan 8.150 nan 0.000 0.443 98 S N -1.291 114.438 115.700 0.049 0.000 2.359 98 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 98 S C 1.834 176.442 174.600 0.013 0.000 1.035 98 S CA 1.840 60.049 58.200 0.014 0.000 1.018 98 S CB -0.580 62.632 63.200 0.020 0.000 0.876 98 S HN 0.573 nan 8.310 nan 0.000 0.448 99 F N 2.243 122.187 119.950 -0.010 0.000 2.134 99 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 99 F C 2.358 178.183 175.800 0.042 0.000 1.097 99 F CA 2.140 60.178 58.000 0.063 0.000 1.264 99 F CB -0.488 38.617 39.000 0.174 0.000 1.001 99 F HN 0.224 nan 8.300 nan 0.000 0.479 100 K N 0.643 121.222 120.400 0.299 0.000 2.026 100 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 100 K C 2.380 178.977 176.600 -0.005 0.000 1.048 100 K CA 1.668 58.061 56.287 0.177 0.000 0.929 100 K CB -0.355 32.222 32.500 0.129 0.000 0.713 100 K HN 0.230 nan 8.250 nan 0.000 0.439 101 K N 0.476 120.849 120.400 -0.045 0.000 2.074 101 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 101 K C 2.137 178.624 176.600 -0.188 0.000 1.048 101 K CA 1.628 57.858 56.287 -0.095 0.000 0.926 101 K CB -0.128 32.320 32.500 -0.086 0.000 0.713 101 K HN 0.167 nan 8.250 nan 0.000 0.444 102 L N -0.182 120.823 121.223 -0.363 0.000 2.127 102 L HA -0.034 4.306 4.340 -0.000 0.000 0.203 102 L C 1.285 177.795 176.870 -0.600 0.000 1.080 102 L CA 1.473 55.959 54.840 -0.591 0.000 0.768 102 L CB -0.134 41.337 42.059 -0.981 0.000 0.924 102 L HN 0.178 nan 8.230 nan 0.000 0.444 103 Y N -1.124 119.006 120.300 -0.283 0.000 2.458 103 Y HA 0.225 4.775 4.550 -0.000 0.000 0.256 103 Y C 1.765 177.592 175.900 -0.122 0.000 1.159 103 Y CA -0.008 57.927 58.100 -0.276 0.000 1.261 103 Y CB 0.012 38.125 38.460 -0.578 0.000 1.119 103 Y HN 0.147 nan 8.280 nan 0.000 0.524 104 K N -0.250 120.165 120.400 0.025 0.000 4.378 104 K HA -0.253 4.067 4.320 -0.000 0.000 0.416 104 K C 0.471 177.120 176.600 0.080 0.000 0.469 104 K CA 1.965 58.276 56.287 0.040 0.000 1.807 104 K CB -1.715 30.803 32.500 0.030 0.000 0.965 104 K HN 0.303 nan 8.250 nan 0.000 0.530 105 T N 2.684 117.321 114.554 0.138 0.000 2.897 105 T HA 0.447 4.797 4.350 -0.000 0.000 0.294 105 T C -2.673 172.162 174.700 0.225 0.000 1.004 105 T CA -1.803 60.386 62.100 0.149 0.000 1.106 105 T CB 0.878 69.842 68.868 0.159 0.000 0.949 105 T HN 0.209 nan 8.240 nan 0.000 0.520 106 P HA 0.144 nan 4.420 nan 0.000 0.268 106 P C 0.107 177.408 177.300 0.001 0.000 1.205 106 P CA -0.405 62.673 63.100 -0.037 0.000 0.771 106 P CB 0.331 31.799 31.700 -0.388 0.000 0.858 107 I N 4.656 125.197 120.570 -0.048 0.000 2.741 107 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 107 I C -2.167 173.852 176.117 -0.162 0.000 1.192 107 I CA -1.690 59.327 61.300 -0.471 0.000 1.426 107 I CB 0.020 37.725 38.000 -0.491 0.000 1.367 107 I HN 0.244 nan 8.210 nan 0.000 0.563 108 P HA 0.052 nan 4.420 nan 0.000 0.271 108 P C 0.520 177.744 177.300 -0.127 0.000 1.218 108 P CA -0.310 62.719 63.100 -0.118 0.000 0.780 108 P CB 0.523 32.152 31.700 -0.119 0.000 0.901 109 I N 4.548 125.031 120.570 -0.146 0.000 2.208 109 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 109 I C -0.804 175.262 176.117 -0.085 0.000 1.097 109 I CA 1.360 62.623 61.300 -0.062 0.000 1.363 109 I CB -2.846 35.133 38.000 -0.034 0.000 1.051 109 I HN 0.431 nan 8.210 nan 0.000 0.413 110 P HA -0.114 nan 4.420 nan 0.000 0.214 110 P C 1.772 178.979 177.300 -0.156 0.000 1.162 110 P CA 2.153 65.200 63.100 -0.089 0.000 0.879 110 P CB -0.056 31.672 31.700 0.047 0.000 0.786 111 A N -0.961 121.786 122.820 -0.120 0.000 1.883 111 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 111 A C 2.163 179.648 177.584 -0.165 0.000 1.186 111 A CA 1.714 53.673 52.037 -0.128 0.000 0.624 111 A CB -1.931 16.948 19.000 -0.202 0.000 0.822 111 A HN 0.158 nan 8.150 nan 0.000 0.444 112 F N 0.995 120.755 119.950 -0.317 0.000 2.134 112 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 112 F C 2.512 178.069 175.800 -0.405 0.000 1.097 112 F CA 1.033 58.834 58.000 -0.331 0.000 1.264 112 F CB -0.592 38.228 39.000 -0.300 0.000 1.001 112 F HN 0.256 nan 8.300 nan 0.000 0.479 113 A N -0.189 122.331 122.820 -0.501 0.000 1.883 113 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 113 A C 1.965 178.982 177.584 -0.944 0.000 1.186 113 A CA 2.205 53.765 52.037 -0.795 0.000 0.624 113 A CB -1.324 16.902 19.000 -1.290 0.000 0.822 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 D N -1.210 118.832 120.400 -0.596 0.000 2.178 114 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 114 D C 2.176 178.327 176.300 -0.248 0.000 0.974 114 D CA 0.806 54.647 54.000 -0.267 0.000 0.841 114 D CB -0.010 40.772 40.800 -0.030 0.000 0.953 114 D HN 0.174 nan 8.370 nan 0.000 0.478 115 R N -0.036 120.257 120.500 -0.346 0.000 2.081 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 115 R C 2.425 178.498 176.300 -0.378 0.000 1.131 115 R CA 0.596 