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 3dy4_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 0.000 175.059 174.900 0.265 0.000 0.946 5 G CA 0.000 45.202 45.100 0.170 0.000 0.502 6 T N -4.076 110.543 114.554 0.109 0.000 2.618 6 T HA 0.624 4.974 4.350 0.000 0.000 0.286 6 T C 1.039 175.665 174.700 -0.123 0.000 1.027 6 T CA 0.521 62.689 62.100 0.113 0.000 1.063 6 T CB 1.277 70.176 68.868 0.051 0.000 1.440 6 T HN 2.574 nan 8.240 nan 0.000 0.505 7 G N -0.492 108.273 108.800 -0.059 0.000 2.136 7 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 7 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 7 G C 0.296 175.116 174.900 -0.133 0.000 0.989 7 G CA 0.458 45.490 45.100 -0.113 0.000 0.682 7 G HN 0.788 nan 8.290 nan 0.000 0.522 8 Y N 1.062 121.340 120.300 -0.036 0.000 2.578 8 Y HA 0.143 4.693 4.550 -0.000 0.000 0.297 8 Y C 2.068 177.984 175.900 0.026 0.000 1.176 8 Y CA 1.067 59.180 58.100 0.022 0.000 1.315 8 Y CB 0.364 38.876 38.460 0.087 0.000 1.031 8 Y HN 0.485 nan 8.280 nan 0.000 0.524 9 D N -1.207 119.227 120.400 0.057 0.000 2.462 9 D HA 0.054 4.694 4.640 0.000 0.000 0.221 9 D C 0.902 177.239 176.300 0.062 0.000 1.173 9 D CA 0.210 54.222 54.000 0.020 0.000 0.831 9 D CB -0.423 40.299 40.800 -0.130 0.000 1.001 9 D HN 0.362 nan 8.370 nan 0.000 0.499 10 L N -0.716 120.531 121.223 0.040 0.000 2.515 10 L HA 0.207 4.547 4.340 0.000 0.000 0.223 10 L C 1.048 177.933 176.870 0.023 0.000 1.079 10 L CA 0.092 54.956 54.840 0.039 0.000 0.857 10 L CB 0.304 42.368 42.059 0.009 0.000 1.050 10 L HN -0.118 nan 8.230 nan 0.000 0.476 11 S N -0.209 115.497 115.700 0.011 0.000 2.509 11 S HA 0.193 4.663 4.470 0.000 0.000 0.297 11 S C 0.694 175.288 174.600 -0.010 0.000 1.118 11 S CA -0.602 57.598 58.200 -0.000 0.000 1.074 11 S CB 1.504 64.700 63.200 -0.007 0.000 1.038 11 S HN 0.145 nan 8.310 nan 0.000 0.498 12 N N 2.392 121.079 118.700 -0.022 0.000 2.142 12 N HA -0.109 4.631 4.740 0.000 0.000 0.186 12 N C 1.438 176.889 175.510 -0.098 0.000 1.023 12 N CA 1.978 54.998 53.050 -0.049 0.000 0.852 12 N CB -0.152 38.312 38.487 -0.039 0.000 0.998 12 N HN 0.534 nan 8.380 nan 0.000 0.424 13 S N -0.655 114.983 115.700 -0.103 0.000 2.660 13 S HA 0.224 4.694 4.470 0.000 0.000 0.227 13 S C 0.153 174.613 174.600 -0.233 0.000 0.948 13 S CA -0.682 57.404 58.200 -0.191 0.000 0.948 13 S CB -0.444 62.651 63.200 -0.175 0.000 0.779 13 S HN -0.007 nan 8.310 nan 0.000 0.487 14 V N 2.603 122.438 119.914 -0.131 0.000 2.498 14 V HA 0.378 4.498 4.120 0.000 0.000 0.279 14 V C -0.223 175.851 176.094 -0.034 0.000 1.048 14 V CA -0.658 61.620 62.300 -0.037 0.000 0.967 14 V CB -0.103 31.774 31.823 0.090 0.000 0.988 14 V HN 0.396 nan 8.190 nan 0.000 0.473 15 F N 3.423 123.430 119.950 0.095 0.000 2.438 15 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 15 F C 1.157 177.006 175.800 0.083 0.000 1.099 15 F CA -0.000 58.031 58.000 0.053 0.000 1.185 15 F CB 1.214 40.225 39.000 0.018 0.000 1.115 15 F HN 0.633 nan 8.300 nan 0.000 0.526 16 S N 3.393 119.220 115.700 0.213 0.000 2.624 16 S HA 0.309 4.779 4.470 0.000 0.000 0.263 16 S C -2.070 172.408 174.600 -0.203 0.000 1.287 16 S CA -1.244 56.920 58.200 -0.061 0.000 0.990 16 S CB 0.935 64.269 63.200 0.224 0.000 0.950 16 S HN 0.391 nan 8.310 nan 0.000 0.561 17 P HA 0.124 nan 4.420 nan 0.000 0.249 17 P C 0.129 177.357 177.300 -0.120 0.000 1.227 17 P CA 0.830 63.772 63.100 -0.264 0.000 0.753 17 P CB -0.663 30.861 31.700 -0.293 0.000 0.966 18 G N -0.926 107.861 108.800 -0.022 0.000 2.588 18 G HA2 0.437 4.397 3.960 0.000 0.000 0.312 18 G HA3 0.437 4.397 3.960 0.000 0.000 0.312 18 G C 1.050 175.937 174.900 -0.023 0.000 1.257 18 G CA -0.039 45.045 45.100 -0.026 0.000 0.994 18 G HN 0.184 nan 8.290 nan 0.000 0.498 19 G N 2.226 111.012 108.800 -0.024 0.000 2.594 19 G HA2 -0.423 3.537 3.960 0.000 0.000 0.249 19 G HA3 -0.423 3.537 3.960 0.000 0.000 0.249 19 G C 1.158 176.141 174.900 0.138 0.000 1.006 19 G CA 1.759 46.875 45.100 0.027 0.000 0.656 19 G HN 1.389 nan 8.290 nan 0.000 0.565 20 K N -3.109 117.339 120.400 0.079 0.000 7.999 20 K HA -0.247 4.073 4.320 0.000 0.000 0.193 20 K C 0.887 177.637 176.600 0.251 0.000 1.577 20 K CA 0.870 57.235 56.287 0.131 0.000 0.930 20 K CB -1.579 30.990 32.500 0.114 0.000 0.385 20 K HN 0.684 nan 8.250 nan 0.000 0.442 21 N N 0.452 119.053 118.700 -0.165 0.000 2.456 21 N HA -0.268 4.472 4.740 0.000 0.000 0.236 21 N C 0.821 176.289 175.510 -0.071 0.000 1.299 21 N CA 1.657 54.650 53.050 -0.096 0.000 0.822 21 N CB -0.502 37.948 38.487 -0.063 0.000 1.240 21 N HN 0.347 nan 8.380 nan 0.000 0.595 22 F N -0.021 119.789 119.950 -0.233 0.000 2.147 22 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 22 F C 2.535 177.910 175.800 -0.708 0.000 1.084 22 F CA 1.398 59.106 58.000 -0.488 0.000 1.268 22 F CB -0.299 38.362 39.000 -0.565 0.000 1.009 22 F HN 0.216 nan 8.300 nan 0.000 0.486 23 Q N 0.120 119.748 119.800 -0.286 0.000 2.135 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 23 Q C 2.597 178.539 176.000 -0.096 0.000 0.981 23 Q CA 1.407 57.097 55.803 -0.188 0.000 0.856 23 Q CB -0.828 27.866 28.738 -0.072 0.000 0.902 23 Q HN 0.336 nan 8.270 nan 0.000 0.425 24 V N 0.904 120.752 119.914 -0.111 0.000 2.358 24 V HA -0.217 3.903 4.120 0.000 0.000 0.246 24 V C 2.094 178.178 176.094 -0.016 0.000 1.047 24 V CA 1.684 63.953 62.300 -0.051 0.000 1.035 24 V CB -0.432 31.347 31.823 -0.073 0.000 0.658 24 V HN 0.374 nan 8.190 nan 0.000 0.452 25 E N -0.716 119.440 120.200 -0.073 0.000 2.110 25 E HA -0.214 4.136 4.350 0.000 0.000 0.193 25 E C 2.193 178.922 176.600 0.215 0.000 0.988 25 E CA 1.428 57.840 56.400 0.020 0.000 0.804 25 E CB -0.156 29.511 29.700 -0.056 0.000 0.745 25 E HN 0.634 nan 8.360 nan 0.000 0.458 26 Y N 0.190 120.541 120.300 0.086 0.000 2.314 26 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 26 Y C 2.283 178.215 175.900 0.054 0.000 1.129 26 Y CA 0.450 58.598 58.100 0.079 0.000 1.201 26 Y CB -1.001 37.509 38.460 0.083 0.000 0.999 26 Y HN 0.030 nan 8.280 nan 0.000 0.541 27 A N -0.133 122.806 122.820 0.197 0.000 1.902 27 A HA -0.129 4.191 4.320 0.000 0.000 0.217 27 A C 2.508 180.159 177.584 0.113 0.000 1.181 27 A CA 1.857 53.968 52.037 0.123 0.000 0.623 27 A CB -1.146 17.905 19.000 0.084 0.000 0.818 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 V N 0.695 120.676 119.914 0.112 0.000 2.380 28 V HA -0.300 3.820 4.120 0.000 0.000 0.251 28 V C 2.538 178.692 176.094 0.099 0.000 1.063 28 V CA 2.242 64.602 62.300 0.100 0.000 1.055 28 V CB -0.676 31.202 31.823 0.092 0.000 0.657 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 K N 0.525 120.994 120.400 0.115 0.000 2.032 29 K HA -0.153 4.167 4.320 0.000 0.000 0.209 29 K C 2.321 178.963 176.600 0.069 0.000 1.048 29 K CA 1.759 58.099 56.287 0.088 0.000 0.927 29 K CB -0.968 31.582 32.500 0.083 0.000 0.712 29 K HN 0.505 nan 8.250 nan 0.000 0.441 30 A N 1.102 123.966 122.820 0.073 0.000 1.978 30 A HA -0.128 4.192 4.320 0.000 0.000 0.220 30 A C 2.528 180.152 177.584 0.068 0.000 1.170 30 A CA 1.678 53.752 52.037 0.062 0.000 0.636 30 A CB -0.597 18.440 19.000 0.061 0.000 0.810 30 A HN 0.077 nan 8.150 nan 0.000 0.448 31 V N 0.297 120.258 119.914 0.078 0.000 2.270 31 V HA -0.261 3.859 4.120 0.000 0.000 0.245 31 V C 2.307 178.445 176.094 0.073 0.000 1.043 31 V CA 2.168 64.518 62.300 0.083 0.000 1.014 31 V CB -1.002 30.874 31.823 0.090 0.000 0.645 31 V HN 0.671 nan 8.190 nan 0.000 0.447 32 E N 0.460 120.699 120.200 0.066 0.000 2.209 32 E HA -0.231 4.119 4.350 0.000 0.000 0.196 32 E C 1.885 178.511 176.600 0.044 0.000 0.993 32 E CA 1.083 57.515 56.400 0.054 0.000 0.819 32 E CB -0.330 29.401 29.700 0.052 0.000 0.745 32 E HN 0.580 nan 8.360 nan 0.000 0.477 33 N N 1.068 119.795 118.700 0.045 0.000 2.467 33 N HA -0.039 4.701 4.740 0.000 0.000 0.184 33 N C 0.557 176.091 175.510 0.040 0.000 1.106 33 N CA 0.157 53.228 53.050 0.035 0.000 0.892 33 N CB 0.299 38.805 38.487 0.032 0.000 0.969 33 N HN 0.039 nan 8.380 nan 0.000 0.454 34 G N -0.459 