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 3mvk_1_H DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.006 0.000 1.063 5 I CA 0.000 61.307 61.300 0.011 0.000 1.566 5 I CB 0.000 38.006 38.000 0.010 0.000 1.214 6 P HA 0.203 nan 4.420 nan 0.000 0.264 6 P C 0.889 178.178 177.300 -0.018 0.000 1.193 6 P CA -0.028 63.066 63.100 -0.010 0.000 0.763 6 P CB 0.806 32.493 31.700 -0.021 0.000 0.810 7 K N 3.042 123.433 120.400 -0.014 0.000 2.152 7 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 7 K C 1.597 178.183 176.600 -0.023 0.000 1.048 7 K CA 2.065 58.347 56.287 -0.009 0.000 0.933 7 K CB -1.421 31.081 32.500 0.003 0.000 0.721 7 K HN 0.796 nan 8.250 nan 0.000 0.447 8 I N -2.448 118.082 120.570 -0.068 0.000 3.001 8 I HA 0.193 4.363 4.170 -0.000 0.000 0.268 8 I C 0.704 176.764 176.117 -0.095 0.000 1.267 8 I CA 0.011 61.232 61.300 -0.131 0.000 1.472 8 I CB -0.160 37.610 38.000 -0.384 0.000 1.089 8 I HN 0.111 nan 8.210 nan 0.000 0.468 9 I N 4.905 125.438 120.570 -0.061 0.000 2.379 9 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 9 I C -1.818 174.293 176.117 -0.008 0.000 1.063 9 I CA -1.751 59.526 61.300 -0.037 0.000 1.351 9 I CB 0.233 38.215 38.000 -0.029 0.000 1.410 9 I HN 0.052 nan 8.210 nan 0.000 0.505 10 P HA 0.244 nan 4.420 nan 0.000 0.276 10 P C -2.323 174.985 177.300 0.013 0.000 1.252 10 P CA -1.606 61.503 63.100 0.014 0.000 0.802 10 P CB 0.275 31.988 31.700 0.022 0.000 1.035 11 P HA -0.204 nan 4.420 nan 0.000 0.216 11 P C 1.561 178.872 177.300 0.018 0.000 1.154 11 P CA 1.613 64.722 63.100 0.015 0.000 0.865 11 P CB -0.013 31.696 31.700 0.014 0.000 0.789 12 E N -0.881 119.330 120.200 0.018 0.000 2.110 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 12 E C 1.792 178.409 176.600 0.027 0.000 0.988 12 E CA 0.791 57.203 56.400 0.020 0.000 0.804 12 E CB -0.445 29.263 29.700 0.013 0.000 0.745 12 E HN 0.036 nan 8.360 nan 0.000 0.458 13 L N 0.679 121.915 121.223 0.021 0.000 2.156 13 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 13 L C 2.157 179.047 176.870 0.033 0.000 1.095 13 L CA 1.011 55.865 54.840 0.023 0.000 0.770 13 L CB -0.517 41.545 42.059 0.005 0.000 0.914 13 L HN 0.226 nan 8.230 nan 0.000 0.439 14 L N 0.135 121.373 121.223 0.026 0.000 2.012 14 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 14 L C 2.599 179.493 176.870 0.041 0.000 1.073 14 L CA 2.189 57.047 54.840 0.029 0.000 0.748 14 L CB -0.852 41.219 42.059 0.020 0.000 0.891 14 L HN 0.414 nan 8.230 nan 0.000 0.431 15 K N -1.213 119.213 120.400 0.042 0.000 2.057 15 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 15 K C 1.931 178.581 176.600 0.083 0.000 1.049 15 K CA 1.843 58.160 56.287 0.051 0.000 0.931 15 K CB -0.187 32.341 32.500 0.047 0.000 0.714 15 K HN 0.255 nan 8.250 nan 0.000 0.440 16 V N 1.859 121.840 119.914 0.110 0.000 2.287 16 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 16 V C 2.348 178.541 176.094 0.164 0.000 1.053 16 V CA 1.823 64.243 62.300 0.200 0.000 1.027 16 V CB -0.362 31.568 31.823 0.178 0.000 0.646 16 V HN 0.342 nan 8.190 nan 0.000 0.447 17 L N -0.763 120.533 121.223 0.121 0.000 2.083 17 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 17 L C 2.630 179.548 176.870 0.081 0.000 1.083 17 L CA 1.646 56.570 54.840 0.139 0.000 0.752 17 L CB -0.694 41.442 42.059 0.128 0.000 0.899 17 L HN 0.512 nan 8.230 nan 0.000 0.433 18 C N 0.362 119.689 119.300 0.045 0.000 2.457 18 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 18 C C 1.858 176.832 174.990 -0.026 0.000 1.309 18 C CA 0.083 59.104 59.018 0.005 0.000 1.735 18 C CB -0.821 26.924 27.740 0.008 0.000 1.992 18 C HN 0.526 nan 8.230 nan 0.000 0.493 22 H N 0.243 119.167 119.070 -0.242 0.000 3.145 22 H HA 0.334 4.890 4.556 -0.000 0.000 0.288 22 H C 1.557 176.762 175.328 -0.205 0.000 0.969 22 H CA 1.411 57.302 56.048 -0.261 0.000 1.444 22 H CB 0.104 29.677 29.762 -0.316 0.000 1.500 22 H HN 1.714 nan 8.280 nan 0.000 0.552 23 G N 4.196 112.933 108.800 -0.104 0.000 2.217 23 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 23 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 23 G C 0.047 174.899 174.900 -0.079 0.000 0.990 23 G CA 0.106 45.105 45.100 -0.168 0.000 0.627 23 G HN 0.643 nan 8.290 nan 0.000 0.522 24 D N 1.288 121.649 120.400 -0.066 0.000 2.399 24 D HA 0.433 5.073 4.640 -0.000 0.000 0.241 24 D C 0.769 177.113 176.300 0.073 0.000 1.133 24 D CA 0.607 54.594 54.000 -0.023 0.000 0.890 24 D CB 0.601 41.342 40.800 -0.097 0.000 1.201 24 D HN 0.528 nan 8.370 nan 0.000 0.432 25 Q N 0.564 120.420 119.800 0.093 0.000 2.345 25 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 25 Q C -0.729 175.330 176.000 