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 3lqd_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLSGEEKSA VTALWGKVNV EEVGGETLGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE ASAVMGNPKV KAHGKKVLAA FSEGLSHLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VIVLSHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 2 H N 2.539 121.585 119.070 -0.041 0.000 2.519 2 H HA 0.859 5.417 4.556 0.004 0.000 0.316 2 H C -1.182 174.119 175.328 -0.044 0.000 1.065 2 H CA -0.519 55.505 56.048 -0.039 0.000 1.264 2 H CB 1.242 30.986 29.762 -0.030 0.000 1.413 2 H HN 0.868 nan 8.280 nan 0.000 0.465 3 L N 4.356 125.259 121.223 -0.533 0.000 2.455 3 L HA 0.305 4.647 4.340 0.004 0.000 0.264 3 L C -0.129 176.473 176.870 -0.447 0.000 0.968 3 L CA -1.058 53.516 54.840 -0.443 0.000 0.827 3 L CB 2.341 44.260 42.059 -0.233 0.000 1.317 3 L HN 0.806 nan 8.230 nan 0.000 0.407 4 S N 0.793 116.287 115.700 -0.343 0.000 2.593 4 S HA 0.216 4.689 4.470 0.004 0.000 0.269 4 S C 1.295 175.815 174.600 -0.133 0.000 1.334 4 S CA 0.031 58.108 58.200 -0.205 0.000 1.015 4 S CB 1.510 64.639 63.200 -0.120 0.000 0.912 4 S HN 0.836 nan 8.310 nan 0.000 0.541 5 G N 1.149 109.896 108.800 -0.089 0.000 2.681 5 G HA2 -0.309 3.653 3.960 0.004 0.000 0.220 5 G HA3 -0.309 3.653 3.960 0.004 0.000 0.220 5 G C 1.127 175.992 174.900 -0.058 0.000 1.210 5 G CA 1.419 46.481 45.100 -0.063 0.000 0.783 5 G HN 0.873 nan 8.290 nan 0.000 0.609 6 E N 0.188 120.357 120.200 -0.050 0.000 2.038 6 E HA -0.123 4.230 4.350 0.004 0.000 0.195 6 E C 2.527 179.097 176.600 -0.050 0.000 1.000 6 E CA 1.301 57.676 56.400 -0.042 0.000 0.803 6 E CB -0.166 29.514 29.700 -0.034 0.000 0.750 6 E HN 0.599 nan 8.360 nan 0.000 0.448 7 E N 0.421 120.581 120.200 -0.067 0.000 2.160 7 E HA -0.203 4.149 4.350 0.004 0.000 0.195 7 E C 2.027 178.575 176.600 -0.086 0.000 0.991 7 E CA 0.648 57.002 56.400 -0.077 0.000 0.810 7 E CB 0.040 29.680 29.700 -0.100 0.000 0.742 7 E HN 0.038 nan 8.360 nan 0.000 0.466 8 K N 0.479 120.823 120.400 -0.094 0.000 2.097 8 K HA -0.068 4.254 4.320 0.004 0.000 0.205 8 K C 2.148 178.715 176.600 -0.055 0.000 1.050 8 K CA 0.907 57.138 56.287 -0.092 0.000 0.938 8 K CB 0.056 32.500 32.500 -0.092 0.000 0.718 8 K HN -0.017 nan 8.250 nan 0.000 0.442 9 S N 0.594 116.272 115.700 -0.038 0.000 2.371 9 S HA -0.059 4.413 4.470 0.004 0.000 0.224 9 S C 2.057 176.660 174.600 0.005 0.000 1.029 9 S CA 0.978 59.169 58.200 -0.014 0.000 0.978 9 S CB -0.104 63.088 63.200 -0.014 0.000 0.833 9 S HN 0.433 nan 8.310 nan 0.000 0.466 10 A N 1.603 124.423 122.820 -0.001 0.000 1.865 10 A HA -0.075 4.247 4.320 0.004 0.000 