108.372 108.800 0.053 0.000 2.557 34 G HA2 0.168 4.128 3.960 0.000 0.000 0.292 34 G HA3 0.168 4.128 3.960 0.000 0.000 0.292 34 G C -0.272 174.659 174.900 0.052 0.000 1.237 34 G CA -0.259 44.878 45.100 0.062 0.000 0.978 34 G HN 0.041 nan 8.290 nan 0.000 0.498 35 T N -0.508 114.080 114.554 0.057 0.000 2.855 35 T HA 0.294 4.644 4.350 0.000 0.000 0.322 35 T C 0.833 175.555 174.700 0.037 0.000 1.088 35 T CA 0.512 62.638 62.100 0.043 0.000 1.104 35 T CB 0.606 69.505 68.868 0.051 0.000 0.996 35 T HN 0.580 nan 8.240 nan 0.000 0.549 36 T N 1.800 116.363 114.554 0.014 0.000 2.889 36 T HA 0.546 4.896 4.350 0.000 0.000 0.291 36 T C -0.543 174.170 174.700 0.021 0.000 0.995 36 T CA -0.608 61.500 62.100 0.013 0.000 1.092 36 T CB 0.150 69.011 68.868 -0.012 0.000 0.954 36 T HN 0.711 nan 8.240 nan 0.000 0.506 37 S N 3.844 119.565 115.700 0.036 0.000 2.533 37 S HA 0.744 5.214 4.470 0.000 0.000 0.271 37 S C -1.127 173.507 174.600 0.057 0.000 1.143 37 S CA -0.925 57.305 58.200 0.050 0.000 0.891 37 S CB 1.152 64.382 63.200 0.050 0.000 1.105 37 S HN 0.874 nan 8.310 nan 0.000 0.468 38 I N -1.681 118.934 120.570 0.074 0.000 3.264 38 I HA 1.044 5.214 4.170 0.000 0.000 0.315 38 I C -0.046 176.122 176.117 0.085 0.000 1.154 38 I CA -1.199 60.138 61.300 0.061 0.000 0.962 38 I CB 1.233 39.255 38.000 0.037 0.000 1.265 38 I HN 1.060 nan 8.210 nan 0.000 0.463 39 G N 1.707 110.517 108.800 0.016 0.000 2.740 39 G HA2 0.744 4.704 3.960 0.000 0.000 0.296 39 G HA3 0.744 4.704 3.960 0.000 0.000 0.296 39 G C -1.538 173.294 174.900 -0.114 0.000 1.439 39 G CA -0.578 44.474 45.100 -0.079 0.000 1.066 39 G HN 0.639 nan 8.290 nan 0.000 0.527 40 I N 1.374 121.838 120.570 -0.177 0.000 2.436 40 I HA 0.373 4.543 4.170 0.000 0.000 0.289 40 I C -0.007 176.019 176.117 -0.151 0.000 1.010 40 I CA -0.868 60.363 61.300 -0.114 0.000 1.098 40 I CB 2.469 40.426 38.000 -0.072 0.000 1.266 40 I HN 0.331 nan 8.210 nan 0.000 0.434 41 K N 6.777 127.113 120.400 -0.107 0.000 2.284 41 K HA 0.402 4.722 4.320 0.000 0.000 0.287 41 K C -0.178 176.374 176.600 -0.080 0.000 1.081 41 K CA -0.497 55.725 56.287 -0.108 0.000 0.910 41 K CB 0.717 33.162 32.500 -0.092 0.000 1.088 41 K HN 0.883 nan 8.250 nan 0.000 0.478 42 C N 1.897 121.152 119.300 -0.075 0.000 2.464 42 C HA 0.311 4.771 4.460 0.000 0.000 0.398 42 C C 1.600 176.555 174.990 -0.058 0.000 1.451 42 C CA -0.552 58.435 59.018 -0.051 0.000 1.986 42 C CB 0.064 27.788 27.740 -0.026 0.000 2.004 42 C HN 1.007 nan 8.230 nan 0.000 0.530 43 N N 0.393 119.064 118.700 -0.048 0.000 2.573 43 N HA -0.094 4.646 4.740 0.000 0.000 0.187 43 N C 0.155 175.629 175.510 -0.059 0.000 1.107 43 N CA 1.166 54.185 53.050 -0.052 0.000 0.918 43 N CB -0.272 38.190 38.487 -0.041 0.000 0.966 43 N HN 0.920 nan 8.380 nan 0.000 0.448 44 D N -1.287 119.075 120.400 -0.063 0.000 2.969 44 D HA 0.226 4.866 4.640 0.000 0.000 0.317 44 D C 0.170 176.423 176.300 -0.079 0.000 1.650 44 D CA -0.349 53.610 54.000 -0.069 0.000 0.789 44 D CB 0.294 41.053 40.800 -0.068 0.000 1.277 44 D HN 0.265 nan 8.370 nan 0.000 0.463 45 G N -0.623 108.133 108.800 -0.074 0.000 2.336 45 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 45 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 45 G C -1.629 173.226 174.900 -0.074 0.000 1.269 45 G CA -0.027 45.032 45.100 -0.068 0.000 0.873 45 G HN 0.811 nan 8.290 nan 0.000 0.494 46 V N -2.934 116.929 119.914 -0.084 0.000 3.049 46 V HA 0.909 5.029 4.120 0.000 0.000 0.309 46 V C -0.763 175.164 176.094 -0.278 0.000 1.148 46 V CA -1.035 61.132 62.300 -0.221 0.000 0.990 46 V CB 1.438 33.065 31.823 -0.326 0.000 1.039 46 V HN 1.118 nan 8.190 nan 0.000 0.430 47 V N 2.936 122.609 119.914 -0.402 0.000 2.604 47 V HA 0.690 4.810 4.120 0.000 0.000 0.305 47 V C -0.909 174.877 176.094 -0.513 0.000 1.043 47 V CA -0.271 61.864 62.300 -0.274 0.000 0.888 47 V CB 1.689 33.468 31.823 -0.074 0.000 0.995 47 V HN 0.807 nan 8.190 nan 0.000 0.429 48 F N 2.243 122.224 119.950 0.052 0.000 2.532 48 F HA 0.888 5.415 4.527 0.000 0.000 0.321 48 F C 0.315 176.128 175.800 0.020 0.000 1.089 48 F CA -0.551 57.470 58.000 0.035 0.000 0.926 48 F CB 2.219 41.247 39.000 0.047 0.000 1.168 48 F HN 0.626 nan 8.300 nan 0.000 0.459 49 A N 1.762 124.702 122.820 0.201 0.000 2.572 49 A HA 0.875 5.195 4.320 0.000 0.000 0.295 49 A C -1.938 175.717 177.584 0.118 0.000 1.072 49 A CA -0.841 51.278 52.037 0.137 0.000 0.691 49 A CB 2.037 21.097 19.000 0.100 0.000 1.291 49 A HN 0.749 nan 8.150 nan 0.000 0.404 50 V N 0.475 120.452 119.914 0.105 0.000 3.120 50 V HA 0.536 4.656 4.120 0.000 0.000 0.303 50 V C -0.819 175.325 176.094 0.084 0.000 1.238 50 V CA -0.528 61.818 62.300 0.076 0.000 1.008 50 V CB 1.968 33.822 31.823 0.052 0.000 1.064 50 V HN 1.074 nan 8.190 nan 0.000 0.434 51 E N 4.020 124.250 120.200 0.049 0.000 2.229 51 E HA 0.378 4.728 4.350 0.000 0.000 0.283 51 E C -0.895 175.761 176.600 0.093 0.000 1.030 51 E CA -0.462 55.965 56.400 0.044 0.000 0.836 51 E CB 0.882 30.536 29.700 -0.077 0.000 1.068 51 E HN 0.542 nan 8.360 nan 0.000 0.401 52 K N 5.278 125.776 120.400 0.163 0.000 2.464 52 K HA 0.302 4.622 4.320 0.000 0.000 0.252 52 K C -0.570 176.111 176.600 0.135 0.000 1.000 52 K CA -0.482 55.874 56.287 0.114 0.000 0.951 52 K CB 1.074 33.620 32.500 0.077 0.000 1.183 52 K HN 0.501 nan 8.250 nan 0.000 0.445 53 L N 4.264 125.557 121.223 0.117 0.000 2.455 53 L HA 0.173 4.513 4.340 0.000 0.000 0.272 53 L C 0.471 177.394 176.870 0.088 0.000 1.174 53 L CA -0.190 54.728 54.840 0.129 0.000 0.869 53 L CB 0.389 42.514 42.059 0.111 0.000 1.130 53 L HN 0.479 nan 8.230 nan 0.000 0.474 54 I N 3.481 124.102 120.570 0.085 0.000 2.224 54 I HA 0.009 4.179 4.170 0.000 0.000 0.293 54 I C 1.270 177.416 176.117 0.048 0.000 1.155 54 I CA 0.003 61.331 61.300 0.047 0.000 1.297 54 I CB 0.337 38.351 38.000 0.024 0.000 1.487 54 I HN 0.714 nan 8.210 nan 0.000 0.564 55 T N 2.383 116.963 114.554 0.044 0.000 2.869 55 T HA -0.116 4.234 4.350 0.000 0.000 0.270 55 T C 0.885 175.603 174.700 0.029 0.000 1.082 55 T CA 1.392 63.514 62.100 0.038 0.000 1.123 55 T CB -0.118 68.770 68.868 0.033 0.000 0.856 55 T HN 0.738 nan 8.240 nan 0.000 0.499 56 S N -1.369 114.345 115.700 0.023 0.000 2.622 56 S HA 0.307 4.777 4.470 0.000 0.000 0.275 56 S C 0.027 174.633 174.600 0.010 0.000 1.112 56 S CA -0.964 57.246 58.200 0.017 0.000 0.837 56 S CB 1.054 64.263 63.200 0.015 0.000 1.082 56 S HN -0.189 nan 8.310 nan 0.000 0.456 57 K N 1.120 121.524 120.400 0.007 0.000 2.211 57 K HA 0.023 4.343 4.320 0.000 0.000 0.204 57 K C 1.754 178.354 176.600 0.001 0.000 1.047 57 K CA 1.361 57.649 56.287 0.002 0.000 0.935 57 K CB -0.816 31.685 32.500 0.002 0.000 0.728 57 K HN 0.680 nan 8.250 nan 0.000 0.452 58 L N 0.587 121.812 121.223 0.004 0.000 2.265 58 L HA -0.138 4.202 4.340 0.000 0.000 0.215 58 L C 0.566 177.437 176.870 0.002 0.000 1.117 58 L CA 0.083 54.925 54.840 0.003 0.000 0.782 58 L CB -0.352 41.710 42.059 0.005 0.000 0.914 58 L HN 0.011 nan 8.230 nan 0.000 0.441 59 L N 0.322 121.547 121.223 0.003 0.000 2.418 59 L HA 0.048 4.388 4.340 0.000 0.000 0.274 59 L C 0.098 176.965 176.870 -0.005 0.000 1.135 59 L CA 0.443 55.284 54.840 0.002 0.000 0.870 59 L CB 0.824 42.886 42.059 0.005 0.000 1.154 59 L HN -0.231 nan 8.230 nan 0.000 0.462 60 V N 6.939 126.850 119.914 -0.006 0.000 2.493 60 V HA 0.068 4.188 4.120 0.000 0.000 0.292 60 V C -1.796 174.288 176.094 -0.017 0.000 1.016 60 V CA -1.212 61.081 62.300 -0.012 0.000 1.097 60 V CB 0.084 31.899 31.823 -0.012 0.000 0.947 60 V HN 0.674 nan 8.190 nan 0.000 0.479 61 P HA 0.101 nan 4.420 nan 0.000 0.268 61 P C 0.349 177.629 177.300 -0.033 0.000 1.205 61 P CA 0.133 63.215 63.100 -0.030 0.000 0.771 61 P CB 0.340 32.020 31.700 -0.034 0.000 0.858 62 Q N 0.335 120.112 119.800 -0.037 0.000 2.305 62 Q HA -0.249 4.091 4.340 0.000 0.000 0.203 62 Q C 0.978 176.946 176.000 -0.054 0.000 0.663 62 Q CA 1.374 57.150 55.803 -0.045 0.000 1.389 62 Q CB -1.488 27.222 28.738 -0.047 0.000 1.566 62 Q HN 0.552 nan 8.270 nan 0.000 0.755 63 K