0.097 0.000 1.054 25 Q CA -1.045 54.816 55.803 0.098 0.000 0.835 25 Q CB 2.186 30.937 28.738 0.022 0.000 1.339 25 Q HN 0.300 nan 8.270 nan 0.000 0.447 26 L N -1.592 119.647 121.223 0.026 0.000 2.323 26 L HA 0.847 5.187 4.340 -0.000 0.000 0.265 26 L C -0.926 175.876 176.870 -0.113 0.000 1.012 26 L CA -1.008 53.804 54.840 -0.046 0.000 0.820 26 L CB 1.296 43.288 42.059 -0.113 0.000 1.334 26 L HN 0.285 nan 8.230 nan 0.000 0.427 27 V N 2.522 122.370 119.914 -0.110 0.000 2.448 27 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 27 V C 0.033 176.033 176.094 -0.157 0.000 1.025 27 V CA -0.338 61.877 62.300 -0.142 0.000 0.859 27 V CB 1.552 33.286 31.823 -0.148 0.000 0.988 27 V HN 0.666 nan 8.190 nan 0.000 0.431 28 I N 4.567 125.035 120.570 -0.170 0.000 2.291 28 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 28 I C 0.663 176.678 176.117 -0.170 0.000 1.064 28 I CA -0.046 61.162 61.300 -0.152 0.000 1.269 28 I CB 1.152 39.050 38.000 -0.170 0.000 1.418 28 I HN 0.696 nan 8.210 nan 0.000 0.485 29 A N 5.488 128.200 122.820 -0.179 0.000 2.301 29 A HA 0.448 4.768 4.320 -0.000 0.000 0.298 29 A C -0.210 177.348 177.584 -0.043 0.000 1.185 29 A CA -0.769 51.106 52.037 -0.270 0.000 0.830 29 A CB 0.421 19.323 19.000 -0.163 0.000 1.112 29 A HN 0.765 nan 8.150 nan 0.000 0.508 30 D N 1.645 122.047 120.400 0.003 0.000 2.384 30 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 30 D C 1.293 177.658 176.300 0.109 0.000 1.251 30 D CA 0.221 54.265 54.000 0.074 0.000 0.961 30 D CB 0.256 41.097 40.800 0.069 0.000 1.116 30 D HN 0.342 nan 8.370 nan 0.000 0.484 31 G N -0.641 108.204 108.800 0.075 0.000 2.471 31 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 31 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 31 G C 1.192 176.132 174.900 0.066 0.000 1.125 31 G CA 0.325 45.463 45.100 0.063 0.000 0.775 31 G HN 0.591 nan 8.290 nan 0.000 0.548 32 N N -1.047 117.692 118.700 0.066 0.000 2.412 32 N HA 0.155 4.895 4.740 -0.000 0.000 0.184 32 N C 0.034 175.594 175.510 0.084 0.000 1.101 32 N CA -0.433 52.642 53.050 0.041 0.000 0.881 32 N CB 0.106 38.585 38.487 -0.013 0.000 0.969 32 N HN 0.296 nan 8.380 nan 0.000 0.459 33 F N 2.585 122.533 119.950 -0.003 0.000 2.429 33 F HA 0.225 4.752 4.527 -0.000 0.000 0.348 33 F C -1.734 174.070 175.800 0.008 0.000 1.109 33 F CA -2.501 55.519 58.000 0.034 0.000 1.232 33 F CB 0.735 39.778 39.000 0.072 0.000 1.157 33 F HN 0.014 nan 8.300 nan 0.000 0.564 34 P HA 0.125 nan 4.420 nan 0.000 0.230 34 P C -0.075 177.114 177.300 -0.186 0.000 1.791 34 P CA 0.250 63.122 63.100 -0.380 0.000 1.020 34 P CB 0.167 31.541 31.700 -0.544 0.000 1.977 35 A N 2.485 125.393 122.820 0.147 0.000 1.902 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 35 A C 2.125 179.782 177.584 0.120 0.000 1.181 35 A CA 1.275 53.488 52.037 0.293 0.000 0.623 35 A CB -0.470 18.678 19.000 0.246 0.000 0.818 35 A HN 0.237 nan 8.150 nan 0.000 0.443 36 E N 0.350 120.575 120.200 0.042 0.000 2.072 36 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 36 E C 2.527 179.121 176.600 -0.011 0.000 0.982 36 E CA 1.514 57.921 56.400 0.012 0.000 0.803 36 E CB -0.515 29.183 29.700 -0.003 0.000 0.755 36 E HN 0.769 nan 8.360 nan 0.000 0.453 37 S N 1.049 116.720 115.700 -0.048 0.000 2.357 37 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 37 S C 2.089 176.654 174.600 -0.059 0.000 1.031 37 S CA 0.501 58.660 58.200 -0.069 0.000 0.982 37 S CB -0.265 62.867 63.200 -0.114 0.000 0.853 37 S HN 0.044 nan 8.310 nan 0.000 0.458 38 I N 2.728 123.257 120.570 -0.068 0.000 2.286 38 I HA -0.041 4.129 4.170 -0.000 0.000 0.248 38 I C 2.427 178.581 176.117 0.062 0.000 1.115 38 I CA 1.493 62.795 61.300 0.005 0.000 1.392 38 I CB -1.899 36.153 38.000 0.087 0.000 1.065 38 I HN 0.533 nan 8.210 nan 0.000 0.418 39 G N 0.285 109.126 108.800 0.067 0.000 3.327 39 G HA2 0.045 4.005 3.960 -0.000 0.000 0.240 39 G HA3 0.045 4.005 3.960 -0.000 0.000 0.240 39 G C 1.675 176.578 174.900 0.005 0.000 1.222 39 G CA 0.661 45.787 45.100 0.044 0.000 0.871 39 G HN 0.446 nan 8.290 nan 0.000 0.525 40 K N 1.040 121.439 120.400 -0.001 0.000 2.113 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 40 K C 1.694 178.283 176.600 -0.019 0.000 1.047 40 K CA 1.557 57.837 56.287 -0.012 0.000 0.928 40 K CB -0.498 31.993 32.500 -0.014 0.000 0.716 40 K HN 0.393 nan 8.250 nan 0.000 0.446 41 N N -0.346 118.344 118.700 -0.017 0.000 2.235 41 N HA 0.313 5.053 4.740 -0.000 0.000 0.209 41 N C -0.022 175.458 175.510 -0.049 0.000 1.122 41 N CA 0.596 53.631 53.050 -0.025 0.000 0.845 41 N CB 0.860 39.341 38.487 -0.010 0.000 1.004 41 N HN 0.613 nan 8.380 nan 0.000 0.499 42 A N 0.069 