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 3gpt_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 0.000 174.980 174.900 0.133 0.000 0.946 5 G CA 0.000 45.155 45.100 0.092 0.000 0.502 6 T N -4.223 110.317 114.554 -0.023 0.000 2.669 6 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 6 T C 1.072 175.629 174.700 -0.238 0.000 1.019 6 T CA 0.520 62.599 62.100 -0.034 0.000 1.039 6 T CB 1.384 70.237 68.868 -0.023 0.000 1.374 6 T HN 2.599 nan 8.240 nan 0.000 0.523 7 G N -0.621 108.084 108.800 -0.158 0.000 2.157 7 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 7 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 7 G C 0.454 175.237 174.900 -0.195 0.000 0.979 7 G CA 0.451 45.443 45.100 -0.180 0.000 0.650 7 G HN 0.770 nan 8.290 nan 0.000 0.529 8 Y N 1.515 121.758 120.300 -0.096 0.000 2.497 8 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 8 Y C 2.298 178.154 175.900 -0.073 0.000 1.137 8 Y CA 1.424 59.486 58.100 -0.064 0.000 1.285 8 Y CB 0.184 38.618 38.460 -0.044 0.000 0.991 8 Y HN 0.498 nan 8.280 nan 0.000 0.556 9 D N -0.866 119.523 120.400 -0.018 0.000 2.342 9 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 9 D C 1.093 177.417 176.300 0.039 0.000 1.101 9 D CA 0.308 54.291 54.000 -0.028 0.000 0.837 9 D CB -0.424 40.309 40.800 -0.112 0.000 0.938 9 D HN 0.363 nan 8.370 nan 0.000 0.508 10 L N -0.756 120.479 121.223 0.020 0.000 2.463 10 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 10 L C 1.050 177.929 176.870 0.015 0.000 1.088 10 L CA 0.100 54.956 54.840 0.026 0.000 0.849 10 L CB 0.244 42.300 42.059 -0.004 0.000 1.012 10 L HN -0.093 nan 8.230 nan 0.000 0.468 11 S N -0.479 115.224 115.700 0.005 0.000 2.503 11 S HA 0.218 4.688 4.470 -0.000 0.000 0.301 11 S C 0.659 175.251 174.600 -0.013 0.000 1.087 11 S CA -0.662 57.537 58.200 -0.003 0.000 1.042 11 S CB 1.516 64.712 63.200 -0.007 0.000 1.043 11 S HN 0.117 nan 8.310 nan 0.000 0.489 12 N N 2.545 121.231 118.700 -0.023 0.000 2.084 12 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 12 N C 1.354 176.808 175.510 -0.093 0.000 1.030 12 N CA 2.181 55.202 53.050 -0.048 0.000 0.849 12 N CB -0.206 38.259 38.487 -0.036 0.000 1.012 12 N HN 0.566 nan 8.380 nan 0.000 0.423 13 S N -0.694 114.943 115.700 -0.104 0.000 2.622 13 S HA 0.256 4.726 4.470 -0.000 0.000 0.236 13 S C 0.167 174.623 174.600 -0.240 0.000 0.956 13 S CA -0.710 57.372 58.200 -0.197 0.000 0.971 13 S CB -0.319 62.761 63.200 -0.200 0.000 0.782 13 S HN -0.007 nan 8.310 nan 0.000 0.468 14 V N 2.567 122.402 119.914 -0.133 0.000 2.498 14 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 14 V C -0.210 175.859 176.094 -0.042 0.000 1.048 14 V CA -0.641 61.633 62.300 -0.042 0.000 0.967 14 V CB -0.074 31.803 31.823 0.091 0.000 0.988 14 V HN 0.401 nan 8.190 nan 0.000 0.473 15 F N 3.463 123.459 119.950 0.078 0.000 2.438 15 F HA 0.352 4.879 4.527 -0.000 0.000 0.356 15 F C 1.132 176.941 175.800 0.014 0.000 1.099 15 F CA -0.024 57.997 58.000 0.035 0.000 1.185 15 F CB 1.199 40.200 39.000 0.002 0.000 1.115 15 F HN 0.632 nan 8.300 nan 0.000 0.526 16 S N 3.492 119.300 115.700 0.180 0.000 2.645 16 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 16 S C -2.061 172.384 174.600 -0.259 0.000 1.258 16 S CA -1.285 56.816 58.200 -0.166 0.000 0.990 16 S CB 1.017 64.356 63.200 0.232 0.000 0.967 16 S HN 0.386 nan 8.310 nan 0.000 0.556 17 P HA 0.118 nan 4.420 nan 0.000 0.247 17 P C 0.138 177.370 177.300 -0.114 0.000 1.215 17 P CA 0.948 63.888 63.100 -0.267 0.000 0.752 17 P CB -0.646 30.900 31.700 -0.256 0.000 0.927 18 G N -1.518 107.269 108.800 -0.021 0.000 2.626 18 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 18 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 18 G C 0.926 175.813 174.900 -0.022 0.000 1.385 18 G CA -0.094 44.991 45.100 -0.025 0.000 0.957 18 G HN 0.118 nan 8.290 nan 0.000 0.504 19 G N 1.744 110.540 108.800 -0.006 0.000 2.418 19 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.259 19 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.259 19 G C 1.133 176.141 174.900 0.179 0.000 0.989 19 G CA 1.916 47.038 45.100 0.037 0.000 0.646 19 G HN 1.460 nan 8.290 nan 0.000 0.570 20 K N -3.339 117.116 120.400 0.091 0.000 8.086 20 K HA -0.241 4.079 4.320 -0.000 0.000 0.197 20 K C 0.954 177.720 176.600 0.276 0.000 1.584 20 K CA 0.705 57.081 56.287 0.148 0.000 0.945 20 K CB -1.549 31.029 32.500 0.131 0.000 0.376 20 K HN 0.520 nan 8.250 nan 0.000 0.445 21 N N 0.252 118.860 118.700 -0.153 0.000 2.456 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.236 21 N C 0.874 176.348 175.510 -0.060 0.000 1.299 21 N CA 1.738 54.737 53.050 -0.085 0.000 0.822 21 N CB -0.658 37.795 38.487 -0.056 0.000 1.240 21 N HN 0.341 nan 8.380 nan 0.000 0.595 22 F N 0.173 119.991 119.950 -0.220 0.000 2.147 22 F HA -0.274 4.253 4.527 0.000 0.000 0.301 22 F C 2.499 177.874 175.800 -0.709 0.000 1.084 22 F CA 1.442 59.171 58.000 -0.451 0.000 1.268 22 F CB -0.161 38.553 39.000 -0.476 0.000 1.009 22 F HN 0.218 nan 8.300 nan 0.000 0.486 23 Q N -0.081 119.544 119.800 -0.292 0.000 2.170 23 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 23 Q C 2.585 178.520 176.000 -0.109 0.000 0.976 23 Q CA 1.266 56.942 55.803 -0.212 0.000 0.858 23 Q CB -0.712 27.978 28.738 -0.080 0.000 0.907 23 Q HN 0.333 nan 8.270 nan 0.000 0.433 24 V N 1.038 120.883 119.914 -0.115 0.000 2.427 24 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 24 V C 2.043 178.120 176.094 -0.027 0.000 1.051 24 V CA 1.583 63.851 62.300 -0.054 0.000 1.048 24 V CB -0.386 31.396 31.823 -0.067 0.000 0.666 24 V HN 0.368 nan 8.190 nan 0.000 0.456 25 E N -0.716 119.428 120.200 -0.093 0.000 2.106 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 25 E C 2.186 178.902 176.600 0.193 0.000 0.984 25 E CA 1.319 57.711 56.400 -0.012 0.000 0.806 25 E CB -0.146 29.477 29.700 -0.128 0.000 0.750 25 E HN 0.624 nan 8.360 nan 0.000 0.458 26 Y N 0.319 120.653 120.300 0.056 0.000 2.314 26 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 26 Y C 2.314 178.239 175.900 0.042 0.000 1.129 26 Y CA 0.434 58.572 58.100 0.062 0.000 1.201 26 Y CB -1.002 37.503 38.460 0.076 0.000 0.999 26 Y HN 0.026 nan 8.280 nan 0.000 0.541 27 A N -0.205 122.727 122.820 0.188 0.000 1.902 27 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 27 A C 2.527 180.173 177.584 0.104 0.000 1.181 27 A CA 1.726 53.832 52.037 0.115 0.000 0.623 27 A CB -1.132 17.914 19.000 0.077 0.000 0.818 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 V N 0.635 120.611 119.914 0.102 0.000 2.380 28 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 28 V C 2.541 178.688 176.094 0.088 0.000 1.063 28 V CA 2.249 64.602 62.300 0.089 0.000 1.055 28 V CB -0.608 31.263 31.823 0.079 0.000 0.657 28 V HN 0.447 nan 8.190 nan 0.000 0.455 29 K N 0.317 120.779 120.400 0.103 0.000 2.063 29 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 29 K C 2.289 178.926 176.600 0.062 0.000 1.048 29 K CA 1.622 57.956 56.287 0.078 0.000 0.928 29 K CB -0.849 31.693 32.500 0.070 0.000 0.713 29 K HN 0.504 nan 8.250 nan 0.000 0.442 30 A N 1.023 123.884 122.820 0.068 0.000 1.972 30 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 30 A C 2.484 180.106 177.584 0.063 0.000 1.169 30 A CA 1.534 53.606 52.037 0.058 0.000 0.635 30 A CB -0.511 18.524 19.000 0.058 0.000 0.810 30 A HN 0.074 nan 8.150 nan 0.000 0.446 31 V N 0.094 120.051 119.914 0.072 0.000 2.323 31 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 31 V C 2.240 178.374 176.094 0.066 0.000 1.041 31 V CA 2.049 64.395 62.300 0.077 0.000 1.025 31 V CB -0.869 31.004 31.823 0.084 0.000 0.656 31 V HN 0.647 nan 8.190 nan 0.000 0.451 32 E N 0.497 120.732 120.200 0.058 0.000 2.268 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 32 E C 1.865 178.488 176.600 0.038 0.000 0.995 32 E CA 0.866 57.294 56.400 0.047 0.000 0.836 32 E CB -0.237 29.490 29.700 0.045 0.000 0.763 32 E HN 0.557 nan 8.360 nan 0.000 0.491 33 N N 1.062 119.786 118.700 0.040 0.000 2.412 33 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 33 N C 0.472 176.004 175.510 0.037 0.000 1.101 33 N CA 0.205 53.275 53.050 0.032 0.000 0.881 33 N CB 0.350 38.855 38.487 0.030 0.000 0.969 33 N HN 