N 0.590 120.966 120.400 -0.040 0.000 2.262 63 K HA 0.114 4.434 4.320 0.000 0.000 0.200 63 K C 0.639 177.218 176.600 -0.035 0.000 1.049 63 K CA 0.303 56.566 56.287 -0.040 0.000 0.979 63 K CB 0.231 32.715 32.500 -0.027 0.000 0.773 63 K HN 0.275 nan 8.250 nan 0.000 0.474 64 N N 2.180 120.868 118.700 -0.021 0.000 3.229 64 N HA 0.064 4.804 4.740 0.000 0.000 0.275 64 N C -0.574 174.931 175.510 -0.008 0.000 1.225 64 N CA -0.041 53.005 53.050 -0.007 0.000 1.119 64 N CB 0.865 39.358 38.487 0.009 0.000 1.392 64 N HN -0.202 nan 8.380 nan 0.000 0.520 65 V N 1.634 121.527 119.914 -0.036 0.000 2.617 65 V HA -0.086 4.035 4.120 0.000 0.000 0.304 65 V C 1.546 177.649 176.094 0.015 0.000 1.040 65 V CA 0.631 62.907 62.300 -0.040 0.000 1.149 65 V CB 0.907 32.644 31.823 -0.143 0.000 0.914 65 V HN 0.426 nan 8.190 nan 0.000 0.487 66 K N 3.389 123.813 120.400 0.040 0.000 2.262 66 K HA 0.324 4.644 4.320 0.000 0.000 0.200 66 K C 0.525 177.096 176.600 -0.048 0.000 1.058 66 K CA 0.189 56.471 56.287 -0.008 0.000 0.974 66 K CB 0.272 32.749 32.500 -0.038 0.000 0.910 66 K HN 0.517 nan 8.250 nan 0.000 0.484 67 I N 2.757 123.376 120.570 0.081 0.000 2.618 67 I HA -0.072 4.098 4.170 0.000 0.000 0.284 67 I C 0.071 176.276 176.117 0.146 0.000 1.146 67 I CA 0.498 61.833 61.300 0.058 0.000 1.425 67 I CB 0.513 38.601 38.000 0.146 0.000 1.383 67 I HN 0.179 nan 8.210 nan 0.000 0.562 68 Q N 4.342 124.111 119.800 -0.051 0.000 2.348 68 Q HA 0.610 4.950 4.340 0.000 0.000 0.271 68 Q C -1.074 174.769 176.000 -0.260 0.000 1.067 68 Q CA -0.776 55.006 55.803 -0.033 0.000 0.839 68 Q CB 3.325 32.073 28.738 0.015 0.000 1.354 68 Q HN 0.507 nan 8.270 nan 0.000 0.447 69 V N 1.767 121.540 119.914 -0.236 0.000 2.630 69 V HA 0.560 4.680 4.120 0.000 0.000 0.305 69 V C -1.111 174.827 176.094 -0.259 0.000 1.046 69 V CA -0.506 61.545 62.300 -0.415 0.000 0.934 69 V CB 1.855 33.505 31.823 -0.288 0.000 1.003 69 V HN 0.543 nan 8.190 nan 0.000 0.451 70 V N 6.360 126.067 119.914 -0.344 0.000 2.448 70 V HA 0.477 4.597 4.120 0.000 0.000 0.295 70 V C 0.263 176.178 176.094 -0.297 0.000 1.025 70 V CA 0.511 62.618 62.300 -0.322 0.000 0.859 70 V CB 0.910 32.416 31.823 -0.528 0.000 0.988 70 V HN 1.238 nan 8.190 nan 0.000 0.431 71 D N 3.549 123.860 120.400 -0.148 0.000 3.798 71 D HA -0.261 4.379 4.640 0.000 0.000 0.150 71 D C 1.212 177.516 176.300 0.008 0.000 0.953 71 D CA 2.163 56.142 54.000 -0.036 0.000 1.089 71 D CB -0.248 40.576 40.800 0.040 0.000 0.535 71 D HN 0.606 nan 8.370 nan 0.000 0.563 72 R N -1.773 118.797 120.500 0.116 0.000 2.513 72 R HA 0.190 4.530 4.340 0.000 0.000 0.245 72 R C 0.926 177.327 176.300 0.168 0.000 0.908 72 R CA 0.642 56.811 56.100 0.115 0.000 1.023 72 R CB 0.336 30.692 30.300 0.094 0.000 1.338 72 R HN 0.553 nan 8.270 nan 0.000 0.575 73 H N -1.043 118.002 119.070 -0.042 0.000 2.755 73 H HA 0.315 4.871 4.556 0.000 0.000 0.273 73 H C 0.210 175.525 175.328 -0.023 0.000 1.055 73 H CA -0.176 55.865 56.048 -0.011 0.000 1.191 73 H CB 0.554 30.303 29.762 -0.021 0.000 1.536 73 H HN -0.023 nan 8.280 nan 0.000 0.529 74 I N 1.308 121.598 120.570 -0.467 0.000 2.493 74 I HA 0.527 4.697 4.170 0.000 0.000 0.298 74 I C 0.213 176.057 176.117 -0.454 0.000 0.998 74 I CA -0.957 60.051 61.300 -0.487 0.000 1.137 74 I CB 2.218 39.699 38.000 -0.865 0.000 1.310 74 I HN 0.176 nan 8.210 nan 0.000 0.445 75 G N 3.931 112.507 108.800 -0.372 0.000 2.513 75 G HA2 0.602 4.562 3.960 0.000 0.000 0.317 75 G HA3 0.602 4.562 3.960 0.000 0.000 0.317 75 G C -1.414 172.991 174.900 -0.825 0.000 1.277 75 G CA -0.246 44.387 45.100 -0.779 0.000 0.955 75 G HN 0.668 nan 8.290 nan 0.000 0.484 76 C N 0.909 119.826 119.300 -0.639 0.000 2.547 76 C HA 0.818 5.278 4.460 0.000 0.000 0.313 76 C C -0.228 174.572 174.990 -0.317 0.000 1.191 76 C CA -0.685 58.142 59.018 -0.318 0.000 1.474 76 C CB 0.984 28.687 27.740 -0.061 0.000 2.081 76 C HN 0.656 nan 8.230 nan 0.000 0.476 77 V N 4.046 123.840 119.914 -0.201 0.000 2.971 77 V HA 0.867 4.987 4.120 0.000 0.000 0.309 77 V C -1.814 174.214 176.094 -0.110 0.000 1.130 77 V CA -0.339 61.793 62.300 -0.280 0.000 0.964 77 V CB 2.202 33.961 31.823 -0.107 0.000 1.029 77 V HN 0.934 nan 8.190 nan 0.000 0.427 78 Y N 1.713 122.051 120.300 0.062 0.000 2.625 78 Y HA 0.869 5.419 4.550 -0.000 0.000 0.338 78 Y C -0.538 175.403 175.900 0.067 0.000 1.123 78 Y CA -1.290 56.851 58.100 0.068 0.000 1.046 78 Y CB 1.536 40.032 38.460 0.059 0.000 1.299 78 Y HN 0.395 nan 8.280 nan 0.000 0.464 79 S N 0.478 116.345 115.700 0.279 0.000 2.513 79 S HA 0.884 5.354 4.470 0.000 0.000 0.299 79 S C 0.167 174.880 174.600 0.189 0.000 1.087 79 S CA -0.087 58.228 58.200 0.192 0.000 1.012 79 S CB 1.333 64.605 63.200 0.120 0.000 1.044 79 S HN 1.615 nan 8.310 nan 0.000 0.485 80 G N 1.462 110.358 108.800 0.160 0.000 2.250 80 G HA2 -0.057 3.903 3.960 0.000 0.000 0.189 80 G HA3 -0.057 3.903 3.960 0.000 0.000 0.189 80 G C -1.499 173.472 174.900 0.119 0.000 1.298 80 G CA -1.092 44.082 45.100 0.123 0.000 1.246 80 G HN 0.659 nan 8.290 nan 0.000 0.513 81 L N 2.377 123.653 121.223 0.089 0.000 2.433 81 L HA 0.202 4.542 4.340 0.000 0.000 0.284 81 L C 1.923 178.836 176.870 0.072 0.000 1.120 81 L CA -0.899 53.981 54.840 0.068 0.000 0.879 81 L CB 0.347 42.428 42.059 0.036 0.000 1.232 81 L HN 0.432 nan 8.230 nan 0.000 0.454 82 I N 4.740 125.386 120.570 0.126 0.000 2.087 82 I HA -0.185 3.985 4.170 0.000 0.000 0.240 82 I C -0.005 176.165 176.117 0.088 0.000 1.054 82 I CA 1.357 62.773 61.300 0.194 0.000 1.311 82 I CB -2.017 36.105 38.000 0.204 0.000 1.024 82 I HN 0.446 nan 8.210 nan 0.000 0.402 83 P HA -0.147 nan 4.420 nan 0.000 0.216 83 P C 1.151 178.471 177.300 0.033 0.000 1.150 83 P CA 1.546 64.675 63.100 0.048 0.000 0.843 83 P CB -0.006 31.711 31.700 0.029 0.000 0.787 84 D N -1.331 119.075 120.400 0.009 0.000 2.178 84 D HA -0.077 4.563 4.640 0.000 0.000 0.202 84 D C 2.197 178.507 176.300 0.018 0.000 0.974 84 D CA 1.482 55.522 54.000 0.066 0.000 0.841 84 D CB -1.005 39.833 40.800 0.063 0.000 0.953 84 D HN 0.136 nan 8.370 nan 0.000 0.478 85 G N 0.353 108.950 108.800 -0.338 0.000 2.404 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 85 G C 1.703 176.254 174.900 -0.583 0.000 1.174 85 G CA 0.235 44.672 45.100 -1.105 0.000 0.780 85 G HN 0.186 nan 8.290 nan 0.000 0.537 86 R N -0.579 119.830 120.500 -0.153 0.000 2.080 86 R HA -0.133 4.207 4.340 0.000 0.000 0.236 86 R C 2.332 178.665 176.300 0.055 0.000 1.137 86 R CA 1.602 57.739 56.100 0.062 0.000 0.943 86 R CB -0.686 29.684 30.300 0.117 0.000 0.846 86 R HN 0.526 nan 8.270 nan 0.000 0.431 87 H N 0.918 119.997 119.070 0.015 0.000 2.289 87 H HA -0.196 4.360 4.556 -0.000 0.000 0.294 87 H C 1.874 177.256 175.328 0.091 0.000 1.095 87 H CA 2.062 58.164 56.048 0.089 0.000 1.256 87 H CB -0.334 29.525 29.762 0.162 0.000 1.359 87 H HN 0.093 nan 8.280 nan 0.000 0.487 88 L N -0.198 121.007 121.223 -0.031 0.000 2.046 88 L HA -0.118 4.222 4.340 0.000 0.000 0.208 88 L C 2.450 179.172 176.870 -0.247 0.000 1.077 88 L CA 1.390 56.084 54.840 -0.243 0.000 0.747 88 L CB -0.774 41.035 42.059 -0.417 0.000 0.896 88 L HN 0.279 nan 8.230 nan 0.000 0.432 89 V N -0.068 119.762 119.914 -0.140 0.000 2.358 89 V HA -0.302 3.818 4.120 0.000 0.000 0.246 89 V C 2.234 178.273 176.094 -0.092 0.000 1.047 89 V CA 2.102 64.360 62.300 -0.070 0.000 1.035 89 V CB -0.859 30.987 31.823 0.038 0.000 0.658 89 V HN 0.568 nan 8.190 nan 0.000 0.452 90 N N -0.010 118.631 118.700 -0.098 0.000 2.069 90 N HA -0.262 4.478 4.740 0.000 0.000 0.191 90 N C 2.022 177.429 175.510 -0.172 0.000 1.031 90 N CA 1.420 54.411 53.050 -0.099 0.000 0.852 90 N CB -0.191 38.256 38.487 -0.067 0.000 1.018 90 N HN 0.265 nan 8.380 nan 0.000 0.423 91 R N 0.990 121.308 120.500 -0.304 0.000 2.096 91 R HA -0.033 4.307 4.340 0.000 0.000 0.235 91 R C 2.069 178.160 176.300 -0.348 0.000 1.127 91 R CA 1.550 57.382 56.100 -0.447 0.000 0.968 91 R CB -0.874 28.904 30.300 -0.870 0.000 0.861 91 R HN 0.234 nan 8.270 nan 0.000 0.440 92 G N -0.075 108.569 108.800 -0.260 