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_F 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 0.000 174.987 174.900 0.145 0.000 0.946 5 G CA 0.000 45.158 45.100 0.097 0.000 0.502 6 T N -4.380 110.155 114.554 -0.031 0.000 2.669 6 T HA 0.669 5.019 4.350 0.000 0.000 0.283 6 T C 1.056 175.600 174.700 -0.260 0.000 1.019 6 T CA 0.494 62.570 62.100 -0.040 0.000 1.039 6 T CB 1.393 70.250 68.868 -0.019 0.000 1.374 6 T HN 2.620 nan 8.240 nan 0.000 0.523 7 G N -0.635 108.067 108.800 -0.165 0.000 2.175 7 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 7 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 7 G C 0.469 175.254 174.900 -0.191 0.000 0.982 7 G CA 0.429 45.419 45.100 -0.183 0.000 0.641 7 G HN 0.772 nan 8.290 nan 0.000 0.527 8 Y N 1.577 121.823 120.300 -0.090 0.000 2.497 8 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 8 Y C 2.321 178.177 175.900 -0.073 0.000 1.137 8 Y CA 1.454 59.519 58.100 -0.058 0.000 1.285 8 Y CB 0.160 38.604 38.460 -0.027 0.000 0.991 8 Y HN 0.504 nan 8.280 nan 0.000 0.556 9 D N -0.873 119.510 120.400 -0.027 0.000 2.342 9 D HA 0.008 4.648 4.640 0.000 0.000 0.221 9 D C 1.167 177.458 176.300 -0.014 0.000 1.101 9 D CA 0.300 54.257 54.000 -0.071 0.000 0.837 9 D CB -0.393 40.295 40.800 -0.187 0.000 0.938 9 D HN 0.363 nan 8.370 nan 0.000 0.508 10 L N -0.665 120.555 121.223 -0.005 0.000 2.354 10 L HA 0.148 4.488 4.340 0.000 0.000 0.212 10 L C 1.081 177.949 176.870 -0.002 0.000 1.091 10 L CA 0.208 55.051 54.840 0.006 0.000 0.828 10 L CB 0.194 42.244 42.059 -0.014 0.000 0.973 10 L HN -0.104 nan 8.230 nan 0.000 0.461 11 S N -0.560 115.133 115.700 -0.011 0.000 2.503 11 S HA 0.215 4.685 4.470 0.000 0.000 0.301 11 S C 0.671 175.254 174.600 -0.028 0.000 1.087 11 S CA -0.675 57.515 58.200 -0.016 0.000 1.042 11 S CB 1.517 64.708 63.200 -0.015 0.000 1.043 11 S HN 0.106 nan 8.310 nan 0.000 0.489 12 N N 2.505 121.182 118.700 -0.037 0.000 2.043 12 N HA -0.130 4.610 4.740 0.000 0.000 0.193 12 N C 1.493 176.939 175.510 -0.106 0.000 1.037 12 N CA 2.307 55.320 53.050 -0.062 0.000 0.851 12 N CB -0.326 38.132 38.487 -0.048 0.000 1.027 12 N HN 0.592 nan 8.380 nan 0.000 0.422 13 S N -0.540 115.090 115.700 -0.116 0.000 2.671 13 S HA 0.198 4.668 4.470 0.000 0.000 0.220 13 S C 0.333 174.777 174.600 -0.259 0.000 0.951 13 S CA -0.620 57.453 58.200 -0.211 0.000 0.932 13 S CB -0.425 62.650 63.200 -0.207 0.000 0.777 13 S HN 0.017 nan 8.310 nan 0.000 0.508 14 V N 2.740 122.569 119.914 -0.143 0.000 2.488 14 V HA 0.327 4.447 4.120 0.000 0.000 0.277 14 V C -0.107 175.960 176.094 -0.045 0.000 1.046 14 V CA -0.545 61.727 62.300 -0.047 0.000 0.986 14 V CB -0.372 31.500 31.823 0.081 0.000 0.989 14 V HN 0.379 nan 8.190 nan 0.000 0.475 15 F N 3.400 123.398 119.950 0.081 0.000 2.427 15 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 15 F C 1.109 176.930 175.800 0.036 0.000 1.100 15 F CA -0.028 57.997 58.000 0.042 0.000 1.191 15 F CB 1.262 40.266 39.000 0.008 0.000 1.128 15 F HN 0.630 nan 8.300 nan 0.000 0.533 16 S N 3.114 118.932 115.700 0.197 0.000 2.669 16 S HA 0.361 4.831 4.470 0.000 0.000 0.270 16 S C -2.117 172.340 174.600 -0.238 0.000 1.225 16 S CA -1.334 56.782 58.200 -0.140 0.000 0.991 16 S CB 1.106 64.450 63.200 0.240 0.000 0.987 16 S HN 0.379 nan 8.310 nan 0.000 0.552 17 P HA 0.122 nan 4.420 nan 0.000 0.247 17 P C 0.124 177.358 177.300 -0.111 0.000 1.215 17 P CA 0.910 63.856 63.100 -0.256 0.000 0.752 17 P CB -0.635 30.911 31.700 -0.257 0.000 0.927 18 G N -1.551 107.237 108.800 -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 0.915 175.802 174.900 -0.021 0.000 1.432 18 G CA -0.104 44.982 45.100 -0.024 0.000 0.978 18 G HN 0.111 nan 8.290 nan 0.000 0.513 19 G N 1.665 110.459 108.800 -0.010 0.000 2.418 19 G HA2 -0.413 3.547 3.960 0.000 0.000 0.259 19 G HA3 -0.413 3.547 3.960 0.000 0.000 0.259 19 G C 1.134 176.138 174.900 0.174 0.000 0.989 19 G CA 1.931 47.047 45.100 0.027 0.000 0.646 19 G HN 1.456 nan 8.290 nan 0.000 0.570 20 K N -3.330 117.124 120.400 0.092 0.000 8.086 20 K HA -0.243 4.077 4.320 0.000 0.000 0.197 20 K C 0.958 177.722 176.600 0.272 0.000 1.584 20 K CA 0.726 57.101 56.287 0.147 0.000 0.945 20 K CB -1.550 31.027 32.500 0.128 0.000 0.376 20 K HN 0.510 nan 8.250 nan 0.000 0.445 21 N N 0.276 118.882 118.700 -0.157 0.000 2.456 21 N HA -0.266 4.474 4.740 0.000 0.000 0.236 21 N C 0.860 176.334 175.510 -0.060 0.000 1.299 21 N CA 1.688 54.687 53.050 -0.086 0.000 0.822 21 N CB -0.604 37.849 38.487 -0.057 0.000 1.240 21 N HN 0.338 nan 8.380 nan 0.000 0.595 22 F N 0.171 119.999 119.950 -0.202 0.000 2.147 22 F HA -0.278 4.249 4.527 0.000 0.000 0.301 22 F C 2.507 177.905 175.800 -0.670 0.000 1.084 22 F CA 1.479 59.231 58.000 -0.412 0.000 1.268 22 F CB -0.175 38.554 39.000 -0.453 0.000 1.009 22 F HN 0.226 nan 8.300 nan 0.000 0.486 23 Q N -0.086 119.536 119.800 -0.296 0.000 2.124 23 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 23 Q C 2.609 178.549 176.000 -0.100 0.000 0.977 23 Q CA 1.295 56.960 55.803 -0.229 0.000 0.850 23 Q CB -0.781 27.895 28.738 -0.103 0.000 0.901 23 Q HN 0.327 nan 8.270 nan 0.000 0.429 24 V N 1.174 121.028 119.914 -0.099 0.000 2.427 24 V HA -0.225 3.895 4.120 0.000 0.000 0.248 24 V C 2.077 178.172 176.094 0.000 0.000 1.051 24 V CA 1.688 63.966 62.300 -0.037 0.000 1.048 24 V CB -0.404 31.386 31.823 -0.055 0.000 0.666 24 V HN 0.380 nan 8.190 nan 0.000 0.456 25 E N -0.822 119.351 120.200 -0.045 0.000 2.106 25 E HA -0.198 4.152 4.350 0.000 0.000 0.192 25 E C 2.188 178.939 176.600 0.251 0.000 0.984 25 E CA 1.289 57.717 56.400 0.047 0.000 0.806 25 E CB -0.135 29.537 29.700 -0.046 0.000 0.750 25 E HN 0.627 nan 8.360 nan 0.000 0.458 26 Y N 0.274 120.614 120.300 0.066 0.000 2.314 26 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 26 Y C 2.311 178.240 175.900 0.049 0.000 1.129 26 Y CA 0.428 58.571 58.100 0.071 0.000 1.201 26 Y CB -0.994 37.515 38.460 0.083 0.000 0.999 26 Y HN 0.023 nan 8.280 nan 0.000 0.541 27 A N -0.181 122.758 122.820 0.198 0.000 1.902 27 A HA -0.126 4.194 4.320 0.000 0.000 0.217 27 A C 2.530 180.182 177.584 0.113 0.000 1.181 27 A CA 1.787 53.898 52.037 0.123 0.000 0.623 27 A CB -1.132 17.921 19.000 0.087 0.000 0.818 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 V N 0.602 120.584 119.914 0.114 0.000 2.380 28 V HA -0.282 3.838 4.120 0.000 0.000 0.251 28 V C 2.528 178.678 176.094 0.092 0.000 1.063 28 V CA 2.229 64.588 62.300 0.098 0.000 1.055 28 V CB -0.607 31.270 31.823 0.090 0.000 0.657 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 K N 0.341 120.803 120.400 0.103 0.000 2.103 29 K HA -0.105 4.215 4.320 0.000 0.000 0.207 29 K C 2.269 178.905 176.600 0.060 0.000 1.048 29 K CA 1.609 57.939 56.287 0.071 0.000 0.930 29 K CB -0.828 31.704 32.500 0.052 0.000 0.716 29 K HN 0.508 nan 8.250 nan 0.000 0.444 30 A N 0.978 123.839 122.820 0.069 0.000 1.972 30 A HA -0.102 4.218 4.320 0.000 0.000 0.219 30 A C 2.475 180.099 177.584 0.067 0.000 1.169 30 A CA 1.440 53.513 52.037 0.060 0.000 0.635 30 A CB -0.495 18.543 19.000 0.062 0.000 0.810 30 A HN 0.068 nan 8.150 nan 0.000 0.446 31 V N 0.223 120.183 119.914 0.077 0.000 2.358 31 V HA -0.239 3.881 4.120 0.000 0.000 0.246 31 V C 2.267 178.403 176.094 0.070 0.000 1.047 31 V CA 2.108 64.458 62.300 0.083 0.000 1.035 31 V CB -0.920 30.957 31.823 0.090 0.000 0.658 31 V HN 0.646 nan 8.190 nan 0.000 0.452 32 E N 0.487 120.724 120.200 0.061 0.000 2.204 32 E HA -0.193 4.157 4.350 0.000 0.000 0.194 32 E C 1.901 178.525 176.600 0.039 0.000 0.989 32 E CA 0.929 57.358 56.400 0.048 0.000 0.824 32 E CB -0.277 29.450 29.700 0.045 0.000 0.756 32 E HN 0.583 nan 8.360 nan 0.000 0.477 33 N N 1.059 119.784 118.700 0.041 0.000 2.461 33 N HA -0.040 4.700 4.740 0.000 0.000 0.188 33 N C 0.346 175.879 175.510 0.039 0.000 1.134 33 N CA 0.181 53.251 53.050 0.034 0.000 0.878 33 N CB 0.317 38.822 38.487 0.031 0.000 0.972 33 N HN 0.027 nan 8.380 nan 0.000 0.456 34 G N -0.569 108.261 108.800 