122.851 122.820 -0.063 0.000 2.392 42 A HA 0.722 5.042 4.320 -0.000 0.000 0.283 42 A C -0.334 177.161 177.584 -0.148 0.000 1.197 42 A CA -0.575 51.389 52.037 -0.122 0.000 0.895 42 A CB 0.920 19.874 19.000 -0.076 0.000 1.400 42 A HN 0.088 nan 8.150 nan 0.000 0.461 43 I N 0.925 121.360 120.570 -0.225 0.000 2.325 43 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 43 I C -0.821 175.239 176.117 -0.095 0.000 1.019 43 I CA -0.350 60.846 61.300 -0.173 0.000 1.302 43 I CB 1.370 39.224 38.000 -0.242 0.000 1.401 43 I HN 0.188 nan 8.210 nan 0.000 0.485 44 V N 7.806 127.688 119.914 -0.052 0.000 2.370 44 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 44 V C 0.051 176.138 176.094 -0.012 0.000 1.029 44 V CA -0.607 61.682 62.300 -0.018 0.000 0.870 44 V CB 1.667 33.491 31.823 0.002 0.000 0.984 44 V HN 0.376 nan 8.190 nan 0.000 0.451 45 V N 6.497 126.408 119.914 -0.005 0.000 2.370 45 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 45 V C 0.430 176.535 176.094 0.018 0.000 1.023 45 V CA -0.900 61.402 62.300 0.003 0.000 0.857 45 V CB 1.537 33.361 31.823 0.001 0.000 0.985 45 V HN 0.775 nan 8.190 nan 0.000 0.443 49 G N -0.353 108.329 108.800 -0.197 0.000 3.088 49 G HA2 0.066 4.026 3.960 -0.000 0.000 0.212 49 G HA3 0.066 4.026 3.960 -0.000 0.000 0.212 49 G C 0.133 174.791 174.900 -0.402 0.000 1.173 49 G CA 0.260 45.175 45.100 -0.307 0.000 0.779 49 G HN 0.195 nan 8.290 nan 0.000 0.540 50 H N -0.539 118.541 119.070 0.017 0.000 2.622 50 H HA 0.525 5.081 4.556 -0.000 0.000 0.363 50 H C 0.335 175.680 175.328 0.029 0.000 1.151 50 H CA -0.492 55.569 56.048 0.021 0.000 1.184 50 H CB 1.755 31.527 29.762 0.017 0.000 1.643 50 H HN 0.110 nan 8.280 nan 0.000 0.531 51 G N -0.236 108.666 108.800 0.170 0.000 2.547 51 G HA2 0.320 4.280 3.960 -0.000 0.000 0.291 51 G HA3 0.320 4.280 3.960 -0.000 0.000 0.291 51 G C 1.009 175.992 174.900 0.139 0.000 1.211 51 G CA -0.106 45.069 45.100 0.123 0.000 0.950 51 G HN 0.623 nan 8.290 nan 0.000 0.504 52 G N -0.277 108.624 108.800 0.168 0.000 2.421 52 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 52 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 52 G C 1.745 176.832 174.900 0.311 0.000 1.171 52 G CA 1.495 46.751 45.100 0.261 0.000 0.775 52 G HN 0.926 nan 8.290 nan 0.000 0.543 53 G N 0.324 109.308 108.800 0.308 0.000 2.421 53 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 53 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 53 G C 1.550 176.535 174.900 0.142 0.000 1.171 53 G CA 1.190 46.449 45.100 0.265 0.000 0.775 53 G HN 0.519 nan 8.290 nan 0.000 0.543 54 E N -0.057 120.204 120.200 0.102 0.000 2.077 54 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 54 E C 2.519 179.120 176.600 0.001 0.000 0.989 54 E CA 0.740 57.170 56.400 0.050 0.000 0.800 54 E CB -0.156 29.578 29.700 0.057 0.000 0.746 54 E HN 0.538 nan 8.360 nan 0.000 0.452 55 I N 0.573 121.145 120.570 0.003 0.000 2.202 55 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 55 I C 2.521 178.595 176.117 -0.073 0.000 1.091 55 I CA 0.399 61.668 61.300 -0.053 0.000 1.368 55 I CB -0.212 37.765 38.000 -0.037 0.000 1.058 55 I HN 0.225 nan 8.210 nan 0.000 0.410 56 L N 1.383 122.569 121.223 -0.061 0.000 2.012 56 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 56 L C 2.502 179.342 176.870 -0.049 0.000 1.073 56 L CA 1.962 56.737 54.840 -0.109 0.000 0.748 56 L CB -0.733 41.234 42.059 -0.153 0.000 0.891 56 L HN 0.127 nan 8.230 nan 0.000 0.431 57 K N -0.742 119.668 120.400 0.015 0.000 2.032 57 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 57 K C 1.955 178.567 176.600 0.020 0.000 1.048 57 K CA 1.631 57.949 56.287 0.051 0.000 0.927 57 K CB -0.302 32.239 32.500 0.068 0.000 0.712 57 K HN 0.461 nan 8.250 nan 0.000 0.441 58 A N 1.198 124.007 122.820 -0.019 0.000 1.898 58 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 58 A C 2.117 179.670 177.584 -0.051 0.000 1.181 58 A CA 1.439 53.456 52.037 -0.034 0.000 0.620 58 A CB -0.522 18.439 19.000 -0.066 0.000 0.819 58 A HN 0.363 nan 8.150 nan 0.000 0.442 59 I N -0.211 120.305 120.570 -0.091 0.000 2.226 59 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 59 I C 2.173 178.235 176.117 -0.091 0.000 1.100 59 I CA 1.087 62.313 61.300 -0.123 0.000 1.374 59 I CB -0.287 37.566 38.000 -0.245 0.000 1.057 59 I HN 0.272 nan 8.210 nan 0.000 0.413 60 L N 0.452 121.590 121.223 -0.142 0.000 2.353 60 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 60 L C 2.685 179.281 176.870 -0.457 0.000 1.133 60 L CA 1.568 56.225 54.840 -0.304 0.000 0.798 60 L CB -0.974 40.847 42.059 -0.397 0.000 0.922 60 L HN 0.467 nan 8.230 nan 0.000 0.445 61 T N -2.913 