56.515 56.100 -0.302 0.000 0.960 115 R CB -0.915 29.188 30.300 -0.329 0.000 0.856 115 R HN 0.360 nan 8.270 nan 0.000 0.436 116 L N -0.564 120.265 121.223 -0.657 0.000 2.093 116 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 116 L C 2.471 179.153 176.870 -0.314 0.000 1.085 116 L CA 1.318 55.794 54.840 -0.607 0.000 0.755 116 L CB -0.876 40.603 42.059 -0.967 0.000 0.904 116 L HN 0.303 nan 8.230 nan 0.000 0.435 117 G N -0.709 107.929 108.800 -0.270 0.000 2.433 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 117 G C 1.460 176.389 174.900 0.049 0.000 1.186 117 G CA 0.230 45.340 45.100 0.017 0.000 0.779 117 G HN 0.277 nan 8.290 nan 0.000 0.543 118 Q N -0.561 119.263 119.800 0.040 0.000 2.124 118 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 118 Q C 2.214 178.295 176.000 0.135 0.000 0.977 118 Q CA 1.148 56.995 55.803 0.074 0.000 0.850 118 Q CB -0.487 28.290 28.738 0.064 0.000 0.901 118 Q HN 0.655 nan 8.270 nan 0.000 0.429 119 Y N 1.089 121.377 120.300 -0.021 0.000 2.200 119 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 119 Y C 2.259 178.262 175.900 0.173 0.000 1.137 119 Y CA 0.921 59.059 58.100 0.063 0.000 1.163 119 Y CB -0.147 38.279 38.460 -0.057 0.000 0.988 119 Y HN -0.167 nan 8.280 nan 0.000 0.518 120 V N 0.604 120.546 119.914 0.046 0.000 2.358 120 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 120 V C 2.445 178.611 176.094 0.122 0.000 1.047 120 V CA 2.156 64.457 62.300 0.001 0.000 1.035 120 V CB -0.665 31.084 31.823 -0.124 0.000 0.658 120 V HN 0.416 nan 8.190 nan 0.000 0.452 121 Q N 0.295 120.140 119.800 0.075 0.000 2.170 121 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 121 Q C 2.253 178.273 176.000 0.033 0.000 0.976 121 Q CA 1.973 57.802 55.803 0.043 0.000 0.858 121 Q CB -0.265 28.485 28.738 0.021 0.000 0.907 121 Q HN 0.613 nan 8.270 nan 0.000 0.433 122 A N 0.091 122.957 122.820 0.077 0.000 1.940 122 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 122 A C 1.274 178.856 177.584 -0.003 0.000 1.176 122 A CA 1.633 53.693 52.037 0.040 0.000 0.631 122 A CB -0.832 18.220 19.000 0.087 0.000 0.814 122 A HN 0.486 nan 8.150 nan 0.000 0.446 123 H N -0.278 118.772 119.070 -0.033 0.000 2.572 123 H HA 0.129 4.685 4.556 -0.000 0.000 0.278 123 H C 1.365 176.656 175.328 -0.062 0.000 1.050 123 H CA 1.231 57.257 56.048 -0.037 0.000 1.168 123 H CB -0.117 29.610 29.762 -0.058 0.000 1.316 123 H HN 0.607 nan 8.280 nan 0.000 0.610 124 T N -3.414 111.125 114.554 -0.025 0.000 3.145 124 T HA 0.197 4.547 4.350 -0.000 0.000 0.281 124 T C 1.187 175.748 174.700 -0.231 0.000 1.003 124 T CA -0.174 61.865 62.100 -0.100 0.000 0.901 124 T CB -0.159 68.660 68.868 -0.082 0.000 1.112 124 T HN 0.231 nan 8.240 nan 0.000 0.535 125 L N -0.417 120.586 121.223 -0.366 0.000 2.513 125 L HA 0.450 4.790 4.340 -0.000 0.000 0.222 125 L C -0.347 176.028 176.870 -0.826 0.000 1.096 125 L CA 0.017 54.447 54.840 -0.685 0.000 0.857 125 L CB 0.182 41.629 42.059 -1.021 0.000 1.026 125 L HN 0.288 nan 8.230 nan 0.000 0.469 126 Y N -1.447 118.788 120.300 -0.109 0.000 2.581 126 Y HA 0.185 4.735 4.550 -0.000 0.000 0.345 126 Y C 0.734 176.576 175.900 -0.096 0.000 1.036 126 Y CA -1.425 56.616 58.100 -0.099 0.000 1.042 126 Y CB 0.724 39.119 38.460 -0.109 0.000 1.289 126 Y HN -0.050 nan 8.280 nan 0.000 0.471 127 N N -1.225 117.526 118.700 0.084 0.000 2.322 127 N HA -0.023 4.717 4.740 -0.000 0.000 0.194 127 N C 0.477 175.992 175.510 0.009 0.000 1.126 127 N CA 0.542 53.603 53.050 0.019 0.000 0.845 127 N CB 0.190 38.679 38.487 0.003 0.000 0.976 127 N HN 0.505 nan 8.380 nan 0.000 0.475 128 S N -0.342 115.370 115.700 0.020 0.000 2.548 128 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 128 S C 0.723 175.292 174.600 -0.052 0.000 0.976 128 S CA -0.109 58.072 58.200 -0.032 0.000 0.908 128 S CB -0.277 62.879 63.200 -0.073 0.000 0.781 128 S HN 0.263 nan 8.310 nan 0.000 0.519 129 V N -0.998 118.894 119.914 -0.036 0.000 3.074 129 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 129 V C -0.532 175.532 176.094 -0.051 0.000 1.117 129 V CA -1.541 60.719 62.300 -0.066 0.000 1.014 129 V CB 1.752 33.503 31.823 -0.119 0.000 1.057 129 V HN 0.362 nan 8.190 nan 0.000 0.438 130 R N 1.739 122.193 120.500 -0.077 0.000 2.604 130 R HA 0.695 5.035 4.340 -0.000 0.000 0.287 130 R C -2.775 173.457 176.300 -0.113 0.000 0.970 130 R CA -1.743 54.307 56.100 -0.084 0.000 0.946 130 R CB 2.000 32.239 30.300 -0.101 0.000 1.127 130 R HN 0.612 nan 8.270 nan 0.000 0.473 131 P HA 0.070 nan 4.420 nan 0.000 0.273 131 P C -0.971 176.247 177.300 -0.136 0.000 1.250 131 P CA -0.124 62.951 63.100 -0.041 0.000 0.793 131 P CB 0.330 32.038 31.700 0.015 0.000 1.011 132 F N 0.001 119.906 119.950 -0.076 0.000 2.495 132 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 132 F C 1.784 177.558 175.800 -0.044 0.000 1.090 132 F CA 0.579 58.521 58.000 -0.097 0.000 1.235 132 F CB 0.115 