0.036 nan 8.380 nan 0.000 0.459 34 G N -0.444 108.385 108.800 0.048 0.000 2.547 34 G HA2 0.242 4.202 3.960 -0.000 0.000 0.291 34 G HA3 0.242 4.202 3.960 -0.000 0.000 0.291 34 G C -0.334 174.593 174.900 0.045 0.000 1.211 34 G CA -0.262 44.872 45.100 0.056 0.000 0.950 34 G HN 0.072 nan 8.290 nan 0.000 0.504 35 T N -0.379 114.204 114.554 0.048 0.000 2.855 35 T HA 0.283 4.633 4.350 -0.000 0.000 0.322 35 T C 0.840 175.554 174.700 0.023 0.000 1.088 35 T CA 0.534 62.652 62.100 0.031 0.000 1.104 35 T CB 0.687 69.575 68.868 0.034 0.000 0.996 35 T HN 0.580 nan 8.240 nan 0.000 0.549 36 T N 1.749 116.301 114.554 -0.003 0.000 2.889 36 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 36 T C -0.426 174.272 174.700 -0.004 0.000 0.995 36 T CA -0.667 61.431 62.100 -0.004 0.000 1.092 36 T CB 0.127 68.980 68.868 -0.024 0.000 0.954 36 T HN 0.696 nan 8.240 nan 0.000 0.506 37 S N 4.604 120.313 115.700 0.014 0.000 2.564 37 S HA 0.814 5.284 4.470 -0.000 0.000 0.274 37 S C -0.671 173.950 174.600 0.034 0.000 1.124 37 S CA -0.947 57.267 58.200 0.024 0.000 0.869 37 S CB 1.232 64.447 63.200 0.025 0.000 1.105 37 S HN 1.013 nan 8.310 nan 0.000 0.472 38 I N -2.100 118.500 120.570 0.050 0.000 3.354 38 I HA 1.015 5.185 4.170 -0.000 0.000 0.316 38 I C -0.411 175.747 176.117 0.068 0.000 1.182 38 I CA -1.265 60.058 61.300 0.040 0.000 0.942 38 I CB 1.704 39.714 38.000 0.016 0.000 1.299 38 I HN 0.972 nan 8.210 nan 0.000 0.473 39 G N 1.716 110.517 108.800 0.002 0.000 2.746 39 G HA2 0.715 4.675 3.960 -0.000 0.000 0.297 39 G HA3 0.715 4.675 3.960 -0.000 0.000 0.297 39 G C -1.739 173.084 174.900 -0.128 0.000 1.426 39 G CA -0.581 44.462 45.100 -0.095 0.000 0.989 39 G HN 0.605 nan 8.290 nan 0.000 0.520 40 I N 1.262 121.712 120.570 -0.201 0.000 2.478 40 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 40 I C 0.037 176.058 176.117 -0.160 0.000 1.042 40 I CA -0.742 60.480 61.300 -0.130 0.000 1.067 40 I CB 2.426 40.372 38.000 -0.089 0.000 1.233 40 I HN 0.351 nan 8.210 nan 0.000 0.431 41 K N 6.325 126.657 120.400 -0.112 0.000 2.297 41 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 41 K C -0.243 176.310 176.600 -0.078 0.000 1.053 41 K CA -0.457 55.767 56.287 -0.106 0.000 0.940 41 K CB 0.830 33.278 32.500 -0.087 0.000 1.019 41 K HN 0.884 nan 8.250 nan 0.000 0.475 42 C N 1.655 120.912 119.300 -0.072 0.000 2.604 42 C HA 0.355 4.815 4.460 -0.000 0.000 0.416 42 C C 1.674 176.633 174.990 -0.051 0.000 1.566 42 C CA -0.504 58.484 59.018 -0.049 0.000 1.812 42 C CB 0.069 27.793 27.740 -0.026 0.000 2.028 42 C HN 1.043 nan 8.230 nan 0.000 0.489 43 N N 0.543 119.219 118.700 -0.040 0.000 2.443 43 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 43 N C 0.301 175.782 175.510 -0.048 0.000 1.037 43 N CA 1.547 54.571 53.050 -0.042 0.000 0.896 43 N CB -0.307 38.161 38.487 -0.032 0.000 0.959 43 N HN 0.912 nan 8.380 nan 0.000 0.442 44 D N -1.689 118.682 120.400 -0.049 0.000 2.704 44 D HA 0.238 4.878 4.640 -0.000 0.000 0.291 44 D C 0.224 176.490 176.300 -0.057 0.000 1.610 44 D CA -0.315 53.654 54.000 -0.053 0.000 0.807 44 D CB 0.276 41.045 40.800 -0.052 0.000 1.233 44 D HN 0.288 nan 8.370 nan 0.000 0.445 45 G N -0.574 108.193 108.800 -0.055 0.000 2.428 45 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 45 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 45 G C -1.633 173.231 174.900 -0.059 0.000 1.260 45 G CA -0.063 45.009 45.100 -0.048 0.000 0.853 45 G HN 0.727 nan 8.290 nan 0.000 0.480 46 V N -2.945 116.926 119.914 -0.073 0.000 3.049 46 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 46 V C -0.884 175.032 176.094 -0.296 0.000 1.148 46 V CA -1.017 61.149 62.300 -0.223 0.000 0.990 46 V CB 1.404 33.044 31.823 -0.307 0.000 1.039 46 V HN 0.987 nan 8.190 nan 0.000 0.430 47 V N 2.788 122.432 119.914 -0.451 0.000 2.680 47 V HA 0.705 4.825 4.120 -0.000 0.000 0.309 47 V C -0.971 174.753 176.094 -0.617 0.000 1.052 47 V CA -0.283 61.818 62.300 -0.331 0.000 0.908 47 V CB 1.799 33.548 31.823 -0.123 0.000 1.001 47 V HN 0.813 nan 8.190 nan 0.000 0.431 48 F N 2.204 122.168 119.950 0.023 0.000 2.532 48 F HA 0.900 5.427 4.527 -0.000 0.000 0.321 48 F C 0.297 176.080 175.800 -0.028 0.000 1.089 48 F CA -0.559 57.441 58.000 -0.000 0.000 0.926 48 F CB 2.245 41.251 39.000 0.010 0.000 1.168 48 F HN 0.628 nan 8.300 nan 0.000 0.459 49 A N 1.628 124.534 122.820 0.142 0.000 2.594 49 A HA 0.862 5.182 4.320 -0.000 0.000 0.295 49 A C -1.957 175.667 177.584 0.067 0.000 1.071 49 A CA -0.819 51.266 52.037 0.080 0.000 0.685 49 A CB 1.990 21.020 19.000 0.050 0.000 1.285 49 A HN 0.837 nan 8.150 nan 0.000 0.405 50 V N 0.421 120.366 119.914 0.052 0.000 3.178 50 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 50 V C -0.916 175.191 176.094 0.022 0.000 1.262 50 V CA -0.492 61.824 62.300 0.026 0.000 1.030 50 V CB 1.972 33.800 31.823 0.009 0.000 1.074 50 V HN 1.117 nan 8.190 nan 0.000 0.438 51 E N 3.713 123.900 120.200 -0.023 0.000 2.229 51 E HA 0.404 4.754 4.350 -0.000 0.000 0.283 51 E C -0.932 175.683 176.600 0.025 0.000 1.030 51 E CA -0.533 55.828 56.400 -0.064 0.000 0.836 51 E CB 1.028 30.609 29.700 -0.197 0.000 1.068 51 E HN 0.583 nan 8.360 nan 0.000 0.401 52 K N 5.511 125.976 120.400 0.109 0.000 2.473 52 K HA 0.288 4.608 4.320 -0.000 0.000 0.246 52 K C -0.482 176.193 176.600 0.125 0.000 1.011 52 K CA -0.469 55.877 56.287 0.098 0.000 0.984 52 K CB 0.916 33.468 32.500 0.086 0.000 1.250 52 K HN 0.534 nan 8.250 nan 0.000 0.454 53 L N 4.191 125.478 121.223 0.106 0.000 2.559 53 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 53 L C 0.497 177.423 176.870 0.093 0.000 1.205 53 L CA 0.169 55.084 54.840 0.125 0.000 0.907 53 L CB 0.167 42.288 42.059 0.104 0.000 1.153 53 L HN 0.469 nan 8.230 nan 0.000 0.490 54 I N 3.828 124.452 120.570 0.091 0.000 2.256 54 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 54 I C 1.383 177.530 176.117 0.051 0.000 1.127 54 I CA -0.058 61.273 61.300 0.052 0.000 1.247 54 I CB 0.601 38.615 38.000 0.024 0.000 1.460 54 I HN 0.709 nan 8.210 nan 0.000 0.511 55 T N 2.998 117.580 114.554 0.046 0.000 2.778 55 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 55 T C 0.925 175.644 174.700 0.032 0.000 1.050 55 T CA 1.630 63.754 62.100 0.040 0.000 1.137 55 T CB -0.037 68.852 68.868 0.035 0.000 0.860 55 T HN 0.765 nan 8.240 nan 0.000 0.468 56 S N -1.493 114.222 115.700 0.026 0.000 2.636 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.266 56 S C -0.198 174.410 174.600 0.013 0.000 1.147 56 S CA -0.943 57.268 58.200 0.019 0.000 0.815 56 S CB 1.020 64.230 63.200 0.017 0.000 1.119 56 S HN -0.185 nan 8.310 nan 0.000 0.470 57 K N 0.715 121.121 120.400 0.009 0.000 2.442 57 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 57 K C 1.640 178.242 176.600 0.004 0.000 1.042 57 K CA 0.689 56.978 56.287 0.004 0.000 0.958 57 K CB -0.778 31.723 32.500 0.003 0.000 0.766 57 K HN 0.611 nan 8.250 nan 0.000 0.474 58 L N 0.331 121.558 121.223 0.007 0.000 2.217 58 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 58 L C 0.418 177.292 176.870 0.007 0.000 1.107 58 L CA 0.033 54.877 54.840 0.007 0.000 0.783 58 L CB -0.284 41.780 42.059 0.009 0.000 0.919 58 L HN -0.005 nan 8.230 nan 0.000 0.442 59 L N 0.736 121.964 121.223 0.009 0.000 2.500 59 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 59 L C 0.136 177.009 176.870 0.004 0.000 1.149 59 L CA 0.507 55.352 54.840 0.010 0.000 0.897 59 L CB 0.383 42.450 42.059 0.014 0.000 1.178 59 L HN -0.213 nan 8.230 nan 0.000 0.473 60 V N 7.066 126.983 119.914 0.004 0.000 2.493 60 V HA 0.050 4.170 4.120 -0.000 0.000 0.292 60 V C -1.735 174.357 176.094 -0.003 0.000 1.016 60 V CA -1.110 61.190 62.300 -0.001 0.000 1.097 60 V CB 0.125 31.947 31.823 -0.001 0.000 0.947 60 V HN 0.673 nan 8.190 nan 0.000 0.479 61 P HA 0.127 nan 4.420 nan 0.000 0.268 61 P C 0.327 177.622 177.300 -0.010 0.000 1.205 61 P CA 0.101 63.194 63.100 -0.011 0.000 0.771 61 P CB 0.404 32.093 31.700 -0.018 0.000 0.858 62 Q N 0.079 119.876 119.800 -0.006 0.000 2.282 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.182 62 Q C 1.107 177.100 176.000 -0.011 0.000 0.609 62 Q CA 1.423 57.223 55.803 -0.004 0.000 1.397 62 Q CB -1.515 27.217 28.738 -0.010 