0.000 2.402 92 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 92 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 92 G C 1.409 176.345 174.900 0.061 0.000 1.162 92 G CA 0.667 45.723 45.100 -0.074 0.000 0.777 92 G HN 0.335 nan 8.290 nan 0.000 0.539 93 R N 0.406 120.892 120.500 -0.024 0.000 2.081 93 R HA -0.022 4.318 4.340 0.000 0.000 0.235 93 R C 2.571 178.856 176.300 -0.026 0.000 1.131 93 R CA 1.501 57.583 56.100 -0.030 0.000 0.960 93 R CB -0.258 30.017 30.300 -0.042 0.000 0.856 93 R HN 0.468 nan 8.270 nan 0.000 0.436 94 E N 0.257 120.421 120.200 -0.059 0.000 2.051 94 E HA -0.223 4.127 4.350 0.000 0.000 0.192 94 E C 1.925 178.504 176.600 -0.035 0.000 0.991 94 E CA 1.092 57.459 56.400 -0.056 0.000 0.799 94 E CB -0.003 29.640 29.700 -0.095 0.000 0.748 94 E HN 0.201 nan 8.360 nan 0.000 0.449 95 E N 0.691 120.854 120.200 -0.063 0.000 2.085 95 E HA -0.189 4.161 4.350 0.000 0.000 0.194 95 E C 1.819 178.468 176.600 0.082 0.000 0.994 95 E CA 1.429 57.813 56.400 -0.027 0.000 0.801 95 E CB -0.162 29.463 29.700 -0.123 0.000 0.743 95 E HN 0.275 nan 8.360 nan 0.000 0.453 96 A N 0.225 123.104 122.820 0.098 0.000 1.929 96 A HA 0.072 4.392 4.320 0.000 0.000 0.216 96 A C 2.346 180.007 177.584 0.129 0.000 1.176 96 A CA 1.602 53.703 52.037 0.107 0.000 0.628 96 A CB -0.740 18.268 19.000 0.013 0.000 0.816 96 A HN 0.334 nan 8.150 nan 0.000 0.444 97 A N -0.000 122.863 122.820 0.072 0.000 1.877 97 A HA -0.116 4.204 4.320 0.000 0.000 0.216 97 A C 2.535 180.156 177.584 0.062 0.000 1.186 97 A CA 2.336 54.407 52.037 0.056 0.000 0.620 97 A CB -1.092 17.920 19.000 0.020 0.000 0.822 97 A HN 0.839 nan 8.150 nan 0.000 0.443 98 S N -1.049 114.682 115.700 0.053 0.000 2.359 98 S HA -0.246 4.224 4.470 0.000 0.000 0.223 98 S C 1.882 176.497 174.600 0.025 0.000 1.039 98 S CA 1.907 60.119 58.200 0.020 0.000 1.042 98 S CB -0.695 62.514 63.200 0.015 0.000 0.915 98 S HN 0.610 nan 8.310 nan 0.000 0.439 99 F N 2.539 122.474 119.950 -0.026 0.000 2.091 99 F HA -0.061 4.466 4.527 0.000 0.000 0.299 99 F C 2.457 178.264 175.800 0.012 0.000 1.103 99 F CA 2.287 60.301 58.000 0.023 0.000 1.228 99 F CB -0.538 38.546 39.000 0.139 0.000 0.984 99 F HN 0.275 nan 8.300 nan 0.000 0.477 100 K N 0.619 121.226 120.400 0.344 0.000 2.057 100 K HA -0.247 4.073 4.320 0.000 0.000 0.206 100 K C 2.363 178.976 176.600 0.023 0.000 1.050 100 K CA 1.595 58.013 56.287 0.219 0.000 0.935 100 K CB -0.342 32.262 32.500 0.175 0.000 0.715 100 K HN 0.274 nan 8.250 nan 0.000 0.439 101 K N 0.490 120.874 120.400 -0.026 0.000 2.113 101 K HA -0.184 4.136 4.320 0.000 0.000 0.208 101 K C 2.078 178.580 176.600 -0.163 0.000 1.047 101 K CA 1.424 57.665 56.287 -0.076 0.000 0.928 101 K CB -0.049 32.408 32.500 -0.071 0.000 0.716 101 K HN 0.170 nan 8.250 nan 0.000 0.446 102 L N -0.447 120.577 121.223 -0.331 0.000 2.253 102 L HA 0.027 4.367 4.340 0.000 0.000 0.205 102 L C 1.107 177.683 176.870 -0.490 0.000 1.078 102 L CA 1.218 55.752 54.840 -0.509 0.000 0.805 102 L CB 0.034 41.591 42.059 -0.837 0.000 0.963 102 L HN 0.121 nan 8.230 nan 0.000 0.459 103 Y N -0.935 119.215 120.300 -0.250 0.000 2.458 103 Y HA 0.233 4.783 4.550 0.000 0.000 0.256 103 Y C 1.767 177.608 175.900 -0.098 0.000 1.159 103 Y CA -0.097 57.858 58.100 -0.243 0.000 1.261 103 Y CB 0.019 38.168 38.460 -0.518 0.000 1.119 103 Y HN 0.144 nan 8.280 nan 0.000 0.524 104 K N 0.045 120.478 120.400 0.054 0.000 5.503 104 K HA -0.273 4.047 4.320 0.000 0.000 0.447 104 K C 0.522 177.183 176.600 0.102 0.000 0.396 104 K CA 2.088 58.412 56.287 0.061 0.000 1.904 104 K CB -1.863 30.664 32.500 0.044 0.000 0.786 104 K HN 0.322 nan 8.250 nan 0.000 0.639 105 T N 3.375 118.019 114.554 0.150 0.000 2.888 105 T HA 0.348 4.698 4.350 0.000 0.000 0.301 105 T C -2.494 172.342 174.700 0.227 0.000 1.001 105 T CA -1.328 60.865 62.100 0.155 0.000 1.147 105 T CB 0.657 69.621 68.868 0.161 0.000 0.931 105 T HN 0.260 nan 8.240 nan 0.000 0.541 106 P HA 0.101 nan 4.420 nan 0.000 0.266 106 P C 0.448 177.764 177.300 0.027 0.000 1.195 106 P CA -0.327 62.777 63.100 0.006 0.000 0.768 106 P CB 0.323 31.846 31.700 -0.294 0.000 0.838 107 I N 4.595 125.163 120.570 -0.003 0.000 2.821 107 I HA -0.048 4.122 4.170 0.000 0.000 0.294 107 I C -1.969 174.059 176.117 -0.149 0.000 1.210 107 I CA -1.409 59.620 61.300 -0.452 0.000 1.430 107 I CB 0.246 37.915 38.000 -0.552 0.000 1.356 107 I HN 0.242 nan 8.210 nan 0.000 0.563 108 P HA 0.003 nan 4.420 nan 0.000 0.269 108 P C 0.763 178.022 177.300 -0.067 0.000 1.215 108 P CA -0.291 62.765 63.100 -0.074 0.000 0.780 108 P CB 0.512 32.167 31.700 -0.075 0.000 0.898 109 I N 3.535 124.084 120.570 -0.036 0.000 2.226 109 I HA -0.124 4.046 4.170 0.000 0.000 0.245 109 I C -0.819 175.295 176.117 -0.005 0.000 1.100 109 I CA 1.837 63.158 61.300 0.035 0.000 1.374 109 I CB -2.895 35.188 38.000 0.138 0.000 1.057 109 I HN 0.353 nan 8.210 nan 0.000 0.413 110 P HA -0.097 nan 4.420 nan 0.000 0.215 110 P C 1.791 179.009 177.300 -0.137 0.000 1.153 110 P CA 2.010 65.056 63.100 -0.091 0.000 0.853 110 P CB 0.006 31.707 31.700 0.003 0.000 0.788 111 A N -1.130 121.628 122.820 -0.104 0.000 1.940 111 A HA -0.220 4.100 4.320 0.000 0.000 0.219 111 A C 2.115 179.608 177.584 -0.152 0.000 1.176 111 A CA 1.459 53.428 52.037 -0.113 0.000 0.631 111 A CB -1.873 17.020 19.000 -0.180 0.000 0.814 111 A HN 0.150 nan 8.150 nan 0.000 0.446 112 F N 0.982 120.745 119.950 -0.312 0.000 2.134 112 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 112 F C 2.492 178.039 175.800 -0.422 0.000 1.097 112 F CA 0.913 58.708 58.000 -0.343 0.000 1.264 112 F CB -0.512 38.304 39.000 -0.308 0.000 1.001 112 F HN 0.256 nan 8.300 nan 0.000 0.479 113 A N -0.135 122.427 122.820 -0.430 0.000 1.883 113 A HA -0.290 4.030 4.320 0.000 0.000 0.217 113 A C 1.969 179.014 177.584 -0.898 0.000 1.186 113 A CA 2.211 53.791 52.037 -0.761 0.000 0.624 113 A CB -1.334 16.924 19.000 -1.236 0.000 0.822 113 A HN 0.465 nan 8.150 nan 0.000 0.444 114 D N -1.290 118.802 120.400 -0.515 0.000 2.178 114 D HA -0.117 4.523 4.640 0.000 0.000 0.202 114 D C 2.178 178.351 176.300 -0.211 0.000 0.974 114 D CA 0.810 54.694 54.000 -0.193 0.000 0.841 114 D CB -0.002 40.800 40.800 0.004 0.000 0.953 114 D HN 0.175 nan 8.370 nan 0.000 0.478 115 R N -0.029 120.277 120.500 -0.324 0.000 2.073 115 R HA -0.050 4.290 4.340 0.000 0.000 0.234 115 R C 2.462 178.539 176.300 -0.371 0.000 1.134 115 R CA 0.645 56.566 56.100 -0.299 0.000 0.952 115 R CB -0.988 29.105 30.300 -0.345 0.000 0.850 115 R HN 0.352 nan 8.270 nan 0.000 0.433 116 L N -0.558 120.276 121.223 -0.648 0.000 2.046 116 L HA -0.084 4.256 4.340 0.000 0.000 0.208 116 L C 2.539 179.232 176.870 -0.296 0.000 1.077 116 L CA 1.579 56.071 54.840 -0.580 0.000 0.747 116 L CB -1.181 40.333 42.059 -0.909 0.000 0.896 116 L HN 0.308 nan 8.230 nan 0.000 0.432 117 G N -0.553 108.088 108.800 -0.265 0.000 2.491 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 117 G C 1.490 176.417 174.900 0.045 0.000 1.180 117 G CA 0.377 45.498 45.100 0.036 0.000 0.774 117 G HN 0.304 nan 8.290 nan 0.000 0.562 118 Q N -0.619 119.203 119.800 0.037 0.000 2.096 118 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 118 Q C 2.236 178.303 176.000 0.112 0.000 0.982 118 Q CA 1.341 57.180 55.803 0.061 0.000 0.850 118 Q CB -0.530 28.239 28.738 0.052 0.000 0.901 118 Q HN 0.653 nan 8.270 nan 0.000 0.422 119 Y N 1.147 121.414 120.300 -0.054 0.000 2.133 119 Y HA -0.185 4.365 4.550 0.000 0.000 0.287 119 Y C 2.291 178.254 175.900 0.105 0.000 1.134 119 Y CA 1.026 59.131 58.100 0.009 0.000 1.133 119 Y CB -0.364 38.021 38.460 -0.125 0.000 0.987 119 Y HN -0.166 nan 8.280 nan 0.000 0.502 120 V N 0.939 120.798 119.914 -0.091 0.000 2.490 120 V HA -0.274 3.846 4.120 0.000 0.000 0.250 120 V C 2.463 178.590 176.094 0.054 0.000 1.061 120 V CA 2.160 64.378 62.300 -0.137 0.000 1.064 120 V CB -0.664 31.022 31.823 -0.227 0.000 0.670 120 V HN 0.458 nan 8.190 nan 0.000 0.461 121 Q N 0.254 120.075 119.800 0.035 0.000 2.167 121 