0.217 10 A C 2.332 179.971 177.584 0.090 0.000 1.191 10 A CA 1.714 53.766 52.037 0.024 0.000 0.623 10 A CB -1.155 17.848 19.000 0.004 0.000 0.826 10 A HN 0.320 nan 8.150 nan 0.000 0.444 11 V N 0.276 120.222 119.914 0.053 0.000 2.380 11 V HA -0.276 3.846 4.120 0.004 0.000 0.251 11 V C 2.700 178.893 176.094 0.165 0.000 1.063 11 V CA 2.546 64.872 62.300 0.042 0.000 1.055 11 V CB -1.402 30.244 31.823 -0.295 0.000 0.657 11 V HN 0.708 nan 8.190 nan 0.000 0.455 12 T N 0.106 114.721 114.554 0.102 0.000 2.706 12 T HA 0.011 4.364 4.350 0.004 0.000 0.255 12 T C 2.147 176.962 174.700 0.192 0.000 1.048 12 T CA 1.179 63.373 62.100 0.156 0.000 1.153 12 T CB -0.687 68.228 68.868 0.079 0.000 0.865 12 T HN 0.517 nan 8.240 nan 0.000 0.414 13 A N 1.781 124.666 122.820 0.109 0.000 1.894 13 A HA -0.209 4.114 4.320 0.004 0.000 0.220 13 A C 2.314 179.935 177.584 0.062 0.000 1.237 13 A CA 2.218 54.299 52.037 0.073 0.000 0.660 13 A CB -1.321 17.700 19.000 0.035 0.000 0.835 13 A HN 0.399 nan 8.150 nan 0.000 0.461 14 L N -1.380 119.870 121.223 0.045 0.000 2.012 14 L HA -0.189 4.153 4.340 0.004 0.000 0.210 14 L C 2.401 179.284 176.870 0.022 0.000 1.073 14 L CA 2.318 57.099 54.840 -0.099 0.000 0.748 14 L CB -0.471 41.548 42.059 -0.067 0.000 0.891 14 L HN 0.720 nan 8.230 nan 0.000 0.431 15 W N 0.171 121.517 121.300 0.077 0.000 2.392 15 W HA -0.122 4.540 4.660 0.004 0.000 0.279 15 W C 1.899 178.488 176.519 0.117 0.000 1.225 15 W CA 1.166 58.598 57.345 0.145 0.000 1.233 15 W CB -0.327 29.248 29.460 0.191 0.000 1.122 15 W HN 0.384 nan 8.180 nan 0.000 0.561 16 G N 0.842 109.735 108.800 0.154 0.000 2.432 16 G HA2 -0.286 3.676 3.960 0.004 0.000 0.219 16 G HA3 -0.286 3.676 3.960 0.004 0.000 0.219 16 G C 1.481 176.393 174.900 0.019 0.000 1.135 16 G CA 0.739 45.884 45.100 0.075 0.000 0.767 16 G HN 0.260 nan 8.290 nan 0.000 0.550 17 K N -0.116 120.318 120.400 0.056 0.000 2.404 17 K HA 0.229 4.551 4.320 0.004 0.000 0.194 17 K C 0.182 176.901 176.600 0.197 0.000 1.023 17 K CA -0.371 56.008 56.287 0.153 0.000 1.094 17 K CB 0.885 33.555 32.500 0.284 0.000 0.841 17 K HN 0.109 nan 8.250 nan 0.000 0.523 18 V N 3.253 123.195 119.914 0.046 0.000 2.529 18 V HA -0.070 4.052 4.120 0.004 0.000 0.292 18 V C 0.537 176.521 176.094 -0.183 0.000 1.028 18 V CA -0.390 61.840 62.300 -0.115 0.000 1.074 18 V CB 0.347 31.802 31.823 -0.614 0.000 0.958 18 V HN 0.326 nan 8.190 nan 0.000 0.481 19 N N 4.411 123.016 118.700 -0.158 0.000 2.416 19 N HA -0.005 4.737 4.740 0.004 0.000 0.271 19 N C 0.740 176.154 175.510 -0.160 0.000 1.245 19 N CA 0.239 53.212 53.050 -0.129 0.000 0.940 19 N CB 1.572 40.007 