0.000 1.458 62 Q HN 0.526 nan 8.270 nan 0.000 0.852 63 K N 0.840 121.235 120.400 -0.008 0.000 2.067 63 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 63 K C 0.839 177.437 176.600 -0.004 0.000 1.048 63 K CA 0.463 56.744 56.287 -0.011 0.000 0.954 63 K CB -0.066 32.430 32.500 -0.007 0.000 0.737 63 K HN 0.303 nan 8.250 nan 0.000 0.444 64 N N 2.726 121.433 118.700 0.011 0.000 2.971 64 N HA 0.016 4.756 4.740 -0.000 0.000 0.294 64 N C -0.483 175.048 175.510 0.034 0.000 1.210 64 N CA 0.076 53.140 53.050 0.024 0.000 1.157 64 N CB 0.191 38.697 38.487 0.031 0.000 1.450 64 N HN -0.144 nan 8.380 nan 0.000 0.527 65 V N 1.625 121.554 119.914 0.025 0.000 2.694 65 V HA -0.078 4.042 4.120 -0.000 0.000 0.306 65 V C 1.475 177.616 176.094 0.079 0.000 1.054 65 V CA 0.556 62.888 62.300 0.054 0.000 1.161 65 V CB 0.925 32.746 31.823 -0.004 0.000 0.916 65 V HN 0.438 nan 8.190 nan 0.000 0.490 66 K N 3.182 123.639 120.400 0.095 0.000 2.306 66 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 66 K C 0.460 177.036 176.600 -0.040 0.000 1.083 66 K CA 0.056 56.350 56.287 0.013 0.000 0.959 66 K CB 0.338 32.817 32.500 -0.036 0.000 0.994 66 K HN 0.502 nan 8.250 nan 0.000 0.492 67 I N 2.724 123.337 120.570 0.071 0.000 2.648 67 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 67 I C 0.007 176.207 176.117 0.138 0.000 1.153 67 I CA 0.544 61.850 61.300 0.010 0.000 1.426 67 I CB 0.442 38.426 38.000 -0.027 0.000 1.381 67 I HN 0.166 nan 8.210 nan 0.000 0.571 68 Q N 4.229 124.009 119.800 -0.033 0.000 2.394 68 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 68 Q C -1.147 174.740 176.000 -0.189 0.000 1.089 68 Q CA -0.760 55.051 55.803 0.012 0.000 0.812 68 Q CB 3.397 32.162 28.738 0.045 0.000 1.353 68 Q HN 0.501 nan 8.270 nan 0.000 0.438 69 V N 2.190 122.023 119.914 -0.136 0.000 2.612 69 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 69 V C -1.047 174.930 176.094 -0.195 0.000 1.046 69 V CA -0.425 61.691 62.300 -0.307 0.000 0.946 69 V CB 1.751 33.506 31.823 -0.114 0.000 1.003 69 V HN 0.556 nan 8.190 nan 0.000 0.459 70 V N 6.435 126.183 119.914 -0.278 0.000 2.444 70 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 70 V C 0.152 176.122 176.094 -0.207 0.000 1.022 70 V CA 0.406 62.555 62.300 -0.251 0.000 0.850 70 V CB 0.912 32.484 31.823 -0.420 0.000 0.992 70 V HN 1.231 nan 8.190 nan 0.000 0.426 71 D N 3.594 123.945 120.400 -0.082 0.000 3.639 71 D HA -0.255 4.385 4.640 -0.000 0.000 0.162 71 D C 1.054 177.384 176.300 0.051 0.000 1.054 71 D CA 1.950 55.959 54.000 0.014 0.000 1.085 71 D CB -0.190 40.673 40.800 0.104 0.000 0.547 71 D HN 0.606 nan 8.370 nan 0.000 0.595 72 R N -1.548 119.039 120.500 0.145 0.000 2.531 72 R HA 0.214 4.554 4.340 -0.000 0.000 0.316 72 R C 0.523 176.945 176.300 0.203 0.000 0.955 72 R CA 0.606 56.783 56.100 0.130 0.000 1.120 72 R CB 0.453 30.798 30.300 0.075 0.000 1.361 72 R HN 0.515 nan 8.270 nan 0.000 0.534 73 H N -1.395 117.655 119.070 -0.034 0.000 3.058 73 H HA 0.295 4.851 4.556 0.000 0.000 0.266 73 H C -0.043 175.271 175.328 -0.023 0.000 1.135 73 H CA -0.340 55.706 56.048 -0.003 0.000 1.174 73 H CB 0.610 30.365 29.762 -0.012 0.000 1.581 73 H HN -0.115 nan 8.280 nan 0.000 0.553 74 I N 1.751 122.078 120.570 -0.404 0.000 2.474 74 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 74 I C 0.661 176.484 176.117 -0.489 0.000 1.005 74 I CA -0.633 60.373 61.300 -0.489 0.000 1.113 74 I CB 1.643 39.136 38.000 -0.845 0.000 1.289 74 I HN 0.251 nan 8.210 nan 0.000 0.436 75 G N 4.331 112.857 108.800 -0.457 0.000 2.416 75 G HA2 0.594 4.554 3.960 -0.000 0.000 0.329 75 G HA3 0.594 4.554 3.960 -0.000 0.000 0.329 75 G C -1.346 173.023 174.900 -0.885 0.000 1.173 75 G CA -0.230 44.330 45.100 -0.899 0.000 0.929 75 G HN 0.663 nan 8.290 nan 0.000 0.475 76 C N 0.959 119.871 119.300 -0.646 0.000 2.535 76 C HA 0.775 5.235 4.460 -0.000 0.000 0.319 76 C C -0.224 174.589 174.990 -0.294 0.000 1.171 76 C CA -0.687 58.142 59.018 -0.316 0.000 1.394 76 C CB 0.851 28.554 27.740 -0.063 0.000 1.990 76 C HN 0.655 nan 8.230 nan 0.000 0.466 77 V N 4.311 124.105 119.914 -0.199 0.000 2.971 77 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 77 V C -1.780 174.237 176.094 -0.127 0.000 1.130 77 V CA -0.348 61.775 62.300 -0.295 0.000 0.964 77 V CB 2.263 34.003 31.823 -0.138 0.000 1.029 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 Y N 1.551 121.884 120.300 0.054 0.000 2.625 78 Y HA 0.867 5.417 4.550 -0.000 0.000 0.338 78 Y C -0.564 175.372 175.900 0.060 0.000 1.123 78 Y CA -1.304 56.834 58.100 0.062 0.000 1.046 78 Y CB 1.529 40.022 38.460 0.056 0.000 1.299 78 Y HN 0.398 nan 8.280 nan 0.000 0.464 79 S N 0.468 116.335 115.700 0.278 0.000 2.500 79 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 79 S C 0.138 174.849 174.600 0.184 0.000 1.092 79 S CA -0.088 58.224 58.200 0.187 0.000 1.030 79 S CB 1.294 64.562 63.200 0.112 0.000 1.031 79 S HN 1.593 nan 8.310 nan 0.000 0.483 80 G N 1.639 110.533 108.800 0.158 0.000 2.217 80 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G C -1.589 173.379 174.900 0.113 0.000 1.324 80 G CA -1.095 44.076 45.100 0.119 0.000 1.225 80 G HN 0.653 nan 8.290 nan 0.000 0.494 81 L N 2.610 123.882 121.223 0.082 0.000 2.407 81 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 81 L C 1.992 178.903 176.870 0.067 0.000 1.110 81 L CA -0.934 53.942 54.840 0.061 0.000 0.863 81 L CB 0.503 42.577 42.059 0.025 0.000 1.207 81 L HN 0.422 nan 8.230 nan 0.000 0.454 82 I N 4.155 124.797 120.570 0.121 0.000 2.151 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 82 I C -0.072 176.096 176.117 0.085 0.000 1.080 82 I CA 1.629 63.044 61.300 0.191 0.000 1.339 82 I CB -2.031 36.091 38.000 0.204 0.000 1.039 82 I HN 0.480 nan 8.210 nan 0.000 0.409 83 P HA -0.131 nan 4.420 nan 0.000 0.216 83 P C 1.129 178.442 177.300 0.021 0.000 1.150 83 P CA 1.451 64.576 63.100 0.042 0.000 0.837 83 P CB 0.003 31.720 31.700 0.028 0.000 0.786 84 D N -1.180 119.214 120.400 -0.011 0.000 2.178 84 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 84 D C 2.216 178.514 176.300 -0.004 0.000 0.974 84 D CA 1.474 55.497 54.000 0.038 0.000 0.841 84 D CB -1.051 39.774 40.800 0.041 0.000 0.953 84 D HN 0.117 nan 8.370 nan 0.000 0.478 85 G N 0.528 109.098 108.800 -0.383 0.000 2.433 85 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 85 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 85 G C 1.696 176.231 174.900 -0.608 0.000 1.186 85 G CA 0.375 44.735 45.100 -1.234 0.000 0.779 85 G HN 0.202 nan 8.290 nan 0.000 0.543 86 R N -0.658 119.738 120.500 -0.172 0.000 2.091 86 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 86 R C 2.321 178.649 176.300 0.046 0.000 1.136 86 R CA 1.546 57.674 56.100 0.046 0.000 0.959 86 R CB -0.602 29.761 30.300 0.104 0.000 0.856 86 R HN 0.587 nan 8.270 nan 0.000 0.437 87 H N 0.730 119.809 119.070 0.015 0.000 2.289 87 H HA -0.170 4.386 4.556 0.000 0.000 0.296 87 H C 1.910 177.295 175.328 0.095 0.000 1.091 87 H CA 1.935 58.041 56.048 0.097 0.000 1.274 87 H CB -0.187 29.683 29.762 0.180 0.000 1.364 87 H HN 0.079 nan 8.280 nan 0.000 0.490 88 L N -0.087 121.195 121.223 0.098 0.000 2.083 88 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 88 L C 2.237 178.981 176.870 -0.209 0.000 1.083 88 L CA 1.248 55.995 54.840 -0.154 0.000 0.752 88 L CB -0.535 41.290 42.059 -0.390 0.000 0.899 88 L HN 0.283 nan 8.230 nan 0.000 0.433 89 V N -0.299 119.542 119.914 -0.121 0.000 2.548 89 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 89 V C 2.166 178.207 176.094 -0.087 0.000 1.055 89 V CA 1.889 64.150 62.300 -0.064 0.000 1.065 89 V CB -0.891 30.954 31.823 0.037 0.000 0.681 89 V HN 0.543 nan 8.190 nan 0.000 0.462 90 N N 0.230 118.863 118.700 -0.111 0.000 2.069 90 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 90 N C 2.038 177.433 175.510 -0.191 0.000 1.031 90 N CA 1.371 54.345 53.050 -0.126 0.000 0.852 90 N CB -0.177 38.230 38.487 -0.133 0.000 1.018 90 N HN 0.268 nan 8.380 nan 0.000 0.423 91 R N 1.090 121.400 120.500 -0.315 0.000 2.073 91 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 91 R C 2.165 178.275 176.300 -0.316 0.000 1.134 91 R CA 1.756 57.590 56.100 -0.443 0.000 0.952 91 R CB -1.051 