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 121 Q C 2.241 178.247 176.000 0.010 0.000 0.970 121 Q CA 1.824 57.637 55.803 0.017 0.000 0.855 121 Q CB -0.195 28.543 28.738 -0.000 0.000 0.911 121 Q HN 0.618 nan 8.270 nan 0.000 0.438 122 A N 0.073 122.929 122.820 0.060 0.000 1.972 122 A HA -0.174 4.146 4.320 0.000 0.000 0.219 122 A C 1.124 178.687 177.584 -0.036 0.000 1.169 122 A CA 1.457 53.507 52.037 0.022 0.000 0.635 122 A CB -0.756 18.303 19.000 0.098 0.000 0.810 122 A HN 0.464 nan 8.150 nan 0.000 0.446 123 H N -0.282 118.757 119.070 -0.052 0.000 2.607 123 H HA 0.159 4.715 4.556 -0.000 0.000 0.288 123 H C 1.375 176.653 175.328 -0.083 0.000 1.058 123 H CA 1.165 57.183 56.048 -0.049 0.000 1.178 123 H CB -0.134 29.591 29.762 -0.062 0.000 1.340 123 H HN 0.595 nan 8.280 nan 0.000 0.591 124 T N -3.612 110.907 114.554 -0.057 0.000 3.111 124 T HA 0.176 4.526 4.350 0.000 0.000 0.284 124 T C 1.199 175.747 174.700 -0.254 0.000 0.983 124 T CA -0.170 61.856 62.100 -0.123 0.000 0.900 124 T CB -0.160 68.647 68.868 -0.100 0.000 1.132 124 T HN 0.235 nan 8.240 nan 0.000 0.531 125 L N -0.308 120.665 121.223 -0.417 0.000 2.513 125 L HA 0.450 4.790 4.340 0.000 0.000 0.222 125 L C -0.326 176.061 176.870 -0.805 0.000 1.096 125 L CA 0.032 54.452 54.840 -0.700 0.000 0.857 125 L CB 0.142 41.580 42.059 -1.035 0.000 1.026 125 L HN 0.267 nan 8.230 nan 0.000 0.469 126 Y N -1.313 118.931 120.300 -0.094 0.000 2.576 126 Y HA 0.197 4.747 4.550 0.000 0.000 0.346 126 Y C 0.830 176.680 175.900 -0.083 0.000 1.018 126 Y CA -1.668 56.381 58.100 -0.085 0.000 1.050 126 Y CB 0.672 39.074 38.460 -0.096 0.000 1.280 126 Y HN -0.044 nan 8.280 nan 0.000 0.474 127 N N -1.309 117.451 118.700 0.101 0.000 2.336 127 N HA -0.032 4.708 4.740 0.000 0.000 0.189 127 N C 0.408 175.931 175.510 0.022 0.000 1.113 127 N CA 0.582 53.651 53.050 0.032 0.000 0.858 127 N CB 0.162 38.659 38.487 0.016 0.000 0.970 127 N HN 0.464 nan 8.380 nan 0.000 0.471 128 S N -0.118 115.602 115.700 0.035 0.000 2.575 128 S HA 0.141 4.611 4.470 0.000 0.000 0.215 128 S C 0.572 175.154 174.600 -0.030 0.000 0.966 128 S CA -0.350 57.841 58.200 -0.014 0.000 0.911 128 S CB -0.293 62.877 63.200 -0.051 0.000 0.780 128 S HN 0.269 nan 8.310 nan 0.000 0.514 129 V N -1.182 118.725 119.914 -0.011 0.000 2.962 129 V HA 0.693 4.813 4.120 0.000 0.000 0.313 129 V C -0.590 175.484 176.094 -0.034 0.000 1.099 129 V CA -1.484 60.791 62.300 -0.042 0.000 0.971 129 V CB 1.823 33.594 31.823 -0.087 0.000 1.028 129 V HN 0.304 nan 8.190 nan 0.000 0.430 130 R N 2.609 123.074 120.500 -0.059 0.000 2.407 130 R HA 0.674 5.014 4.340 0.000 0.000 0.303 130 R C -2.714 173.523 176.300 -0.105 0.000 0.981 130 R CA -1.720 54.337 56.100 -0.071 0.000 0.905 130 R CB 1.913 32.157 30.300 -0.093 0.000 1.099 130 R HN 0.625 nan 8.270 nan 0.000 0.459 131 P HA 0.053 nan 4.420 nan 0.000 0.272 131 P C -0.938 176.278 177.300 -0.141 0.000 1.240 131 P CA -0.098 62.977 63.100 -0.042 0.000 0.791 131 P CB 0.350 32.060 31.700 0.016 0.000 0.978 132 F N 0.010 119.907 119.950 -0.089 0.000 2.484 132 F HA 0.296 4.823 4.527 -0.000 0.000 0.360 132 F C 1.765 177.536 175.800 -0.048 0.000 1.101 132 F CA 0.586 58.523 58.000 -0.104 0.000 1.251 132 F CB 0.055 38.962 39.000 -0.155 0.000 1.132 132 F HN 0.272 nan 8.300 nan 0.000 0.570 133 G N 2.969 111.830 108.800 0.102 0.000 3.741 133 G HA2 0.462 4.422 3.960 0.000 0.000 0.263 133 G HA3 0.462 4.422 3.960 0.000 0.000 0.263 133 G C -0.939 174.017 174.900 0.095 0.000 1.175 133 G CA -0.086 45.063 45.100 0.082 0.000 1.642 133 G HN 0.612 nan 8.290 nan 0.000 0.644 134 V N -3.849 116.133 119.914 0.113 0.000 3.147 134 V HA 0.800 4.920 4.120 0.000 0.000 0.299 134 V C -0.632 175.523 176.094 0.101 0.000 1.302 134 V CA -1.060 61.300 62.300 0.098 0.000 1.015 134 V CB 1.641 33.478 31.823 0.023 0.000 1.086 134 V HN 0.009 nan 8.190 nan 0.000 0.437 135 S N 1.148 116.926 115.700 0.129 0.000 2.472 135 S HA 0.839 5.309 4.470 0.000 0.000 0.303 135 S C -0.277 174.430 174.600 0.178 0.000 1.099 135 S CA -0.435 57.841 58.200 0.126 0.000 1.077 135 S CB 1.786 65.052 63.200 0.110 0.000 1.031 135 S HN 1.003 nan 8.310 nan 0.000 0.487 136 T N 3.057 117.726 114.554 0.192 0.000 2.812 136 T HA 0.515 4.865 4.350 0.000 0.000 0.282 136 T C -0.617 174.269 174.700 0.311 0.000 0.990 136 T CA -0.357 61.915 62.100 0.285 0.000 0.960 136 T CB 0.678 69.715 68.868 0.282 0.000 0.948 136 T HN 0.314 nan 8.240 nan 0.000 0.438 137 I N 5.144 125.864 120.570 0.249 0.000 2.336 137 I HA 0.628 4.798 4.170 0.000 0.000 0.292 137 I C -0.450 175.854 176.117 0.312 0.000 0.991 137 I CA -0.424 60.985 61.300 0.182 0.000 1.227 137 I CB 0.379 38.482 38.000 0.171 0.000 1.366 137 I HN 0.642 nan 8.210 nan 0.000 0.466 138 F N 3.515 123.642 119.950 0.293 0.000 2.686 138 F HA 0.990 5.517 4.527 0.000 0.000 0.311 138 F C -0.184 175.901 175.800 0.474 0.000 1.128 138 F CA -0.791 57.345 58.000 0.227 0.000 0.946 138 F CB 1.309 40.378 39.000 0.116 0.000 1.336 138 F HN 0.668 nan 8.300 nan 0.000 0.457 139 G N -0.759 108.408 108.800 0.612 0.000 2.320 139 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 139 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 139 G C -1.129 174.027 174.900 0.427 0.000 1.306 139 G CA -0.023 45.388 45.100 0.517 0.000 0.836 139 G HN 2.015 nan 8.290 nan 0.000 0.517 140 G N -2.323 106.670 108.800 0.322 0.000 2.340 140 G HA2 0.620 4.580 3.960 0.000 0.000 0.299 140 G HA3 0.620 4.580 3.960 0.000 0.000 0.299 140 G C -1.925 173.122 174.900 0.245 0.000 1.291 140 G CA 0.261 45.502 45.100 0.235 0.000 0.841 140 G HN 1.436 nan 8.290 nan 0.000 0.500 141 V N 1.747 121.791 119.914 0.218 0.000 2.513 141 V HA 0.696 4.816 4.120 0.000 0.000 0.299 141 V C -0.454 175.771 176.094 0.218 0.000 1.035 141 V CA -0.060 62.353 62.300 0.189 0.000 0.889 141 V CB 1.434 33.309 31.823 0.087 0.000 0.988 141 V HN 1.120 nan 8.190 nan 0.000 0.440 142 D N 2.593 123.122 120.400 0.215 0.000 2.958 142 D HA 0.225 4.865 4.640 0.000 0.000 0.306 142 D C 0.841 177.211 176.300 0.116 0.000 1.226 142 D CA -0.760 53.331 54.000 0.151 0.000 1.032 142 D CB 0.667 41.561 40.800 0.157 0.000 1.400 142 D HN 0.174 nan 8.370 nan 0.000 0.587 143 K N -0.903 119.549 120.400 0.087 0.000 2.286 143 K HA -0.123 4.197 4.320 0.000 0.000 0.203 143 K C -0.203 176.452 176.600 0.092 0.000 1.045 143 K CA 1.196 57.525 56.287 0.070 0.000 0.935 143 K CB -0.425 32.109 32.500 0.057 0.000 0.737 143 K HN 0.395 nan 8.250 nan 0.000 0.460 144 N N -0.338 118.457 118.700 0.160 0.000 2.416 144 N HA 0.195 4.935 4.740 0.000 0.000 0.267 144 N C -0.269 175.309 175.510 0.114 0.000 1.294 144 N CA 0.332 53.476 53.050 0.156 0.000 0.891 144 N CB 1.589 40.199 38.487 0.205 0.000 1.238 144 N HN 0.317 nan 8.380 nan 0.000 0.508 145 G N 0.256 109.102 108.800 0.077 0.000 2.548 145 G HA2 0.112 4.072 3.960 0.000 0.000 0.208 145 G HA3 0.112 4.072 3.960 0.000 0.000 0.208 145 G C -0.717 174.134 174.900 -0.081 0.000 1.308 145 G CA -0.570 44.506 45.100 -0.039 0.000 0.924 145 G HN 0.448 nan 8.290 nan 0.000 0.540 146 A N -0.331 122.372 122.820 -0.194 0.000 2.302 146 A HA 0.825 5.145 4.320 0.000 0.000 0.285 146 A C -0.193 177.146 177.584 -0.410 0.000 1.105 146 A CA 0.316 52.268 52.037 -0.142 0.000 0.816 146 A CB 0.710 19.651 19.000 -0.098 0.000 1.067 146 A HN 1.450 nan 8.150 nan 0.000 0.489 147 H N -0.489 118.605 119.070 0.040 0.000 2.856 147 H HA 0.559 5.115 4.556 0.000 0.000 0.355 147 H C -1.260 174.052 175.328 -0.027 0.000 1.079 147 H CA -0.410 55.639 56.048 0.001 0.000 1.240 147 H CB 1.561 31.424 29.762 0.168 0.000 1.701 147 H HN 0.592 nan 8.280 nan 0.000 0.527 148 L N 3.320 124.478 121.223 -0.107 0.000 2.362 148 L HA 0.581 4.921 4.340 0.000 0.000 0.275 148 L C -1.774 174.912 176.870 -0.307 0.000 0.998 148 L CA -0.416 54.359 54.840 -0.108 0.000 0.820 148 L CB 0.707 42.711 42.059 -0.092 0.000 1.270 148 L HN 0.612 nan 8.230 nan 0.000 0.415 149 Y N 4.343 124.489 120.300 -0.256 0.000 2.553 149 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 149 Y C -0.426 175.180 175.900 -0.491 