38.487 -0.086 0.000 1.175 19 N HN 0.518 nan 8.380 nan 0.000 0.483 20 V N 4.048 123.883 119.914 -0.132 0.000 2.970 20 V HA -0.098 4.024 4.120 0.004 0.000 0.260 20 V C 1.662 177.719 176.094 -0.062 0.000 1.100 20 V CA 1.440 63.675 62.300 -0.108 0.000 1.122 20 V CB -0.142 31.645 31.823 -0.060 0.000 0.721 20 V HN 0.619 nan 8.190 nan 0.000 0.483 21 E N -0.565 119.602 120.200 -0.054 0.000 2.166 21 E HA -0.067 4.285 4.350 0.004 0.000 0.192 21 E C 1.914 178.492 176.600 -0.037 0.000 0.967 21 E CA 0.684 57.065 56.400 -0.031 0.000 0.840 21 E CB 0.098 29.784 29.700 -0.023 0.000 0.795 21 E HN 0.699 nan 8.360 nan 0.000 0.470 22 E N 0.897 121.064 120.200 -0.055 0.000 2.045 22 E HA -0.029 4.324 4.350 0.004 0.000 0.190 22 E C 2.353 178.891 176.600 -0.104 0.000 0.968 22 E CA 0.551 56.919 56.400 -0.052 0.000 0.813 22 E CB 0.101 29.797 29.700 -0.006 0.000 0.780 22 E HN -0.068 nan 8.360 nan 0.000 0.455 23 V N 1.425 121.227 119.914 -0.185 0.000 2.219 23 V HA -0.263 3.860 4.120 0.004 0.000 0.248 23 V C 2.457 178.449 176.094 -0.169 0.000 1.053 23 V CA 2.273 64.409 62.300 -0.272 0.000 1.009 23 V CB -1.210 30.400 31.823 -0.355 0.000 0.636 23 V HN 0.464 nan 8.190 nan 0.000 0.445 24 G N -0.444 108.293 108.800 -0.105 0.000 2.475 24 G HA2 -0.184 3.779 3.960 0.004 0.000 0.220 24 G HA3 -0.184 3.779 3.960 0.004 0.000 0.220 24 G C 1.559 176.431 174.900 -0.047 0.000 1.125 24 G CA 1.121 46.189 45.100 -0.054 0.000 0.755 24 G HN 0.644 nan 8.290 nan 0.000 0.565 25 G N 0.525 109.300 108.800 -0.041 0.000 2.453 25 G HA2 -0.177 3.786 3.960 0.004 0.000 0.215 25 G HA3 -0.177 3.786 3.960 0.004 0.000 0.215 25 G C 1.552 176.429 174.900 -0.038 0.000 1.201 25 G CA 1.214 46.301 45.100 -0.022 0.000 0.784 25 G HN 0.490 nan 8.290 nan 0.000 0.545 26 E N -0.405 119.762 120.200 -0.055 0.000 2.058 26 E HA -0.108 4.244 4.350 0.004 0.000 0.194 26 E C 2.650 179.209 176.600 -0.068 0.000 0.997 26 E CA 1.652 58.023 56.400 -0.049 0.000 0.801 26 E CB -0.400 29.271 29.700 -0.049 0.000 0.746 26 E HN 0.309 nan 8.360 nan 0.000 0.450 27 T N 0.343 114.843 114.554 -0.091 0.000 2.607 27 T HA -0.197 4.155 4.350 0.004 0.000 0.267 27 T C 1.708 176.367 174.700 -0.067 0.000 1.049 27 T CA 1.484 63.532 62.100 -0.087 0.000 1.162 27 T CB -0.424 68.382 68.868 -0.104 0.000 0.863 27 T HN 0.169 nan 8.240 nan 0.000 0.424 28 L N 0.924 122.108 121.223 -0.065 0.000 2.079 28 L HA 0.052 4.394 4.340 0.004 0.000 0.210 28 L C 2.440 179.239 176.870 -0.117 0.000 1.081 28 L CA 2.245 57.030 54.840 -0.091 0.000 0.752 28 L CB -1.119 40.885 42.059 -0.092 0.000 0.896 28 L HN 0.307 nan 8.230 nan 0.000 0.433 29 G N -0.772 107.976 108.800 -0.086 0.000 2.421 29 G HA2 -0.235 3.728 3.960 0.004 0.000 0.216 29 G HA3 -0.235 3.728 3.960 0.004 0.000 0.216 29 G C 1.708 176.555 174.900 -0.088 0.000 1.171 29 G CA 0.711 45.763 45.100 -0.081 0.000 0.775 29 G HN 0.399 nan 8.290 nan 0.000 0.543 30 R N -0.431 120.020 120.500 -0.082 0.000 2.091 30 R HA -0.024 4.319 4.340 0.004 0.000 0.238 30 R C 2.545 178.796 176.300 -0.082 0.000 1.136 30 R CA 1.189 57.234 56.100 -0.092 0.000 0.959 30 R CB -0.689 29.558 30.300 -0.088 0.000 0.856 30 R HN 0.375 nan 8.270 nan 0.000 0.437 31 L N 1.317 122.518 121.223 -0.036 0.000 2.013 31 L HA -0.191 4.151 4.340 0.004 0.000 0.212 31 L C 2.143 178.983 176.870 -0.050 0.000 1.073 31 L CA 1.655 56.512 54.840 0.028 0.000 0.753 31 L CB -0.282 41.779 42.059 0.004 0.000 0.890 31 L HN 0.147 nan 8.230 nan 0.000 0.432 32 L N -1.793 119.360 121.223 -0.116 0.000 2.093 32 L HA -0.177 4.166 4.340 0.004 0.000 0.208 32 L C 2.330 179.118 176.870 -0.135 0.000 1.085 32 L CA 1.001 55.761 54.840 -0.134 0.000 0.755 32 L CB -0.583 41.386 42.059 -0.150 0.000 0.904 32 L HN 0.178 nan 8.230 nan 0.000 0.435 33 V N -1.101 118.730 119.914 -0.138 0.000 2.323 33 V HA -0.168 3.954 4.120 0.004 0.000 0.244 33 V C 2.321 178.284 176.094 -0.219 0.000 1.041 33 V CA 1.181 63.395 62.300 -0.143 0.000 1.025 33 V CB -0.168 31.579 31.823 -0.126 0.000 0.656 33 V HN 0.166 nan 8.190 nan 0.000 0.451 34 V N -1.697 118.022 119.914 -0.325 0.000 2.488 34 V HA -0.076 4.047 4.120 0.004 0.000 0.246 34 V C 0.728 176.322 176.094 -0.833 0.000 1.046 34 V CA 1.163 63.111 62.300 -0.586 0.000 1.053 34 V CB -0.526 30.841 31.823 -0.760 0.000 0.679 34 V HN 0.571 nan 8.190 nan 0.000 0.458 35 Y N 0.053 120.122 120.300 -0.385 0.000 2.842 35 Y HA 0.401 4.953 4.550 0.004 0.000 0.334 35 Y C -1.920 173.482 175.900 -0.830 0.000 1.019 35 Y CA -2.843 54.735 58.100 -0.869 0.000 1.258 35 Y CB 0.634 38.467 38.460 -1.046 0.000 1.106 35 Y HN 0.169 nan 8.280 nan 0.000 0.545 36 P HA -0.122 nan 4.420 nan 0.000 0.223 36 P C 1.123 178.419 177.300 -0.007 0.000 1.151 36 P CA 1.145 64.175 63.100 -0.116 0.000 0.787 36 P CB -0.028 31.685 31.700 0.022 0.000 0.788 37 W N 0.254 121.640 121.300 0.144 0.000 2.595 37 W HA -0.030 4.632 4.660 0.004 0.000 0.257 37 W C 1.524 178.174 176.519 0.219 0.000 1.267 37 W CA 1.353 58.776 57.345 0.131 0.000 1.300 37 W CB -2.379 27.150 29.460 0.115 0.000 1.120 37 W HN -0.079 nan 8.180 nan 0.000 0.618 38 T N -1.197 113.276 114.554 -0.135 0.000 2.977 38 T HA -0.197 4.155 4.350 0.004 0.000 0.271 38 T C 1.478 176.426 174.700 0.413 0.000 1.105 38 T CA 1.586 63.830 62.100 0.240 0.000 1.116 38 T CB -0.534 68.333 68.868 -0.002 0.000 0.878 38 T HN 0.492 nan 8.240 nan 0.000 0.509 39 Q N 0.412 120.331 119.800 0.199 0.000 2.291 39 Q HA 0.028 4.371 4.340 0.004 0.000 0.205 39 Q C 2.425 178.528 176.000 0.172 0.000 0.970 39 Q CA 0.880 56.795 55.803 0.187 0.000 0.876 39 Q CB -0.255 28.534 28.738 0.085 0.000 0.935 39 Q HN 0.591 nan 8.270 nan 0.000 0.455 40 R N 0.598 121.140 120.500 0.070 0.000 2.105 40 R HA -0.147 4.195 4.340 0.004 0.000 0.239 40 R C 1.137 177.315 176.300 -0.204 0.000 1.135 40 R CA 1.345 57.360 56.100 -0.141 0.000 0.967 40 R CB -0.094 29.994 30.300 -0.353 0.000 0.861 40 R HN 0.212 nan 8.270 nan 0.000 0.442 41 F N -1.025 118.926 119.950 0.002 0.000 2.802 41 F HA 0.093 4.622 4.527 0.003 0.000 0.300 41 F C 0.257 175.674 175.800 -0.638 0.000 1.168 41 F CA 0.322 58.158 58.000 -0.273 0.000 1.433 41 F CB 0.319 39.115 39.000 -0.340 0.000 1.115 41 F HN -0.057 nan 8.300 nan 0.000 0.582 42 F N -0.729 119.182 119.950 -0.065 0.000 2.733 42 F HA 0.178 4.708 4.527 0.006 0.000 0.380 42 F C 1.498 177.247 175.800 -0.085 0.000 1.324 42 F CA -0.624 57.170 58.000 -0.343 0.000 1.178 42 F CB -0.200 38.408 39.000 -0.653 0.000 1.093 42 F HN -0.066 nan 8.300 nan 0.000 0.512 43 E N 0.778 121.046 120.200 0.112 0.000 2.072 43 E HA -0.172 4.180 4.350 0.004 0.000 0.190 43 E C 2.220 178.932 176.600 0.188 0.000 0.982 43 E CA 1.550 58.027 56.400 0.128 0.000 0.803 43 E CB 0.110 29.846 29.700 0.059 0.000 0.755 43 E HN 0.329 nan 8.360 nan 0.000 0.453 44 S N -0.338 115.489 115.700 0.210 0.000 2.528 44 S HA -0.121 4.351 4.470 0.004 0.000 0.244 44 S C 1.298 176.094 174.600 0.327 0.000 0.982 44 S CA 0.444 58.779 58.200 0.225 0.000 0.953 44 S CB -0.562 62.750 63.200 0.188 0.000 0.754 44 S HN 0.264 nan 8.310 nan 0.000 0.529 45 F N 2.234 122.244 119.950 0.099 0.000 2.811 45 F HA 0.397 4.926 4.527 0.004 0.000 0.301 45 F C 1.946 177.791 175.800 0.074 0.000 1.151 45 F CA -0.201 57.863 58.000 0.107 0.000 1.412 45 F CB -0.394 38.707 39.000 0.168 0.000 1.113 45 F HN 0.534 nan 8.300 nan 0.000 0.579 46 G N -0.020 108.909 108.800 0.214 0.000 2.513 46 G HA2 -0.239 3.723 3.960 0.004 0.000 0.227 46 G HA3 -0.239 3.723 3.960 0.004 0.000 0.227 46 G C -0.951 174.019 174.900 0.117 0.000 1.176 46 G CA -0.310 44.867 45.100 0.128 0.000 0.967 46 G HN 0.173 nan 8.290 nan 0.000 0.587 47 D N 1.134 121.587 120.400 0.088 0.000 2.295 47 D HA 0.596 5.239 4.640 0.004 0.000 0.248 47 D C 1.325 177.667 176.300 0.069 0.000 1.154 47 D CA -0.202 53.838 54.000 0.068 0.000 0.857 47 D CB 0.637 41.465 40.800 0.046 0.000 1.117 47 D HN 0.442 nan 8.370 nan 0.000 0.468 48 L N 2.533 123.793 121.223 0.062 0.000 2.920 48 L HA 0.060 