28.744 30.300 -0.843 0.000 0.850 91 R HN 0.229 nan 8.270 nan 0.000 0.433 92 G N 0.145 108.797 108.800 -0.246 0.000 2.440 92 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 92 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 92 G C 1.449 176.403 174.900 0.091 0.000 1.154 92 G CA 0.975 46.044 45.100 -0.053 0.000 0.767 92 G HN 0.367 nan 8.290 nan 0.000 0.552 93 R N 0.326 120.823 120.500 -0.006 0.000 2.081 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 93 R C 2.584 178.875 176.300 -0.015 0.000 1.131 93 R CA 1.447 57.539 56.100 -0.013 0.000 0.960 93 R CB -0.244 30.036 30.300 -0.034 0.000 0.856 93 R HN 0.487 nan 8.270 nan 0.000 0.436 94 E N 0.253 120.420 120.200 -0.054 0.000 2.072 94 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 94 E C 1.865 178.450 176.600 -0.024 0.000 0.985 94 E CA 0.907 57.276 56.400 -0.051 0.000 0.801 94 E CB 0.030 29.675 29.700 -0.092 0.000 0.750 94 E HN 0.187 nan 8.360 nan 0.000 0.452 95 E N 0.842 121.018 120.200 -0.040 0.000 2.085 95 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 95 E C 1.832 178.499 176.600 0.113 0.000 0.994 95 E CA 1.353 57.753 56.400 0.001 0.000 0.801 95 E CB -0.170 29.479 29.700 -0.084 0.000 0.743 95 E HN 0.271 nan 8.360 nan 0.000 0.453 96 A N 0.366 123.264 122.820 0.129 0.000 1.897 96 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 96 A C 2.378 180.052 177.584 0.150 0.000 1.181 96 A CA 1.762 53.890 52.037 0.152 0.000 0.620 96 A CB -0.855 18.186 19.000 0.068 0.000 0.821 96 A HN 0.328 nan 8.150 nan 0.000 0.443 97 A N -0.357 122.512 122.820 0.081 0.000 1.902 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 97 A C 2.512 180.127 177.584 0.051 0.000 1.181 97 A CA 2.274 54.343 52.037 0.054 0.000 0.623 97 A CB -0.954 18.056 19.000 0.017 0.000 0.818 97 A HN 0.726 nan 8.150 nan 0.000 0.443 98 S N -1.518 114.212 115.700 0.049 0.000 2.382 98 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 98 S C 1.817 176.416 174.600 -0.001 0.000 1.027 98 S CA 1.588 59.792 58.200 0.007 0.000 0.991 98 S CB -0.554 62.652 63.200 0.009 0.000 0.823 98 S HN 0.545 nan 8.310 nan 0.000 0.469 99 F N 2.264 122.209 119.950 -0.008 0.000 2.102 99 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 99 F C 2.366 178.190 175.800 0.040 0.000 1.105 99 F CA 2.037 60.074 58.000 0.063 0.000 1.239 99 F CB -0.438 38.665 39.000 0.171 0.000 0.991 99 F HN 0.203 nan 8.300 nan 0.000 0.474 100 K N 0.664 121.219 120.400 0.258 0.000 2.057 100 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 100 K C 2.351 178.938 176.600 -0.022 0.000 1.049 100 K CA 1.602 57.976 56.287 0.146 0.000 0.931 100 K CB -0.309 32.267 32.500 0.127 0.000 0.714 100 K HN 0.244 nan 8.250 nan 0.000 0.440 101 K N 0.474 120.837 120.400 -0.061 0.000 2.063 101 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 101 K C 2.128 178.611 176.600 -0.196 0.000 1.048 101 K CA 1.455 57.679 56.287 -0.104 0.000 0.928 101 K CB -0.088 32.357 32.500 -0.092 0.000 0.713 101 K HN 0.162 nan 8.250 nan 0.000 0.442 102 L N -0.148 120.849 121.223 -0.376 0.000 2.127 102 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 102 L C 1.347 177.883 176.870 -0.556 0.000 1.080 102 L CA 1.436 55.932 54.840 -0.574 0.000 0.768 102 L CB -0.161 41.329 42.059 -0.948 0.000 0.924 102 L HN 0.163 nan 8.230 nan 0.000 0.444 103 Y N -0.967 119.155 120.300 -0.296 0.000 2.457 103 Y HA 0.205 4.755 4.550 -0.000 0.000 0.263 103 Y C 1.827 177.649 175.900 -0.129 0.000 1.164 103 Y CA 0.066 57.998 58.100 -0.280 0.000 1.274 103 Y CB -0.061 38.061 38.460 -0.564 0.000 1.097 103 Y HN 0.164 nan 8.280 nan 0.000 0.523 104 K N -0.356 120.054 120.400 0.017 0.000 4.998 104 K HA -0.255 4.065 4.320 -0.000 0.000 0.444 104 K C 0.505 177.151 176.600 0.077 0.000 0.393 104 K CA 1.955 58.263 56.287 0.035 0.000 1.908 104 K CB -1.761 30.756 32.500 0.028 0.000 0.757 104 K HN 0.289 nan 8.250 nan 0.000 0.588 105 T N 3.046 117.678 114.554 0.130 0.000 2.919 105 T HA 0.377 4.727 4.350 -0.000 0.000 0.302 105 T C -2.610 172.222 174.700 0.220 0.000 1.031 105 T CA -1.635 60.553 62.100 0.146 0.000 1.127 105 T CB 0.731 69.697 68.868 0.162 0.000 0.952 105 T HN 0.218 nan 8.240 nan 0.000 0.540 106 P HA 0.133 nan 4.420 nan 0.000 0.269 106 P C 0.193 177.525 177.300 0.054 0.000 1.209 106 P CA -0.330 62.759 63.100 -0.018 0.000 0.776 106 P CB 0.371 31.842 31.700 -0.382 0.000 0.876 107 I N 4.037 124.633 120.570 0.042 0.000 2.668 107 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 107 I C -2.048 173.999 176.117 -0.116 0.000 1.168 107 I CA -1.910 59.170 61.300 -0.366 0.000 1.424 107 I CB 0.372 38.089 38.000 -0.471 0.000 1.377 107 I HN 0.210 nan 8.210 nan 0.000 0.560 108 P HA 0.035 nan 4.420 nan 0.000 0.269 108 P C 0.461 177.687 177.300 -0.122 0.000 1.209 108 P CA -0.094 62.943 63.100 -0.106 0.000 0.776 108 P CB 0.629 32.257 31.700 -0.119 0.000 0.876 109 I N 4.936 125.425 120.570 -0.135 0.000 2.226 109 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 109 I C -0.849 175.218 176.117 -0.084 0.000 1.100 109 I CA 2.000 63.264 61.300 -0.060 0.000 1.374 109 I CB -2.137 35.870 38.000 0.011 0.000 1.057 109 I HN 0.483 nan 8.210 nan 0.000 0.413 110 P HA -0.154 nan 4.420 nan 0.000 0.215 110 P C 1.674 178.877 177.300 -0.162 0.000 1.157 110 P CA 1.985 65.026 63.100 -0.098 0.000 0.863 110 P CB -0.069 31.650 31.700 0.031 0.000 0.787 111 A N -0.930 121.809 122.820 -0.134 0.000 1.908 111 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 111 A C 2.146 179.618 177.584 -0.185 0.000 1.181 111 A CA 1.611 53.557 52.037 -0.151 0.000 0.627 111 A CB -1.927 16.925 19.000 -0.246 0.000 0.818 111 A HN 0.164 nan 8.150 nan 0.000 0.445 112 F N 1.021 120.775 119.950 -0.327 0.000 2.171 112 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 112 F C 2.462 178.020 175.800 -0.402 0.000 1.090 112 F CA 1.042 58.843 58.000 -0.333 0.000 1.293 112 F CB -0.472 38.350 39.000 -0.297 0.000 1.013 112 F HN 0.250 nan 8.300 nan 0.000 0.486 113 A N -0.234 122.293 122.820 -0.488 0.000 1.877 113 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 113 A C 1.946 178.991 177.584 -0.898 0.000 1.186 113 A CA 2.041 53.603 52.037 -0.790 0.000 0.620 113 A CB -1.259 17.003 19.000 -1.230 0.000 0.822 113 A HN 0.465 nan 8.150 nan 0.000 0.443 114 D N -1.068 119.002 120.400 -0.550 0.000 2.178 114 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 114 D C 2.167 178.333 176.300 -0.222 0.000 0.974 114 D CA 0.815 54.689 54.000 -0.211 0.000 0.841 114 D CB 0.001 40.798 40.800 -0.005 0.000 0.953 114 D HN 0.168 nan 8.370 nan 0.000 0.478 115 R N -0.042 120.255 120.500 -0.338 0.000 2.073 115 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 115 R C 2.442 178.516 176.300 -0.377 0.000 1.134 115 R CA 0.615 56.530 56.100 -0.307 0.000 0.952 115 R CB -0.952 29.137 30.300 -0.352 0.000 0.850 115 R HN 0.357 nan 8.270 nan 0.000 0.433 116 L N -0.530 120.300 121.223 -0.655 0.000 2.093 116 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 116 L C 2.482 179.167 176.870 -0.309 0.000 1.085 116 L CA 1.387 55.869 54.840 -0.596 0.000 0.755 116 L CB -0.931 40.558 42.059 -0.949 0.000 0.904 116 L HN 0.308 nan 8.230 nan 0.000 0.435 117 G N -0.734 107.908 108.800 -0.263 0.000 2.421 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 117 G C 1.487 176.412 174.900 0.042 0.000 1.171 117 G CA 0.230 45.340 45.100 0.016 0.000 0.775 117 G HN 0.278 nan 8.290 nan 0.000 0.543 118 Q N -0.559 119.262 119.800 0.034 0.000 2.084 118 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 118 Q C 2.231 178.306 176.000 0.125 0.000 0.978 118 Q CA 1.123 56.966 55.803 0.066 0.000 0.844 118 Q CB -0.512 28.261 28.738 0.058 0.000 0.898 118 Q HN 0.640 nan 8.270 nan 0.000 0.426 119 Y N 1.233 121.517 120.300 -0.026 0.000 2.181 119 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 119 Y C 2.232 178.238 175.900 0.176 0.000 1.146 119 Y CA 1.019 59.154 58.100 0.058 0.000 1.164 119 Y CB -0.173 38.256 38.460 -0.052 0.000 0.982 119 Y HN -0.160 nan 8.280 nan 0.000 0.515 120 V N 0.594 120.517 119.914 0.015 0.000 2.453 120 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 120 V C 2.438 178.592 176.094 0.100 0.000 1.048 120 V CA 2.043 64.326 62.300 -0.029 0.000 1.049 120 V CB -0.662 