0.000 1.019 149 Y CA -0.680 57.193 58.100 -0.378 0.000 1.032 149 Y CB 2.334 40.261 38.460 -0.889 0.000 1.284 149 Y HN 0.592 nan 8.280 nan 0.000 0.466 150 M N 3.573 123.167 119.600 -0.010 0.000 2.267 150 M HA 0.572 5.052 4.480 0.000 0.000 0.289 150 M C -2.397 174.037 176.300 0.224 0.000 1.043 150 M CA -0.953 54.321 55.300 -0.043 0.000 0.928 150 M CB 1.485 33.838 32.600 -0.411 0.000 1.613 150 M HN 0.635 nan 8.290 nan 0.000 0.450 151 L N 4.674 126.055 121.223 0.264 0.000 2.322 151 L HA 0.615 4.955 4.340 0.000 0.000 0.281 151 L C -0.886 176.076 176.870 0.154 0.000 1.014 151 L CA 0.093 55.087 54.840 0.257 0.000 0.815 151 L CB 1.493 43.697 42.059 0.242 0.000 1.247 151 L HN 0.626 nan 8.230 nan 0.000 0.421 152 E N 5.293 125.571 120.200 0.130 0.000 2.248 152 E HA 0.359 4.709 4.350 0.000 0.000 0.272 152 E C -2.053 174.587 176.600 0.068 0.000 1.008 152 E CA -2.239 54.219 56.400 0.097 0.000 0.856 152 E CB 0.995 30.754 29.700 0.098 0.000 1.120 152 E HN 0.409 nan 8.360 nan 0.000 0.397 153 P HA -0.190 nan 4.420 nan 0.000 0.218 153 P C 1.290 178.627 177.300 0.062 0.000 1.146 153 P CA 1.634 64.785 63.100 0.086 0.000 0.813 153 P CB 0.243 31.997 31.700 0.091 0.000 0.778 154 S N -2.041 113.681 115.700 0.038 0.000 2.481 154 S HA 0.095 4.565 4.470 0.000 0.000 0.231 154 S C 1.755 176.355 174.600 0.000 0.000 0.996 154 S CA 1.076 59.281 58.200 0.009 0.000 0.942 154 S CB -1.069 62.131 63.200 -0.000 0.000 0.768 154 S HN 0.286 nan 8.310 nan 0.000 0.520 155 G N 0.279 109.087 108.800 0.012 0.000 2.201 155 G HA2 -0.224 3.736 3.960 0.000 0.000 0.212 155 G HA3 -0.224 3.736 3.960 0.000 0.000 0.212 155 G C 0.148 175.044 174.900 -0.007 0.000 0.994 155 G CA 0.181 45.286 45.100 0.009 0.000 0.644 155 G HN 0.913 nan 8.290 nan 0.000 0.508 156 S N 0.488 116.153 115.700 -0.058 0.000 2.564 156 S HA 0.676 5.146 4.470 0.000 0.000 0.278 156 S C -0.204 174.318 174.600 -0.130 0.000 1.333 156 S CA 0.518 58.588 58.200 -0.216 0.000 1.048 156 S CB 0.388 63.499 63.200 -0.148 0.000 0.900 156 S HN 1.670 nan 8.310 nan 0.000 0.505 157 Y N 1.123 121.165 120.300 -0.431 0.000 2.592 157 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 157 Y C -1.786 173.877 175.900 -0.396 0.000 1.136 157 Y CA -1.807 56.174 58.100 -0.198 0.000 1.042 157 Y CB 0.134 38.597 38.460 0.004 0.000 1.325 157 Y HN 0.686 nan 8.280 nan 0.000 0.457 158 W N 0.738 122.404 121.300 0.610 0.000 3.018 158 W HA 0.730 5.390 4.660 0.000 0.000 0.352 158 W C -0.130 176.653 176.519 0.439 0.000 1.230 158 W CA -1.423 56.153 57.345 0.384 0.000 1.162 158 W CB 2.002 31.459 29.460 -0.006 0.000 1.483 158 W HN 0.950 nan 8.180 nan 0.000 0.584 159 G N 0.482 109.492 108.800 0.351 0.000 2.395 159 G HA2 0.550 4.510 3.960 0.000 0.000 0.283 159 G HA3 0.550 4.510 3.960 0.000 0.000 0.283 159 G C -1.934 172.895 174.900 -0.118 0.000 1.178 159 G CA -0.027 44.992 45.100 -0.136 0.000 0.837 159 G HN 0.316 nan 8.290 nan 0.000 0.518 160 Y N -0.202 120.005 120.300 -0.156 0.000 2.602 160 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 160 Y C 1.270 177.108 175.900 -0.103 0.000 1.029 160 Y CA -1.081 56.973 58.100 -0.077 0.000 1.080 160 Y CB 2.663 41.104 38.460 -0.032 0.000 1.284 160 Y HN 0.503 nan 8.280 nan 0.000 0.485 161 K N 0.573 121.022 120.400 0.082 0.000 2.168 161 K HA 0.331 4.651 4.320 0.000 0.000 0.201 161 K C 0.355 176.976 176.600 0.035 0.000 1.049 161 K CA 0.683 56.980 56.287 0.015 0.000 0.974 161 K CB 0.474 32.971 32.500 -0.006 0.000 0.792 161 K HN 0.777 nan 8.250 nan 0.000 0.463 162 G N -0.102 108.756 108.800 0.098 0.000 2.706 162 G HA2 0.679 4.639 3.960 0.000 0.000 0.297 162 G HA3 0.679 4.639 3.960 0.000 0.000 0.297 162 G C -1.862 173.100 174.900 0.104 0.000 1.403 162 G CA -0.516 44.622 45.100 0.063 0.000 0.954 162 G HN 0.151 nan 8.290 nan 0.000 0.500 163 A N -0.259 122.558 122.820 -0.007 0.000 2.549 163 A HA 1.044 5.364 4.320 0.000 0.000 0.297 163 A C -0.470 177.074 177.584 -0.067 0.000 1.061 163 A CA -0.072 51.892 52.037 -0.123 0.000 0.690 163 A CB 1.804 20.552 19.000 -0.420 0.000 1.287 163 A HN 2.388 nan 8.150 nan 0.000 0.402 164 A N 0.349 123.135 122.820 -0.056 0.000 2.549 164 A HA 0.949 5.269 4.320 0.000 0.000 0.297 164 A C -0.543 177.043 177.584 0.002 0.000 1.061 164 A CA -0.008 52.025 52.037 -0.007 0.000 0.690 164 A CB 1.718 20.728 19.000 0.017 0.000 1.287 164 A HN 1.881 nan 8.150 nan 0.000 0.402 165 T N -0.399 114.169 114.554 0.024 0.000 2.853 165 T HA 0.783 5.133 4.350 0.000 0.000 0.311 165 T C -0.093 174.635 174.700 0.046 0.000 1.307 165 T CA 1.097 63.221 62.100 0.040 0.000 1.019 165 T CB 1.282 70.182 68.868 0.053 0.000 1.264 165 T HN 2.847 nan 8.240 nan 0.000 0.497 166 G N 2.713 111.543 108.800 0.050 0.000 2.409 166 G HA2 0.011 3.971 3.960 0.000 0.000 0.421 166 G HA3 0.011 3.971 3.960 0.000 0.000 0.421 166 G C 0.201 175.119 174.900 0.030 0.000 1.259 166 G CA 0.415 45.542 45.100 0.045 0.000 1.011 166 G HN 0.933 nan 8.290 nan 0.000 0.497 167 K N -0.121 120.291 120.400 0.020 0.000 1.987 167 K HA 0.004 4.324 4.320 0.000 0.000 0.216 167 K C 2.407 179.003 176.600 -0.006 0.000 1.051 167 K CA 2.891 59.181 56.287 0.004 0.000 0.942 167 K CB -1.005 31.489 32.500 -0.009 0.000 0.722 167 K HN 1.215 nan 8.250 nan 0.000 0.444 168 G N 0.403 109.193 108.800 -0.016 0.000 3.379 168 G HA2 -0.070 3.890 3.960 0.000 0.000 0.253 168 G HA3 -0.070 3.890 3.960 0.000 0.000 0.253 168 G C 0.966 175.865 174.900 -0.002 0.000 1.262 168 G CA 0.109 45.196 45.100 -0.021 0.000 0.959 168 G HN 0.387 nan 8.290 nan 0.000 0.524 169 R N -0.079 120.427 120.500 0.011 0.000 2.127 169 R HA -0.186 4.154 4.340 0.000 0.000 0.238 169 R C 1.845 178.159 176.300 0.024 0.000 1.134 169 R CA 1.783 57.896 56.100 0.022 0.000 0.975 169 R CB -0.225 30.094 30.300 0.032 0.000 0.865 169 R HN 0.360 nan 8.270 nan 0.000 0.447 170 Q N 1.066 120.878 119.800 0.020 0.000 2.016 170 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 170 Q C 2.363 178.374 176.000 0.018 0.000 0.978 170 Q CA 2.283 58.098 55.803 0.021 0.000 0.833 170 Q CB -0.133 28.615 28.738 0.016 0.000 0.895 170 Q HN 0.344 nan 8.270 nan 0.000 0.427 171 S N 1.328 117.034 115.700 0.011 0.000 2.359 171 S HA -0.278 4.192 4.470 0.000 0.000 0.222 171 S C 2.127 176.740 174.600 0.020 0.000 1.038 171 S CA 1.221 59.428 58.200 0.012 0.000 1.051 171 S CB -0.908 62.295 63.200 0.004 0.000 0.944 171 S HN 0.529 nan 8.310 nan 0.000 0.433 172 A N 2.281 125.114 122.820 0.021 0.000 1.869 172 A HA -0.249 4.071 4.320 0.000 0.000 0.218 172 A C 2.099 179.702 177.584 0.033 0.000 1.203 172 A CA 2.036 54.090 52.037 0.028 0.000 0.638 172 A CB -0.749 18.266 19.000 0.025 0.000 0.831 172 A HN 0.506 nan 8.150 nan 0.000 0.450 173 K N -0.526 119.895 120.400 0.034 0.000 2.113 173 K HA -0.169 4.151 4.320 0.000 0.000 0.208 173 K C 2.319 178.941 176.600 0.036 0.000 1.047 173 K CA 1.250 57.562 56.287 0.042 0.000 0.928 173 K CB -0.407 32.122 32.500 0.048 0.000 0.716 173 K HN 0.501 nan 8.250 nan 0.000 0.446 174 A N 1.859 124.697 122.820 0.030 0.000 1.858 174 A HA -0.199 4.121 4.320 0.000 0.000 0.216 174 A C 2.008 179.608 177.584 0.027 0.000 1.190 174 A CA 1.516 53.568 52.037 0.025 0.000 0.617 174 A CB -0.319 18.694 19.000 0.020 0.000 0.827 174 A HN 0.180 nan 8.150 nan 0.000 0.443 175 E N -0.025 120.193 120.200 0.030 0.000 2.110 175 E HA -0.134 4.216 4.350 0.000 0.000 0.193 175 E C 2.058 178.679 176.600 0.036 0.000 0.988 175 E CA 0.674 57.095 56.400 0.035 0.000 0.804 175 E CB -0.431 29.294 29.700 0.043 0.000 0.745 175 E HN 0.448 nan 8.360 nan 0.000 0.458 176 L N 1.378 122.623 121.223 0.036 0.000 2.046 176 L HA -0.149 4.191 4.340 0.000 0.000 0.208 176 L C 2.219 179.107 176.870 0.030 0.000 1.077 176 L CA 1.535 56.395 54.840 0.034 0.000 0.747 176 L CB -1.151 40.932 42.059 0.040 0.000 0.896 176 L HN 0.199 nan 8.230 nan 0.000 0.432 177 E N -0.013 120.205 120.200 0.030 0.000 2.118 177 E HA -0.243 4.107 4.350 0.000 0.000 0.195 177 E C 2.112 178.722 176.600 0.016 0.000 0.992 177 E CA 1.066 57.479 56.400 0.022 0.000 0.804 177 E CB -0.024 29.689 29.700 0.020 