111.543 114.554 -0.162 0.000 2.962 61 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 61 T C 1.298 175.996 174.700 -0.003 0.000 1.088 61 T CA 1.237 63.328 62.100 -0.013 0.000 1.127 61 T CB -0.137 68.766 68.868 0.059 0.000 0.883 61 T HN 0.304 nan 8.240 nan 0.000 0.493 62 V N -3.528 116.387 119.914 0.001 0.000 3.398 62 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 62 V C -0.161 175.985 176.094 0.088 0.000 1.496 62 V CA -1.029 61.294 62.300 0.038 0.000 1.044 62 V CB -0.585 31.264 31.823 0.043 0.000 0.880 62 V HN 0.343 nan 8.190 nan 0.000 0.443 63 F N 4.046 123.929 119.950 -0.112 0.000 2.577 63 F HA 0.833 5.360 4.527 -0.000 0.000 0.344 63 F C -2.807 172.928 175.800 -0.108 0.000 1.145 63 F CA -2.326 55.614 58.000 -0.100 0.000 0.996 63 F CB 2.373 41.314 39.000 -0.097 0.000 1.248 63 F HN -0.037 nan 8.300 nan 0.000 0.447 64 P HA 0.226 nan 4.420 nan 0.000 0.281 64 P C -0.808 176.352 177.300 -0.234 0.000 1.252 64 P CA -0.139 62.845 63.100 -0.194 0.000 0.778 64 P CB 1.613 33.194 31.700 -0.198 0.000 0.895 65 L N 2.536 123.747 121.223 -0.021 0.000 2.349 65 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 65 L C 1.077 177.962 176.870 0.025 0.000 1.115 65 L CA -0.496 54.369 54.840 0.043 0.000 0.820 65 L CB 0.083 42.206 42.059 0.106 0.000 1.135 65 L HN 0.343 nan 8.230 nan 0.000 0.445 66 D N 1.431 121.858 120.400 0.046 0.000 2.487 66 D HA -0.054 4.586 4.640 -0.000 0.000 0.243 66 D C 1.096 177.490 176.300 0.157 0.000 1.154 66 D CA 0.200 54.270 54.000 0.116 0.000 0.876 66 D CB 1.144 42.035 40.800 0.152 0.000 1.161 66 D HN 0.661 nan 8.370 nan 0.000 0.478 67 T N 1.015 115.699 114.554 0.216 0.000 3.081 67 T HA -0.025 4.325 4.350 -0.000 0.000 0.250 67 T C 1.479 176.253 174.700 0.123 0.000 1.100 67 T CA 0.173 62.363 62.100 0.150 0.000 1.038 67 T CB -0.315 68.623 68.868 0.117 0.000 0.962 67 T HN 0.339 nan 8.240 nan 0.000 0.516 68 Y N 2.339 122.711 120.300 0.120 0.000 2.546 68 Y HA 0.353 4.903 4.550 -0.000 0.000 0.287 68 Y C 1.170 177.104 175.900 0.057 0.000 1.158 68 Y CA -0.692 57.474 58.100 0.111 0.000 1.307 68 Y CB 0.009 38.577 38.460 0.181 0.000 1.036 68 Y HN 0.306 nan 8.280 nan 0.000 0.532 69 V N -4.570 115.445 119.914 0.169 0.000 3.001 69 V HA 0.430 4.550 4.120 -0.000 0.000 0.314 69 V C 0.357 176.488 176.094 0.061 0.000 1.099 69 V CA -0.988 61.366 62.300 0.089 0.000 0.989 69 V CB 2.077 33.942 31.823 0.070 0.000 1.040 69 V HN -0.182 nan 8.190 nan 0.000 0.434 70 D N 0.842 121.265 120.400 0.038 0.000 2.183 70 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 70 D C 0.534 176.852 176.300 0.030 0.000 0.969 70 D CA 1.470 55.487 54.000 0.028 0.000 0.842 70 D CB 0.247 41.058 40.800 0.018 0.000 0.957 70 D HN 0.658 nan 8.370 nan 0.000 0.484 71 K N 1.009 121.426 120.400 0.029 0.000 2.679 71 K HA 0.190 4.510 4.320 -0.000 0.000 0.188 71 K C -2.085 174.531 176.600 0.026 0.000 1.055 71 K CA -1.089 55.211 56.287 0.022 0.000 1.006 71 K CB 2.390 34.896 32.500 0.010 0.000 1.317 71 K HN -0.066 nan 8.250 nan 0.000 0.584 72 P HA -0.038 nan 4.420 nan 0.000 0.241 72 P C -0.159 177.165 177.300 0.041 0.000 1.191 72 P CA 0.335 63.466 63.100 0.053 0.000 0.771 72 P CB 0.411 32.159 31.700 0.080 0.000 0.929 73 A N -0.257 122.574 122.820 0.020 0.000 2.330 73 A HA 0.642 4.962 4.320 -0.000 0.000 0.327 73 A C -0.345 177.230 177.584 -0.016 0.000 1.155 73 A CA -0.240 51.793 52.037 -0.007 0.000 0.803 73 A CB 0.932 19.921 19.000 -0.019 0.000 1.208 73 A HN -0.065 nan 8.150 nan 0.000 0.477 74 T N 2.983 117.530 114.554 -0.012 0.000 2.841 74 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 74 T C -0.117 174.658 174.700 0.125 0.000 0.991 74 T CA -0.187 61.928 62.100 0.024 0.000 0.966 74 T CB 0.748 69.615 68.868 -0.002 0.000 0.962 74 T HN 0.496 nan 8.240 nan 0.000 0.438 78 K N 1.066 121.309 120.400 -0.261 0.000 2.436 78 K HA 0.177 4.497 4.320 -0.000 0.000 0.275 78 K C -0.122 176.373 176.600 -0.175 0.000 0.999 78 K CA -0.269 55.621 56.287 -0.661 0.000 0.980 78 K CB 0.568 32.731 32.500 -0.562 0.000 0.919 78 K HN 0.160 nan 8.250 nan 0.000 0.484 79 V N 5.358 125.272 119.914 -0.000 0.000 2.617 79 V HA -0.015 4.105 4.120 -0.000 0.000 0.304 79 V C -1.961 174.160 176.094 0.045 0.000 1.040 79 V CA -1.173 61.187 62.300 0.101 0.000 1.149 79 V CB 0.126 32.062 31.823 0.188 0.000 0.914 79 V HN 0.670 nan 8.190 nan 0.000 0.487 80 P HA 0.183 nan 4.420 nan 0.000 0.262 80 P C 0.949 178.270 177.300 0.034 0.000 1.182 80 P CA 1.562 64.680 63.100 0.031 0.000 0.761 80 P CB 0.438 32.161 31.700 0.038 0.000 0.795 81 G N 2.273 111.084 108.800 0.018 0.000 2.213 81 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 81 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 