31.064 31.823 -0.161 0.000 0.672 120 V HN 0.407 nan 8.190 nan 0.000 0.457 121 Q N 0.526 120.361 119.800 0.058 0.000 2.124 121 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 121 Q C 2.259 178.271 176.000 0.020 0.000 0.977 121 Q CA 2.037 57.857 55.803 0.028 0.000 0.850 121 Q CB -0.274 28.469 28.738 0.009 0.000 0.901 121 Q HN 0.607 nan 8.270 nan 0.000 0.429 122 A N -0.033 122.823 122.820 0.060 0.000 2.019 122 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 122 A C 1.171 178.737 177.584 -0.031 0.000 1.164 122 A CA 1.524 53.573 52.037 0.020 0.000 0.644 122 A CB -0.748 18.294 19.000 0.070 0.000 0.805 122 A HN 0.477 nan 8.150 nan 0.000 0.449 123 H N -0.408 118.644 119.070 -0.030 0.000 2.566 123 H HA 0.150 4.706 4.556 -0.000 0.000 0.280 123 H C 1.323 176.617 175.328 -0.056 0.000 1.042 123 H CA 1.186 57.218 56.048 -0.027 0.000 1.168 123 H CB -0.020 29.720 29.762 -0.037 0.000 1.340 123 H HN 0.587 nan 8.280 nan 0.000 0.597 124 T N -3.366 111.169 114.554 -0.032 0.000 3.170 124 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 124 T C 1.126 175.685 174.700 -0.235 0.000 0.992 124 T CA -0.172 61.865 62.100 -0.105 0.000 0.909 124 T CB -0.155 68.659 68.868 -0.089 0.000 1.133 124 T HN 0.226 nan 8.240 nan 0.000 0.530 125 L N -0.414 120.584 121.223 -0.374 0.000 2.556 125 L HA 0.464 4.804 4.340 -0.000 0.000 0.226 125 L C -0.368 176.002 176.870 -0.833 0.000 1.089 125 L CA -0.059 54.370 54.840 -0.685 0.000 0.864 125 L CB 0.201 41.659 42.059 -1.001 0.000 1.067 125 L HN 0.279 nan 8.230 nan 0.000 0.477 126 Y N -1.362 118.876 120.300 -0.104 0.000 2.576 126 Y HA 0.199 4.749 4.550 -0.000 0.000 0.346 126 Y C 0.750 176.598 175.900 -0.088 0.000 1.018 126 Y CA -1.417 56.627 58.100 -0.093 0.000 1.050 126 Y CB 0.719 39.117 38.460 -0.103 0.000 1.280 126 Y HN -0.051 nan 8.280 nan 0.000 0.474 127 N N -1.265 117.492 118.700 0.095 0.000 2.270 127 N HA -0.012 4.728 4.740 -0.000 0.000 0.198 127 N C 0.403 175.925 175.510 0.020 0.000 1.117 127 N CA 0.521 53.588 53.050 0.029 0.000 0.845 127 N CB 0.195 38.689 38.487 0.012 0.000 0.980 127 N HN 0.498 nan 8.380 nan 0.000 0.486 128 S N -0.272 115.447 115.700 0.031 0.000 2.548 128 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 128 S C 0.742 175.318 174.600 -0.040 0.000 0.976 128 S CA -0.138 58.048 58.200 -0.022 0.000 0.908 128 S CB -0.290 62.872 63.200 -0.065 0.000 0.781 128 S HN 0.274 nan 8.310 nan 0.000 0.519 129 V N -1.111 118.790 119.914 -0.021 0.000 3.141 129 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 129 V C -0.587 175.488 176.094 -0.032 0.000 1.157 129 V CA -1.562 60.711 62.300 -0.044 0.000 1.041 129 V CB 1.797 33.573 31.823 -0.078 0.000 1.071 129 V HN 0.345 nan 8.190 nan 0.000 0.441 130 R N 1.535 122.000 120.500 -0.059 0.000 2.664 130 R HA 0.702 5.042 4.340 -0.000 0.000 0.286 130 R C -2.816 173.423 176.300 -0.100 0.000 0.967 130 R CA -1.780 54.276 56.100 -0.072 0.000 0.933 130 R CB 2.084 32.326 30.300 -0.097 0.000 1.146 130 R HN 0.616 nan 8.270 nan 0.000 0.468 131 P HA 0.066 nan 4.420 nan 0.000 0.272 131 P C -0.969 176.254 177.300 -0.127 0.000 1.240 131 P CA -0.103 62.979 63.100 -0.031 0.000 0.791 131 P CB 0.328 32.038 31.700 0.015 0.000 0.978 132 F N 0.163 120.051 119.950 -0.102 0.000 2.495 132 F HA 0.263 4.790 4.527 0.000 0.000 0.365 132 F C 1.787 177.550 175.800 -0.063 0.000 1.090 132 F CA 0.629 58.555 58.000 -0.124 0.000 1.235 132 F CB 0.066 38.972 39.000 -0.155 0.000 1.119 132 F HN 0.288 nan 8.300 nan 0.000 0.562 133 G N 3.295 112.142 108.800 0.078 0.000 3.530 133 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 133 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 133 G C -0.765 174.188 174.900 0.089 0.000 1.314 133 G CA 0.056 45.197 45.100 0.069 0.000 1.441 133 G HN 0.581 nan 8.290 nan 0.000 0.595 134 V N -4.250 115.732 119.914 0.114 0.000 3.178 134 V HA 0.817 4.937 4.120 -0.000 0.000 0.302 134 V C -0.633 175.523 176.094 0.104 0.000 1.262 134 V CA -1.074 61.288 62.300 0.102 0.000 1.030 134 V CB 1.736 33.584 31.823 0.043 0.000 1.074 134 V HN -0.030 nan 8.190 nan 0.000 0.438 135 S N 0.961 116.738 115.700 0.129 0.000 2.472 135 S HA 0.822 5.292 4.470 -0.000 0.000 0.303 135 S C -0.280 174.426 174.600 0.176 0.000 1.099 135 S CA -0.395 57.880 58.200 0.125 0.000 1.077 135 S CB 1.740 65.004 63.200 0.107 0.000 1.031 135 S HN 1.003 nan 8.310 nan 0.000 0.487 136 T N 3.265 117.935 114.554 0.193 0.000 2.824 136 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 136 T C -0.474 174.421 174.700 0.324 0.000 0.993 136 T CA -0.336 61.935 62.100 0.285 0.000 0.967 136 T CB 0.668 69.693 68.868 0.262 0.000 0.960 136 T HN 0.404 nan 8.240 nan 0.000 0.441 137 I N 4.976 125.706 120.570 0.266 0.000 2.354 137 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 137 I C -0.599 175.692 176.117 0.290 0.000 0.989 137 I CA -0.691 60.729 61.300 0.201 0.000 1.188 137 I CB 0.642 38.743 38.000 0.168 0.000 1.342 137 I HN 0.658 nan 8.210 nan 0.000 0.457 138 F N 3.749 123.835 119.950 0.227 0.000 2.711 138 F HA 0.991 5.518 4.527 -0.000 0.000 0.313 138 F C -0.211 175.824 175.800 0.392 0.000 1.141 138 F CA -0.737 57.322 58.000 0.098 0.000 0.941 138 F CB 1.427 40.460 39.000 0.056 0.000 1.349 138 F HN 0.617 nan 8.300 nan 0.000 0.464 139 G N -0.764 108.315 108.800 0.465 0.000 2.315 139 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 139 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 139 G C -1.084 174.044 174.900 0.380 0.000 1.300 139 G CA 0.054 45.426 45.100 0.454 0.000 0.843 139 G HN 2.041 nan 8.290 nan 0.000 0.527 140 G N -2.338 106.634 108.800 0.287 0.000 2.348 140 G HA2 0.631 4.591 3.960 -0.000 0.000 0.296 140 G HA3 0.631 4.591 3.960 -0.000 0.000 0.296 140 G C -1.899 173.131 174.900 0.217 0.000 1.258 140 G CA 0.389 45.605 45.100 0.193 0.000 0.868 140 G HN 1.527 nan 8.290 nan 0.000 0.488 141 V N 1.784 121.814 119.914 0.194 0.000 2.604 141 V HA 0.710 4.830 4.120 -0.000 0.000 0.305 141 V C -0.685 175.559 176.094 0.250 0.000 1.043 141 V CA -0.133 62.291 62.300 0.206 0.000 0.888 141 V CB 1.567 33.457 31.823 0.113 0.000 0.995 141 V HN 1.145 nan 8.190 nan 0.000 0.429 142 D N 2.103 122.654 120.400 0.251 0.000 2.798 142 D HA 0.261 4.901 4.640 -0.000 0.000 0.308 142 D C 0.913 177.303 176.300 0.150 0.000 1.187 142 D CA -0.799 53.319 54.000 0.197 0.000 1.033 142 D CB 0.799 41.703 40.800 0.173 0.000 1.445 142 D HN 0.206 nan 8.370 nan 0.000 0.550 143 K N -0.718 119.747 120.400 0.109 0.000 2.184 143 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 143 K C -0.261 176.396 176.600 0.094 0.000 1.048 143 K CA 2.103 58.440 56.287 0.084 0.000 0.931 143 K CB -0.599 31.945 32.500 0.073 0.000 0.718 143 K HN 0.610 nan 8.250 nan 0.000 0.465 144 N N -0.863 117.922 118.700 0.143 0.000 2.679 144 N HA 0.323 5.063 4.740 -0.000 0.000 0.302 144 N C -0.215 175.360 175.510 0.109 0.000 1.941 144 N CA 0.099 53.220 53.050 0.119 0.000 0.875 144 N CB 1.261 39.814 38.487 0.110 0.000 1.278 144 N HN 0.334 nan 8.380 nan 0.000 0.490 145 G N -0.570 108.277 108.800 0.078 0.000 2.422 145 G HA2 0.392 4.352 3.960 -0.000 0.000 0.607 145 G HA3 0.392 4.352 3.960 -0.000 0.000 0.607 145 G C -1.383 173.484 174.900 -0.056 0.000 1.270 145 G CA -0.540 44.534 45.100 -0.044 0.000 0.992 145 G HN 0.724 nan 8.290 nan 0.000 0.499 146 A N -0.362 122.332 122.820 -0.211 0.000 2.320 146 A HA 0.942 5.262 4.320 -0.000 0.000 0.334 146 A C -0.492 176.874 177.584 -0.363 0.000 1.147 146 A CA -0.136 51.840 52.037 -0.102 0.000 0.820 146 A CB 1.208 20.170 19.000 -0.064 0.000 1.218 146 A HN 1.489 nan 8.150 nan 0.000 0.482 147 H N -0.405 118.694 119.070 0.049 0.000 2.865 147 H HA 0.612 5.168 4.556 -0.000 0.000 0.362 147 H C -1.274 174.051 175.328 -0.005 0.000 1.114 147 H CA -0.488 55.568 56.048 0.013 0.000 1.208 147 H CB 1.508 31.367 29.762 0.162 0.000 1.727 147 H HN 0.577 nan 8.280 nan 0.000 0.534 148 L N 2.752 123.933 121.223 -0.070 0.000 2.346 148 L HA 0.600 4.940 4.340 -0.000 0.000 0.274 148 L C -1.683 175.014 176.870 -0.287 0.000 1.007 148 L CA -0.480 54.317 54.840 -0.072 0.000 0.818 148 L CB 0.849 42.871 42.059 -0.060 0.000 1.284 148 L HN 0.644 nan 8.230 nan 0.000 0.424 149 Y N 3.978 124.137 120.300 -0.235 0.000 2.562 149 