4.402 4.340 0.004 0.000 0.257 48 L C 2.090 178.976 176.870 0.027 0.000 1.150 48 L CA -0.044 54.824 54.840 0.047 0.000 0.959 48 L CB 0.071 42.164 42.059 0.057 0.000 1.321 48 L HN 0.350 nan 8.230 nan 0.000 0.555 49 S N -1.479 114.238 115.700 0.029 0.000 2.440 49 S HA -0.107 4.365 4.470 0.004 0.000 0.240 49 S C 1.006 175.611 174.600 0.009 0.000 1.014 49 S CA 1.129 59.342 58.200 0.020 0.000 0.980 49 S CB -0.371 62.842 63.200 0.022 0.000 0.775 49 S HN 0.360 nan 8.310 nan 0.000 0.499 50 T N -0.609 113.948 114.554 0.006 0.000 2.906 50 T HA 0.697 5.050 4.350 0.004 0.000 0.295 50 T C 1.138 175.831 174.700 -0.011 0.000 1.075 50 T CA -0.219 61.880 62.100 -0.003 0.000 1.005 50 T CB 1.514 70.382 68.868 0.000 0.000 1.136 50 T HN 0.167 nan 8.240 nan 0.000 0.498 51 A N 1.877 124.685 122.820 -0.019 0.000 1.881 51 A HA -0.152 4.171 4.320 0.004 0.000 0.219 51 A C 2.339 179.911 177.584 -0.019 0.000 1.215 51 A CA 3.101 55.121 52.037 -0.028 0.000 0.648 51 A CB -1.343 17.640 19.000 -0.030 0.000 0.832 51 A HN 0.887 nan 8.150 nan 0.000 0.455 52 S N 0.296 115.989 115.700 -0.011 0.000 2.383 52 S HA 0.046 4.518 4.470 0.004 0.000 0.227 52 S C 2.206 176.806 174.600 0.001 0.000 1.026 52 S CA 1.285 59.482 58.200 -0.006 0.000 0.981 52 S CB -0.688 62.510 63.200 -0.003 0.000 0.818 52 S HN 0.905 nan 8.310 nan 0.000 0.472 53 A N 2.096 124.919 122.820 0.005 0.000 1.845 53 A HA -0.001 4.322 4.320 0.004 0.000 0.215 53 A C 2.388 179.984 177.584 0.020 0.000 1.195 53 A CA 1.595 53.642 52.037 0.016 0.000 0.616 53 A CB -1.286 17.726 19.000 0.021 0.000 0.832 53 A HN 0.314 nan 8.150 nan 0.000 0.443 54 V N 0.444 120.363 119.914 0.009 0.000 2.236 54 V HA -0.384 3.738 4.120 0.004 0.000 0.255 54 V C 2.439 178.536 176.094 0.003 0.000 1.068 54 V CA 2.466 64.766 62.300 0.000 0.000 1.044 54 V CB -0.787 31.018 31.823 -0.029 0.000 0.653 54 V HN 0.616 nan 8.190 nan 0.000 0.448 55 M N -0.048 119.550 119.600 -0.004 0.000 2.561 55 M HA 0.192 4.674 4.480 0.004 0.000 0.238 55 M C 1.921 178.225 176.300 0.007 0.000 1.131 55 M CA 1.146 56.445 55.300 -0.001 0.000 1.046 55 M CB -0.874 31.721 32.600 -0.009 0.000 1.532 55 M HN 0.443 nan 8.290 nan 0.000 0.497 56 G N 0.766 109.573 108.800 0.011 0.000 2.510 56 G HA2 -0.091 3.871 3.960 0.004 0.000 0.212 56 G HA3 -0.091 3.871 3.960 0.004 0.000 0.212 56 G C 0.814 175.727 174.900 0.021 0.000 1.151 56 G CA -0.203 44.905 45.100 0.013 0.000 0.817 56 G HN 0.413 nan 8.290 nan 0.000 0.534 57 N N 1.549 120.269 118.700 0.034 0.000 2.374 57 N HA 0.035 4.777 4.740 0.004 0.000 0.269 57 N C -1.452 174.087 175.510 0.048 0.000 1.310 57 N CA -0.899 52.181 53.050 0.051 0.000 