81 G C 0.090 175.003 174.900 0.021 0.000 0.991 81 G CA -0.064 45.048 45.100 0.020 0.000 0.629 81 G HN 0.613 nan 8.290 nan 0.000 0.517 82 D N 1.551 121.965 120.400 0.024 0.000 2.428 82 D HA 0.528 5.168 4.640 -0.000 0.000 0.221 82 D C 1.564 177.851 176.300 -0.021 0.000 1.123 82 D CA 0.494 54.515 54.000 0.036 0.000 0.869 82 D CB 0.639 41.507 40.800 0.112 0.000 1.032 82 D HN 0.274 nan 8.370 nan 0.000 0.506 83 T N 0.312 114.853 114.554 -0.022 0.000 3.186 83 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 83 T C 0.934 175.590 174.700 -0.073 0.000 1.029 83 T CA -0.510 61.557 62.100 -0.056 0.000 0.916 83 T CB -0.142 68.702 68.868 -0.040 0.000 1.041 83 T HN 0.154 nan 8.240 nan 0.000 0.562 84 V N 2.643 122.529 119.914 -0.047 0.000 2.720 84 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 84 V C 0.858 176.871 176.094 -0.135 0.000 1.071 84 V CA -0.342 61.930 62.300 -0.047 0.000 1.199 84 V CB -0.451 31.397 31.823 0.042 0.000 0.900 84 V HN 0.773 nan 8.190 nan 0.000 0.494 85 A N 4.959 127.698 122.820 -0.136 0.000 2.462 85 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 85 A C 0.712 178.122 177.584 -0.290 0.000 1.076 85 A CA 0.414 52.331 52.037 -0.200 0.000 0.773 85 A CB 0.124 19.039 19.000 -0.142 0.000 1.010 85 A HN 1.468 nan 8.150 nan 0.000 0.493 86 T N 0.347 114.619 114.554 -0.470 0.000 3.514 86 T HA 0.453 4.803 4.350 -0.000 0.000 0.259 86 T C -1.960 172.415 174.700 -0.541 0.000 1.466 86 T CA -0.962 60.720 62.100 -0.698 0.000 1.562 86 T CB 0.764 68.669 68.868 -1.604 0.000 0.924 86 T HN 0.480 nan 8.240 nan 0.000 0.678 87 P HA 0.046 nan 4.420 nan 0.000 0.222 87 P C 1.518 178.730 177.300 -0.147 0.000 1.147 87 P CA 0.174 63.169 63.100 -0.174 0.000 0.790 87 P CB 0.288 31.916 31.700 -0.121 0.000 0.780 88 I N -1.457 118.991 120.570 -0.204 0.000 2.454 88 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 88 I C 1.817 177.791 176.117 -0.239 0.000 1.156 88 I CA 1.114 62.248 61.300 -0.277 0.000 1.433 88 I CB -0.267 37.511 38.000 -0.369 0.000 1.082 88 I HN -0.104 nan 8.210 nan 0.000 0.432 89 W N 1.127 122.277 121.300 -0.249 0.000 2.342 89 W HA -0.205 4.455 4.660 0.000 0.000 0.297 89 W C 2.295 178.795 176.519 -0.031 0.000 1.213 89 W CA 0.715 58.001 57.345 -0.099 0.000 1.251 89 W CB -1.288 28.159 29.460 -0.022 0.000 1.136 89 W HN 0.240 nan 8.180 nan 0.000 0.526 90 D N -0.462 120.038 120.400 0.167 0.000 2.149 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 90 D C 2.376 178.729 176.300 0.088 0.000 0.972 90 D CA 1.168 55.236 54.000 0.112 0.000 0.835 90 D CB -0.643 40.194 40.800 0.062 0.000 0.966 90 D HN -0.031 nan 8.370 nan 0.000 0.476 91 V N 1.234 121.168 119.914 0.034 0.000 2.255 91 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 91 V C 2.269 178.469 176.094 0.176 0.000 1.051 91 V CA 1.455 63.783 62.300 0.048 0.000 1.018 91 V CB -0.703 31.099 31.823 -0.035 0.000 0.641 91 V HN 0.127 nan 8.190 nan 0.000 0.445 92 Y N 0.720 121.081 120.300 0.102 0.000 2.128 92 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 92 Y C 2.602 178.545 175.900 0.071 0.000 1.154 92 Y CA 0.916 59.065 58.100 0.081 0.000 1.149 92 Y CB -1.561 36.947 38.460 0.079 0.000 0.976 92 Y HN 0.220 nan 8.280 nan 0.000 0.505 93 A N 0.153 123.118 122.820 0.242 0.000 1.908 93 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 93 A C 2.704 180.362 177.584 0.124 0.000 1.181 93 A CA 1.990 54.118 52.037 0.152 0.000 0.627 93 A CB -1.454 17.622 19.000 0.127 0.000 0.818 93 A HN 0.465 nan 8.150 nan 0.000 0.445 94 G N -0.256 108.616 108.800 0.119 0.000 2.421 94 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 94 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 94 G C 1.565 176.526 174.900 0.101 0.000 1.171 94 G CA 1.054 46.209 45.100 0.092 0.000 0.775 94 G HN 0.439 nan 8.290 nan 0.000 0.543 95 L N 0.014 121.318 121.223 0.135 0.000 2.046 95 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 95 L C 2.852 179.828 176.870 0.176 0.000 1.077 95 L CA 0.701 55.631 54.840 0.150 0.000 0.747 95 L CB -0.345 41.816 42.059 0.169 0.000 0.896 95 L HN 0.192 nan 8.230 nan 0.000 0.432 96 I N -0.157 120.503 120.570 0.150 0.000 2.226 96 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 96 I C 2.598 178.798 176.117 0.138 0.000 1.100 96 I CA 1.024 62.411 61.300 0.145 0.000 1.374 96 I CB -0.189 37.871 38.000 0.101 0.000 1.057 96 I HN 0.158 nan 8.210 nan 0.000 0.413 97 K N 1.491 121.950 120.400 0.098 0.000 2.211 97 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 97 K C 1.744 178.364 176.600 0.033 0.000 1.047 97 K CA 1.502 57.827 56.287 0.064 0.000 0.935 97 K CB -0.172 32.358 32.500 0.050 0.000 0.728 97 