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 149 Y C -0.537 175.105 175.900 -0.431 0.000 1.045 149 Y CA -0.661 57.225 58.100 -0.358 0.000 1.028 149 Y CB 2.296 40.187 38.460 -0.948 0.000 1.297 149 Y HN 0.556 nan 8.280 nan 0.000 0.463 150 M N 3.679 123.304 119.600 0.042 0.000 2.267 150 M HA 0.557 5.037 4.480 -0.000 0.000 0.289 150 M C -2.374 174.078 176.300 0.252 0.000 1.043 150 M CA -0.970 54.334 55.300 0.007 0.000 0.928 150 M CB 1.540 33.931 32.600 -0.347 0.000 1.613 150 M HN 0.632 nan 8.290 nan 0.000 0.450 151 L N 4.958 126.352 121.223 0.286 0.000 2.333 151 L HA 0.610 4.950 4.340 -0.000 0.000 0.280 151 L C -0.799 176.164 176.870 0.156 0.000 1.004 151 L CA 0.040 55.040 54.840 0.267 0.000 0.820 151 L CB 1.383 43.597 42.059 0.257 0.000 1.247 151 L HN 0.614 nan 8.230 nan 0.000 0.416 152 E N 5.074 125.351 120.200 0.127 0.000 2.280 152 E HA 0.359 4.709 4.350 -0.000 0.000 0.264 152 E C -2.078 174.563 176.600 0.068 0.000 1.064 152 E CA -2.251 54.206 56.400 0.094 0.000 0.900 152 E CB 0.428 30.183 29.700 0.092 0.000 1.123 152 E HN 0.426 nan 8.360 nan 0.000 0.418 153 P HA -0.131 nan 4.420 nan 0.000 0.223 153 P C 1.096 178.433 177.300 0.063 0.000 1.144 153 P CA 1.346 64.498 63.100 0.085 0.000 0.783 153 P CB 0.202 31.955 31.700 0.087 0.000 0.771 154 S N -2.403 113.319 115.700 0.037 0.000 2.527 154 S HA 0.214 4.684 4.470 -0.000 0.000 0.222 154 S C 1.727 176.329 174.600 0.002 0.000 0.985 154 S CA 0.695 58.901 58.200 0.010 0.000 0.921 154 S CB -0.897 62.301 63.200 -0.003 0.000 0.772 154 S HN 0.260 nan 8.310 nan 0.000 0.529 155 G N 0.631 109.440 108.800 0.015 0.000 2.195 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 155 G C 0.151 175.047 174.900 -0.006 0.000 0.990 155 G CA 0.141 45.250 45.100 0.014 0.000 0.639 155 G HN 0.878 nan 8.290 nan 0.000 0.514 156 S N 0.535 116.198 115.700 -0.062 0.000 2.564 156 S HA 0.654 5.124 4.470 -0.000 0.000 0.278 156 S C -0.150 174.365 174.600 -0.142 0.000 1.333 156 S CA 0.555 58.623 58.200 -0.221 0.000 1.048 156 S CB 0.313 63.427 63.200 -0.142 0.000 0.900 156 S HN 1.663 nan 8.310 nan 0.000 0.505 157 Y N 1.311 121.350 120.300 -0.435 0.000 2.624 157 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 157 Y C -1.756 173.895 175.900 -0.414 0.000 1.155 157 Y CA -1.864 56.118 58.100 -0.197 0.000 1.046 157 Y CB 0.292 38.765 38.460 0.022 0.000 1.316 157 Y HN 0.683 nan 8.280 nan 0.000 0.457 158 W N 0.374 122.050 121.300 0.627 0.000 3.042 158 W HA 0.684 5.344 4.660 -0.000 0.000 0.342 158 W C -0.160 176.582 176.519 0.372 0.000 1.240 158 W CA -1.406 56.159 57.345 0.368 0.000 1.166 158 W CB 2.130 31.575 29.460 -0.026 0.000 1.469 158 W HN 0.950 nan 8.180 nan 0.000 0.579 159 G N 0.631 109.591 108.800 0.268 0.000 2.415 159 G HA2 0.524 4.484 3.960 -0.000 0.000 0.269 159 G HA3 0.524 4.484 3.960 -0.000 0.000 0.269 159 G C -1.902 172.891 174.900 -0.179 0.000 1.209 159 G CA 0.024 44.963 45.100 -0.270 0.000 0.835 159 G HN 0.339 nan 8.290 nan 0.000 0.534 160 Y N -0.197 119.984 120.300 -0.199 0.000 2.570 160 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 160 Y C 1.305 177.139 175.900 -0.111 0.000 1.014 160 Y CA -0.990 57.052 58.100 -0.095 0.000 1.063 160 Y CB 2.721 41.155 38.460 -0.044 0.000 1.272 160 Y HN 0.507 nan 8.280 nan 0.000 0.477 161 K N 0.773 121.220 120.400 0.079 0.000 2.166 161 K HA 0.329 4.649 4.320 -0.000 0.000 0.201 161 K C 0.368 176.988 176.600 0.033 0.000 1.052 161 K CA 0.709 57.004 56.287 0.014 0.000 0.969 161 K CB 0.471 32.967 32.500 -0.006 0.000 0.761 161 K HN 0.785 nan 8.250 nan 0.000 0.459 162 G N -0.209 108.651 108.800 0.100 0.000 2.720 162 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 162 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 162 G C -1.927 173.027 174.900 0.089 0.000 1.437 162 G CA -0.423 44.711 45.100 0.055 0.000 0.886 162 G HN 0.140 nan 8.290 nan 0.000 0.509 163 A N -0.647 122.159 122.820 -0.024 0.000 2.604 163 A HA 1.085 5.405 4.320 -0.000 0.000 0.295 163 A C -0.550 176.984 177.584 -0.085 0.000 1.067 163 A CA 0.069 52.021 52.037 -0.143 0.000 0.683 163 A CB 1.537 20.256 19.000 -0.467 0.000 1.281 163 A HN 2.549 nan 8.150 nan 0.000 0.407 164 A N -0.044 122.730 122.820 -0.077 0.000 2.612 164 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 164 A C -0.518 177.058 177.584 -0.013 0.000 1.075 164 A CA 0.122 52.145 52.037 -0.024 0.000 0.680 164 A CB 1.431 20.431 19.000 0.000 0.000 1.279 164 A HN 2.219 nan 8.150 nan 0.000 0.411 165 T N -0.924 113.637 114.554 0.011 0.000 2.802 165 T HA 0.786 5.136 4.350 -0.000 0.000 0.311 165 T C 0.007 174.728 174.700 0.035 0.000 1.405 165 T CA 1.086 63.203 62.100 0.029 0.000 1.016 165 T CB 1.150 70.044 68.868 0.044 0.000 1.352 165 T HN 2.920 nan 8.240 nan 0.000 0.498 166 G N 2.313 111.138 108.800 0.042 0.000 2.549 166 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.404 166 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.404 166 G C 0.311 175.225 174.900 0.024 0.000 1.292 166 G CA 0.528 45.650 45.100 0.038 0.000 0.935 166 G HN 0.997 nan 8.290 nan 0.000 0.512 167 K N -0.263 120.147 120.400 0.016 0.000 2.032 167 K HA -0.062 4.258 4.320 -0.000 0.000 0.218 167 K C 2.267 178.863 176.600 -0.006 0.000 1.054 167 K CA 2.985 59.273 56.287 0.003 0.000 0.941 167 K CB -0.845 31.650 32.500 -0.009 0.000 0.720 167 K HN 1.307 nan 8.250 nan 0.000 0.449 168 G N 0.011 108.803 108.800 -0.014 0.000 3.814 168 G HA2 0.019 3.979 3.960 -0.000 0.000 0.293 168 G HA3 0.019 3.979 3.960 -0.000 0.000 0.293 168 G C 0.772 175.671 174.900 -0.002 0.000 1.243 168 G CA -0.124 44.966 45.100 -0.016 0.000 1.053 168 G HN 0.374 nan 8.290 nan 0.000 0.562 169 R N -0.219 120.286 120.500 0.008 0.000 2.105 169 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 169 R C 1.721 178.032 176.300 0.019 0.000 1.135 169 R CA 1.559 57.669 56.100 0.016 0.000 0.967 169 R CB -0.279 30.036 30.300 0.025 0.000 0.861 169 R HN 0.336 nan 8.270 nan 0.000 0.442 170 Q N 1.492 121.302 119.800 0.017 0.000 2.020 170 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 170 Q C 2.380 178.389 176.000 0.016 0.000 0.982 170 Q CA 2.359 58.172 55.803 0.018 0.000 0.838 170 Q CB -0.219 28.528 28.738 0.015 0.000 0.899 170 Q HN 0.356 nan 8.270 nan 0.000 0.423 171 S N 1.131 116.838 115.700 0.010 0.000 2.359 171 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 171 S C 2.106 176.716 174.600 0.018 0.000 1.039 171 S CA 1.209 59.416 58.200 0.011 0.000 1.042 171 S CB -0.809 62.395 63.200 0.006 0.000 0.915 171 S HN 0.533 nan 8.310 nan 0.000 0.439 172 A N 2.092 124.922 122.820 0.017 0.000 1.851 172 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 172 A C 2.096 179.695 177.584 0.025 0.000 1.195 172 A CA 1.833 53.883 52.037 0.021 0.000 0.622 172 A CB -0.640 18.369 19.000 0.015 0.000 0.831 172 A HN 0.485 nan 8.150 nan 0.000 0.444 173 K N -0.398 120.018 120.400 0.027 0.000 2.063 173 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 173 K C 2.322 178.940 176.600 0.031 0.000 1.048 173 K CA 1.204 57.512 56.287 0.035 0.000 0.928 173 K CB -0.394 32.132 32.500 0.042 0.000 0.713 173 K HN 0.476 nan 8.250 nan 0.000 0.442 174 A N 1.872 124.707 122.820 0.025 0.000 1.865 174 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 174 A C 2.008 179.606 177.584 0.023 0.000 1.191 174 A CA 1.577 53.627 52.037 0.022 0.000 0.623 174 A CB -0.344 18.667 19.000 0.018 0.000 0.826 174 A HN 0.182 nan 8.150 nan 0.000 0.444 175 E N -0.158 120.057 120.200 0.026 0.000 2.077 175 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 175 E C 2.037 178.655 176.600 0.029 0.000 0.989 175 E CA 0.759 57.177 56.400 0.030 0.000 0.800 175 E CB -0.465 29.257 29.700 0.037 0.000 0.746 175 E HN 0.426 nan 8.360 nan 0.000 0.452 176 L N 1.431 122.671 121.223 0.028 0.000 2.017 176 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 176 L C 2.182 179.066 176.870 0.024 0.000 1.073 176 L CA 1.589 56.445 54.840 0.027 0.000 0.745 176 L CB -1.260 40.817 42.059 0.031 0.000 0.894 176 L HN 0.198 nan 8.230 nan 0.000 0.432 177 E N -0.380 119.834 120.200 0.025 0.000 2.160 177 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 177 E C 2.106 178.714 176.600 0.013 0.000 0.991 177 E CA 0.975 57.386 56.400 0.018 0.000 0.810 177 E