0.051 0.000 2.488 34 G HA2 0.251 4.211 3.960 0.000 0.000 0.318 34 G HA3 0.251 4.211 3.960 0.000 0.000 0.318 34 G C -0.405 174.524 174.900 0.048 0.000 1.188 34 G CA -0.282 44.853 45.100 0.059 0.000 0.944 34 G HN 0.054 nan 8.290 nan 0.000 0.495 35 T N -0.155 114.429 114.554 0.051 0.000 2.908 35 T HA 0.226 4.576 4.350 0.000 0.000 0.325 35 T C 0.859 175.575 174.700 0.026 0.000 1.092 35 T CA 0.680 62.801 62.100 0.034 0.000 1.125 35 T CB 0.513 69.404 68.868 0.039 0.000 1.016 35 T HN 0.588 nan 8.240 nan 0.000 0.550 36 T N 1.932 116.487 114.554 0.002 0.000 2.889 36 T HA 0.544 4.894 4.350 0.000 0.000 0.291 36 T C -0.313 174.388 174.700 0.003 0.000 0.995 36 T CA -0.631 61.470 62.100 0.001 0.000 1.092 36 T CB 0.177 69.034 68.868 -0.020 0.000 0.954 36 T HN 0.714 nan 8.240 nan 0.000 0.506 37 S N 4.182 119.894 115.700 0.019 0.000 2.588 37 S HA 0.836 5.306 4.470 0.000 0.000 0.275 37 S C -0.743 173.878 174.600 0.034 0.000 1.130 37 S CA -0.927 57.290 58.200 0.029 0.000 0.855 37 S CB 1.245 64.465 63.200 0.033 0.000 1.116 37 S HN 1.005 nan 8.310 nan 0.000 0.472 38 I N -2.340 118.258 120.570 0.048 0.000 3.352 38 I HA 1.006 5.176 4.170 0.000 0.000 0.316 38 I C -0.330 175.814 176.117 0.045 0.000 1.214 38 I CA -1.172 60.146 61.300 0.029 0.000 0.934 38 I CB 1.712 39.717 38.000 0.008 0.000 1.310 38 I HN 0.972 nan 8.210 nan 0.000 0.475 39 G N 1.825 110.608 108.800 -0.029 0.000 2.719 39 G HA2 0.743 4.703 3.960 0.000 0.000 0.298 39 G HA3 0.743 4.703 3.960 0.000 0.000 0.298 39 G C -1.601 173.203 174.900 -0.160 0.000 1.411 39 G CA -0.618 44.398 45.100 -0.141 0.000 0.991 39 G HN 0.623 nan 8.290 nan 0.000 0.509 40 I N 1.264 121.698 120.570 -0.227 0.000 2.478 40 I HA 0.363 4.533 4.170 0.000 0.000 0.287 40 I C -0.129 175.886 176.117 -0.170 0.000 1.042 40 I CA -0.828 60.384 61.300 -0.146 0.000 1.067 40 I CB 2.511 40.451 38.000 -0.100 0.000 1.233 40 I HN 0.325 nan 8.210 nan 0.000 0.431 41 K N 6.369 126.697 120.400 -0.119 0.000 2.276 41 K HA 0.490 4.810 4.320 0.000 0.000 0.285 41 K C -0.341 176.212 176.600 -0.077 0.000 1.062 41 K CA -0.447 55.775 56.287 -0.108 0.000 0.918 41 K CB 0.922 33.367 32.500 -0.092 0.000 1.055 41 K HN 0.866 nan 8.250 nan 0.000 0.477 42 C N 1.654 120.914 119.300 -0.066 0.000 2.451 42 C HA 0.345 4.805 4.460 0.000 0.000 0.391 42 C C 1.701 176.664 174.990 -0.045 0.000 1.286 42 C CA -0.635 58.357 59.018 -0.044 0.000 1.935 42 C CB 0.204 27.933 27.740 -0.018 0.000 2.188 42 C HN 1.049 nan 8.230 nan 0.000 0.523 43 N N 0.590 119.269 118.700 -0.035 0.000 2.417 43 N HA -0.191 4.549 4.740 0.000 0.000 0.187 43 N C 0.340 175.825 175.510 -0.041 0.000 1.027 43 N CA 1.690 54.717 53.050 -0.037 0.000 0.891 43 N CB -0.347 38.123 38.487 -0.028 0.000 0.956 43 N HN 0.926 nan 8.380 nan 0.000 0.442 44 D N -1.809 118.566 120.400 -0.041 0.000 2.672 44 D HA 0.245 4.885 4.640 0.000 0.000 0.287 44 D C 0.250 176.523 176.300 -0.046 0.000 1.559 44 D CA -0.282 53.692 54.000 -0.044 0.000 0.796 44 D CB 0.287 41.060 40.800 -0.044 0.000 1.181 44 D HN 0.295 nan 8.370 nan 0.000 0.458 45 G N -0.599 108.176 108.800 -0.042 0.000 2.428 45 G HA2 0.584 4.544 3.960 0.000 0.000 0.305 45 G HA3 0.584 4.544 3.960 0.000 0.000 0.305 45 G C -1.606 173.269 174.900 -0.042 0.000 1.260 45 G CA -0.063 45.017 45.100 -0.033 0.000 0.853 45 G HN 0.730 nan 8.290 nan 0.000 0.480 46 V N -2.952 116.933 119.914 -0.047 0.000 3.087 46 V HA 0.910 5.030 4.120 0.000 0.000 0.306 46 V C -0.906 175.049 176.094 -0.232 0.000 1.187 46 V CA -1.010 61.176 62.300 -0.189 0.000 0.999 46 V CB 1.398 33.051 31.823 -0.283 0.000 1.049 46 V HN 1.007 nan 8.190 nan 0.000 0.431 47 V N 2.504 122.176 119.914 -0.402 0.000 2.735 47 V HA 0.708 4.828 4.120 0.000 0.000 0.310 47 V C -1.036 174.719 176.094 -0.566 0.000 1.061 47 V CA -0.295 61.839 62.300 -0.277 0.000 0.913 47 V CB 1.818 33.580 31.823 -0.102 0.000 1.005 47 V HN 0.814 nan 8.190 nan 0.000 0.428 48 F N 2.130 122.094 119.950 0.024 0.000 2.540 48 F HA 0.888 5.415 4.527 -0.000 0.000 0.317 48 F C 0.296 176.079 175.800 -0.029 0.000 1.104 48 F CA -0.552 57.449 58.000 0.002 0.000 0.913 48 F CB 2.214 41.222 39.000 0.014 0.000 1.170 48 F HN 0.625 nan 8.300 nan 0.000 0.450 49 A N 1.862 124.767 122.820 0.141 0.000 2.539 49 A HA 0.883 5.203 4.320 0.000 0.000 0.296 49 A C -1.878 175.749 177.584 0.072 0.000 1.073 49 A CA -0.855 51.231 52.037 0.081 0.000 0.700 49 A CB 2.047 21.079 19.000 0.053 0.000 1.296 49 A HN 0.806 nan 8.150 nan 0.000 0.405 50 V N 0.539 120.488 119.914 0.059 0.000 3.147 50 V HA 0.629 4.749 4.120 0.000 0.000 0.306 50 V C -0.924 175.195 176.094 0.042 0.000 1.209 50 V CA -0.526 61.796 62.300 0.036 0.000 1.023 50 V CB 1.985 33.817 31.823 0.015 0.000 1.059 50 V HN 1.083 nan 8.190 nan 0.000 0.435 51 E N 3.762 123.965 120.200 0.005 0.000 2.200 51 E HA 0.412 4.762 4.350 0.000 0.000 0.283 51 E C -0.936 175.695 176.600 0.052 0.000 1.015 51 E CA -0.567 55.823 56.400 -0.018 0.000 0.819 51 E CB 1.056 30.660 29.700 -0.160 0.000 1.081 51 E HN 0.590 nan 8.360 nan 0.000 0.397 52 K N 5.527 126.006 120.400 0.131 0.000 2.414 52 K HA 0.291 4.611 4.320 0.000 0.000 0.251 52 K C -0.438 176.236 176.600 0.123 0.000 1.037 52 K CA -0.464 55.884 56.287 0.102 0.000 0.980 52 K CB 0.900 33.448 32.500 0.080 0.000 1.280 52 K HN 0.526 nan 8.250 nan 0.000 0.451 53 L N 4.533 125.820 121.223 0.107 0.000 2.559 53 L HA 0.078 4.418 4.340 0.000 0.000 0.274 53 L C 0.383 177.306 176.870 0.088 0.000 1.205 53 L CA 0.158 55.071 54.840 0.121 0.000 0.907 53 L CB 0.060 42.181 42.059 0.103 0.000 1.153 53 L HN 0.491 nan 8.230 nan 0.000 0.490 54 I N 3.802 124.423 120.570 0.084 0.000 2.260 54 I HA 0.000 4.170 4.170 0.000 0.000 0.297 54 I C 1.428 177.574 176.117 0.049 0.000 1.143 54 I CA -0.101 61.227 61.300 0.047 0.000 1.271 54 I CB 0.759 38.770 38.000 0.018 0.000 1.461 54 I HN 0.696 nan 8.210 nan 0.000 0.530 55 T N 2.617 117.198 114.554 0.045 0.000 2.759 55 T HA -0.126 4.224 4.350 0.000 0.000 0.269 55 T C 0.854 175.573 174.700 0.032 0.000 1.042 55 T CA 1.605 63.729 62.100 0.040 0.000 1.140 55 T CB -0.045 68.844 68.868 0.035 0.000 0.864 55 T HN 0.733 nan 8.240 nan 0.000 0.455 56 S N -1.436 114.279 115.700 0.025 0.000 2.636 56 S HA 0.389 4.859 4.470 0.000 0.000 0.268 56 S C -0.010 174.598 174.600 0.013 0.000 1.159 56 S CA -0.945 57.266 58.200 0.019 0.000 0.815 56 S CB 1.207 64.417 63.200 0.017 0.000 1.130 56 S HN -0.175 nan 8.310 nan 0.000 0.471 57 K N 0.701 121.106 120.400 0.009 0.000 2.283 57 K HA 0.153 4.473 4.320 0.000 0.000 0.202 57 K C 1.735 178.337 176.600 0.004 0.000 1.048 57 K CA 0.844 57.134 56.287 0.004 0.000 0.948 57 K CB -0.790 31.712 32.500 0.003 0.000 0.742 57 K HN 0.623 nan 8.250 nan 0.000 0.458 58 L N 0.523 121.750 121.223 0.007 0.000 2.275 58 L HA -0.115 4.225 4.340 0.000 0.000 0.215 58 L C 0.464 177.338 176.870 0.006 0.000 1.119 58 L CA 0.077 54.921 54.840 0.006 0.000 0.790 58 L CB -0.340 41.724 42.059 0.008 0.000 0.919 58 L HN 0.002 nan 8.230 nan 0.000 0.443 59 L N 0.642 121.869 121.223 0.008 0.000 2.500 59 L HA 0.021 4.361 4.340 0.000 0.000 0.272 59 L C 0.124 176.996 176.870 0.003 0.000 1.149 59 L CA 0.476 55.321 54.840 0.008 0.000 0.897 59 L CB 0.521 42.587 42.059 0.012 0.000 1.178 59 L HN -0.212 nan 8.230 nan 0.000 0.473 60 V N 7.210 127.125 119.914 0.002 0.000 2.493 60 V HA 0.033 4.153 4.120 0.000 0.000 0.292 60 V C -1.743 174.348 176.094 -0.005 0.000 1.016 60 V CA -1.138 61.161 62.300 -0.002 0.000 1.097 60 V CB -0.063 31.759 31.823 -0.002 0.000 0.947 60 V HN 0.666 nan 8.190 nan 0.000 0.479 61 P HA 0.107 nan 4.420 nan 0.000 0.268 61 P C 0.367 177.660 177.300 -0.011 0.000 1.205 61 P CA 0.150 63.241 63.100 -0.014 0.000 0.771 61 P CB 0.378 32.066 31.700 -0.021 0.000 0.858 62 Q N 0.281 120.076 119.800 -0.008 0.000 2.282 62 Q HA -0.240 4.100 4.340 0.000 0.000 0.182 62 Q C 1.083 177.077 176.000 -0.010 0.000 0.609 62 Q CA 1.409 57.210 55.803 -0.004 0.000 1.397 62 Q CB -1.531 27.202 28.738 -0.009 0.000 1.458 62 Q HN 0.534 nan 8.270 nan 0.000 0.852 