K HN 0.356 nan 8.250 nan 0.000 0.452 98 E N -1.158 119.049 120.200 0.012 0.000 2.265 98 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 98 E C 1.354 177.790 176.600 -0.272 0.000 0.996 98 E CA 0.939 57.261 56.400 -0.130 0.000 0.832 98 E CB -0.012 29.580 29.700 -0.179 0.000 0.756 98 E HN 0.502 nan 8.360 nan 0.000 0.491 99 H N -1.483 117.610 119.070 0.039 0.000 2.927 99 H HA 0.171 4.727 4.556 0.000 0.000 0.255 99 H C 0.119 175.471 175.328 0.041 0.000 0.974 99 H CA 0.260 56.333 56.048 0.041 0.000 1.199 99 H CB 1.186 30.978 29.762 0.051 0.000 1.447 99 H HN -0.013 nan 8.280 nan 0.000 0.467 100 D N 0.270 120.759 120.400 0.149 0.000 2.788 100 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 100 D C 0.831 177.170 176.300 0.066 0.000 1.236 100 D CA 0.179 54.240 54.000 0.103 0.000 0.898 100 D CB 1.866 42.731 40.800 0.107 0.000 1.401 100 D HN 0.361 nan 8.370 nan 0.000 0.549 101 E N 3.178 123.405 120.200 0.046 0.000 2.267 101 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 101 E C 1.729 178.349 176.600 0.032 0.000 0.998 101 E CA 1.213 57.632 56.400 0.030 0.000 0.830 101 E CB -0.463 29.247 29.700 0.018 0.000 0.751 101 E HN 0.547 nan 8.360 nan 0.000 0.491 102 R N -0.919 119.604 120.500 0.038 0.000 2.152 102 R HA 0.126 4.466 4.340 -0.000 0.000 0.232 102 R C 2.123 178.447 176.300 0.040 0.000 1.117 102 R CA 0.526 56.648 56.100 0.035 0.000 0.981 102 R CB -0.594 29.728 30.300 0.037 0.000 0.870 102 R HN 0.568 nan 8.270 nan 0.000 0.451 103 G N 0.397 109.227 108.800 0.051 0.000 2.634 103 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.309 103 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.309 103 G C 0.959 175.892 174.900 0.056 0.000 1.265 103 G CA 0.709 45.843 45.100 0.057 0.000 0.998 103 G HN 0.427 nan 8.290 nan 0.000 0.551 104 A N -0.897 121.957 122.820 0.056 0.000 2.024 104 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 104 A C 1.947 179.552 177.584 0.036 0.000 1.164 104 A CA 2.451 54.520 52.037 0.053 0.000 0.643 104 A CB -0.459 18.576 19.000 0.060 0.000 0.806 104 A HN 0.629 nan 8.150 nan 0.000 0.451 105 D N -0.050 120.369 120.400 0.032 0.000 2.310 105 D HA 0.038 4.678 4.640 -0.000 0.000 0.212 105 D C 1.816 178.129 176.300 0.022 0.000 0.965 105 D CA 1.099 55.113 54.000 0.024 0.000 0.879 105 D CB -0.146 40.667 40.800 0.022 0.000 0.921 105 D HN 0.481 nan 8.370 nan 0.000 0.510 106 A N 0.260 123.098 122.820 0.029 0.000 2.238 106 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 106 A C 1.037 178.633 177.584 0.019 0.000 1.177 106 A CA 0.001 52.056 52.037 0.030 0.000 0.804 106 A CB -0.156 18.870 19.000 0.044 0.000 0.823 106 A HN 0.124 nan 8.150 nan 0.000 0.482 107 I N 0.329 120.903 120.570 0.007 0.000 2.312 107 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 107 I C 0.882 176.976 176.117 -0.039 0.000 1.008 107 I CA -0.527 60.761 61.300 -0.020 0.000 1.226 107 I CB 1.447 39.428 38.000 -0.032 0.000 1.371 107 I HN 0.159 nan 8.210 nan 0.000 0.468 108 G N 3.921 112.698 108.800 -0.038 0.000 2.671 108 G HA2 0.770 4.730 3.960 -0.000 0.000 0.275 108 G HA3 0.770 4.730 3.960 -0.000 0.000 0.275 108 G C -0.742 174.118 174.900 -0.066 0.000 1.368 108 G CA -0.405 44.671 45.100 -0.040 0.000 1.044 108 G HN 0.637 nan 8.290 nan 0.000 0.543 109 S N -1.800 113.876 115.700 -0.040 0.000 2.570 109 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 109 S C -1.370 173.253 174.600 0.038 0.000 1.149 109 S CA -0.790 57.392 58.200 -0.031 0.000 0.837 109 S CB 1.647 64.777 63.200 -0.116 0.000 1.124 109 S HN 0.579 nan 8.310 nan 0.000 0.465 110 L N 1.455 122.746 121.223 0.113 0.000 2.422 110 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 110 L C -0.013 176.937 176.870 0.133 0.000 0.984 110 L CA -0.746 54.174 54.840 0.134 0.000 0.819 110 L CB 1.958 44.123 42.059 0.178 0.000 1.330 110 L HN 0.838 nan 8.230 nan 0.000 0.410 111 E N 3.052 123.314 120.200 0.103 0.000 2.467 111 E HA -0.079 4.271 4.350 -0.000 0.000 0.264 111 E C 0.910 177.568 176.600 0.098 0.000 1.020 111 E CA 0.253 56.714 56.400 0.101 0.000 0.945 111 E CB 0.933 30.702 29.700 0.115 0.000 0.942 111 E HN 0.603 nan 8.360 nan 0.000 0.449 112 R N 3.039 123.558 120.500 0.031 0.000 2.136 112 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 112 R C 2.083 178.132 176.300 -0.418 0.000 1.131 112 R CA 2.412 58.375 56.100 -0.229 0.000 0.937 112 R CB -0.408 29.736 30.300 -0.260 0.000 0.863 112 R HN 0.594 nan 8.270 nan 0.000 0.435 113 F N 0.208 120.131 119.950 -0.045 0.000 2.234 113 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 113 F C 2.515 178.390 175.800 0.125 0.000 1.087 113 F CA 0.988 59.040 58.000 0.087 0.000 1.340 113 F CB -0.313 38.774 39.000 0.145 0.000 1.031 113 F HN 0.231 nan 8.300 nan 0.000 0.500 114 A N -0.557 122.408 122.820 0.242 0.000 1.969 114 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 114 A C 2.042 179.719 177.584 0.155 0.000 1.169 114 A CA 0.976 53.119 52.037 0.178 0.000 0.635 114 A CB -1.227 17.855 19.000 0.136 0.000 0.810 114 A HN 0.425 nan 8.150 nan 0.000 0.445 115 F N -0.707 119.233 119.950 -0.016 0.000 2.113 115 F HA -0.176 4.351 4.527 0.000 0.000 0.297 115 F C 2.124 177.987 175.800 0.104 0.000 1.103 115 F CA 1.668 59.659 58.000 -0.014 0.000 1.248 115 F CB -0.196 38.748 39.000 -0.094 0.000 0.999 115 F HN 0.298 nan 8.300 nan 0.000 0.475 116 Y N 1.045 121.566 120.300 0.368 0.000 2.128 116 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 116 Y C 2.522 178.501 175.900 0.132 0.000 1.154 116 Y CA 1.342 59.587 58.100 0.242 0.000 1.149 116 Y CB -1.223 37.289 38.460 0.087 0.000 0.976 116 Y HN 0.087 nan 8.280 nan 0.000 0.505 117 E N -0.151 120.216 120.200 0.279 0.000 2.085 117 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 117 E C 2.196 178.842 176.600 0.077 0.000 0.994 117 E CA 1.431 57.926 56.400 0.160 0.000 0.801 117 E CB -0.345 29.440 29.700 0.142 0.000 0.743 117 E HN 0.455 nan 8.360 nan 0.000 0.453 118 Q N 0.557 120.365 119.800 0.014 0.000 2.079 118 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 118 Q C 1.927 177.871 176.000 -0.093 0.000 0.974 118 Q CA 1.763 57.522 55.803 -0.074 0.000 0.840 118 Q CB -0.414 28.222 28.738 -0.170 0.000 0.898 118 Q HN 0.205 nan 8.270 nan 0.000 0.430 119 A N 0.402 123.164 122.820 -0.098 0.000 2.019 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 119 A C 1.872 179.499 177.584 0.071 0.000 1.164 119 A CA 1.531 53.556 52.037 -0.020 0.000 0.644 119 A CB -0.420 18.697 19.000 0.194 0.000 0.805 119 A HN 0.391 nan 8.150 nan 0.000 0.449 120 K N -0.051 120.401 120.400 0.087 0.000 2.360 120 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 120 K C 0.764 177.388 176.600 0.039 0.000 1.046 120 K CA 1.013 57.341 56.287 0.068 0.000 0.945 120 K CB -0.074 32.465 32.500 0.065 0.000 0.750 120 K HN 0.395 nan 8.250 nan 0.000 0.464 121 N N 0.546 119.261 118.700 0.025 0.000 2.336 121 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 121 N C -0.045 175.484 175.510 0.031 0.000 1.113 121 N CA 0.112 53.175 53.050 0.021 0.000 0.858 121 N CB 0.339 38.831 38.487 0.008 0.000 0.970 121 N HN 0.088 nan 8.380 nan 0.000 0.471 122 A N 0.215 123.050 122.820 0.026 0.000 2.445 122 A HA 0.002 4.322 4.320 -0.000 0.000 0.242 122 A C 0.984 178.620 177.584 0.086 0.000 1.075 122 A CA -0.253 51.812 52.037 0.046 0.000 0.777 122 A CB 0.215 19.224 19.000 0.014 0.000 1.013 122 A HN 0.321 nan 8.150 nan 0.000 0.493 123 Y N 1.109 121.408 120.300 -0.001 0.000 2.263 123 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 123 Y C 0.932 176.835 175.900 0.005 0.000 1.130 123 Y CA 1.332 59.435 58.100 0.006 0.000 1.179 123 Y CB 0.089 38.559 38.460 0.016 0.000 0.998 123 Y HN 0.774 nan 8.280 nan 0.000 0.532 124 C N 0.583 119.907 119.300 0.041 0.000 2.782 124 C HA 0.687 5.147 4.460 -0.000 0.000 0.328 124 C C -1.361 173.618 174.990 -0.018 0.000 1.145 124 C CA -0.938 58.059 59.018 -0.035 0.000 1.358 124 C CB 0.559 28.320 27.740 0.036 0.000 1.841 124 C HN -0.085 nan 8.230 nan 0.000 0.477 125 V N 6.837 126.737 119.914 -0.023 0.000 2.409 125 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 125 V C -0.076 176.010 176.094 -0.013 0.000 1.020 125 V CA -0.257 62.038 62.300 -0.009 0.000 0.848 125 V CB 1.560 33.413 31.823 0.051 0.000 0.990 125 V HN 0.755 nan 8.190 nan 0.000 0.430 126 I N 4.224 124.773 120.570 -0.036 0.000 2.304 126 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 126 I C 0.663 176.779 176.117 -0.002 0.000 1.018 126 I CA -0.327 60.959 61.300 -0.023 0.000 1.260 126 I CB 1.530 39.499 38.000 -0.051 0.000 1.390 126 I HN 0.676 nan 8.210 nan 0.000 0.475 127 A N 5.856 128.694 122.820 0.029 0.000 2.650 127 A HA 0.459 4.779 4.320 -0.000 0.000 0.320 127 A C 0.549 178.165 177.584 0.054 0.000 1.466 127 A CA -0.406 51.663 52.037 0.055 0.000 1.099 127 A CB -0.119 18.920 19.000 0.065 0.000 1.136 127 A HN 0.769 nan 8.150 nan 0.000 0.532 128 S N 1.704 117.435 115.700 0.053 0.000 2.661 128 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 128 S C 0.941 175.577 174.600 0.059 0.000 1.225 128 S CA 0.107 58.347 58.200 0.067 0.000 0.986 128 S CB 1.219 64.462 63.200 0.071 0.000 1.008 128 S HN 1.036 nan 8.310 nan 0.000 0.565 129 G N -0.595 108.237 108.800 0.053 0.000 3.434 129 G HA2 0.213 4.173 3.960 -0.000 0.000 0.258 129 G HA3 0.213 4.173 3.960 -0.000 0.000 0.258 129 G C 0.045 174.968 