0.000 0.741 177 E HN 0.513 nan 8.360 nan 0.000 0.458 178 K N 0.768 121.180 120.400 0.020 0.000 2.002 178 K HA -0.113 4.207 4.320 0.000 0.000 0.209 178 K C 2.359 178.970 176.600 0.018 0.000 1.048 178 K CA 0.959 57.257 56.287 0.019 0.000 0.930 178 K CB -0.233 32.281 32.500 0.023 0.000 0.714 178 K HN 0.067 nan 8.250 nan 0.000 0.438 179 L N 1.243 122.479 121.223 0.023 0.000 2.013 179 L HA -0.189 4.151 4.340 0.000 0.000 0.212 179 L C 1.405 178.281 176.870 0.009 0.000 1.073 179 L CA 0.832 55.684 54.840 0.019 0.000 0.753 179 L CB -0.657 41.414 42.059 0.021 0.000 0.890 179 L HN 0.002 nan 8.230 nan 0.000 0.432 185 S N 2.110 117.801 115.700 -0.016 0.000 2.646 185 S HA 0.776 5.246 4.470 0.000 0.000 0.276 185 S C 1.171 175.791 174.600 0.032 0.000 1.222 185 S CA -0.051 58.149 58.200 -0.001 0.000 1.014 185 S CB 1.514 64.713 63.200 -0.000 0.000 0.991 185 S HN 1.334 nan 8.310 nan 0.000 0.533 186 A N 2.107 124.969 122.820 0.070 0.000 1.859 186 A HA -0.132 4.188 4.320 0.000 0.000 0.217 186 A C 2.296 180.052 177.584 0.287 0.000 1.198 186 A CA 1.879 54.037 52.037 0.202 0.000 0.629 186 A CB -1.089 18.010 19.000 0.164 0.000 0.830 186 A HN 0.830 nan 8.150 nan 0.000 0.446 187 R N -0.410 120.246 120.500 0.261 0.000 2.119 187 R HA -0.127 4.213 4.340 0.000 0.000 0.246 187 R C 2.186 178.463 176.300 -0.039 0.000 1.146 187 R CA 1.751 57.926 56.100 0.125 0.000 0.962 187 R CB -0.358 29.989 30.300 0.079 0.000 0.863 187 R HN 0.599 nan 8.270 nan 0.000 0.442 188 E N -0.652 119.520 120.200 -0.045 0.000 2.107 188 E HA -0.025 4.325 4.350 0.000 0.000 0.191 188 E C 1.810 178.342 176.600 -0.112 0.000 0.982 188 E CA 1.163 57.490 56.400 -0.121 0.000 0.809 188 E CB -0.080 29.566 29.700 -0.091 0.000 0.756 188 E HN 0.354 nan 8.360 nan 0.000 0.459 189 A N 0.694 123.487 122.820 -0.046 0.000 1.969 189 A HA -0.117 4.203 4.320 0.000 0.000 0.218 189 A C 2.527 180.077 177.584 -0.058 0.000 1.169 189 A CA 1.186 53.202 52.037 -0.036 0.000 0.635 189 A CB -0.513 18.482 19.000 -0.009 0.000 0.810 189 A HN 0.132 nan 8.150 nan 0.000 0.445 190 V N 0.164 120.022 119.914 -0.093 0.000 2.295 190 V HA -0.297 3.823 4.120 0.000 0.000 0.246 190 V C 2.459 178.476 176.094 -0.128 0.000 1.049 190 V CA 2.433 64.632 62.300 -0.168 0.000 1.024 190 V CB -0.691 30.921 31.823 -0.352 0.000 0.648 190 V HN 0.552 nan 8.190 nan 0.000 0.447 191 K N -0.456 119.835 120.400 -0.182 0.000 2.001 191 K HA -0.220 4.100 4.320 0.000 0.000 0.208 191 K C 2.337 178.930 176.600 -0.011 0.000 1.048 191 K CA 1.522 57.681 56.287 -0.214 0.000 0.932 191 K CB -0.293 31.784 32.500 -0.706 0.000 0.715 191 K HN 0.229 nan 8.250 nan 0.000 0.437 192 Q N 0.606 120.372 119.800 -0.057 0.000 2.234 192 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 192 Q C 1.738 177.803 176.000 0.108 0.000 0.980 192 Q CA 1.768 57.628 55.803 0.095 0.000 0.869 192 Q CB -0.232 28.522 28.738 0.026 0.000 0.912 192 Q HN 0.372 nan 8.270 nan 0.000 0.436 193 A N -0.388 122.467 122.820 0.058 0.000 1.872 193 A HA 0.061 4.381 4.320 0.000 0.000 0.214 193 A C 2.214 179.874 177.584 0.126 0.000 1.187 193 A CA 1.450 53.527 52.037 0.066 0.000 0.614 193 A CB -0.961 18.052 19.000 0.022 0.000 0.826 193 A HN 0.412 nan 8.150 nan 0.000 0.442 194 A N -0.090 122.817 122.820 0.145 0.000 1.972 194 A HA -0.175 4.145 4.320 0.000 0.000 0.219 194 A C 2.104 179.882 177.584 0.322 0.000 1.169 194 A CA 2.060 54.239 52.037 0.237 0.000 0.635 194 A CB -0.421 18.693 19.000 0.190 0.000 0.810 194 A HN 0.579 nan 8.150 nan 0.000 0.446 195 K N -0.284 120.272 120.400 0.259 0.000 2.001 195 K HA -0.099 4.221 4.320 0.000 0.000 0.208 195 K C 1.781 178.504 176.600 0.205 0.000 1.048 195 K CA 1.496 57.907 56.287 0.208 0.000 0.932 195 K CB -0.274 32.343 32.500 0.195 0.000 0.715 195 K HN 0.322 nan 8.250 nan 0.000 0.437 196 I N 2.145 122.811 120.570 0.160 0.000 2.248 196 I HA -0.308 3.862 4.170 0.000 0.000 0.248 196 I C 2.320 178.500 176.117 0.104 0.000 1.107 196 I CA 1.265 62.632 61.300 0.112 0.000 1.373 196 I CB -1.159 36.891 38.000 0.083 0.000 1.055 196 I HN 0.275 nan 8.210 nan 0.000 0.418 197 I N -0.136 120.512 120.570 0.131 0.000 2.202 197 I HA -0.291 3.879 4.170 0.000 0.000 0.242 197 I C 2.697 178.797 176.117 -0.028 0.000 1.091 197 I CA 1.564 62.892 61.300 0.046 0.000 1.368 197 I CB -1.251 36.801 38.000 0.087 0.000 1.058 197 I HN 0.150 nan 8.210 nan 0.000 0.410 198 Y N 0.659 120.993 120.300 0.056 0.000 2.165 198 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 198 Y C 1.556 177.483 175.900 0.045 0.000 1.155 198 Y CA 0.639 58.796 58.100 0.095 0.000 1.164 198 Y CB -0.539 38.018 38.460 0.162 0.000 0.978 198 Y HN 0.029 nan 8.280 nan 0.000 0.513 202 H N 0.616 119.542 119.070 -0.241 0.000 2.555 202 H HA 0.222 4.778 4.556 0.000 0.000 0.269 202 H C 1.473 176.689 175.328 -0.186 0.000 0.988 202 H CA 1.696 57.528 56.048 -0.359 0.000 1.178 202 H CB 0.234 29.555 29.762 -0.736 0.000 1.373 202 H HN 0.430 nan 8.280 nan 0.000 0.588 203 E N 0.234 120.324 120.200 -0.182 0.000 2.204 203 E HA -0.082 4.268 4.350 0.000 0.000 0.194 203 E C 0.467 176.960 176.600 -0.179 0.000 0.989 203 E CA 1.006 57.309 56.400 -0.162 0.000 0.824 203 E CB -0.026 29.639 29.700 -0.059 0.000 0.756 203 E HN 0.562 nan 8.360 nan 0.000 0.477 204 D N -0.631 119.672 120.400 -0.163 0.000 2.676 204 D HA 0.122 4.762 4.640 0.000 0.000 0.239 204 D C 0.055 176.259 176.300 -0.161 0.000 1.213 204 D CA 0.184 54.110 54.000 -0.123 0.000 0.835 204 D CB -0.254 40.500 40.800 -0.076 0.000 1.009 204 D HN 0.148 nan 8.370 nan 0.000 0.479 205 N N 0.170 118.709 118.700 -0.269 0.000 1.973 205 N HA -0.101 4.639 4.740 0.000 0.000 0.219 205 N C -0.777 174.468 175.510 -0.441 0.000 1.447 205 N CA -0.256 52.624 53.050 -0.283 0.000 0.825 205 N CB 0.209 38.549 38.487 -0.245 0.000 1.096 205 N HN -0.014 nan 8.380 nan 0.000 0.595 206 K N 1.247 121.381 120.400 -0.444 0.000 2.166 206 K HA -0.053 4.267 4.320 0.000 0.000 0.258 206 K C -0.975 175.563 176.600 -0.103 0.000 1.207 206 K CA 0.428 56.517 56.287 -0.331 0.000 1.227 206 K CB -0.023 32.383 32.500 -0.158 0.000 0.872 206 K HN 0.056 nan 8.250 nan 0.000 0.426 207 D N 3.434 123.946 120.400 0.187 0.000 2.269 207 D HA 0.464 5.104 4.640 0.000 0.000 0.244 207 D C -0.751 175.650 176.300 0.168 0.000 0.992 207 D CA -0.804 53.307 54.000 0.185 0.000 0.894 207 D CB 0.898 41.739 40.800 0.069 0.000 1.248 207 D HN 0.455 nan 8.370 nan 0.000 0.468 208 F N -0.220 119.607 119.950 -0.205 0.000 2.654 208 F HA 0.690 5.217 4.527 -0.000 0.000 0.334 208 F C -0.753 174.918 175.800 -0.214 0.000 1.078 208 F CA -0.987 56.863 58.000 -0.250 0.000 0.986 208 F CB 1.411 40.122 39.000 -0.483 0.000 1.362 208 F HN 0.184 nan 8.300 nan 0.000 0.498 209 E N 1.874 121.938 120.200 -0.227 0.000 2.246 209 E HA 0.420 4.770 4.350 0.000 0.000 0.266 209 E C -1.984 174.572 176.600 -0.074 0.000 0.880 209 E CA -1.063 55.171 56.400 -0.277 0.000 0.762 209 E CB 2.223 31.858 29.700 -0.109 0.000 1.180 209 E HN 0.779 nan 8.360 nan 0.000 0.416 210 L N 3.503 124.646 121.223 -0.133 0.000 2.395 210 L HA 0.431 4.771 4.340 0.000 0.000 0.269 210 L C -0.736 176.179 176.870 0.076 0.000 1.133 210 L CA 0.297 55.186 54.840 0.081 0.000 0.812 210 L CB 1.215 43.356 42.059 0.137 0.000 1.125 210 L HN 0.656 nan 8.230 nan 0.000 0.452 211 E N 4.586 124.855 120.200 0.115 0.000 2.278 211 E HA 0.534 4.884 4.350 0.000 0.000 0.272 211 E C -1.689 174.996 176.600 0.141 0.000 0.890 211 E CA -0.469 56.009 56.400 0.130 0.000 0.770 211 E CB 1.366 31.152 29.700 0.144 0.000 1.212 211 E HN 0.638 nan 8.360 nan 0.000 0.415 212 I N 2.261 122.908 120.570 0.129 0.000 2.730 212 I HA 0.465 4.635 4.170 0.000 0.000 0.298 212 I C -0.418 175.716 176.117 0.028 0.000 1.089 212 I CA -0.790 60.551 61.300 0.067 0.000 1.041 212 I CB 2.192 40.173 38.000 -0.031 0.000 1.235 212 I HN 0.499 nan 8.210 nan 0.000 0.423 213 S N 3.657 119.354 115.700 -0.005 0.000 2.579 213 S HA 0.828 5.298 4.470 0.000 0.000 0.272 213 S C -1.872 172.802 174.600 0.124 0.000 1.141 213 S CA -0.635 57.481 58.200 -0.138 0.000 0.843 213 S CB 2.589 65.511 