63 K N 0.793 121.188 120.400 -0.008 0.000 2.098 63 K HA 0.103 4.423 4.320 0.000 0.000 0.203 63 K C 0.776 177.372 176.600 -0.006 0.000 1.051 63 K CA 0.411 56.690 56.287 -0.013 0.000 0.957 63 K CB 0.009 32.504 32.500 -0.009 0.000 0.738 63 K HN 0.299 nan 8.250 nan 0.000 0.447 64 N N 2.591 121.296 118.700 0.009 0.000 2.895 64 N HA 0.034 4.774 4.740 0.000 0.000 0.277 64 N C -0.572 174.957 175.510 0.032 0.000 1.185 64 N CA 0.060 53.122 53.050 0.021 0.000 1.106 64 N CB 0.473 38.977 38.487 0.028 0.000 1.422 64 N HN -0.164 nan 8.380 nan 0.000 0.521 65 V N 1.937 121.865 119.914 0.024 0.000 2.585 65 V HA -0.015 4.105 4.120 0.000 0.000 0.296 65 V C 1.469 177.609 176.094 0.077 0.000 1.035 65 V CA 0.340 62.673 62.300 0.057 0.000 1.084 65 V CB 1.088 32.910 31.823 -0.002 0.000 0.953 65 V HN 0.433 nan 8.190 nan 0.000 0.483 66 K N 3.422 123.875 120.400 0.087 0.000 2.313 66 K HA 0.348 4.668 4.320 0.000 0.000 0.197 66 K C 0.449 177.016 176.600 -0.055 0.000 1.061 66 K CA 0.149 56.438 56.287 0.003 0.000 0.980 66 K CB 0.396 32.870 32.500 -0.043 0.000 0.888 66 K HN 0.518 nan 8.250 nan 0.000 0.502 67 I N 2.547 123.159 120.570 0.070 0.000 2.588 67 I HA -0.029 4.141 4.170 0.000 0.000 0.283 67 I C -0.017 176.184 176.117 0.140 0.000 1.119 67 I CA 0.357 61.662 61.300 0.009 0.000 1.419 67 I CB 0.646 38.616 38.000 -0.050 0.000 1.394 67 I HN 0.120 nan 8.210 nan 0.000 0.562 68 Q N 4.311 124.089 119.800 -0.037 0.000 2.394 68 Q HA 0.542 4.882 4.340 0.000 0.000 0.273 68 Q C -1.125 174.754 176.000 -0.201 0.000 1.089 68 Q CA -0.739 55.065 55.803 0.001 0.000 0.812 68 Q CB 3.429 32.188 28.738 0.036 0.000 1.353 68 Q HN 0.499 nan 8.270 nan 0.000 0.438 69 V N 2.348 122.172 119.914 -0.151 0.000 2.612 69 V HA 0.560 4.680 4.120 0.000 0.000 0.301 69 V C -0.983 174.985 176.094 -0.209 0.000 1.046 69 V CA -0.390 61.720 62.300 -0.317 0.000 0.946 69 V CB 1.711 33.457 31.823 -0.128 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.287 126.026 119.914 -0.293 0.000 2.540 70 V HA 0.469 4.589 4.120 0.000 0.000 0.302 70 V C 0.231 176.186 176.094 -0.231 0.000 1.035 70 V CA 0.365 62.496 62.300 -0.281 0.000 0.873 70 V CB 1.082 32.617 31.823 -0.481 0.000 0.992 70 V HN 1.224 nan 8.190 nan 0.000 0.428 71 D N 3.264 123.595 120.400 -0.115 0.000 3.528 71 D HA -0.276 4.364 4.640 0.000 0.000 0.163 71 D C 1.106 177.426 176.300 0.033 0.000 1.069 71 D CA 2.225 56.218 54.000 -0.010 0.000 1.082 71 D CB -0.173 40.674 40.800 0.079 0.000 0.538 71 D HN 0.643 nan 8.370 nan 0.000 0.579 72 R N -1.675 118.906 120.500 0.135 0.000 2.521 72 R HA 0.197 4.537 4.340 0.000 0.000 0.289 72 R C 0.438 176.856 176.300 0.196 0.000 0.936 72 R CA 0.582 56.755 56.100 0.122 0.000 1.089 72 R CB 0.481 30.824 30.300 0.072 0.000 1.348 72 R HN 0.520 nan 8.270 nan 0.000 0.536 73 H N -1.031 118.016 119.070 -0.037 0.000 2.784 73 H HA 0.349 4.905 4.556 0.000 0.000 0.273 73 H C -0.023 175.296 175.328 -0.014 0.000 1.112 73 H CA -0.330 55.717 56.048 -0.001 0.000 1.162 73 H CB 0.462 30.215 29.762 -0.015 0.000 1.586 73 H HN -0.048 nan 8.280 nan 0.000 0.548 74 I N 1.131 121.481 120.570 -0.368 0.000 2.509 74 I HA 0.531 4.701 4.170 0.000 0.000 0.293 74 I C 0.138 175.967 176.117 -0.480 0.000 1.020 74 I CA -0.867 60.162 61.300 -0.452 0.000 1.088 74 I CB 2.317 39.855 38.000 -0.771 0.000 1.267 74 I HN 0.223 nan 8.210 nan 0.000 0.430 75 G N 4.052 112.572 108.800 -0.465 0.000 2.452 75 G HA2 0.618 4.578 3.960 0.000 0.000 0.324 75 G HA3 0.618 4.578 3.960 0.000 0.000 0.324 75 G C -1.363 173.021 174.900 -0.859 0.000 1.214 75 G CA -0.274 44.266 45.100 -0.933 0.000 0.947 75 G HN 0.667 nan 8.290 nan 0.000 0.478 76 C N 0.844 119.772 119.300 -0.621 0.000 2.535 76 C HA 0.782 5.242 4.460 0.000 0.000 0.319 76 C C -0.165 174.667 174.990 -0.263 0.000 1.171 76 C CA -0.706 58.148 59.018 -0.273 0.000 1.394 76 C CB 0.828 28.550 27.740 -0.030 0.000 1.990 76 C HN 0.654 nan 8.230 nan 0.000 0.466 77 V N 3.979 123.804 119.914 -0.147 0.000 3.007 77 V HA 0.925 5.045 4.120 0.000 0.000 0.311 77 V C -1.781 174.260 176.094 -0.088 0.000 1.120 77 V CA -0.350 61.802 62.300 -0.247 0.000 0.980 77 V CB 2.314 34.079 31.823 -0.097 0.000 1.033 77 V HN 0.942 nan 8.190 nan 0.000 0.429 78 Y N 1.279 121.619 120.300 0.066 0.000 2.609 78 Y HA 0.847 5.397 4.550 -0.000 0.000 0.336 78 Y C -0.673 175.267 175.900 0.067 0.000 1.129 78 Y CA -1.257 56.886 58.100 0.071 0.000 1.040 78 Y CB 1.353 39.851 38.460 0.063 0.000 1.310 78 Y HN 0.401 nan 8.280 nan 0.000 0.460 79 S N 0.700 116.569 115.700 0.280 0.000 2.500 79 S HA 0.907 5.377 4.470 0.000 0.000 0.301 79 S C 0.186 174.902 174.600 0.193 0.000 1.092 79 S CA -0.114 58.201 58.200 0.192 0.000 1.030 79 S CB 1.325 64.595 63.200 0.116 0.000 1.031 79 S HN 1.661 nan 8.310 nan 0.000 0.483 80 G N 1.474 110.373 108.800 0.165 0.000 2.217 80 G HA2 -0.021 3.939 3.960 0.000 0.000 0.173 80 G HA3 -0.021 3.939 3.960 0.000 0.000 0.173 80 G C -1.602 173.372 174.900 0.123 0.000 1.324 80 G CA -1.111 44.065 45.100 0.127 0.000 1.225 80 G HN 0.657 nan 8.290 nan 0.000 0.494 81 L N 2.139 123.417 121.223 0.093 0.000 2.385 81 L HA 0.235 4.575 4.340 0.000 0.000 0.281 81 L C 1.820 178.742 176.870 0.087 0.000 1.106 81 L CA -0.889 53.995 54.840 0.074 0.000 0.856 81 L CB 0.604 42.685 42.059 0.037 0.000 1.186 81 L HN 0.444 nan 8.230 nan 0.000 0.453 82 I N 4.913 125.567 120.570 0.138 0.000 2.151 82 I HA -0.160 4.010 4.170 0.000 0.000 0.243 82 I C -0.135 176.050 176.117 0.114 0.000 1.080 82 I CA 1.123 62.556 61.300 0.220 0.000 1.339 82 I CB -1.847 36.283 38.000 0.217 0.000 1.039 82 I HN 0.480 nan 8.210 nan 0.000 0.409 83 P HA -0.141 nan 4.420 nan 0.000 0.216 83 P C 1.189 178.510 177.300 0.034 0.000 1.153 83 P CA 1.528 64.661 63.100 0.055 0.000 0.858 83 P CB -0.009 31.712 31.700 0.037 0.000 0.789 84 D N -1.079 119.325 120.400 0.006 0.000 2.149 84 D HA -0.113 4.527 4.640 0.000 0.000 0.198 84 D C 2.210 178.508 176.300 -0.003 0.000 0.990 84 D CA 1.643 55.680 54.000 0.062 0.000 0.839 84 D CB -1.124 39.719 40.800 0.071 0.000 0.948 84 D HN 0.140 nan 8.370 nan 0.000 0.460 85 G N 0.501 109.060 108.800 -0.402 0.000 2.433 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 85 G C 1.680 176.219 174.900 -0.602 0.000 1.186 85 G CA 0.499 44.837 45.100 -1.272 0.000 0.779 85 G HN 0.205 nan 8.290 nan 0.000 0.543 86 R N -0.610 119.791 120.500 -0.165 0.000 2.096 86 R HA -0.153 4.187 4.340 0.000 0.000 0.240 86 R C 2.339 178.665 176.300 0.044 0.000 1.139 86 R CA 1.666 57.798 56.100 0.053 0.000 0.952 86 R CB -0.658 29.710 30.300 0.113 0.000 0.854 86 R HN 0.590 nan 8.270 nan 0.000 0.436 87 H N 0.631 119.709 119.070 0.012 0.000 2.319 87 H HA -0.168 4.388 4.556 0.000 0.000 0.297 87 H C 1.876 177.251 175.328 0.079 0.000 1.097 87 H CA 1.898 58.001 56.048 0.092 0.000 1.285 87 H CB -0.164 29.708 29.762 0.184 0.000 1.368 87 H HN 0.085 nan 8.280 nan 0.000 0.495 88 L N -0.193 121.048 121.223 0.029 0.000 2.093 88 L HA -0.085 4.255 4.340 0.000 0.000 0.208 88 L C 2.252 178.973 176.870 -0.248 0.000 1.085 88 L CA 1.172 55.879 54.840 -0.222 0.000 0.755 88 L CB -0.540 41.259 42.059 -0.433 0.000 0.904 88 L HN 0.273 nan 8.230 nan 0.000 0.435 89 V N -0.212 119.615 119.914 -0.145 0.000 2.379 89 V HA -0.256 3.864 4.120 0.000 0.000 0.245 89 V C 2.177 178.211 176.094 -0.101 0.000 1.044 89 V CA 1.964 64.216 62.300 -0.080 0.000 1.036 89 V CB -0.876 30.963 31.823 0.027 0.000 0.664 89 V HN 0.540 nan 8.190 nan 0.000 0.453 90 N N 0.144 118.775 118.700 -0.115 0.000 2.104 90 N HA -0.269 4.471 4.740 0.000 0.000 0.190 90 N C 2.026 177.422 175.510 -0.190 0.000 1.024 90 N CA 1.500 54.477 53.050 -0.123 0.000 0.853 90 N CB -0.185 38.232 38.487 -0.118 0.000 1.008 90 N HN 0.288 nan 8.380 nan 0.000 0.424 91 R N 1.025 121.335 120.500 -0.317 0.000 2.073 91 R HA -0.034 4.306 4.340 0.000 0.000 0.234 91 R C 2.194 178.304 176.300 -0.318 0.000 1.134 91 R CA 1.739 57.573 56.100 -0.443 0.000 0.952 91 R CB -1.028 28.762 30.300 -0.851 0.000 0.850 91 R HN 0.216 nan 8.270 nan 0.000 0.433 92 G N 