39.038 39.000 -0.128 0.000 1.119 132 F HN 0.286 nan 8.300 nan 0.000 0.562 133 G N 3.160 112.021 108.800 0.102 0.000 3.530 133 G HA2 0.435 4.395 3.960 -0.000 0.000 0.269 133 G HA3 0.435 4.395 3.960 -0.000 0.000 0.269 133 G C -0.772 174.190 174.900 0.102 0.000 1.314 133 G CA 0.034 45.184 45.100 0.084 0.000 1.441 133 G HN 0.566 nan 8.290 nan 0.000 0.595 134 V N -4.281 115.708 119.914 0.125 0.000 3.178 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.302 134 V C -0.605 175.555 176.094 0.111 0.000 1.262 134 V CA -1.093 61.273 62.300 0.109 0.000 1.030 134 V CB 1.728 33.577 31.823 0.043 0.000 1.074 134 V HN -0.031 nan 8.190 nan 0.000 0.438 135 S N 0.867 116.649 115.700 0.136 0.000 2.482 135 S HA 0.817 5.287 4.470 -0.000 0.000 0.303 135 S C -0.302 174.409 174.600 0.186 0.000 1.091 135 S CA -0.423 57.857 58.200 0.135 0.000 1.057 135 S CB 1.770 65.039 63.200 0.116 0.000 1.031 135 S HN 0.989 nan 8.310 nan 0.000 0.485 136 T N 3.344 118.021 114.554 0.205 0.000 2.812 136 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 136 T C -0.414 174.496 174.700 0.351 0.000 0.990 136 T CA -0.364 61.918 62.100 0.302 0.000 0.960 136 T CB 0.562 69.591 68.868 0.268 0.000 0.948 136 T HN 0.430 nan 8.240 nan 0.000 0.438 137 I N 5.200 125.948 120.570 0.297 0.000 2.354 137 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 137 I C -0.606 175.734 176.117 0.371 0.000 0.989 137 I CA -0.795 60.644 61.300 0.231 0.000 1.188 137 I CB 0.728 38.834 38.000 0.176 0.000 1.342 137 I HN 0.658 nan 8.210 nan 0.000 0.457 138 F N 3.784 123.923 119.950 0.316 0.000 2.711 138 F HA 0.980 5.507 4.527 -0.000 0.000 0.313 138 F C -0.220 175.869 175.800 0.481 0.000 1.141 138 F CA -0.726 57.416 58.000 0.237 0.000 0.941 138 F CB 1.501 40.572 39.000 0.119 0.000 1.349 138 F HN 0.605 nan 8.300 nan 0.000 0.464 139 G N -0.866 108.272 108.800 0.564 0.000 2.324 139 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 139 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 139 G C -1.048 174.097 174.900 0.409 0.000 1.297 139 G CA 0.112 45.510 45.100 0.496 0.000 0.853 139 G HN 2.117 nan 8.290 nan 0.000 0.535 140 G N -2.324 106.655 108.800 0.298 0.000 2.348 140 G HA2 0.631 4.591 3.960 -0.000 0.000 0.296 140 G HA3 0.631 4.591 3.960 -0.000 0.000 0.296 140 G C -1.801 173.231 174.900 0.219 0.000 1.258 140 G CA 0.392 45.614 45.100 0.202 0.000 0.868 140 G HN 1.529 nan 8.290 nan 0.000 0.488 141 V N 1.750 121.779 119.914 0.193 0.000 2.581 141 V HA 0.724 4.844 4.120 -0.000 0.000 0.303 141 V C -0.546 175.698 176.094 0.249 0.000 1.041 141 V CA -0.010 62.413 62.300 0.206 0.000 0.907 141 V CB 1.555 33.448 31.823 0.117 0.000 0.994 141 V HN 1.147 nan 8.190 nan 0.000 0.442 142 D N 1.939 122.483 120.400 0.240 0.000 2.812 142 D HA 0.225 4.865 4.640 -0.000 0.000 0.318 142 D C 0.824 177.210 176.300 0.143 0.000 1.234 142 D CA -0.802 53.310 54.000 0.188 0.000 0.989 142 D CB 0.827 41.722 40.800 0.159 0.000 1.442 142 D HN 0.212 nan 8.370 nan 0.000 0.537 143 K N -0.752 119.710 120.400 0.103 0.000 2.207 143 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 143 K C -0.363 176.292 176.600 0.093 0.000 1.046 143 K CA 1.910 58.246 56.287 0.081 0.000 0.929 143 K CB -0.609 31.934 32.500 0.070 0.000 0.720 143 K HN 0.593 nan 8.250 nan 0.000 0.463 144 N N -1.007 117.779 118.700 0.143 0.000 2.703 144 N HA 0.320 5.060 4.740 -0.000 0.000 0.283 144 N C -0.312 175.272 175.510 0.123 0.000 1.851 144 N CA 0.077 53.201 53.050 0.123 0.000 0.826 144 N CB 1.180 39.733 38.487 0.110 0.000 1.239 144 N HN 0.284 nan 8.380 nan 0.000 0.495 145 G N -0.506 108.347 108.800 0.088 0.000 2.483 145 G HA2 0.414 4.374 3.960 -0.000 0.000 0.521 145 G HA3 0.414 4.374 3.960 -0.000 0.000 0.521 145 G C -1.280 173.610 174.900 -0.017 0.000 1.278 145 G CA -0.526 44.559 45.100 -0.025 0.000 0.965 145 G HN 0.768 nan 8.290 nan 0.000 0.504 146 A N -0.341 122.379 122.820 -0.166 0.000 2.294 146 A HA 0.952 5.272 4.320 -0.000 0.000 0.330 146 A C -0.407 176.994 177.584 -0.305 0.000 1.133 146 A CA -0.091 51.911 52.037 -0.058 0.000 0.836 146 A CB 1.192 20.163 19.000 -0.050 0.000 1.190 146 A HN 1.529 nan 8.150 nan 0.000 0.492 147 H N -0.745 118.355 119.070 0.049 0.000 2.954 147 H HA 0.614 5.170 4.556 -0.000 0.000 0.361 147 H C -1.321 174.003 175.328 -0.007 0.000 1.122 147 H CA -0.453 55.605 56.048 0.017 0.000 1.217 147 H CB 1.515 31.381 29.762 0.173 0.000 1.776 147 H HN 0.595 nan 8.280 nan 0.000 0.533 148 L N 2.629 123.805 121.223 -0.078 0.000 2.362 148 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 148 L C -1.752 174.926 176.870 -0.319 0.000 1.002 148 L CA -0.483 54.301 54.840 -0.093 0.000 0.818 148 L CB 1.030 43.039 42.059 -0.083 0.000 1.298 148 L HN 0.653 nan 8.230 nan 0.000 0.420 149 Y N 3.891 124.058 120.300 -0.222 0.000 2.571 149 Y HA 0.672 5.222 4.550 -0.000 0.000 0.341 149 Y C -0.567 175.111 175.900 -0.370 0.000 1.076 149 Y CA -0.632 57.284 58.100 -0.307 0.000 1.029 149 Y CB 2.317 40.235 38.460 -0.902 0.000 1.308 149 Y HN 0.576 nan 8.280 nan 0.000 0.461 150 M N 3.624 123.299 119.600 0.125 0.000 2.327 150 M HA 0.608 5.088 4.480 -0.000 0.000 0.298 150 M C -2.343 174.135 176.300 0.296 0.000 1.065 150 M CA -1.008 54.326 55.300 0.057 0.000 0.916 150 M CB 1.608 34.029 32.600 -0.297 0.000 1.630 150 M HN 0.629 nan 8.290 nan 0.000 0.442 151 L N 4.842 126.244 121.223 0.298 0.000 2.325 151 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 151 L C -0.825 176.149 176.870 0.172 0.000 1.004 151 L CA -0.014 54.995 54.840 0.281 0.000 0.823 151 L CB 1.397 43.620 42.059 0.273 0.000 1.236 151 L HN 0.623 nan 8.230 nan 0.000 0.415 152 E N 5.115 125.403 120.200 0.146 0.000 2.312 152 E HA 0.356 4.706 4.350 -0.000 0.000 0.259 152 E C -2.059 174.593 176.600 0.086 0.000 1.122 152 E CA -2.296 54.172 56.400 0.112 0.000 0.922 152 E CB 0.360 30.125 29.700 0.109 0.000 1.109 152 E HN 0.420 nan 8.360 nan 0.000 0.442 153 P HA -0.113 nan 4.420 nan 0.000 0.225 153 P C 1.076 178.425 177.300 0.081 0.000 1.148 153 P CA 1.261 64.423 63.100 0.104 0.000 0.779 153 P CB 0.210 31.972 31.700 0.104 0.000 0.780 154 S N -2.240 113.492 115.700 0.054 0.000 2.496 154 S HA 0.186 4.656 4.470 -0.000 0.000 0.224 154 S C 1.759 176.371 174.600 0.020 0.000 0.996 154 S CA 0.762 58.978 58.200 0.026 0.000 0.927 154 S CB -0.980 62.228 63.200 0.014 0.000 0.774 154 S HN 0.260 nan 8.310 nan 0.000 0.524 155 G N 0.619 109.439 108.800 0.034 0.000 2.195 155 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 155 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 155 G C 0.150 175.063 174.900 0.022 0.000 0.990 155 G CA 0.134 45.255 45.100 0.036 0.000 0.639 155 G HN 0.875 nan 8.290 nan 0.000 0.514 156 S N 0.562 116.239 115.700 -0.038 0.000 2.549 156 S HA 0.631 5.101 4.470 -0.000 0.000 0.283 156 S C -0.150 174.374 174.600 -0.127 0.000 1.320 156 S CA 0.612 58.694 58.200 -0.196 0.000 1.058 156 S CB 0.261 63.394 63.200 -0.112 0.000 0.882 156 S HN 1.689 nan 8.310 nan 0.000 0.498 157 Y N 1.446 121.481 120.300 -0.442 0.000 2.592 157 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 157 Y C -1.805 173.813 175.900 -0.471 0.000 1.136 157 Y CA -1.838 56.131 58.100 -0.217 0.000 1.042 157 Y CB 0.226 38.698 38.460 0.019 0.000 1.325 157 Y HN 0.674 nan 8.280 nan 0.000 0.457 158 W N 0.594 122.216 121.300 0.537 0.000 3.042 158 W HA 0.708 5.368 4.660 -0.000 0.000 0.342 158 W C -0.135 176.528 176.519 0.240 0.000 1.240 158 W CA -1.413 56.087 57.345 0.258 0.000 1.166 158 W CB 2.055 31.427 29.460 -0.147 0.000 1.469 158 W HN 0.951 nan 8.180 nan 0.000 0.579 159 G N 0.592 109.498 108.800 0.176 0.000 2.415 159 G HA2 0.524 4.484 3.960 -0.000 0.000 0.269 159 G HA3 0.524 4.484 3.960 -0.000 0.000 0.269 159 G C -1.883 172.872 174.900 -0.243 0.000 1.209 159 G CA -0.001 44.908 45.100 -0.319 0.000 0.835 159 G HN 0.342 nan 8.290 nan 0.000 0.534 160 Y N -0.074 120.104 120.300 -0.203 0.000 2.570 160 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 160 Y C 1.332 177.161 175.900 -0.118 0.000 1.014 160 Y CA -0.964 57.075 58.100 -0.102 0.000 1.063 160 Y CB 2.710 41.138 38.460 -0.053 0.000 1.272 160 Y HN 0.506 nan 8.280 nan 0.000 0.477 161 K N 0.750 121.199 120.400 0.082 0.000 2.128 161 K HA 0.306 4.626 4.320 -0.000 0.000 0.202 161 K C 0.414 177.028 176.600 0.024 0.000 1.050 161 K CA 0.749 57.043 56.287 0.012 0.000 0.966 161 K CB 0.381 32.878 32.500 -0.004 0.000 0.759 161 K HN 0.791 nan 8.250 nan 0.000 0.454 162 G N -0.337 108.512 108.800 0.082 0.000 2.704 162 G HA2 0.684 4.644 3.960 -0.000 0.000 0.293 162 G HA3 0.684 4.644 3.960 -0.000 0.000 0.293 162 G C -1.909 173.011 174.900 0.034 0.000 1.421 162 G CA -0.453 44.664 45.100 0.028 0.000 0.870 162 G HN 0.155 nan 8.290 nan 0.000 0.492 163 A N -0.736 122.040 122.820 -0.073 0.000 2.594 163 A HA 1.068 5.388 4.320 -0.000 0.000 0.295 163 A C -0.576 176.939 177.584 -0.115 0.000 1.071 163 A CA 0.023 51.941 52.037 -0.198 0.000 0.685 163 A CB 1.595 20.297 19.000 -0.496 0.000 1.285 163 A HN 2.501 nan 8.150 nan 0.000 0.405 164 A N 0.018 122.776 122.820 -0.104 0.000 2.594 164 A HA 0.967 5.287 4.320 -0.000 0.000 0.295 164 A C -0.545 177.024 177.584 -0.024 0.000 1.071 164 A CA 0.086 52.099 52.037 -0.040 0.000 0.685 164 A CB 1.570 20.562 19.000 -0.014 0.000 1.285 164 A HN 2.105 nan 8.150 nan 0.000 0.405 165 T N -0.681 113.877 114.554 0.006 0.000 2.840 165 T HA 0.768 5.118 4.350 -0.000 0.000 0.317 165 T C -0.054 174.667 174.700 0.035 0.000 1.401 165 T CA 1.132 63.248 62.100 0.027 0.000 1.028 165 T CB 1.182 70.077 68.868 0.044 0.000 1.317 165 T HN 2.901 nan 8.240 nan 0.000 0.495 166 G N 2.562 111.387 108.800 0.042 0.000 2.549 166 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.404 166 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.404 166 G C 0.316 175.230 174.900 0.023 0.000 1.292 166 G CA 0.490 45.613 45.100 