63.200 -0.462 0.000 1.122 213 S HN 0.779 nan 8.310 nan 0.000 0.468 214 W N -0.407 120.769 121.300 -0.208 0.000 3.074 214 W HA 0.770 5.430 4.660 0.000 0.000 0.332 214 W C -1.927 174.531 176.519 -0.102 0.000 1.253 214 W CA -2.241 55.045 57.345 -0.099 0.000 1.180 214 W CB 0.652 30.052 29.460 -0.100 0.000 1.445 214 W HN 1.052 nan 8.180 nan 0.000 0.573 215 C N 3.243 122.574 119.300 0.051 0.000 2.789 215 C HA 0.694 5.154 4.460 0.000 0.000 0.324 215 C C -0.727 174.161 174.990 -0.170 0.000 1.042 215 C CA -0.014 58.965 59.018 -0.066 0.000 1.396 215 C CB -0.305 27.526 27.740 0.151 0.000 1.870 215 C HN 0.680 nan 8.230 nan 0.000 0.470 216 S N 3.938 119.406 115.700 -0.387 0.000 2.500 216 S HA 0.503 4.973 4.470 0.000 0.000 0.301 216 S C 0.618 175.060 174.600 -0.264 0.000 1.092 216 S CA -0.640 57.357 58.200 -0.338 0.000 1.030 216 S CB 1.299 64.191 63.200 -0.513 0.000 1.031 216 S HN 0.820 nan 8.310 nan 0.000 0.483 217 L N 4.963 126.089 121.223 -0.162 0.000 2.042 217 L HA 0.052 4.392 4.340 0.000 0.000 0.210 217 L C 1.917 178.708 176.870 -0.132 0.000 1.076 217 L CA 2.572 57.343 54.840 -0.115 0.000 0.749 217 L CB -0.867 41.147 42.059 -0.074 0.000 0.893 217 L HN 0.842 nan 8.230 nan 0.000 0.432 218 S N -1.798 113.809 115.700 -0.154 0.000 2.582 218 S HA 0.418 4.888 4.470 0.000 0.000 0.249 218 S C 1.069 175.556 174.600 -0.189 0.000 1.072 218 S CA -0.056 58.062 58.200 -0.137 0.000 1.115 218 S CB -0.247 62.893 63.200 -0.100 0.000 0.790 218 S HN 0.421 nan 8.310 nan 0.000 0.459 219 G N 0.603 109.350 108.800 -0.087 0.000 3.443 219 G HA2 0.347 4.307 3.960 0.000 0.000 0.252 219 G HA3 0.347 4.307 3.960 0.000 0.000 0.252 219 G C 0.025 174.937 174.900 0.020 0.000 1.015 219 G CA -0.359 44.724 45.100 -0.028 0.000 0.891 219 G HN 0.481 nan 8.290 nan 0.000 0.510 220 L N 1.702 122.920 121.223 -0.007 0.000 2.307 220 L HA 0.405 4.745 4.340 0.000 0.000 0.282 220 L C 0.186 177.084 176.870 0.046 0.000 1.051 220 L CA -1.194 53.675 54.840 0.048 0.000 0.804 220 L CB 1.345 43.425 42.059 0.035 0.000 1.197 220 L HN 0.143 nan 8.230 nan 0.000 0.431 221 H N 4.724 123.804 119.070 0.017 0.000 2.803 221 H HA 0.278 4.834 4.556 -0.000 0.000 0.330 221 H C -1.176 174.167 175.328 0.025 0.000 1.057 221 H CA 0.349 56.404 56.048 0.011 0.000 1.458 221 H CB 0.696 30.441 29.762 -0.027 0.000 1.470 221 H HN 0.597 nan 8.280 nan 0.000 0.560 222 K N 4.368 124.465 120.400 -0.505 0.000 2.532 222 K HA 0.227 4.547 4.320 0.000 0.000 0.265 222 K C -1.199 175.251 176.600 -0.251 0.000 0.948 222 K CA -0.783 55.389 56.287 -0.192 0.000 0.842 222 K CB 1.746 34.293 32.500 0.078 0.000 1.392 222 K HN 0.222 nan 8.250 nan 0.000 0.436 223 F N 1.122 121.073 119.950 0.001 0.000 2.396 223 F HA 0.166 4.693 4.527 -0.000 0.000 0.343 223 F C 0.518 176.316 175.800 -0.004 0.000 1.104 223 F CA -0.619 57.388 58.000 0.012 0.000 1.161 223 F CB 1.041 40.063 39.000 0.036 0.000 1.146 223 F HN 0.044 nan 8.300 nan 0.000 0.522 224 V N 4.815 124.736 119.914 0.012 0.000 2.470 224 V HA 0.223 4.343 4.120 0.000 0.000 0.276 224 V C -0.051 176.036 176.094 -0.011 0.000 1.040 224 V CA -0.179 62.026 62.300 -0.158 0.000 1.008 224 V CB 0.394 31.969 31.823 -0.413 0.000 0.990 224 V HN 0.728 nan 8.190 nan 0.000 0.477 225 K N 2.618 123.020 120.400 0.003 0.000 2.283 225 K HA 0.828 5.148 4.320 0.000 0.000 0.257 225 K C 0.880 177.478 176.600 -0.005 0.000 1.066 225 K CA -0.170 56.126 56.287 0.016 0.000 0.891 225 K CB 1.218 33.744 32.500 0.043 0.000 1.438 225 K HN 0.732 nan 8.250 nan 0.000 0.464 226 G N 1.067 109.866 108.800 -0.001 0.000 2.651 226 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 226 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 226 G C 0.390 175.282 174.900 -0.014 0.000 1.258 226 G CA 1.069 46.166 45.100 -0.004 0.000 1.002 226 G HN 0.676 nan 8.290 nan 0.000 0.551 227 D N -0.055 120.339 120.400 -0.012 0.000 2.084 227 D HA 0.007 4.647 4.640 0.000 0.000 0.196 227 D C 2.511 178.790 176.300 -0.035 0.000 0.985 227 D CA 1.327 55.317 54.000 -0.017 0.000 0.826 227 D CB -0.448 40.348 40.800 -0.008 0.000 0.978 227 D HN 0.336 nan 8.370 nan 0.000 0.456 228 L N 0.602 121.796 121.223 -0.049 0.000 2.187 228 L HA -0.107 4.233 4.340 0.000 0.000 0.213 228 L C 1.868 178.666 176.870 -0.119 0.000 1.100 228 L CA 1.189 55.972 54.840 -0.096 0.000 0.765 228 L CB -0.539 41.436 42.059 -0.140 0.000 0.904 228 L HN 0.036 nan 8.230 nan 0.000 0.437 229 L N -0.681 120.487 121.223 -0.091 0.000 1.993 229 L HA -0.141 4.199 4.340 0.000 0.000 0.206 229 L C 2.532 179.379 176.870 -0.039 0.000 1.074 229 L CA 1.990 56.787 54.840 -0.072 0.000 0.746 229 L CB -1.084 40.948 42.059 -0.044 0.000 0.896 229 L HN 0.383 nan 8.230 nan 0.000 0.435 230 Q N 0.201 119.984 119.800 -0.029 0.000 2.197 230 Q HA -0.300 4.040 4.340 0.000 0.000 0.207 230 Q C 2.149 178.138 176.000 -0.018 0.000 0.984 230 Q CA 2.288 58.080 55.803 -0.020 0.000 0.869 230 Q CB -0.411 28.316 28.738 -0.018 0.000 0.906 230 Q HN 0.712 nan 8.270 nan 0.000 0.426 231 E N -1.074 119.111 120.200 -0.025 0.000 2.051 231 E HA -0.210 4.140 4.350 0.000 0.000 0.192 231 E C 1.727 178.329 176.600 0.003 0.000 0.991 231 E CA 1.248 57.638 56.400 -0.017 0.000 0.799 231 E CB -0.330 29.347 29.700 -0.038 0.000 0.748 231 E HN 0.450 nan 8.360 nan 0.000 0.449 232 A N 0.868 123.677 122.820 -0.017 0.000 1.969 232 A HA -0.098 4.222 4.320 0.000 0.000 0.218 232 A C 2.169 179.785 177.584 0.053 0.000 1.169 232 A CA 1.041 53.091 52.037 0.022 0.000 0.635 232 A CB -0.533 18.450 19.000 -0.028 0.000 0.810 232 A HN 0.368 nan 8.150 nan 0.000 0.445 233 I N -0.070 120.507 120.570 0.012 0.000 2.286 233 I HA -0.233 3.937 4.170 0.000 0.000 0.248 233 I C 1.757 177.790 176.117 -0.139 0.000 1.115 233 I CA 1.348 62.626 61.300 -0.037 0.000 1.392 233 I CB -0.367 37.637 38.000 0.007 0.000 1.065 233 I HN 0.274 nan 8.210 nan 0.000 0.418 234 D N 0.676 121.042 120.400 -0.056 0.000 2.091 234 D HA -0.202 4.438 4.640 0.000 0.000 0.199 234 D C 1.936 178.202 176.300 -0.057 0.000 0.980 234 D CA 1.169 55.133 54.000 -0.061 0.000 0.831 234 D CB -0.534 40.257 40.800 -0.015 0.000 0.987 234 D HN 0.235 nan 8.370 nan 0.000 0.460 235 F N 1.771 121.650 119.950 -0.119 0.000 2.192 235 F HA -0.245 4.282 4.527 0.000 0.000 0.301 235 F C 2.048 177.765 175.800 -0.138 0.000 1.079 235 F CA 1.580 59.518 58.000 -0.102 0.000 1.303 235 F CB -0.039 38.915 39.000 -0.076 0.000 1.024 235 F HN -0.065 nan 8.300 nan 0.000 0.494 236 A N -0.320 122.373 122.820 -0.211 0.000 1.855 236 A HA -0.107 4.213 4.320 0.000 0.000 0.213 236 A C 2.131 179.393 177.584 -0.537 0.000 1.195 236 A CA 1.028 52.818 52.037 -0.411 0.000 0.610 236 A CB -0.755 17.958 19.000 -0.478 0.000 0.837 236 A HN 0.406 nan 8.150 nan 0.000 0.444 237 Q N -0.126 119.328 119.800 -0.575 0.000 2.234 237 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 237 Q C 1.978 177.843 176.000 -0.226 0.000 0.980 237 Q CA 1.867 57.441 55.803 -0.382 0.000 0.869 237 Q CB -0.202 28.383 28.738 -0.256 0.000 0.912 237 Q HN 0.797 nan 8.270 nan 0.000 0.436 238 K N 0.853 121.105 120.400 -0.247 0.000 2.005 238 K HA -0.084 4.236 4.320 0.000 0.000 0.206 238 K C 1.444 177.911 176.600 -0.221 0.000 1.044 238 K CA 0.886 57.053 56.287 -0.201 0.000 0.942 238 K CB 0.111 32.491 32.500 -0.200 0.000 0.727 238 K HN 0.062 nan 8.250 nan 0.000 0.439 239 E N 0.430 120.424 120.200 -0.344 0.000 2.515 239 E HA -0.138 4.212 4.350 0.000 0.000 0.201 239 E C 1.270 177.769 176.600 -0.168 0.000 1.071 239 E CA 0.361 56.583 56.400 -0.297 0.000 0.880 239 E CB 0.046 29.463 29.700 -0.472 0.000 0.828 239 E HN 0.321 nan 8.360 nan 0.000 0.540 240 I N 0.579 121.070 120.570 -0.132 0.000 3.883 240 I HA 0.036 4.206 4.170 0.000 0.000 0.326 240 I C -0.193 175.910 176.117 -0.022 0.000 1.283 240 I CA 0.124 61.402 61.300 -0.038 0.000 1.161 240 I CB 0.139 38.156 38.000 0.028 0.000 1.012 240 I HN -0.112 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.669 118.700 -0.051 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 241 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667