0.099 108.750 108.800 -0.249 0.000 2.442 92 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 92 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 92 G C 1.454 176.410 174.900 0.093 0.000 1.141 92 G CA 0.916 45.998 45.100 -0.029 0.000 0.763 92 G HN 0.352 nan 8.290 nan 0.000 0.554 93 R N 0.278 120.765 120.500 -0.022 0.000 2.075 93 R HA -0.013 4.327 4.340 0.000 0.000 0.232 93 R C 2.603 178.887 176.300 -0.028 0.000 1.126 93 R CA 1.463 57.543 56.100 -0.034 0.000 0.963 93 R CB -0.254 30.016 30.300 -0.050 0.000 0.858 93 R HN 0.482 nan 8.270 nan 0.000 0.435 94 E N 0.237 120.401 120.200 -0.060 0.000 2.077 94 E HA -0.214 4.136 4.350 0.000 0.000 0.193 94 E C 1.882 178.468 176.600 -0.023 0.000 0.989 94 E CA 0.968 57.337 56.400 -0.052 0.000 0.800 94 E CB 0.007 29.654 29.700 -0.087 0.000 0.746 94 E HN 0.192 nan 8.360 nan 0.000 0.452 95 E N 0.848 121.027 120.200 -0.036 0.000 2.085 95 E HA -0.175 4.175 4.350 0.000 0.000 0.194 95 E C 1.847 178.513 176.600 0.110 0.000 0.994 95 E CA 1.414 57.819 56.400 0.009 0.000 0.801 95 E CB -0.193 29.471 29.700 -0.060 0.000 0.743 95 E HN 0.273 nan 8.360 nan 0.000 0.453 96 A N 0.266 123.153 122.820 0.112 0.000 1.897 96 A HA 0.052 4.372 4.320 0.000 0.000 0.215 96 A C 2.356 180.013 177.584 0.122 0.000 1.181 96 A CA 1.700 53.804 52.037 0.110 0.000 0.620 96 A CB -0.768 18.231 19.000 -0.002 0.000 0.821 96 A HN 0.324 nan 8.150 nan 0.000 0.443 97 A N -0.414 122.445 122.820 0.065 0.000 1.902 97 A HA -0.106 4.214 4.320 0.000 0.000 0.217 97 A C 2.497 180.112 177.584 0.050 0.000 1.181 97 A CA 2.199 54.263 52.037 0.046 0.000 0.623 97 A CB -1.025 17.982 19.000 0.011 0.000 0.818 97 A HN 0.670 nan 8.150 nan 0.000 0.443 98 S N -1.294 114.435 115.700 0.049 0.000 2.359 98 S HA -0.219 4.251 4.470 0.000 0.000 0.224 98 S C 1.832 176.438 174.600 0.010 0.000 1.035 98 S CA 1.857 60.065 58.200 0.013 0.000 1.018 98 S CB -0.583 62.629 63.200 0.019 0.000 0.876 98 S HN 0.572 nan 8.310 nan 0.000 0.448 99 F N 2.250 122.195 119.950 -0.009 0.000 2.102 99 F HA 0.001 4.528 4.527 0.000 0.000 0.298 99 F C 2.371 178.196 175.800 0.043 0.000 1.105 99 F CA 2.174 60.213 58.000 0.065 0.000 1.239 99 F CB -0.512 38.593 39.000 0.175 0.000 0.991 99 F HN 0.223 nan 8.300 nan 0.000 0.474 100 K N 0.635 121.217 120.400 0.303 0.000 2.026 100 K HA -0.256 4.064 4.320 0.000 0.000 0.208 100 K C 2.379 178.977 176.600 -0.003 0.000 1.048 100 K CA 1.710 58.103 56.287 0.178 0.000 0.929 100 K CB -0.358 32.221 32.500 0.130 0.000 0.713 100 K HN 0.234 nan 8.250 nan 0.000 0.439 101 K N 0.455 120.828 120.400 -0.044 0.000 2.074 101 K HA -0.205 4.115 4.320 0.000 0.000 0.209 101 K C 2.139 178.626 176.600 -0.188 0.000 1.048 101 K CA 1.616 57.846 56.287 -0.095 0.000 0.926 101 K CB -0.126 32.323 32.500 -0.086 0.000 0.713 101 K HN 0.164 nan 8.250 nan 0.000 0.444 102 L N -0.186 120.819 121.223 -0.364 0.000 2.127 102 L HA -0.037 4.303 4.340 0.000 0.000 0.203 102 L C 1.296 177.810 176.870 -0.592 0.000 1.080 102 L CA 1.493 55.978 54.840 -0.591 0.000 0.768 102 L CB -0.155 41.312 42.059 -0.987 0.000 0.924 102 L HN 0.176 nan 8.230 nan 0.000 0.444 103 Y N -1.083 119.046 120.300 -0.284 0.000 2.458 103 Y HA 0.224 4.774 4.550 -0.000 0.000 0.256 103 Y C 1.767 177.594 175.900 -0.122 0.000 1.159 103 Y CA -0.000 57.935 58.100 -0.274 0.000 1.261 103 Y CB -0.009 38.107 38.460 -0.574 0.000 1.119 103 Y HN 0.152 nan 8.280 nan 0.000 0.524 104 K N -0.249 120.167 120.400 0.025 0.000 4.378 104 K HA -0.254 4.066 4.320 0.000 0.000 0.416 104 K C 0.472 177.120 176.600 0.080 0.000 0.469 104 K CA 1.967 58.278 56.287 0.040 0.000 1.807 104 K CB -1.708 30.810 32.500 0.030 0.000 0.965 104 K HN 0.308 nan 8.250 nan 0.000 0.530 105 T N 2.610 117.247 114.554 0.138 0.000 2.897 105 T HA 0.452 4.802 4.350 0.000 0.000 0.294 105 T C -2.683 172.150 174.700 0.222 0.000 1.004 105 T CA -1.830 60.359 62.100 0.148 0.000 1.106 105 T CB 0.896 69.858 68.868 0.157 0.000 0.949 105 T HN 0.202 nan 8.240 nan 0.000 0.520 106 P HA 0.147 nan 4.420 nan 0.000 0.268 106 P C 0.120 177.417 177.300 -0.005 0.000 1.205 106 P CA -0.405 62.672 63.100 -0.038 0.000 0.771 106 P CB 0.331 31.800 31.700 -0.385 0.000 0.858 107 I N 4.713 125.250 120.570 -0.055 0.000 2.741 107 I HA 0.021 4.191 4.170 0.000 0.000 0.288 107 I C -2.164 173.853 176.117 -0.168 0.000 1.192 107 I CA -1.629 59.379 61.300 -0.486 0.000 1.426 107 I CB 0.019 37.722 38.000 -0.495 0.000 1.367 107 I HN 0.247 nan 8.210 nan 0.000 0.563 108 P HA 0.059 nan 4.420 nan 0.000 0.271 108 P C 0.498 177.723 177.300 -0.125 0.000 1.218 108 P CA -0.308 62.720 63.100 -0.120 0.000 0.780 108 P CB 0.548 32.175 31.700 -0.121 0.000 0.901 109 I N 4.665 125.148 120.570 -0.145 0.000 2.208 109 I HA -0.138 4.032 4.170 0.000 0.000 0.245 109 I C -0.815 175.251 176.117 -0.086 0.000 1.097 109 I CA 1.383 62.646 61.300 -0.062 0.000 1.363 109 I CB -2.753 35.224 38.000 -0.037 0.000 1.051 109 I HN 0.441 nan 8.210 nan 0.000 0.413 110 P HA -0.113 nan 4.420 nan 0.000 0.215 110 P C 1.757 178.967 177.300 -0.150 0.000 1.157 110 P CA 2.115 65.164 63.100 -0.085 0.000 0.863 110 P CB -0.054 31.677 31.700 0.052 0.000 0.787 111 A N -0.933 121.816 122.820 -0.117 0.000 1.883 111 A HA -0.240 4.080 4.320 0.000 0.000 0.217 111 A C 2.160 179.647 177.584 -0.162 0.000 1.186 111 A CA 1.689 53.650 52.037 -0.126 0.000 0.624 111 A CB -1.927 16.952 19.000 -0.203 0.000 0.822 111 A HN 0.154 nan 8.150 nan 0.000 0.444 112 F N 1.024 120.788 119.950 -0.311 0.000 2.134 112 F HA -0.068 4.459 4.527 0.000 0.000 0.299 112 F C 2.517 178.083 175.800 -0.390 0.000 1.097 112 F CA 1.054 58.861 58.000 -0.321 0.000 1.264 112 F CB -0.608 38.220 39.000 -0.288 0.000 1.001 112 F HN 0.256 nan 8.300 nan 0.000 0.479 113 A N -0.202 122.324 122.820 -0.490 0.000 1.883 113 A HA -0.289 4.031 4.320 0.000 0.000 0.217 113 A C 1.966 178.982 177.584 -0.947 0.000 1.186 113 A CA 2.217 53.787 52.037 -0.779 0.000 0.624 113 A CB -1.327 16.905 19.000 -1.280 0.000 0.822 113 A HN 0.485 nan 8.150 nan 0.000 0.444 114 D N -1.241 118.801 120.400 -0.597 0.000 2.178 114 D HA -0.114 4.526 4.640 0.000 0.000 0.202 114 D C 2.180 178.328 176.300 -0.253 0.000 0.974 114 D CA 0.791 54.629 54.000 -0.271 0.000 0.841 114 D CB -0.009 40.775 40.800 -0.027 0.000 0.953 114 D HN 0.171 nan 8.370 nan 0.000 0.478 115 R N -0.022 120.269 120.500 -0.349 0.000 2.081 115 R HA -0.064 4.276 4.340 0.000 0.000 0.235 115 R C 2.431 178.505 176.300 -0.376 0.000 1.131 115 R CA 0.616 56.534 56.100 -0.302 0.000 0.960 115 R CB -0.939 29.165 30.300 -0.327 0.000 0.856 115 R HN 0.359 nan 8.270 nan 0.000 0.436 116 L N -0.563 120.266 121.223 -0.657 0.000 2.093 116 L HA -0.059 4.281 4.340 0.000 0.000 0.208 116 L C 2.474 179.153 176.870 -0.318 0.000 1.085 116 L CA 1.339 55.815 54.840 -0.606 0.000 0.755 116 L CB -0.873 40.608 42.059 -0.963 0.000 0.904 116 L HN 0.306 nan 8.230 nan 0.000 0.435 117 G N -0.754 107.880 108.800 -0.277 0.000 2.433 117 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 117 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 117 G C 1.471 176.398 174.900 0.044 0.000 1.186 117 G CA 0.211 45.315 45.100 0.005 0.000 0.779 117 G HN 0.275 nan 8.290 nan 0.000 0.543 118 Q N -0.560 119.262 119.800 0.037 0.000 2.124 118 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 118 Q C 2.207 178.285 176.000 0.130 0.000 0.977 118 Q CA 1.105 56.951 55.803 0.072 0.000 0.850 118 Q CB -0.481 28.295 28.738 0.064 0.000 0.901 118 Q HN 0.651 nan 8.270 nan 0.000 0.429 119 Y N 1.121 121.406 120.300 -0.023 0.000 2.163 119 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 119 Y C 2.270 178.269 175.900 0.165 0.000 1.136 119 Y CA 0.960 59.095 58.100 0.058 0.000 1.147 119 Y CB -0.186 38.235 38.460 -0.065 0.000 0.987 119 Y HN -0.167 nan 8.280 nan 0.000 0.509 120 V N 0.666 120.596 119.914 0.026 0.000 2.358 120 V HA -0.279 3.841 4.120 0.000 0.000 0.246 120 V C 2.450 178.612 176.094 0.113 0.000 1.047 120 V CA 2.172 64.461 62.300 -0.019 0.000 1.035 120 V CB -0.680 31.059 31.823 -0.141 0.000 0.658 120 V HN 0.426 nan 8.190 nan 0.000 0.452 121 Q N 0.290 120.132 119.800 0.070 0.000 2.170 121 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 121 Q C 2.266 178.285 176.000 0.033 0.000 0.976 121 Q CA 1.992 57.819 55.803 0.041 0.000 0.858 121 Q CB -0.272 28.478 28.738 0.020 0.000 0.907 121 Q HN 0.612 nan 8.270 nan 0.000 0.433 122 A N 0.118 122.983 122.820 0.075 0.000 1.940 122 A HA -0.190 4.130 4.320 0.000 0.000 0.219 122 A C 1.277 178.860 177.584 -0.003 0.000 1.176 122 A CA 1.659 53.720 52.037 0.041 0.000 0.631 122 A CB -0.842 18.212 19.000 0.090 0.000 0.814 122 A HN 0.489 nan 8.150 nan 0.000 0.446 123 H N -0.305 118.748 119.070 -0.029 0.000 2.572 123 H HA 0.132 4.688 4.556 -0.000 0.000 0.278 123 H C 1.365 176.660 175.328 -0.056 0.000 1.050 123 H CA 1.233 57.264 56.048 -0.029 0.000 1.168 123 H CB -0.109 29.628 29.762 -0.042 0.000 1.316 123 H HN 0.608 nan 8.280 nan 0.000 0.610 124 T N -3.439 111.101 114.554 -0.023 0.000 3.170 124 T HA 0.197 4.547 4.350 0.000 0.000 0.288 124 T C 1.182 175.745 174.700 -0.227 0.000 0.992 124 T CA -0.175 61.866 62.100 -0.099 0.000 0.909 124 T CB -0.163 68.656 68.868 -0.081 0.000 1.133 124 T HN 0.229 nan 8.240 nan 0.000 0.530 125 L N -0.415 120.593 121.223 -0.358 0.000 2.513 125 L HA 0.452 4.792 4.340 0.000 0.000 0.222 125 L C -0.344 176.038 176.870 -0.812 0.000 1.096 125 L CA 0.007 54.444 54.840 -0.672 0.000 0.857 125 L CB 0.185 41.644 42.059 -1.000 0.000 1.026 125 L HN 0.288 nan 8.230 nan 0.000 0.469 126 Y N -1.441 118.795 120.300 -0.108 0.000 2.576 126 Y HA 0.187 4.737 4.550 -0.000 0.000 0.346 126 Y C 0.753 176.596 175.900 -0.095 0.000 1.018 126 Y CA -1.400 56.641 58.100 -0.098 0.000 1.050 126 Y CB 0.715 39.110 38.460 -0.107 0.000 1.280 126 Y HN -0.050 nan 8.280 nan 0.000 0.474 127 N N -1.199 117.553 118.700 0.086 0.000 2.322 127 N HA -0.027 4.713 4.740 0.000 0.000 0.194 127 N C 0.463 175.979 175.510 0.011 0.000 1.126 127 N CA 0.547 53.609 53.050 0.021 0.000 0.845 127 N CB 0.181 38.671 38.487 0.005 0.000 0.976 127 N HN 0.507 nan 8.380 nan 0.000 0.475 128 S N -0.326 115.387 115.700 0.022 0.000 2.548 128 S HA 0.103 4.573 4.470 0.000 0.000 0.215 128 S C 0.705 175.274 174.600 -0.051 0.000 0.976 128 S CA -0.135 58.047 58.200 -0.031 0.000 0.908 128 S CB -0.270 62.887 63.200 -0.072 0.000 0.781 128 S HN 0.266 nan 8.310 nan 0.000 0.519 129 V N -1.046 118.847 119.914 -0.035 0.000 3.102 129 V HA 0.713 4.833 4.120 0.000 0.000 0.312 129 V C -0.554 175.510 176.094 -0.049 0.000 1.135 129 V CA -1.539 60.721 62.300 -0.065 0.000 1.022 129 V CB 1.773 33.525 31.823 -0.120 0.000 1.056 129 V HN 0.355 nan 8.190 nan 0.000 0.436 130 R N 1.814 122.270 120.500 -0.074 0.000 2.604 130 R HA 0.695 5.035 4.340 0.000 0.000 0.287 130 R C -2.769 173.467 176.300 -0.107 0.000 0.970 130 R CA -1.740 54.312 56.100 -0.080 0.000 0.946 130 R CB 1.981 32.222 30.300 -0.099 0.000 1.127 130 R HN 0.613 nan 8.270 nan 0.000 0.473 131 P HA 0.067 nan 4.420 nan 0.000 0.272 131 P C -0.969 176.258 177.300 -0.123 0.000 1.240 131 P CA -0.116 62.964 63.100 -0.032 0.000 0.791 131 P CB 0.329 32.040 31.700 0.019 0.000 0.978 132 F N 0.093 119.999 119.950 -0.074 0.000 2.495 132 F HA 0.270 4.797 4.527 0.000 0.000 0.365 132 F C 1.792 177.566 175.800 -0.044 0.000 1.090 132 F CA 0.615 58.557 58.000 -0.096 0.000 1.235 132 F CB 0.077 38.999 39.000 -0.129 0.000 1.119 132 F HN 0.289 nan 8.300 nan 0.000 0.562 133 G N 3.204 112.063 108.800 0.099 0.000 3.639 133 G HA2 0.437 4.397 3.960 0.000 0.000 0.279 133 G HA3 0.437 4.397 3.960 0.000 0.000 0.279 133 G C -0.766 174.195 174.900 0.101 0.000 1.312 133 G CA 0.029 45.179 45.100 0.083 0.000 1.355 133 G HN 0.568 nan 8.290 nan 0.000 0.595 134 V N -4.259 115.729 119.914 0.123 0.000 3.178 134 V HA 0.822 4.942 4.120 0.000 0.000 0.302 134 V C -0.602 175.557 176.094 0.109 0.000 1.262 134 V CA -1.095 61.270 62.300 0.108 0.000 1.030 134 V CB 1.742 33.589 31.823 0.040 0.000 1.074 134 V HN -0.031 nan 8.190 nan 0.000 0.438 135 S N 0.830 116.611 115.700 0.135 0.000 2.482 135 S HA 0.813 5.283 4.470 0.000 0.000 0.303 135 S C -0.310 174.401 174.600 0.185 0.000 1.091 135 S CA -0.417 57.862 58.200 0.133 0.000 1.057 135 S CB 1.764 65.033 63.200 0.115 0.000 1.031 135 S HN 0.988 nan 8.310 nan 0.000 0.485 136 T N 3.391 118.066 114.554 0.203 0.000 2.812 136 T HA 0.526 4.876 4.350 0.000 0.000 0.282 136 T C -0.399 174.515 174.700 0.356 0.000 0.990 136 T CA -0.362 61.918 62.100 0.300 0.000 0.960 136 T CB 0.551 69.576 68.868 0.260 0.000 0.948 136 T HN 0.432 nan 8.240 nan 0.000 0.438 137 I N 5.259 126.011 120.570 0.303 0.000 2.339 137 I HA 0.614 4.784 4.170 0.000 0.000 0.290 137 I C -0.583 175.767 176.117 0.388 0.000 0.994 137 I CA -0.779 60.667 61.300 0.244 0.000 1.191 137 I CB 0.665 38.775 38.000 0.183 0.000 1.343 137 I HN 0.654 nan 8.210 nan 0.000 0.458 138 F N 3.823 123.965 119.950 0.319 0.000 2.711 138 F HA 0.984 5.511 4.527 -0.000 0.000 0.313 138 F C -0.199 175.896 175.800 0.493 0.000 1.141 138 F CA -0.715 57.436 58.000 0.253 0.000 0.941 138 F CB 1.527 40.603 39.000 0.127 0.000 1.349 138 F HN 0.598 nan 8.300 nan 0.000 0.464 139 G N -0.857 108.290 108.800 0.579 0.000 2.324 139 G HA2 0.624 4.584 3.960 0.000 0.000 0.293 139 G HA3 0.624 4.584 3.960 0.000 0.000 0.293 139 G C -1.050 174.096 174.900 0.409 0.000 1.297 139 G CA 0.098 45.495 45.100 0.495 0.000 0.853 139 G HN 2.095 nan 8.290 nan 0.000 0.535 140 G N -2.331 106.645 108.800 0.294 0.000 2.348 140 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 140 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 140 G C -1.818 173.212 174.900 0.216 0.000 1.258 140 G CA 0.393 45.612 45.100 0.198 0.000 0.868 140 G HN 1.528 nan 8.290 nan 0.000 0.488 141 V N 1.781 121.810 119.914 0.192 0.000 2.581 141 V HA 0.717 4.837 4.120 0.000 0.000 0.303 141 V C -0.548 175.694 176.094 0.247 0.000 1.041 141 V CA -0.022 62.401 62.300 0.206 0.000 0.907 141 V CB 1.546 33.439 31.823 0.118 0.000 0.994 141 V HN 1.140 nan 8.190 nan 0.000 0.442 142 D N 2.039 122.582 120.400 0.238 0.000 2.798 142 D HA 0.229 4.869 4.640 0.000 0.000 0.308 142 D C 0.851 177.234 176.300 0.140 0.000 1.187 142 D CA -0.795 53.315 54.000 0.183 0.000 1.033 142 D CB 0.784 41.674 40.800 0.151 0.000 1.445 142 D HN 0.206 nan 8.370 nan 0.000 0.550 143 K N -0.758 119.702 120.400 0.100 0.000 2.207 143 K HA -0.225 4.095 4.320 0.000 0.000 0.208 143 K C -0.363 176.292 176.600 0.092 0.000 1.046 143 K CA 1.872 58.206 56.287 0.079 0.000 0.929 143 K CB -0.603 31.938 32.500 0.068 0.000 0.720 143 K HN 0.590 nan 8.250 nan 0.000 0.463 144 N N -0.980 117.805 118.700 0.142 0.000 2.703 144 N HA 0.319 5.059 4.740 0.000 0.000 0.283 144 N C -0.314 175.273 175.510 0.128 0.000 1.851 144 N CA 0.075 53.199 53.050 0.123 0.000 0.826 144 N CB 1.184 39.736 38.487 0.110 0.000 1.239 144 N HN 0.282 nan 8.380 nan 0.000 0.495 145 G N -0.489 108.367 108.800 0.094 0.000 2.483 145 G HA2 0.410 4.370 3.960 0.000 0.000 0.521 145 G HA3 0.410 4.370 3.960 0.000 0.000 0.521 145 G C -1.267 173.635 174.900 0.004 0.000 1.278 145 G CA -0.529 44.562 45.100 -0.015 0.000 0.965 145 G HN 0.776 nan 8.290 nan 0.000 0.504 146 A N -0.316 122.417 122.820 -0.146 0.000 2.306 146 A HA 0.947 5.267 4.320 0.000 0.000 0.330 146 A C -0.410 177.011 177.584 -0.271 0.000 1.146 146 A CA -0.093 51.922 52.037 -0.038 0.000 0.827 146 A CB 1.185 20.160 19.000 -0.042 0.000 1.178 146 A HN 1.519 nan 8.150 nan 0.000 0.490 147 H N -0.681 118.418 119.070 0.049 0.000 2.954 147 H HA 0.616 5.172 4.556 -0.000 0.000 0.361 147 H C -1.304 174.020 175.328 -0.006 0.000 1.122 147 H CA -0.460 55.598 56.048 0.017 0.000 1.217 147 H CB 1.522 31.391 29.762 0.178 0.000 1.776 147 H HN 0.598 nan 8.280 nan 0.000 0.533 148 L N 2.626 123.803 121.223 -0.077 0.000 2.362 148 L HA 0.626 4.966 4.340 0.000 0.000 0.271 148 L C -1.751 174.930 176.870 -0.316 0.000 1.002 148 L CA -0.474 54.311 54.840 -0.092 0.000 0.818 148 L CB 1.019 43.027 42.059 -0.084 0.000 1.298 148 L HN 0.651 