0.038 0.000 0.935 166 G HN 0.988 nan 8.290 nan 0.000 0.512 167 K N -0.304 120.105 120.400 0.016 0.000 2.071 167 K HA -0.094 4.226 4.320 -0.000 0.000 0.217 167 K C 2.325 178.920 176.600 -0.008 0.000 1.054 167 K CA 3.107 59.395 56.287 0.002 0.000 0.937 167 K CB -0.826 31.668 32.500 -0.009 0.000 0.719 167 K HN 1.298 nan 8.250 nan 0.000 0.454 168 G N -0.179 108.612 108.800 -0.015 0.000 3.609 168 G HA2 0.002 3.962 3.960 -0.000 0.000 0.280 168 G HA3 0.002 3.962 3.960 -0.000 0.000 0.280 168 G C 0.842 175.739 174.900 -0.005 0.000 1.155 168 G CA -0.014 45.076 45.100 -0.018 0.000 0.876 168 G HN 0.365 nan 8.290 nan 0.000 0.535 169 R N 0.029 120.531 120.500 0.005 0.000 2.117 169 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 169 R C 1.749 178.057 176.300 0.013 0.000 1.143 169 R CA 1.749 57.855 56.100 0.011 0.000 0.968 169 R CB -0.324 29.988 30.300 0.019 0.000 0.863 169 R HN 0.345 nan 8.270 nan 0.000 0.444 170 Q N 1.410 121.217 119.800 0.012 0.000 2.020 170 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 170 Q C 2.389 178.396 176.000 0.011 0.000 0.982 170 Q CA 2.334 58.145 55.803 0.014 0.000 0.838 170 Q CB -0.185 28.559 28.738 0.011 0.000 0.899 170 Q HN 0.370 nan 8.270 nan 0.000 0.423 171 S N 1.174 116.877 115.700 0.006 0.000 2.359 171 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 171 S C 2.132 176.740 174.600 0.014 0.000 1.038 171 S CA 1.203 59.408 58.200 0.008 0.000 1.051 171 S CB -0.847 62.354 63.200 0.002 0.000 0.944 171 S HN 0.533 nan 8.310 nan 0.000 0.433 172 A N 2.065 124.892 122.820 0.012 0.000 1.873 172 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 172 A C 2.097 179.691 177.584 0.017 0.000 1.193 172 A CA 1.882 53.928 52.037 0.015 0.000 0.629 172 A CB -0.660 18.345 19.000 0.008 0.000 0.826 172 A HN 0.480 nan 8.150 nan 0.000 0.447 173 K N -0.479 119.931 120.400 0.017 0.000 2.074 173 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 173 K C 2.334 178.948 176.600 0.024 0.000 1.048 173 K CA 1.227 57.528 56.287 0.024 0.000 0.926 173 K CB -0.397 32.122 32.500 0.031 0.000 0.713 173 K HN 0.483 nan 8.250 nan 0.000 0.444 174 A N 1.870 124.701 122.820 0.020 0.000 1.865 174 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 174 A C 2.001 179.596 177.584 0.019 0.000 1.191 174 A CA 1.618 53.666 52.037 0.018 0.000 0.623 174 A CB -0.368 18.641 19.000 0.015 0.000 0.826 174 A HN 0.197 nan 8.150 nan 0.000 0.444 175 E N -0.100 120.113 120.200 0.022 0.000 2.085 175 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 175 E C 2.035 178.650 176.600 0.024 0.000 0.994 175 E CA 0.782 57.198 56.400 0.026 0.000 0.801 175 E CB -0.491 29.230 29.700 0.035 0.000 0.743 175 E HN 0.433 nan 8.360 nan 0.000 0.453 176 L N 1.400 122.635 121.223 0.022 0.000 2.046 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 176 L C 2.170 179.050 176.870 0.017 0.000 1.077 176 L CA 1.578 56.429 54.840 0.018 0.000 0.747 176 L CB -1.190 40.880 42.059 0.018 0.000 0.896 176 L HN 0.208 nan 8.230 nan 0.000 0.432 177 E N -0.417 119.794 120.200 0.019 0.000 2.153 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 177 E C 2.109 178.714 176.600 0.010 0.000 0.988 177 E CA 0.878 57.286 56.400 0.014 0.000 0.811 177 E CB 0.032 29.741 29.700 0.014 0.000 0.746 177 E HN 0.502 nan 8.360 nan 0.000 0.466 178 K N 0.737 121.144 120.400 0.012 0.000 2.002 178 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 178 K C 2.285 178.892 176.600 0.011 0.000 1.048 178 K CA 1.006 57.300 56.287 0.012 0.000 0.930 178 K CB -0.226 32.284 32.500 0.016 0.000 0.714 178 K HN 0.064 nan 8.250 nan 0.000 0.438 179 L N 1.283 122.514 121.223 0.014 0.000 2.013 179 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 179 L C 1.473 178.344 176.870 0.002 0.000 1.073 179 L CA 0.816 55.662 54.840 0.010 0.000 0.753 179 L CB -0.770 41.294 42.059 0.009 0.000 0.890 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.735 116.426 115.700 -0.015 0.000 2.651 185 S HA 0.792 5.262 4.470 -0.000 0.000 0.291 185 S C 1.012 175.628 174.600 0.027 0.000 1.141 185 S CA -0.030 58.171 58.200 0.002 0.000 1.027 185 S CB 1.600 64.803 63.200 0.004 0.000 1.043 185 S HN 1.250 nan 8.310 nan 0.000 0.530 186 A N 1.961 124.826 122.820 0.075 0.000 1.892 186 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 186 A C 2.287 180.007 177.584 0.226 0.000 1.188 186 A CA 1.775 53.930 52.037 0.197 0.000 0.631 186 A CB -0.964 18.180 19.000 0.240 0.000 0.822 186 A HN 0.820 nan 8.150 nan 0.000 0.447 187 R N -0.316 120.296 120.500 0.186 0.000 2.083 187 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 187 R C 2.215 178.463 176.300 -0.087 0.000 1.137 187 R CA 1.704 57.840 56.100 0.059 0.000 0.951 187 R CB -0.380 29.948 30.300 0.047 0.000 0.851 187 R HN 0.566 nan 8.270 nan 0.000 0.434 188 E N -0.293 119.858 120.200 -0.081 0.000 2.047 188 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 188 E C 1.923 178.424 176.600 -0.166 0.000 0.987 188 E CA 1.382 57.690 56.400 -0.155 0.000 0.799 188 E CB -0.359 29.280 29.700 -0.100 0.000 0.752 188 E HN 0.340 nan 8.360 nan 0.000 0.449 189 A N 0.970 123.736 122.820 -0.090 0.000 1.948 189 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 189 A C 2.598 180.113 177.584 -0.115 0.000 1.177 189 A CA 1.736 53.726 52.037 -0.080 0.000 0.636 189 A CB -0.753 18.222 19.000 -0.042 0.000 0.815 189 A HN 0.153 nan 8.150 nan 0.000 0.449 190 V N 0.005 119.827 119.914 -0.153 0.000 2.332 190 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 190 V C 2.458 178.425 176.094 -0.211 0.000 1.055 190 V CA 2.475 64.638 62.300 -0.228 0.000 1.038 190 V CB -0.713 30.869 31.823 -0.401 0.000 0.651 190 V HN 0.585 nan 8.190 nan 0.000 0.450 191 K N -0.507 119.716 120.400 -0.295 0.000 2.001 191 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 191 K C 2.336 178.807 176.600 -0.215 0.000 1.048 191 K CA 1.378 57.417 56.287 -0.413 0.000 0.932 191 K CB -0.305 31.582 32.500 -1.022 0.000 0.715 191 K HN 0.233 nan 8.250 nan 0.000 0.437 192 Q N 0.836 120.515 119.800 -0.202 0.000 2.112 192 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 192 Q C 1.958 177.985 176.000 0.045 0.000 0.987 192 Q CA 2.158 57.960 55.803 -0.002 0.000 0.858 192 Q CB -0.461 28.261 28.738 -0.027 0.000 0.905 192 Q HN 0.385 nan 8.270 nan 0.000 0.420 193 A N -0.132 122.684 122.820 -0.007 0.000 1.877 193 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 193 A C 2.245 179.877 177.584 0.080 0.000 1.186 193 A CA 1.962 54.008 52.037 0.016 0.000 0.620 193 A CB -1.111 17.872 19.000 -0.029 0.000 0.822 193 A HN 0.452 nan 8.150 nan 0.000 0.443 194 A N -0.332 122.543 122.820 0.093 0.000 1.978 194 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 194 A C 2.113 179.887 177.584 0.316 0.000 1.170 194 A CA 2.077 54.236 52.037 0.204 0.000 0.636 194 A CB -0.422 18.670 19.000 0.153 0.000 0.810 194 A HN 0.604 nan 8.150 nan 0.000 0.448 195 K N -0.040 120.508 120.400 0.247 0.000 1.973 195 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 195 K C 1.854 178.583 176.600 0.215 0.000 1.045 195 K CA 1.526 57.951 56.287 0.230 0.000 0.937 195 K CB -0.377 32.267 32.500 0.241 0.000 0.721 195 K HN 0.427 nan 8.250 nan 0.000 0.438 196 I N 1.848 122.508 120.570 0.151 0.000 2.181 196 I HA -0.351 3.819 4.170 -0.000 0.000 0.247 196 I C 2.378 178.554 176.117 0.098 0.000 1.081 196 I CA 1.462 62.823 61.300 0.102 0.000 1.340 196 I CB -0.692 37.347 38.000 0.064 0.000 1.036 196 I HN 0.313 nan 8.210 nan 0.000 0.417 197 I N -0.304 120.338 120.570 0.120 0.000 2.252 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 197 I C 2.682 178.798 176.117 -0.002 0.000 1.102 197 I CA 1.760 63.087 61.300 0.045 0.000 1.385 197 I CB -0.783 37.252 38.000 0.058 0.000 1.064 197 I HN 0.155 nan 8.210 nan 0.000 0.414 198 Y N 1.067 121.404 120.300 0.060 0.000 2.145 198 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 198 Y C 1.553 177.494 175.900 0.069 0.000 1.145 198 Y CA 0.738 58.908 58.100 0.117 0.000 1.148 198 Y CB -0.617 37.954 38.460 0.185 0.000 0.981 198 Y HN 0.017 nan 8.280 nan 0.000 0.507 202 H N 0.627 119.569 119.070 -0.213 0.000 2.555 202 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 202 H C 1.483 176.710 175.328 -0.169 0.000 0.988 202 H CA 1.721 57.569 56.048 -0.334 0.000 1.178 202 H CB 0.220 29.571 29.762 -0.685 0.000 1.373 202 H HN 0.410 nan 8.280 nan 0.000 0.588 203 E N 0.396 120.482 120.200 -0.191 0.000 2.204 203 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 203 E C 0.738 177.224 176.600 -0.190 0.000 0.990 203 E CA 1.147 57.441 56.400 -0.177 0.000 0.821 203 E CB -0.144 29.517 29.700 -0.065 0.000 0.750 203 E HN 0.597 nan 8.360 nan 0.000 0.477 204 D N -0.807 119.496 120.400 -0.162 0.000 2.332 204 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 204 D C 0.192 176.403 176.300 -0.149 0.000 1.136 204 D CA 0.351 54.280 54.000 -0.118 0.000 0.884 204 D CB -0.180 40.575 40.800 -0.074 0.000 0.906 204 D HN 0.162 nan 8.370 nan 0.000 0.520 205 N N 0.016 118.556 118.700 -0.268 0.000 2.170 205 N HA -0.069 4.671 4.740 -0.000 0.000 0.230 205 N C -0.808 174.437 175.510 -0.443 0.000 1.402 205 N CA -0.246 52.649 53.050 -0.258 0.000 0.830 205 N CB 0.301 38.684 38.487 -0.174 0.000 1.259 205 N HN -0.042 nan 8.380 nan 0.000 0.532 206 K N 1.104 121.224 120.400 -0.466 0.000 2.161 206 K HA -0.037 4.283 4.320 -0.000 0.000 0.260 206 K C -0.947 175.583 176.600 -0.116 0.000 1.158 206 K CA 0.404 56.466 56.287 -0.376 0.000 1.172 206 K CB 0.006 32.395 32.500 -0.185 0.000 0.917 206 K HN 0.056 nan 8.250 nan 0.000 0.410 207 D N 3.243 123.761 120.400 0.196 0.000 2.272 207 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 207 D C -0.763 175.640 176.300 0.172 0.000 0.990 207 D CA -0.755 53.354 54.000 0.181 0.000 0.931 207 D CB 0.876 41.711 40.800 0.059 0.000 1.195 207 D HN 0.453 nan 8.370 nan 0.000 0.477 208 