CB -0.010 29.700 29.700 0.017 0.000 0.742 177 E HN 0.501 nan 8.360 nan 0.000 0.466 178 K N 0.745 121.155 120.400 0.015 0.000 1.985 178 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 178 K C 2.287 178.895 176.600 0.013 0.000 1.047 178 K CA 1.087 57.383 56.287 0.014 0.000 0.932 178 K CB -0.255 32.256 32.500 0.018 0.000 0.716 178 K HN 0.080 nan 8.250 nan 0.000 0.439 179 L N 1.254 122.487 121.223 0.017 0.000 2.043 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 179 L C 1.443 178.317 176.870 0.005 0.000 1.075 179 L CA 0.674 55.523 54.840 0.014 0.000 0.752 179 L CB -0.654 41.415 42.059 0.016 0.000 0.891 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.825 116.515 115.700 -0.016 0.000 2.690 185 S HA 0.800 5.270 4.470 -0.000 0.000 0.291 185 S C 1.027 175.642 174.600 0.025 0.000 1.138 185 S CA -0.042 58.157 58.200 -0.001 0.000 1.013 185 S CB 1.586 64.787 63.200 0.000 0.000 1.053 185 S HN 1.244 nan 8.310 nan 0.000 0.539 186 A N 1.804 124.665 122.820 0.069 0.000 1.892 186 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 186 A C 2.290 180.015 177.584 0.236 0.000 1.188 186 A CA 1.784 53.936 52.037 0.192 0.000 0.631 186 A CB -0.965 18.161 19.000 0.210 0.000 0.822 186 A HN 0.815 nan 8.150 nan 0.000 0.447 187 R N -0.360 120.253 120.500 0.188 0.000 2.083 187 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 187 R C 2.220 178.471 176.300 -0.082 0.000 1.137 187 R CA 1.635 57.772 56.100 0.062 0.000 0.951 187 R CB -0.367 29.958 30.300 0.042 0.000 0.851 187 R HN 0.561 nan 8.270 nan 0.000 0.434 188 E N -0.249 119.906 120.200 -0.075 0.000 2.047 188 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 188 E C 1.908 178.423 176.600 -0.142 0.000 0.987 188 E CA 1.395 57.710 56.400 -0.141 0.000 0.799 188 E CB -0.319 29.327 29.700 -0.090 0.000 0.752 188 E HN 0.340 nan 8.360 nan 0.000 0.449 189 A N 0.903 123.679 122.820 -0.074 0.000 1.940 189 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 189 A C 2.590 180.117 177.584 -0.096 0.000 1.176 189 A CA 1.616 53.614 52.037 -0.064 0.000 0.631 189 A CB -0.682 18.299 19.000 -0.033 0.000 0.814 189 A HN 0.145 nan 8.150 nan 0.000 0.446 190 V N 0.149 119.980 119.914 -0.138 0.000 2.261 190 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 190 V C 2.461 178.446 176.094 -0.182 0.000 1.047 190 V CA 2.488 64.661 62.300 -0.212 0.000 1.015 190 V CB -0.792 30.801 31.823 -0.383 0.000 0.642 190 V HN 0.586 nan 8.190 nan 0.000 0.446 191 K N -0.394 119.848 120.400 -0.262 0.000 2.009 191 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 191 K C 2.331 178.871 176.600 -0.101 0.000 1.049 191 K CA 1.752 57.839 56.287 -0.334 0.000 0.929 191 K CB -0.342 31.576 32.500 -0.969 0.000 0.714 191 K HN 0.255 nan 8.250 nan 0.000 0.440 192 Q N 0.640 120.373 119.800 -0.111 0.000 2.112 192 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 192 Q C 1.958 178.004 176.000 0.077 0.000 0.987 192 Q CA 2.087 57.926 55.803 0.059 0.000 0.858 192 Q CB -0.424 28.319 28.738 0.009 0.000 0.905 192 Q HN 0.396 nan 8.270 nan 0.000 0.420 193 A N -0.084 122.748 122.820 0.020 0.000 1.877 193 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 193 A C 2.262 179.903 177.584 0.094 0.000 1.186 193 A CA 1.949 54.005 52.037 0.031 0.000 0.620 193 A CB -1.192 17.798 19.000 -0.017 0.000 0.822 193 A HN 0.451 nan 8.150 nan 0.000 0.443 194 A N -0.266 122.620 122.820 0.111 0.000 1.948 194 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 194 A C 2.128 179.906 177.584 0.323 0.000 1.177 194 A CA 2.241 54.408 52.037 0.217 0.000 0.636 194 A CB -0.457 18.647 19.000 0.173 0.000 0.815 194 A HN 0.615 nan 8.150 nan 0.000 0.449 195 K N -0.418 120.133 120.400 0.252 0.000 1.991 195 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 195 K C 1.816 178.538 176.600 0.203 0.000 1.045 195 K CA 1.378 57.797 56.287 0.220 0.000 0.937 195 K CB -0.287 32.331 32.500 0.196 0.000 0.720 195 K HN 0.317 nan 8.250 nan 0.000 0.438 196 I N 2.285 122.942 120.570 0.145 0.000 2.236 196 I HA -0.326 3.844 4.170 -0.000 0.000 0.249 196 I C 2.316 178.486 176.117 0.088 0.000 1.102 196 I CA 1.449 62.807 61.300 0.097 0.000 1.365 196 I CB -1.138 36.900 38.000 0.065 0.000 1.051 196 I HN 0.308 nan 8.210 nan 0.000 0.420 197 I N -0.599 120.036 120.570 0.108 0.000 2.286 197 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 197 I C 2.689 178.791 176.117 -0.024 0.000 1.104 197 I CA 1.429 62.743 61.300 0.023 0.000 1.397 197 I CB -0.903 37.112 38.000 0.025 0.000 1.072 197 I HN 0.125 nan 8.210 nan 0.000 0.417 198 Y N 1.086 121.414 120.300 0.047 0.000 2.145 198 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 198 Y C 1.543 177.488 175.900 0.076 0.000 1.145 198 Y CA 0.727 58.894 58.100 0.112 0.000 1.148 198 Y CB -0.515 38.048 38.460 0.173 0.000 0.981 198 Y HN 0.019 nan 8.280 nan 0.000 0.507 202 H N 0.675 119.624 119.070 -0.201 0.000 2.547 202 H HA 0.184 4.740 4.556 0.000 0.000 0.272 202 H C 1.509 176.748 175.328 -0.148 0.000 0.989 202 H CA 1.787 57.650 56.048 -0.308 0.000 1.214 202 H CB 0.208 29.594 29.762 -0.628 0.000 1.389 202 H HN 0.429 nan 8.280 nan 0.000 0.577 203 E N 0.439 120.532 120.200 -0.178 0.000 2.153 203 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 203 E C 0.768 177.256 176.600 -0.185 0.000 0.988 203 E CA 1.243 57.541 56.400 -0.168 0.000 0.811 203 E CB -0.160 29.505 29.700 -0.057 0.000 0.746 203 E HN 0.605 nan 8.360 nan 0.000 0.466 204 D N -0.826 119.480 120.400 -0.156 0.000 2.348 204 D HA 0.020 4.660 4.640 -0.000 0.000 0.248 204 D C 0.227 176.439 176.300 -0.147 0.000 1.142 204 D CA 0.385 54.317 54.000 -0.115 0.000 0.904 204 D CB -0.188 40.570 40.800 -0.071 0.000 0.901 204 D HN 0.175 nan 8.370 nan 0.000 0.523 205 N N 0.034 118.575 118.700 -0.266 0.000 2.170 205 N HA -0.071 4.669 4.740 -0.000 0.000 0.230 205 N C -0.807 174.445 175.510 -0.430 0.000 1.402 205 N CA -0.265 52.629 53.050 -0.261 0.000 0.830 205 N CB 0.268 38.645 38.487 -0.185 0.000 1.259 205 N HN -0.048 nan 8.380 nan 0.000 0.532 206 K N 1.065 121.201 120.400 -0.440 0.000 2.166 206 K HA -0.043 4.277 4.320 -0.000 0.000 0.258 206 K C -0.910 175.637 176.600 -0.089 0.000 1.207 206 K CA 0.408 56.499 56.287 -0.327 0.000 1.227 206 K CB -0.048 32.358 32.500 -0.157 0.000 0.872 206 K HN 0.075 nan 8.250 nan 0.000 0.426 207 D N 2.942 123.459 120.400 0.195 0.000 2.326 207 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 207 D C -0.707 175.698 176.300 0.175 0.000 1.001 207 D CA -0.744 53.359 54.000 0.172 0.000 0.961 207 D CB 0.871 41.699 40.800 0.047 0.000 1.183 207 D HN 0.435 nan 8.370 nan 0.000 0.502 208 F N -0.964 118.881 119.950 -0.174 0.000 2.726 208 F HA 0.643 5.170 4.527 -0.000 0.000 0.324 208 F C -1.103 174.582 175.800 -0.192 0.000 1.140 208 F CA -0.996 56.871 58.000 -0.222 0.000 0.964 208 F CB 1.369 40.107 39.000 -0.437 0.000 1.399 208 F HN 0.195 nan 8.300 nan 0.000 0.491 209 E N 1.616 121.778 120.200 -0.063 0.000 2.234 209 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 209 E C -2.075 174.568 176.600 0.071 0.000 0.877 209 E CA -1.081 55.239 56.400 -0.133 0.000 0.758 209 E CB 2.357 32.032 29.700 -0.041 0.000 1.170 209 E HN 0.779 nan 8.360 nan 0.000 0.415 210 L N 3.441 124.671 121.223 0.012 0.000 2.350 210 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 210 L C -0.781 176.150 176.870 0.100 0.000 1.099 210 L CA 0.214 55.138 54.840 0.140 0.000 0.808 210 L CB 1.290 43.458 42.059 0.182 0.000 1.149 210 L HN 0.646 nan 8.230 nan 0.000 0.442 211 E N 4.880 125.145 120.200 0.108 0.000 2.263 211 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 211 E C -1.592 175.058 176.600 0.084 0.000 0.884 211 E CA -0.502 55.964 56.400 0.111 0.000 0.766 211 E CB 1.436 31.215 29.700 0.131 0.000 1.196 211 E HN 0.629 nan 8.360 nan 0.000 0.416 212 I N 1.994 122.599 120.570 0.057 0.000 2.865 212 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 212 I C -0.433 175.630 176.117 -0.090 0.000 1.140 212 I CA -0.883 60.408 61.300 -0.016 0.000 1.021 212 I CB 2.150 40.101 38.000 -0.081 0.000 1.233 212 I HN 0.534 nan 8.210 nan 0.000 0.427 213 S N 3.213 118.850 115.700 -0.105 0.000 2.607 213 S HA 0.839 5.309 4.470 -0.000 0.000 0.273 213 S C -2.003 172.658 174.600 0.102 0.000 1.148 213 