nan 8.230 nan 0.000 0.420 149 Y N 3.894 124.062 120.300 -0.220 0.000 2.562 149 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 149 Y C -0.563 175.124 175.900 -0.355 0.000 1.045 149 Y CA -0.641 57.279 58.100 -0.300 0.000 1.028 149 Y CB 2.321 40.247 38.460 -0.890 0.000 1.297 149 Y HN 0.579 nan 8.280 nan 0.000 0.463 150 M N 3.542 123.218 119.600 0.126 0.000 2.327 150 M HA 0.599 5.079 4.480 0.000 0.000 0.298 150 M C -2.355 174.119 176.300 0.289 0.000 1.065 150 M CA -0.995 54.338 55.300 0.054 0.000 0.916 150 M CB 1.598 34.011 32.600 -0.311 0.000 1.630 150 M HN 0.628 nan 8.290 nan 0.000 0.442 151 L N 4.861 126.262 121.223 0.295 0.000 2.325 151 L HA 0.596 4.936 4.340 0.000 0.000 0.281 151 L C -0.805 176.166 176.870 0.167 0.000 1.004 151 L CA -0.004 55.002 54.840 0.275 0.000 0.823 151 L CB 1.374 43.592 42.059 0.266 0.000 1.236 151 L HN 0.623 nan 8.230 nan 0.000 0.415 152 E N 5.118 125.403 120.200 0.142 0.000 2.312 152 E HA 0.354 4.704 4.350 0.000 0.000 0.259 152 E C -2.054 174.595 176.600 0.083 0.000 1.122 152 E CA -2.293 54.172 56.400 0.108 0.000 0.922 152 E CB 0.357 30.121 29.700 0.106 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 1.078 178.425 177.300 0.079 0.000 1.148 153 P CA 1.275 64.436 63.100 0.101 0.000 0.779 153 P CB 0.215 31.976 31.700 0.102 0.000 0.780 154 S N -2.266 113.465 115.700 0.052 0.000 2.496 154 S HA 0.188 4.658 4.470 0.000 0.000 0.224 154 S C 1.759 176.370 174.600 0.018 0.000 0.996 154 S CA 0.760 58.974 58.200 0.024 0.000 0.927 154 S CB -0.970 62.237 63.200 0.012 0.000 0.774 154 S HN 0.259 nan 8.310 nan 0.000 0.524 155 G N 0.644 109.463 108.800 0.032 0.000 2.195 155 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 155 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 155 G C 0.154 175.068 174.900 0.024 0.000 0.990 155 G CA 0.135 45.256 45.100 0.034 0.000 0.639 155 G HN 0.886 nan 8.290 nan 0.000 0.514 156 S N 0.570 116.249 115.700 -0.036 0.000 2.549 156 S HA 0.624 5.094 4.470 0.000 0.000 0.283 156 S C -0.144 174.380 174.600 -0.125 0.000 1.320 156 S CA 0.616 58.700 58.200 -0.192 0.000 1.058 156 S CB 0.248 63.381 63.200 -0.112 0.000 0.882 156 S HN 1.690 nan 8.310 nan 0.000 0.498 157 Y N 1.495 121.529 120.300 -0.443 0.000 2.592 157 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 157 Y C -1.789 173.825 175.900 -0.477 0.000 1.136 157 Y CA -1.820 56.145 58.100 -0.225 0.000 1.042 157 Y CB 0.241 38.708 38.460 0.012 0.000 1.325 157 Y HN 0.673 nan 8.280 nan 0.000 0.457 158 W N 0.652 122.270 121.300 0.530 0.000 3.042 158 W HA 0.711 5.371 4.660 -0.000 0.000 0.342 158 W C -0.123 176.543 176.519 0.246 0.000 1.240 158 W CA -1.421 56.077 57.345 0.255 0.000 1.166 158 W CB 2.062 31.435 29.460 -0.145 0.000 1.469 158 W HN 0.952 nan 8.180 nan 0.000 0.579 159 G N 0.576 109.480 108.800 0.174 0.000 2.415 159 G HA2 0.522 4.482 3.960 0.000 0.000 0.269 159 G HA3 0.522 4.482 3.960 0.000 0.000 0.269 159 G C -1.891 172.859 174.900 -0.250 0.000 1.209 159 G CA 0.000 44.903 45.100 -0.329 0.000 0.835 159 G HN 0.345 nan 8.290 nan 0.000 0.534 160 Y N -0.126 120.050 120.300 -0.207 0.000 2.570 160 Y HA 0.399 4.949 4.550 0.000 0.000 0.345 160 Y C 1.321 177.149 175.900 -0.120 0.000 1.014 160 Y CA -0.962 57.076 58.100 -0.103 0.000 1.063 160 Y CB 2.722 41.150 38.460 -0.054 0.000 1.272 160 Y HN 0.508 nan 8.280 nan 0.000 0.477 161 K N 0.765 121.212 120.400 0.077 0.000 2.166 161 K HA 0.308 4.628 4.320 0.000 0.000 0.201 161 K C 0.397 177.011 176.600 0.024 0.000 1.052 161 K CA 0.743 57.035 56.287 0.010 0.000 0.969 161 K CB 0.396 32.892 32.500 -0.006 0.000 0.761 161 K HN 0.789 nan 8.250 nan 0.000 0.459 162 G N -0.312 108.539 108.800 0.083 0.000 2.718 162 G HA2 0.679 4.639 3.960 0.000 0.000 0.295 162 G HA3 0.679 4.639 3.960 0.000 0.000 0.295 162 G C -1.914 173.012 174.900 0.044 0.000 1.421 162 G CA -0.456 44.663 45.100 0.032 0.000 0.902 162 G HN 0.149 nan 8.290 nan 0.000 0.501 163 A N -0.649 122.132 122.820 -0.064 0.000 2.594 163 A HA 1.068 5.388 4.320 0.000 0.000 0.295 163 A C -0.549 176.970 177.584 -0.109 0.000 1.071 163 A CA 0.015 51.939 52.037 -0.188 0.000 0.685 163 A CB 1.625 20.331 19.000 -0.489 0.000 1.285 163 A HN 2.492 nan 8.150 nan 0.000 0.405 164 A N 0.047 122.808 122.820 -0.098 0.000 2.594 164 A HA 0.970 5.290 4.320 0.000 0.000 0.295 164 A C -0.537 177.035 177.584 -0.021 0.000 1.071 164 A CA 0.061 52.077 52.037 -0.036 0.000 0.685 164 A CB 1.608 20.602 19.000 -0.010 0.000 1.285 164 A HN 2.081 nan 8.150 nan 0.000 0.405 165 T N -0.698 113.861 114.554 0.008 0.000 2.840 165 T HA 0.763 5.113 4.350 0.000 0.000 0.317 165 T C -0.066 174.655 174.700 0.036 0.000 1.401 165 T CA 1.134 63.251 62.100 0.028 0.000 1.028 165 T CB 1.177 70.072 68.868 0.045 0.000 1.317 165 T HN 2.896 nan 8.240 nan 0.000 0.495 166 G N 2.591 111.416 108.800 0.042 0.000 2.549 166 G HA2 -0.046 3.914 3.960 0.000 0.000 0.404 166 G HA3 -0.046 3.914 3.960 0.000 0.000 0.404 166 G C 0.312 175.227 174.900 0.024 0.000 1.292 166 G CA 0.487 45.610 45.100 0.039 0.000 0.935 166 G HN 0.985 nan 8.290 nan 0.000 0.512 167 K N -0.294 120.116 120.400 0.016 0.000 2.071 167 K HA -0.088 4.232 4.320 0.000 0.000 0.217 167 K C 2.326 178.922 176.600 -0.007 0.000 1.054 167 K CA 3.099 59.387 56.287 0.002 0.000 0.937 167 K CB -0.837 31.658 32.500 -0.009 0.000 0.719 167 K HN 1.293 nan 8.250 nan 0.000 0.454 168 G N -0.146 108.646 108.800 -0.014 0.000 3.609 168 G HA2 -0.000 3.960 3.960 0.000 0.000 0.280 168 G HA3 -0.000 3.960 3.960 0.000 0.000 0.280 168 G C 0.847 175.744 174.900 -0.004 0.000 1.155 168 G CA -0.007 45.083 45.100 -0.017 0.000 0.876 168 G HN 0.368 nan 8.290 nan 0.000 0.535 169 R N 0.029 120.532 120.500 0.006 0.000 2.117 169 R HA -0.205 4.135 4.340 0.000 0.000 0.243 169 R C 1.752 178.061 176.300 0.014 0.000 1.143 169 R CA 1.764 57.871 56.100 0.012 0.000 0.968 169 R CB -0.327 29.986 30.300 0.021 0.000 0.863 169 R HN 0.345 nan 8.270 nan 0.000 0.444 170 Q N 1.394 121.202 119.800 0.014 0.000 2.050 170 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 170 Q C 2.383 178.390 176.000 0.013 0.000 0.980 170 Q CA 2.309 58.121 55.803 0.015 0.000 0.840 170 Q CB -0.169 28.576 28.738 0.012 0.000 0.898 170 Q HN 0.372 nan 8.270 nan 0.000 0.424 171 S N 1.179 116.884 115.700 0.007 0.000 2.351 171 S HA -0.248 4.222 4.470 0.000 0.000 0.220 171 S C 2.133 176.742 174.600 0.015 0.000 1.035 171 S CA 1.184 59.389 58.200 0.009 0.000 1.031 171 S CB -0.848 62.354 63.200 0.003 0.000 0.928 171 S HN 0.533 nan 8.310 nan 0.000 0.433 172 A N 2.095 124.923 122.820 0.014 0.000 1.873 172 A HA -0.217 4.103 4.320 0.000 0.000 0.218 172 A C 2.096 179.691 177.584 0.019 0.000 1.193 172 A CA 1.915 53.963 52.037 0.017 0.000 0.629 172 A CB -0.676 18.330 19.000 0.011 0.000 0.826 172 A HN 0.483 nan 8.150 nan 0.000 0.447 173 K N -0.496 119.916 120.400 0.020 0.000 2.074 173 K HA -0.155 4.165 4.320 0.000 0.000 0.209 173 K C 2.333 178.948 176.600 0.025 0.000 1.048 173 K CA 1.236 57.539 56.287 0.027 0.000 0.926 173 K CB -0.399 32.121 32.500 0.033 0.000 0.713 173 K HN 0.484 nan 8.250 nan 0.000 0.444 174 A N 1.850 124.683 122.820 0.021 0.000 1.865 174 A HA -0.216 4.104 4.320 0.000 0.000 0.217 174 A C 1.997 179.593 177.584 0.020 0.000 1.191 174 A CA 1.616 53.664 52.037 0.019 0.000 0.623 174 A CB -0.356 18.654 19.000 0.016 0.000 0.826 174 A HN 0.198 nan 8.150 nan 0.000 0.444 175 E N -0.113 120.100 120.200 0.023 0.000 2.077 175 E HA -0.148 4.202 4.350 0.000 0.000 0.193 175 E C 2.033 178.649 176.600 0.026 0.000 0.989 175 E CA 0.750 57.167 56.400 0.028 0.000 0.800 175 E CB -0.481 29.241 29.700 0.036 0.000 0.746 175 E HN 0.432 nan 8.360 nan 0.000 0.452 176 L N 1.416 122.653 121.223 0.023 0.000 2.046 176 L HA -0.160 4.180 4.340 0.000 0.000 0.208 176 L C 2.165 179.047 176.870 0.019 0.000 1.077 176 L CA 1.579 56.431 54.840 0.020 0.000 0.747 176 L CB -1.185 40.886 42.059 0.021 0.000 0.896 176 L HN 0.206 nan 8.230 nan 0.000 0.432 177 E N -0.418 119.794 120.200 0.020 0.000 2.153 177 E