F N -0.641 119.196 119.950 -0.189 0.000 2.675 208 F HA 0.656 5.183 4.527 -0.000 0.000 0.324 208 F C -0.934 174.742 175.800 -0.206 0.000 1.106 208 F CA -1.011 56.845 58.000 -0.239 0.000 0.970 208 F CB 1.391 40.110 39.000 -0.468 0.000 1.385 208 F HN 0.190 nan 8.300 nan 0.000 0.489 209 E N 1.661 121.774 120.200 -0.146 0.000 2.210 209 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 209 E C -2.016 174.580 176.600 -0.006 0.000 0.883 209 E CA -1.107 55.172 56.400 -0.201 0.000 0.761 209 E CB 2.285 31.944 29.700 -0.068 0.000 1.156 209 E HN 0.762 nan 8.360 nan 0.000 0.412 210 L N 3.395 124.579 121.223 -0.066 0.000 2.334 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 210 L C -0.818 176.100 176.870 0.080 0.000 1.075 210 L CA 0.156 55.055 54.840 0.098 0.000 0.804 210 L CB 1.335 43.479 42.059 0.142 0.000 1.174 210 L HN 0.658 nan 8.230 nan 0.000 0.438 211 E N 4.494 124.752 120.200 0.096 0.000 2.263 211 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 211 E C -1.638 175.002 176.600 0.066 0.000 0.884 211 E CA -0.475 55.981 56.400 0.095 0.000 0.766 211 E CB 1.422 31.192 29.700 0.116 0.000 1.196 211 E HN 0.643 nan 8.360 nan 0.000 0.416 212 I N 2.132 122.721 120.570 0.031 0.000 2.828 212 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 212 I C -0.538 175.509 176.117 -0.116 0.000 1.101 212 I CA -0.818 60.461 61.300 -0.034 0.000 1.031 212 I CB 2.238 40.182 38.000 -0.093 0.000 1.231 212 I HN 0.545 nan 8.210 nan 0.000 0.427 213 S N 2.888 118.527 115.700 -0.101 0.000 2.579 213 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 213 S C -1.909 172.780 174.600 0.149 0.000 1.141 213 S CA -0.684 57.413 58.200 -0.172 0.000 0.843 213 S CB 2.599 65.529 63.200 -0.449 0.000 1.122 213 S HN 0.802 nan 8.310 nan 0.000 0.468 214 W N -0.591 120.593 121.300 -0.194 0.000 3.025 214 W HA 0.777 5.437 4.660 -0.000 0.000 0.343 214 W C -1.930 174.554 176.519 -0.058 0.000 1.246 214 W CA -2.181 55.123 57.345 -0.068 0.000 1.178 214 W CB 0.653 30.059 29.460 -0.089 0.000 1.463 214 W HN 1.158 nan 8.180 nan 0.000 0.578 215 C N 3.071 122.410 119.300 0.064 0.000 2.781 215 C HA 0.693 5.153 4.460 -0.000 0.000 0.348 215 C C -0.897 174.008 174.990 -0.142 0.000 1.051 215 C CA 0.011 58.991 59.018 -0.064 0.000 1.347 215 C CB -0.059 27.776 27.740 0.159 0.000 1.846 215 C HN 0.720 nan 8.230 nan 0.000 0.473 216 S N 4.086 119.578 115.700 -0.346 0.000 2.502 216 S HA 0.488 4.958 4.470 -0.000 0.000 0.304 216 S C 0.603 175.070 174.600 -0.220 0.000 1.097 216 S CA -0.636 57.397 58.200 -0.278 0.000 1.045 216 S CB 1.330 64.287 63.200 -0.406 0.000 1.019 216 S HN 0.936 nan 8.310 nan 0.000 0.481 217 L N 5.189 126.338 121.223 -0.122 0.000 2.079 217 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 217 L C 1.825 178.631 176.870 -0.105 0.000 1.081 217 L CA 2.568 57.356 54.840 -0.086 0.000 0.752 217 L CB -0.714 41.317 42.059 -0.047 0.000 0.896 217 L HN 0.813 nan 8.230 nan 0.000 0.433 218 S N -1.701 113.924 115.700 -0.125 0.000 2.582 218 S HA 0.458 4.928 4.470 -0.000 0.000 0.249 218 S C 0.990 175.493 174.600 -0.162 0.000 1.072 218 S CA -0.091 58.042 58.200 -0.111 0.000 1.115 218 S CB -0.265 62.889 63.200 -0.076 0.000 0.790 218 S HN 0.431 nan 8.310 nan 0.000 0.459 219 G N 0.691 109.444 108.800 -0.078 0.000 4.008 219 G HA2 0.388 4.348 3.960 -0.000 0.000 0.278 219 G HA3 0.388 4.348 3.960 -0.000 0.000 0.278 219 G C -0.181 174.737 174.900 0.030 0.000 1.021 219 G CA -0.340 44.750 45.100 -0.016 0.000 0.833 219 G HN 0.467 nan 8.290 nan 0.000 0.454 220 L N 0.914 122.134 121.223 -0.005 0.000 2.331 220 L HA 0.472 4.811 4.340 -0.000 0.000 0.275 220 L C -0.083 176.822 176.870 0.058 0.000 1.022 220 L CA -1.309 53.563 54.840 0.054 0.000 0.812 220 L CB 1.868 43.948 42.059 0.035 0.000 1.257 220 L HN 0.136 nan 8.230 nan 0.000 0.435 221 H N 3.890 122.988 119.070 0.047 0.000 2.690 221 H HA 0.337 4.893 4.556 -0.000 0.000 0.314 221 H C -1.290 174.109 175.328 0.118 0.000 1.069 221 H CA 0.035 56.121 56.048 0.063 0.000 1.436 221 H CB 0.775 30.560 29.762 0.039 0.000 1.462 221 H HN 0.557 nan 8.280 nan 0.000 0.511 222 K N 4.480 124.684 120.400 -0.326 0.000 2.477 222 K HA 0.247 4.567 4.320 -0.000 0.000 0.255 222 K C -1.106 175.490 176.600 -0.006 0.000 0.952 222 K CA -0.838 55.449 56.287 -0.001 0.000 0.826 222 K CB 1.873 34.457 32.500 0.141 0.000 1.331 222 K HN 0.201 nan 8.250 nan 0.000 0.437 223 F N 1.064 121.028 119.950 0.023 0.000 2.399 223 F HA 0.161 4.688 4.527 -0.000 0.000 0.342 223 F C 0.490 176.310 175.800 0.034 0.000 1.106 223 F CA -0.668 57.353 58.000 0.036 0.000 1.196 223 F CB 0.991 40.022 39.000 0.051 0.000 1.163 223 F HN 0.055 nan 8.300 nan 0.000 0.547 224 V N 4.468 124.406 119.914 0.039 0.000 2.455 224 V HA 0.240 4.360 4.120 -0.000 0.000 0.273 224 V C -0.056 176.047 176.094 0.016 0.000 1.045 224 V CA -0.403 61.831 62.300 -0.110 0.000 0.976 224 V CB 0.271 31.899 31.823 -0.326 0.000 0.993 224 