S CA -0.628 57.453 58.200 -0.197 0.000 0.833 213 S CB 2.767 65.653 63.200 -0.523 0.000 1.130 213 S HN 0.813 nan 8.310 nan 0.000 0.470 214 W N -0.525 120.638 121.300 -0.228 0.000 3.066 214 W HA 0.751 5.411 4.660 0.000 0.000 0.330 214 W C -2.001 174.469 176.519 -0.082 0.000 1.253 214 W CA -2.133 55.149 57.345 -0.104 0.000 1.187 214 W CB 0.614 30.008 29.460 -0.110 0.000 1.434 214 W HN 1.111 nan 8.180 nan 0.000 0.572 215 C N 3.247 122.583 119.300 0.060 0.000 2.478 215 C HA 0.736 5.196 4.460 -0.000 0.000 0.334 215 C C -0.867 174.040 174.990 -0.139 0.000 1.106 215 C CA 0.011 58.999 59.018 -0.051 0.000 1.363 215 C CB 0.010 27.848 27.740 0.163 0.000 1.941 215 C HN 0.713 nan 8.230 nan 0.000 0.436 216 S N 4.255 119.758 115.700 -0.327 0.000 2.557 216 S HA 0.469 4.939 4.470 -0.000 0.000 0.291 216 S C 0.518 174.984 174.600 -0.222 0.000 1.116 216 S CA -0.627 57.408 58.200 -0.275 0.000 0.992 216 S CB 1.339 64.295 63.200 -0.407 0.000 1.028 216 S HN 0.918 nan 8.310 nan 0.000 0.484 217 L N 5.132 126.279 121.223 -0.127 0.000 2.127 217 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 217 L C 1.762 178.568 176.870 -0.107 0.000 1.089 217 L CA 2.537 57.323 54.840 -0.090 0.000 0.757 217 L CB -0.658 41.369 42.059 -0.052 0.000 0.899 217 L HN 0.807 nan 8.230 nan 0.000 0.434 218 S N -1.840 113.782 115.700 -0.130 0.000 2.526 218 S HA 0.475 4.945 4.470 -0.000 0.000 0.247 218 S C 0.989 175.490 174.600 -0.166 0.000 1.076 218 S CA -0.100 58.031 58.200 -0.116 0.000 1.105 218 S CB -0.153 62.998 63.200 -0.081 0.000 0.793 218 S HN 0.403 nan 8.310 nan 0.000 0.458 219 G N 0.716 109.470 108.800 -0.076 0.000 4.008 219 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 219 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 219 G C -0.124 174.794 174.900 0.030 0.000 1.021 219 G CA -0.334 44.756 45.100 -0.016 0.000 0.833 219 G HN 0.470 nan 8.290 nan 0.000 0.454 220 L N 1.040 122.261 121.223 -0.003 0.000 2.331 220 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 220 L C 0.011 176.918 176.870 0.062 0.000 1.022 220 L CA -1.277 53.597 54.840 0.056 0.000 0.812 220 L CB 1.753 43.835 42.059 0.038 0.000 1.257 220 L HN 0.140 nan 8.230 nan 0.000 0.435 221 H N 3.908 123.006 119.070 0.046 0.000 2.646 221 H HA 0.367 4.923 4.556 -0.000 0.000 0.325 221 H C -1.260 174.134 175.328 0.109 0.000 1.075 221 H CA 0.097 56.182 56.048 0.062 0.000 1.421 221 H CB 0.905 30.694 29.762 0.044 0.000 1.461 221 H HN 0.577 nan 8.280 nan 0.000 0.525 222 K N 3.964 124.150 120.400 -0.356 0.000 2.536 222 K HA 0.253 4.573 4.320 -0.000 0.000 0.269 222 K C -1.252 175.321 176.600 -0.045 0.000 0.965 222 K CA -0.787 55.487 56.287 -0.021 0.000 0.860 222 K CB 1.801 34.380 32.500 0.132 0.000 1.423 222 K HN 0.204 nan 8.250 nan 0.000 0.438 223 F N 0.852 120.814 119.950 0.020 0.000 2.379 223 F HA 0.241 4.768 4.527 -0.000 0.000 0.332 223 F C 0.410 176.229 175.800 0.031 0.000 1.096 223 F CA -0.762 57.257 58.000 0.031 0.000 1.105 223 F CB 1.158 40.185 39.000 0.045 0.000 1.189 223 F HN 0.026 nan 8.300 nan 0.000 0.515 224 V N 3.934 123.881 119.914 0.054 0.000 2.455 224 V HA 0.278 4.398 4.120 -0.000 0.000 0.273 224 V C -0.130 175.974 176.094 0.016 0.000 1.045 224 V CA -0.447 61.789 62.300 -0.107 0.000 0.976 224 V CB 0.414 32.037 31.823 -0.333 0.000 0.993 224 V HN 0.688 nan 8.190 nan 0.000 0.475 225 K N 2.747 123.162 120.400 0.024 0.000 2.409 225 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 225 K C 0.864 177.468 176.600 0.007 0.000 1.036 225 K CA -0.229 56.078 56.287 0.033 0.000 0.871 225 K CB 1.597 34.130 32.500 0.056 0.000 1.374 225 K HN 0.756 nan 8.250 nan 0.000 0.459 226 G N 1.332 110.136 108.800 0.008 0.000 2.652 226 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.318 226 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.318 226 G C 0.449 175.344 174.900 -0.009 0.000 1.295 226 G CA 1.011 46.112 45.100 0.002 0.000 0.999 226 G HN 0.750 nan 8.290 nan 0.000 0.548 227 D N -0.232 120.164 120.400 -0.006 0.000 2.127 227 D HA -0.111 4.529 4.640 -0.000 0.000 0.190 227 D C 2.508 178.790 176.300 -0.031 0.000 1.000 227 D CA 1.686 55.678 54.000 -0.013 0.000 0.839 227 D CB -0.465 40.332 40.800 -0.005 0.000 0.955 227 D HN 0.358 nan 8.370 nan 0.000 0.446 228 L N 0.242 121.438 121.223 -0.044 0.000 2.129 228 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 228 L C 2.058 178.857 176.870 -0.118 0.000 1.087 228 L CA 1.258 56.041 54.840 -0.095 0.000 0.757 228 L CB -0.540 41.440 42.059 -0.132 0.000 0.896 228 L HN 0.056 nan 8.230 nan 0.000 0.434 229 L N -0.913 120.259 121.223 -0.085 0.000 2.023 229 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 229 L C 2.537 179.387 176.870 -0.034 0.000 1.073 229 L CA 1.912 56.712 54.840 -0.066 0.000 0.745 229 L CB -0.913 41.127 42.059 -0.032 0.000 0.900 229 L HN 0.381 nan 8.230 nan 0.000 0.435 230 Q N 0.137 119.924 119.800 -0.023 0.000 2.096 230 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 230 Q C 2.204 178.197 176.000 -0.012 0.000 0.982 230 Q CA 2.247 58.043 55.803 -0.012 0.000 0.850 230 Q CB -0.373 28.358 28.738 -0.011 0.000 0.901 230 Q HN 0.694 nan 8.270 nan 0.000 0.422 231 E N -1.088 119.098 120.200 -0.023 0.000 2.085 231 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 231 E C 1.615 178.214 176.600 -0.002 0.000 0.994 231 E CA 1.270 57.659 56.400 -0.017 0.000 0.801 231 E CB -0.255 29.421 29.700 -0.041 0.000 0.743 231 E HN 0.437 nan 8.360 nan 0.000 0.453 232 A N 1.017 123.819 122.820 -0.030 0.000 1.970 232 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 232 A C 2.176 179.792 177.584 0.053 0.000 1.170 232 A CA 0.740 52.774 52.037 -0.005 0.000 0.645 232 A CB -0.377 18.582 19.000 -0.068 0.000 0.816 232 A HN 0.333 nan 8.150 nan 0.000 0.447 233 I N 0.276 120.862 120.570 0.026 0.000 2.179 233 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 233 I C 1.783 177.833 176.117 -0.112 0.000 1.088 233 I CA 1.696 63.000 61.300 0.006 0.000 1.357 233 I CB -0.724 37.300 38.000 0.039 0.000 1.051 233 I HN 0.323 nan 8.210 nan 0.000 0.409 234 D N 0.825 121.199 120.400 -0.044 0.000 2.084 234 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 234 D C 1.992 178.258 176.300 -0.056 0.000 0.990 234 D CA 1.201 55.166 54.000 -0.058 0.000 0.826 234 D CB -0.613 40.178 40.800 -0.014 0.000 0.971 234 D HN 0.258 nan 8.370 nan 0.000 0.453 235 F N 1.658 121.533 119.950 -0.125 0.000 2.225 235 F HA -0.252 4.275 4.527 -0.000 0.000 0.302 235 F C 2.051 177.762 175.800 -0.149 0.000 1.068 235 F CA 1.492 59.426 58.000 -0.110 0.000 1.327 235 F CB 0.082 39.032 39.000 -0.084 0.000 1.043 235 F HN -0.069 nan 8.300 nan 0.000 0.506 236 A N -0.440 122.283 122.820 -0.162 0.000 1.871 236 A HA -0.077 4.243 4.320 -0.000 0.000 0.211 236 A C 2.111 179.388 177.584 -0.511 0.000 1.207 236 A CA 0.839 52.652 52.037 -0.374 0.000 0.620 236 A CB -0.723 17.956 19.000 -0.535 0.000 0.860 236 A HN 0.368 nan 8.150 nan 0.000 0.450 237 Q N -0.042 119.416 119.800 -0.570 0.000 2.248 237 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 237 Q C 1.973 177.844 176.000 -0.214 0.000 0.984 237 Q CA 1.900 57.487 55.803 -0.360 0.000 0.875 237 Q CB -0.236 28.362 28.738 -0.233 0.000 0.910 237 Q HN 0.779 nan 8.270 nan 0.000 0.433 238 K N 0.805 121.064 120.400 -0.235 0.000 2.031 238 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 238 K C 1.234 177.704 176.600 -0.217 0.000 1.049 238 K CA 0.999 57.166 56.287 -0.200 0.000 0.939 238 K CB 0.155 32.528 32.500 -0.213 0.000 0.717 238 K HN 0.108 nan 8.250 nan 0.000 0.438 239 E N 0.326 120.340 120.200 -0.311 0.000 2.494 239 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 239 E C 1.072 177.584 176.600 -0.147 0.000 1.074 239 E CA -0.005 56.237 56.400 -0.262 0.000 0.867 239 E CB 0.193 29.659 29.700 -0.390 0.000 0.924 239 E HN 0.298 nan 8.360 nan 0.000 0.502 240 I N 0.652 121.154 120.570 -0.114 0.000 3.793 240 I HA 0.018 4.188 4.170 -0.000 0.000 0.315 240 I C -0.184 175.925 176.117 -0.013 0.000 1.275 240 I CA 0.256 61.541 61.300 -0.024 0.000 1.214 240 I CB 0.163 38.185 38.000 0.037 0.000 1.018 240 I HN -0.079 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.674 118.700 -0.044 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667