HA -0.220 4.130 4.350 0.000 0.000 0.194 177 E C 2.107 178.713 176.600 0.010 0.000 0.988 177 E CA 0.890 57.299 56.400 0.015 0.000 0.811 177 E CB 0.028 29.737 29.700 0.015 0.000 0.746 177 E HN 0.502 nan 8.360 nan 0.000 0.466 178 K N 0.734 121.142 120.400 0.013 0.000 2.002 178 K HA -0.116 4.204 4.320 0.000 0.000 0.209 178 K C 2.285 178.892 176.600 0.012 0.000 1.048 178 K CA 0.990 57.284 56.287 0.012 0.000 0.930 178 K CB -0.218 32.292 32.500 0.017 0.000 0.714 178 K HN 0.064 nan 8.250 nan 0.000 0.438 179 L N 1.278 122.509 121.223 0.015 0.000 2.013 179 L HA -0.186 4.154 4.340 0.000 0.000 0.212 179 L C 1.470 178.341 176.870 0.003 0.000 1.073 179 L CA 0.814 55.661 54.840 0.011 0.000 0.753 179 L CB -0.758 41.307 42.059 0.011 0.000 0.890 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.767 116.458 115.700 -0.015 0.000 2.651 185 S HA 0.789 5.259 4.470 0.000 0.000 0.291 185 S C 1.018 175.635 174.600 0.028 0.000 1.141 185 S CA -0.033 58.169 58.200 0.002 0.000 1.027 185 S CB 1.595 64.797 63.200 0.004 0.000 1.043 185 S HN 1.242 nan 8.310 nan 0.000 0.530 186 A N 1.929 124.795 122.820 0.075 0.000 1.892 186 A HA -0.111 4.209 4.320 0.000 0.000 0.218 186 A C 2.289 180.010 177.584 0.229 0.000 1.188 186 A CA 1.766 53.921 52.037 0.197 0.000 0.631 186 A CB -0.957 18.184 19.000 0.236 0.000 0.822 186 A HN 0.819 nan 8.150 nan 0.000 0.447 187 R N -0.319 120.293 120.500 0.187 0.000 2.083 187 R HA -0.099 4.241 4.340 0.000 0.000 0.237 187 R C 2.213 178.462 176.300 -0.086 0.000 1.137 187 R CA 1.694 57.830 56.100 0.060 0.000 0.951 187 R CB -0.370 29.958 30.300 0.047 0.000 0.851 187 R HN 0.564 nan 8.270 nan 0.000 0.434 188 E N -0.295 119.857 120.200 -0.079 0.000 2.047 188 E HA -0.085 4.265 4.350 0.000 0.000 0.191 188 E C 1.921 178.423 176.600 -0.163 0.000 0.987 188 E CA 1.376 57.684 56.400 -0.153 0.000 0.799 188 E CB -0.351 29.289 29.700 -0.099 0.000 0.752 188 E HN 0.340 nan 8.360 nan 0.000 0.449 189 A N 0.962 123.730 122.820 -0.087 0.000 1.948 189 A HA -0.182 4.138 4.320 0.000 0.000 0.220 189 A C 2.595 180.112 177.584 -0.111 0.000 1.177 189 A CA 1.712 53.703 52.037 -0.077 0.000 0.636 189 A CB -0.736 18.241 19.000 -0.039 0.000 0.815 189 A HN 0.152 nan 8.150 nan 0.000 0.449 190 V N 0.016 119.840 119.914 -0.150 0.000 2.343 190 V HA -0.304 3.816 4.120 0.000 0.000 0.247 190 V C 2.455 178.425 176.094 -0.208 0.000 1.051 190 V CA 2.463 64.629 62.300 -0.224 0.000 1.036 190 V CB -0.712 30.872 31.823 -0.398 0.000 0.654 190 V HN 0.584 nan 8.190 nan 0.000 0.451 191 K N -0.481 119.743 120.400 -0.293 0.000 2.001 191 K HA -0.206 4.114 4.320 0.000 0.000 0.208 191 K C 2.335 178.808 176.600 -0.212 0.000 1.048 191 K CA 1.404 57.445 56.287 -0.409 0.000 0.932 191 K CB -0.305 31.585 32.500 -1.018 0.000 0.715 191 K HN 0.235 nan 8.250 nan 0.000 0.437 192 Q N 0.828 120.508 119.800 -0.199 0.000 2.112 192 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 192 Q C 1.958 177.986 176.000 0.047 0.000 0.987 192 Q CA 2.141 57.945 55.803 0.001 0.000 0.858 192 Q CB -0.451 28.272 28.738 -0.025 0.000 0.905 192 Q HN 0.385 nan 8.270 nan 0.000 0.420 193 A N -0.119 122.698 122.820 -0.004 0.000 1.877 193 A HA -0.101 4.219 4.320 0.000 0.000 0.216 193 A C 2.248 179.882 177.584 0.083 0.000 1.186 193 A CA 1.954 54.003 52.037 0.019 0.000 0.620 193 A CB -1.121 17.864 19.000 -0.024 0.000 0.822 193 A HN 0.452 nan 8.150 nan 0.000 0.443 194 A N -0.330 122.547 122.820 0.095 0.000 1.940 194 A HA -0.185 4.135 4.320 0.000 0.000 0.219 194 A C 2.116 179.887 177.584 0.312 0.000 1.176 194 A CA 2.093 54.252 52.037 0.204 0.000 0.631 194 A CB -0.428 18.664 19.000 0.153 0.000 0.814 194 A HN 0.603 nan 8.150 nan 0.000 0.446 195 K N -0.060 120.487 120.400 0.245 0.000 1.973 195 K HA -0.077 4.243 4.320 0.000 0.000 0.210 195 K C 1.864 178.592 176.600 0.213 0.000 1.045 195 K CA 1.523 57.947 56.287 0.228 0.000 0.937 195 K CB -0.373 32.272 32.500 0.241 0.000 0.721 195 K HN 0.424 nan 8.250 nan 0.000 0.438 196 I N 1.925 122.586 120.570 0.151 0.000 2.181 196 I HA -0.354 3.816 4.170 0.000 0.000 0.247 196 I C 2.394 178.572 176.117 0.101 0.000 1.081 196 I CA 1.459 62.821 61.300 0.104 0.000 1.340 196 I CB -0.765 37.275 38.000 0.067 0.000 1.036 196 I HN 0.310 nan 8.210 nan 0.000 0.417 197 I N -0.172 120.472 120.570 0.123 0.000 2.202 197 I HA -0.294 3.876 4.170 0.000 0.000 0.242 197 I C 2.710 178.831 176.117 0.008 0.000 1.091 197 I CA 1.833 63.163 61.300 0.050 0.000 1.368 197 I CB -0.911 37.128 38.000 0.066 0.000 1.058 197 I HN 0.157 nan 8.210 nan 0.000 0.410 198 Y N 1.036 121.373 120.300 0.061 0.000 2.128 198 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 198 Y C 1.567 177.509 175.900 0.070 0.000 1.154 198 Y CA 0.726 58.896 58.100 0.117 0.000 1.149 198 Y CB -0.666 37.906 38.460 0.186 0.000 0.976 198 Y HN 0.019 nan 8.280 nan 0.000 0.505 202 H N 0.626 119.568 119.070 -0.213 0.000 2.555 202 H HA 0.207 4.763 4.556 0.000 0.000 0.269 202 H C 1.485 176.712 175.328 -0.169 0.000 0.988 202 H CA 1.721 57.568 56.048 -0.334 0.000 1.178 202 H CB 0.221 29.569 29.762 -0.691 0.000 1.373 202 H HN 0.410 nan 8.280 nan 0.000 0.588 203 E N 0.398 120.481 120.200 -0.194 0.000 2.204 203 E HA -0.105 4.245 4.350 0.000 0.000 0.195 203 E C 0.748 177.234 176.600 -0.190 0.000 0.990 203 E CA 1.154 57.448 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 0.598 nan 8.360 nan 0.000 0.477 204 D N -0.812 119.491 120.400 -0.162 0.000 2.332 204 D HA 0.033 4.673 4.640 0.000 0.000 0.244 204 D C 0.189 176.400 176.300 -0.149 0.000 1.136 204 D CA 0.357 54.286 54.000 -0.118 0.000 0.884 204 D CB -0.171 40.584 40.800 -0.074 0.000 0.906 204 D HN 0.160 nan 8.370 nan 0.000 0.520 205 N N 0.001 118.541 118.700 -0.267 0.000 2.170 205 N HA -0.068 4.672 4.740 0.000 0.000 0.230 205 N C -0.818 174.429 175.510 -0.440 0.000 1.402 205 N CA -0.244 52.651 53.050 -0.258 0.000 0.830 205 N CB 0.303 38.685 38.487 -0.176 0.000 1.259 205 N HN -0.041 nan 8.380 nan 0.000 0.532 206 K N 1.085 121.209 120.400 -0.459 0.000 2.161 206 K HA -0.031 4.289 4.320 0.000 0.000 0.260 206 K C -0.943 175.591 176.600 -0.111 0.000 1.158 206 K CA 0.391 56.457 56.287 -0.368 0.000 1.172 206 K CB 0.022 32.413 32.500 -0.181 0.000 0.917 206 K HN 0.054 nan 8.250 nan 0.000 0.410 207 D N 3.239 123.755 120.400 0.193 0.000 2.299 207 D HA 0.528 5.168 4.640 0.000 0.000 0.243 207 D C -0.766 175.634 176.300 0.167 0.000 0.982 207 D CA -0.754 53.352 54.000 0.177 0.000 0.924 207 D CB 0.882 41.715 40.800 0.056 0.000 1.238 207 D HN 0.452 nan 8.370 nan 0.000 0.484 208 F N -0.651 119.184 119.950 -0.191 0.000 2.675 208 F HA 0.657 5.184 4.527 -0.000 0.000 0.324 208 F C -0.939 174.736 175.800 -0.209 0.000 1.106 208 F CA -1.010 56.845 58.000 -0.242 0.000 0.970 208 F CB 1.392 40.110 39.000 -0.470 0.000 1.385 208 F HN 0.192 nan 8.300 nan 0.000 0.489 209 E N 1.631 121.740 120.200 -0.152 0.000 2.234 209 E HA 0.485 4.835 4.350 0.000 0.000 0.266 209 E C -2.035 174.560 176.600 -0.008 0.000 0.877 209 E CA -1.111 55.166 56.400 -0.204 0.000 0.758 209 E CB 2.305 31.963 29.700 -0.070 0.000 1.170 209 E HN 0.764 nan 8.360 nan 0.000 0.415 210 L N 3.366 124.551 121.223 -0.063 0.000 2.334 210 L HA 0.453 4.793 4.340 0.000 0.000 0.277 210 L C -0.832 176.087 176.870 0.082 0.000 1.075 210 L CA 0.134 55.034 54.840 0.100 0.000 0.804 210 L CB 1.354 43.501 42.059 0.147 0.000 1.174 210 L HN 0.655 nan 8.230 nan 0.000 0.438 211 E N 4.556 124.815 120.200 0.098 0.000 2.263 211 E HA 0.591 4.941 4.350 0.000 0.000 0.268 211 E C -1.618 175.023 176.600 0.069 0.000 0.884 211 E CA -0.476 55.983 56.400 0.097 0.000 0.766 211 E CB 1.417 31.188 29.700 0.118 0.000 1.196 211 E HN 0.643 nan 8.360 nan 0.000 0.416 212 I N 2.150 122.741 120.570 0.036 0.000 2.828 212 I HA 0.490 4.660 4.170 0.000 0.000 0.302 212 I C -0.515 175.534 176.117 -0.113 0.000 1.101 212 I CA -0.822 60.461 61.300 -0.029 0.000 1.031 212 I CB 2.225 40.171 38.000 -0.089 0.000 1.231 212 I HN 0.536 nan 8.210 nan 0.000 0.427 213 S N 2.982 118.622 115.700 -0.100 0.000 2.579 213 S HA 0.825 5.295 4.470 0.000 0.000 0.272 213 S C -1.899 172.791 174.600 0.151 0.000 1.141 213 S CA -0.676 57.419 58.200 -0.175 0.000 0.843 213 S CB 2.613 65.538 63.200 -0.459 0.000 1.122 213 S HN 0.802 nan 8.310 nan 0.000 0.468 214 W N -0.568 120.617 121.300 -0.192 0.000 3.005 214 W HA 0.773 5.433 4.660 0.000 0.000 0.343 214 W C -1.946 174.540 176.519 -0.056 0.000 1.243 214 W CA -2.179 55.128 57.345 -0.064 0.000 1.186 214 W CB 0.652 30.060 29.460 -0.086 0.000 1.453 214 W HN 1.151 nan 8.180 nan 0.000 0.575 215 C N 3.097 122.437 119.300 0.066 0.000 2.781 215 C HA 0.696 5.156 4.460 0.000 0.000 0.348 215 C C -0.887 174.017 174.990 -0.143 0.000 1.051 215 C CA 0.009 58.989 59.018 -0.063 0.000 1.347 215 C CB -0.057 27.777 27.740 0.158 0.000 1.846 215 C HN 0.718 nan 8.230 nan 0.000 0.473 216 S N 4.113 119.604 115.700 -0.348 0.000 2.502 216 S HA 0.486 4.956 4.470 0.000 0.000 0.304 216 S C 0.603 175.070 174.600 -0.221 0.000 1.097 216 S CA -0.638 57.394 58.200 -0.280 0.000 1.045 216 S CB 1.326 64.278 63.200 -0.414 0.000 1.019 216 S HN 0.934 nan 8.310 nan 0.000 0.481 217 L N 5.204 126.353 121.223 -0.122 0.000 2.079 217 L HA 0.033 4.373 4.340 0.000 0.000 0.210 217 L C 1.837 178.644 176.870 -0.105 0.000 1.081 217 L CA 2.570 57.358 54.840 -0.086 0.000 0.752 217 L CB -0.711 41.320 42.059 -0.047 0.000 0.896 217 L HN 0.815 nan 8.230 nan 0.000 0.433 218 S N -1.689 113.936 115.700 -0.125 0.000 2.582 218 S HA 0.450 4.920 4.470 0.000 0.000 0.249 218 S C 0.997 175.500 174.600 -0.161 0.000 1.072 218 S CA -0.089 58.044 58.200 -0.111 0.000 1.115 218 S CB -0.281 62.874 63.200 -0.076 0.000 0.790 218 S HN 0.431 nan 8.310 nan 0.000 0.459 219 G N 0.691 109.445 108.800 -0.077 0.000 4.008 219 G HA2 0.391 4.351 3.960 0.000 0.000 0.278 219 G HA3 0.391 4.351 3.960 0.000 0.000 0.278 219 G C -0.176 174.743 174.900 0.032 0.000 1.021 219 G CA -0.341 44.750 45.100 -0.015 0.000 0.833 219 G HN 0.469 nan 8.290 nan 0.000 0.454 220 L N 0.894 122.115 121.223 -0.003 0.000 2.331 220 L HA 0.471 4.811 4.340 0.000 0.000 0.275 220 L C -0.087 176.818 176.870 0.058 0.000 1.022 220 L CA -1.307 53.566 54.840 0.055 0.000 0.812 220 L CB 1.872 43.953 42.059 0.036 0.000 1.257 220 L HN 0.136 nan 8.230 nan 0.000 0.435 221 H N 3.883 122.980 119.070 0.045 0.000 2.690 221 H HA 0.340 4.896 4.556 0.000 0.000 0.314 221 H C -1.290 174.107 175.328 0.115 0.000 1.069 221 H CA 0.020 56.105 56.048 0.061 0.000 1.436 221 H CB 0.782 30.566 29.762 0.036 0.000 1.462 221 H HN 0.558 nan 8.280 nan 0.000 0.511 222 K N 4.466 124.670 120.400 -0.327 0.000 2.477 222 K HA 0.250 4.570 4.320 0.000 0.000 0.255 222 K C -1.116 175.472 176.600 -0.020 0.000 0.952 222 K CA -0.839 55.443 56.287 -0.008 0.000 0.826 222 K CB 1.880 34.464 32.500 0.139 0.000 1.331 222 K HN 0.204 nan 8.250 nan 0.000 0.437 223 F N 1.057 121.017 119.950 0.017 0.000 2.384 223 F HA 0.167 4.694 4.527 -0.000 0.000 0.338 223 F C 0.474 176.291 175.800 0.029 0.000 1.103 223 F CA -0.679 57.339 58.000 0.030 0.000 1.157 223 F CB 1.026 40.053 39.000 0.046 0.000 1.167 223 F HN 0.054 nan 8.300 nan 0.000 0.529 224 V N 4.480 124.416 119.914 0.036 0.000 2.470 224 V HA 0.236 4.356 4.120 0.000 0.000 0.276 224 V C -0.054 176.050 176.094 0.015 0.000 1.040 224 V CA -0.396 61.838 62.300 -0.111 0.000 1.008 224 V CB 0.251 31.879 31.823 -0.325 0.000 0.990 224 V HN 0.692 nan 8.190 nan 0.000 0.477 225 K N 2.740 123.154 120.400 0.024 0.000 2.372 225 K HA 0.793 5.113 4.320 0.000 0.000 0.251 225 K C 0.985 177.589 176.600 0.007 0.000 1.055 225 K CA -0.255 56.053 56.287 0.035 0.000 0.879 225 K CB 1.499 34.035 32.500 0.060 0.000 1.384 225 K HN 0.719 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 0.543 175.437 174.900 -0.009 0.000 1.306 226 G CA 1.157 46.258 45.100 0.002 0.000 1.002 226 G HN 0.755 nan 8.290 nan 0.000 0.545 227 D N -0.208 120.187 120.400 -0.007 0.000 2.106 227 D HA -0.088 4.552 4.640 0.000 0.000 0.191 227 D C 2.513 178.793 176.300 -0.033 0.000 0.997 227 D CA 1.586 55.578 54.000 -0.014 0.000 0.834 227 D CB -0.429 40.369 40.800 -0.005 0.000 0.956 227 D HN 0.292 nan 8.370 nan 0.000 0.448 228 L N 0.307 121.500 121.223 -0.049 0.000 2.079 228 L HA -0.111 4.229 4.340 0.000 0.000 0.210 228 L C 2.066 178.861 176.870 -0.126 0.000 1.081 228 L CA 1.205 55.982 54.840 -0.105 0.000 0.752 228 L CB -0.578 41.389 42.059 -0.154 0.000 0.896 228 L HN 0.041 nan 8.230 nan 0.000 0.433 229 L N -0.861 120.307 121.223 -0.091 0.000 2.005 229 L HA -0.187 4.153 4.340 0.000 0.000 0.207 229 L C 2.552 179.399 176.870 -0.038 0.000 1.072 229 L CA 1.951 56.749 54.840 -0.070 0.000 0.744 229 L CB -0.923 41.116 42.059 -0.035 0.000 0.895 229 L HN 0.385 nan 8.230 nan 0.000 0.433 230 Q N 0.176 119.961 119.800 -0.025 0.000 2.096 230 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 230 Q C 2.221 178.213 176.000 -0.014 0.000 0.982 230 Q CA 2.330 58.125 55.803 -0.014 0.000 0.850 230 Q CB -0.435 28.296 28.738 -0.012 0.000 0.901 230 Q HN 0.689 nan 8.270 nan 0.000 0.422 231 E N -1.074 119.112 120.200 -0.024 0.000 2.130 231 E HA -0.243 4.107 4.350 0.000 0.000 0.196 231 E C 1.607 178.205 176.600 -0.002 0.000 0.998 231 E CA 1.270 57.661 56.400 -0.016 0.000 0.806 231 E CB -0.260 29.418 29.700 -0.037 0.000 0.738 231 E HN 0.445 nan 8.360 nan 0.000 0.459 232 A N 0.970 123.770 122.820 -0.033 0.000 1.970 232 A HA -0.060 4.260 4.320 0.000 0.000 0.216 232 A C 2.113 179.718 177.584 0.035 0.000 1.170 232 A CA 0.802 52.828 52.037 -0.018 0.000 0.645 232 A CB -0.282 18.672 19.000 -0.077 0.000 0.816 232 A HN 0.304 nan 8.150 nan 0.000 0.447 233 I N 0.948 121.526 120.570 0.014 0.000 2.142 233 I HA -0.219 3.951 4.170 0.000 0.000 0.240 233 I C 1.855 177.899 176.117 -0.121 0.000 1.078 233 I CA 1.629 62.922 61.300 -0.011 0.000 1.343 233 I CB -1.522 36.496 38.000 0.029 0.000 1.046 233 I HN 0.317 nan 8.210 nan 0.000 0.405 234 D N 0.618 120.988 120.400 -0.049 0.000 2.092 234 D HA -0.251 4.389 4.640 0.000 0.000 0.193 234 D C 2.113 178.377 176.300 -0.060 0.000 0.994 234 D CA 1.169 55.134 54.000 -0.058 0.000 0.828 234 D CB -0.735 40.056 40.800 -0.014 0.000 0.963 234 D HN 0.283 nan 8.370 nan 0.000 0.450 235 F N 1.656 121.529 119.950 -0.129 0.000 2.184 235 F HA -0.288 4.239 4.527 0.000 0.000 0.301 235 F C 2.130 177.835 175.800 -0.158 0.000 1.076 235 F CA 1.767 59.697 58.000 -0.116 0.000 1.295 235 F CB 0.005 38.951 39.000 -0.090 0.000 1.026 235 F HN -0.055 nan 8.300 nan 0.000 0.494 236 A N -0.377 122.364 122.820 -0.132 0.000 1.850 236 A HA -0.116 4.204 4.320 0.000 0.000 0.212 236 A C 2.112 179.404 177.584 -0.486 0.000 1.208 236 A CA 1.048 52.873 52.037 -0.353 0.000 0.609 236 A CB -0.837 17.811 19.000 -0.586 0.000 0.860 236 A HN 0.393 nan 8.150 nan 0.000 0.448 237 Q N -0.110 119.353 119.800 -0.563 0.000 2.197 237 Q HA -0.234 4.106 4.340 0.000 0.000 0.207 237 Q C 1.993 177.874 176.000 -0.199 0.000 0.984 237 Q CA 2.003 57.605 55.803 -0.335 0.000 0.869 237 Q CB -0.266 28.343 28.738 -0.215 0.000 0.906 237 Q HN 0.793 nan 8.270 nan 0.000 0.426 238 K N 0.712 120.976 120.400 -0.227 0.000 2.044 238 K HA -0.086 4.234 4.320 0.000 0.000 0.204 238 K C 1.244 177.715 176.600 -0.216 0.000 1.049 238 K CA 0.923 57.091 56.287 -0.198 0.000 0.945 238 K CB 0.167 32.537 32.500 -0.216 0.000 0.724 238 K HN 0.112 nan 8.250 nan 0.000 0.440 239 E N 0.399 120.415 120.200 -0.306 0.000 2.494 239 E HA -0.050 4.300 4.350 0.000 0.000 0.193 239 E C 1.215 177.731 176.600 -0.141 0.000 1.074 239 E CA 0.035 56.279 56.400 -0.260 0.000 0.867 239 E CB 0.178 29.645 29.700 -0.388 0.000 0.924 239 E HN 0.325 nan 8.360 nan 0.000 0.502 240 I N 0.637 121.143 120.570 -0.106 0.000 3.793 240 I HA -0.001 4.169 4.170 0.000 0.000 0.315 240 I C -0.068 176.043 176.117 -0.010 0.000 1.275 240 I CA 0.271 61.560 61.300 -0.019 0.000 1.214 240 I CB 0.207 38.234 38.000 0.045 0.000 1.018 240 I HN -0.076 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 -0.028 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