V HN 0.692 nan 8.190 nan 0.000 0.475 225 K N 2.732 123.147 120.400 0.025 0.000 2.372 225 K HA 0.794 5.114 4.320 -0.000 0.000 0.251 225 K C 0.981 177.586 176.600 0.008 0.000 1.055 225 K CA -0.258 56.050 56.287 0.035 0.000 0.879 225 K CB 1.498 34.035 32.500 0.062 0.000 1.384 225 K HN 0.718 nan 8.250 nan 0.000 0.465 226 G N 1.359 110.164 108.800 0.009 0.000 2.684 226 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.332 226 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.332 226 G C 0.546 175.440 174.900 -0.009 0.000 1.306 226 G CA 1.163 46.264 45.100 0.002 0.000 1.002 226 G HN 0.754 nan 8.290 nan 0.000 0.545 227 D N -0.193 120.203 120.400 -0.007 0.000 2.106 227 D HA -0.086 4.554 4.640 -0.000 0.000 0.191 227 D C 2.517 178.797 176.300 -0.033 0.000 0.997 227 D CA 1.583 55.575 54.000 -0.014 0.000 0.834 227 D CB -0.442 40.356 40.800 -0.005 0.000 0.956 227 D HN 0.294 nan 8.370 nan 0.000 0.448 228 L N 0.316 121.510 121.223 -0.049 0.000 2.079 228 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 228 L C 2.065 178.859 176.870 -0.126 0.000 1.081 228 L CA 1.212 55.989 54.840 -0.105 0.000 0.752 228 L CB -0.576 41.391 42.059 -0.154 0.000 0.896 228 L HN 0.043 nan 8.230 nan 0.000 0.433 229 L N -0.866 120.302 121.223 -0.092 0.000 1.988 229 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 229 L C 2.554 179.401 176.870 -0.038 0.000 1.071 229 L CA 1.960 56.758 54.840 -0.071 0.000 0.744 229 L CB -0.938 41.100 42.059 -0.035 0.000 0.893 229 L HN 0.383 nan 8.230 nan 0.000 0.433 230 Q N 0.183 119.968 119.800 -0.026 0.000 2.096 230 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 230 Q C 2.221 178.212 176.000 -0.015 0.000 0.982 230 Q CA 2.344 58.139 55.803 -0.014 0.000 0.850 230 Q CB -0.442 28.289 28.738 -0.012 0.000 0.901 230 Q HN 0.689 nan 8.270 nan 0.000 0.422 231 E N -1.094 119.091 120.200 -0.024 0.000 2.130 231 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 231 E C 1.601 178.199 176.600 -0.003 0.000 0.998 231 E CA 1.275 57.665 56.400 -0.017 0.000 0.806 231 E CB -0.260 29.418 29.700 -0.037 0.000 0.738 231 E HN 0.447 nan 8.360 nan 0.000 0.459 232 A N 0.944 123.744 122.820 -0.033 0.000 1.970 232 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 232 A C 2.107 179.713 177.584 0.036 0.000 1.170 232 A CA 0.769 52.796 52.037 -0.017 0.000 0.645 232 A CB -0.272 18.681 19.000 -0.079 0.000 0.816 232 A HN 0.301 nan 8.150 nan 0.000 0.447 233 I N 0.967 121.546 120.570 0.015 0.000 2.142 233 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 233 I C 1.858 177.902 176.117 -0.122 0.000 1.078 233 I CA 1.628 62.923 61.300 -0.008 0.000 1.343 233 I CB -1.526 36.492 38.000 0.030 0.000 1.046 233 I HN 0.315 nan 8.210 nan 0.000 0.405 234 D N 0.622 120.992 120.400 -0.050 0.000 2.092 234 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 234 D C 2.114 178.377 176.300 -0.062 0.000 0.994 234 D CA 1.174 55.139 54.000 -0.059 0.000 0.828 234 D CB -0.744 40.047 40.800 -0.015 0.000 0.963 234 D HN 0.283 nan 8.370 nan 0.000 0.450 235 F N 1.648 121.520 119.950 -0.130 0.000 2.184 235 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 235 F C 2.123 177.828 175.800 -0.158 0.000 1.076 235 F CA 1.779 59.709 58.000 -0.116 0.000 1.295 235 F CB -0.001 38.945 39.000 -0.090 0.000 1.026 235 F HN -0.054 nan 8.300 nan 0.000 0.494 236 A N -0.367 122.374 122.820 -0.131 0.000 1.843 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.213 236 A C 2.110 179.401 177.584 -0.488 0.000 1.202 236 A CA 1.058 52.882 52.037 -0.354 0.000 0.607 236 A CB -0.849 17.797 19.000 -0.590 0.000 0.847 236 A HN 0.394 nan 8.150 nan 0.000 0.445 237 Q N -0.113 119.346 119.800 -0.569 0.000 2.268 237 Q HA -0.236 4.104 4.340 -0.000 0.000 0.210 237 Q C 1.989 177.869 176.000 -0.201 0.000 0.988 237 Q CA 2.008 57.608 55.803 -0.339 0.000 0.883 237 Q CB -0.268 28.340 28.738 -0.218 0.000 0.911 237 Q HN 0.793 nan 8.270 nan 0.000 0.430 238 K N 0.710 120.973 120.400 -0.228 0.000 2.044 238 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 238 K C 1.238 177.708 176.600 -0.217 0.000 1.049 238 K CA 0.919 57.087 56.287 -0.199 0.000 0.945 238 K CB 0.167 32.537 32.500 -0.217 0.000 0.724 238 K HN 0.111 nan 8.250 nan 0.000 0.440 239 E N 0.401 120.417 120.200 -0.307 0.000 2.494 239 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 239 E C 1.210 177.726 176.600 -0.141 0.000 1.074 239 E CA 0.031 56.275 56.400 -0.259 0.000 0.867 239 E CB 0.179 29.646 29.700 -0.387 0.000 0.924 239 E HN 0.327 nan 8.360 nan 0.000 0.502 240 I N 0.621 121.127 120.570 -0.107 0.000 3.793 240 I HA 0.000 4.170 4.170 -0.000 0.000 0.315 240 I C -0.068 176.042 176.117 -0.011 0.000 1.275 240 I CA 0.268 61.556 61.300 -0.019 0.000 1.214 240 I CB 0.215 38.242 38.000 0.044 0.000 1.018 240 I HN -0.075 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.675 118.700 -0.041 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667