174.900 0.038 0.000 1.128 129 G CA -0.346 44.774 45.100 0.032 0.000 0.792 129 G HN 0.753 nan 8.290 nan 0.000 0.539 130 E N 0.636 120.871 120.200 0.057 0.000 2.498 130 E HA 0.147 4.497 4.350 -0.000 0.000 0.252 130 E C 1.256 177.878 176.600 0.036 0.000 1.025 130 E CA 0.136 56.571 56.400 0.058 0.000 0.938 130 E CB 0.585 30.338 29.700 0.088 0.000 0.947 130 E HN 0.027 nan 8.360 nan 0.000 0.478 131 S N 3.093 118.806 115.700 0.021 0.000 2.470 131 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 131 S C 0.479 175.076 174.600 -0.005 0.000 1.006 131 S CA 0.315 58.518 58.200 0.005 0.000 0.934 131 S CB 0.132 63.332 63.200 -0.001 0.000 0.778 131 S HN 0.689 nan 8.310 nan 0.000 0.517 132 A N 1.688 124.506 122.820 -0.004 0.000 2.425 132 A HA 0.306 4.626 4.320 -0.000 0.000 0.249 132 A C 0.312 177.888 177.584 -0.014 0.000 1.084 132 A CA -0.207 51.820 52.037 -0.016 0.000 0.781 132 A CB 0.207 19.189 19.000 -0.030 0.000 1.019 132 A HN 0.396 nan 8.150 nan 0.000 0.490 133 Q N -0.082 119.699 119.800 -0.032 0.000 2.368 133 Q HA 0.328 4.668 4.340 -0.000 0.000 0.237 133 Q C -0.908 175.103 176.000 0.019 0.000 0.987 133 Q CA -0.102 55.634 55.803 -0.112 0.000 0.896 133 Q CB 0.352 28.970 28.738 -0.199 0.000 1.241 133 Q HN 0.672 nan 8.270 nan 0.000 0.485 134 Y N -1.325 119.012 120.300 0.061 0.000 3.589 134 Y HA -0.297 4.253 4.550 -0.000 0.000 0.218 134 Y C 0.478 176.544 175.900 0.278 0.000 1.234 134 Y CA 0.547 58.738 58.100 0.151 0.000 1.576 134 Y CB -2.084 36.531 38.460 0.258 0.000 1.487 134 Y HN 0.662 nan 8.280 nan 0.000 0.616 135 A N -1.085 121.871 122.820 0.227 0.000 2.387 135 A HA 0.202 4.522 4.320 -0.000 0.000 0.234 135 A C 0.817 178.571 177.584 0.284 0.000 1.253 135 A CA -0.340 51.872 52.037 0.291 0.000 0.894 135 A CB 0.042 19.147 19.000 0.176 0.000 0.963 135 A HN 0.358 nan 8.150 nan 0.000 0.508 136 N N 0.336 119.083 118.700 0.078 0.000 2.492 136 N HA 0.351 5.091 4.740 -0.000 0.000 0.260 136 N C -1.045 174.491 175.510 0.043 0.000 1.215 136 N CA 0.308 53.316 53.050 -0.069 0.000 0.923 136 N CB 1.533 39.789 38.487 -0.384 0.000 1.092 136 N HN 0.253 nan 8.380 nan 0.000 0.448 137 L N 2.569 123.817 121.223 0.041 0.000 2.470 137 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 137 L C -1.063 175.804 176.870 -0.005 0.000 0.964 137 L CA -0.356 54.487 54.840 0.005 0.000 0.839 137 L CB 1.453 43.337 42.059 -0.292 0.000 1.276 137 L HN 0.434 nan 8.230 nan 0.000 0.403 138 I N 5.679 126.260 120.570 0.018 0.000 2.331 138 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 138 I C -0.672 175.394 176.117 -0.086 0.000 0.998 138 I CA -0.481 60.756 61.300 -0.106 0.000 1.267 138 I CB 1.087 38.953 38.000 -0.224 0.000 1.386 138 I HN 0.416 nan 8.210 nan 0.000 0.476 139 L N 6.406 127.572 121.223 -0.096 0.000 2.341 139 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 139 L C -0.346 176.611 176.870 0.146 0.000 1.005 139 L CA -0.570 54.259 54.840 -0.018 0.000 0.818 139 L CB 1.758 43.712 42.059 -0.175 0.000 1.259 139 L HN 0.585 nan 8.230 nan 0.000 0.418 140 Q N 3.531 123.452 119.800 0.201 0.000 2.307 140 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 140 Q C -0.779 175.327 176.000 0.177 0.000 0.961 140 Q CA -0.692 55.221 55.803 0.183 0.000 0.882 140 Q CB 1.867 30.651 28.738 0.076 0.000 1.264 140 Q HN 0.427 nan 8.270 nan 0.000 0.446 141 K N 2.328 122.755 120.400 0.044 0.000 2.298 141 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 141 K C -0.091 176.385 176.600 -0.207 0.000 1.032 141 K CA -0.042 55.970 56.287 -0.458 0.000 0.958 141 K CB 0.743 32.886 32.500 -0.595 0.000 0.978 141 K HN 0.788 nan 8.250 nan 0.000 0.472 142 G N 1.444 110.063 108.800 -0.302 0.000 2.606 142 G HA2 0.399 4.359 3.960 -0.000 0.000 0.262 142 G HA3 0.399 4.359 3.960 -0.000 0.000 0.262 142 G C -0.497 174.111 174.900 -0.487 0.000 1.394 142 G CA -0.489 44.468 45.100 -0.238 0.000 1.044 142 G HN 0.570 nan 8.290 nan 0.000 0.553 143 V N -2.284 117.219 119.914 -0.684 0.000 2.837 143 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 143 V C -0.148 175.569 176.094 -0.628 0.000 1.059 143 V CA -0.908 60.923 62.300 -0.781 0.000 1.004 143 V CB 1.561 32.752 31.823 -1.052 0.000 1.045 143 V HN 0.423 nan 8.190 nan 0.000 0.465 144 V N 4.072 123.694 119.914 -0.487 0.000 2.350 144 V HA 0.433 4.553 4.120 -0.000 0.000 0.276 144 V C -0.003 175.896 176.094 -0.324 0.000 1.028 144 V CA -0.145 61.962 62.300 -0.320 0.000 0.860 144 V CB 0.296 32.010 31.823 -0.182 0.000 0.990 144 V HN 0.761 nan 8.190 nan 0.000 0.453 145 F N 0.000 119.912 119.950 -0.064 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 145 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574