0.877 57 N CB 1.755 40.294 38.487 0.087 0.000 1.096 57 N HN -0.049 nan 8.380 nan 0.000 0.484 58 P HA -0.092 nan 4.420 nan 0.000 0.216 58 P C 0.793 178.097 177.300 0.007 0.000 1.153 58 P CA 1.595 64.702 63.100 0.011 0.000 0.848 58 P CB 0.323 32.018 31.700 -0.008 0.000 0.787 59 K N -0.734 119.650 120.400 -0.027 0.000 2.103 59 K HA -0.034 4.288 4.320 0.004 0.000 0.204 59 K C 1.982 178.660 176.600 0.130 0.000 1.052 59 K CA 0.870 57.060 56.287 -0.161 0.000 0.945 59 K CB -0.798 31.349 32.500 -0.588 0.000 0.722 59 K HN -0.037 nan 8.250 nan 0.000 0.443 60 V N 1.989 122.081 119.914 0.296 0.000 2.287 60 V HA -0.306 3.817 4.120 0.004 0.000 0.248 60 V C 2.028 178.227 176.094 0.175 0.000 1.053 60 V CA 1.847 64.324 62.300 0.296 0.000 1.027 60 V CB -0.359 31.558 31.823 0.156 0.000 0.646 60 V HN 0.276 nan 8.190 nan 0.000 0.447 61 K N -0.015 120.447 120.400 0.103 0.000 2.057 61 K HA -0.103 4.219 4.320 0.004 0.000 0.207 61 K C 2.269 178.916 176.600 0.079 0.000 1.049 61 K CA 1.461 57.786 56.287 0.064 0.000 0.931 61 K CB -0.475 32.046 32.500 0.035 0.000 0.714 61 K HN 0.491 nan 8.250 nan 0.000 0.440 62 A N 0.579 123.455 122.820 0.093 0.000 1.877 62 A HA -0.228 4.095 4.320 0.004 0.000 0.216 62 A C 2.017 179.709 177.584 0.179 0.000 1.186 62 A CA 1.923 54.020 52.037 0.099 0.000 0.620 62 A CB -0.767 18.265 19.000 0.052 0.000 0.822 62 A HN 0.396 nan 8.150 nan 0.000 0.443 63 H N -0.358 118.833 119.070 0.201 0.000 2.395 63 H HA 0.049 4.607 4.556 0.004 0.000 0.299 63 H C 2.129 177.584 175.328 0.213 0.000 1.070 63 H CA 1.443 57.668 56.048 0.296 0.000 1.356 63 H CB -0.643 29.477 29.762 0.597 0.000 1.401 63 H HN 0.336 nan 8.280 nan 0.000 0.524 64 G N 0.645 109.490 108.800 0.076 0.000 2.513 64 G HA2 -0.404 3.559 3.960 0.004 0.000 0.219 64 G HA3 -0.404 3.559 3.960 0.004 0.000 0.219 64 G C 1.763 176.654 174.900 -0.016 0.000 1.160 64 G CA 1.128 46.223 45.100 -0.009 0.000 0.767 64 G HN 0.459 nan 8.290 nan 0.000 0.571 65 K N 0.345 120.755 120.400 0.016 0.000 2.057 65 K HA -0.016 4.306 4.320 0.004 0.000 0.206 65 K C 2.539 179.166 176.600 0.045 0.000 1.050 65 K CA 1.071 57.379 56.287 0.035 0.000 0.935 65 K CB -0.159 32.365 32.500 0.041 0.000 0.715 65 K HN 0.180 nan 8.250 nan 0.000 0.439 66 K N 0.171 120.582 120.400 0.017 0.000 2.127 66 K HA -0.181 4.141 4.320 0.004 0.000 0.208 66 K C 1.896 178.508 176.600 0.020 0.000 1.047 66 K CA 1.745 58.046 56.287 0.023 0.000 0.927 66 K CB -0.114 32.412 32.500 0.042 0.000 0.716 66 K HN 0.054 nan 8.250 nan 0.000 0.450 67 V N 1.591 121.478 119.914 -0.046 0.000 2.488 67 V HA -0.186 3.936 4.120 0.004 0.000 0.246 67 V C 2.251 178.521 176.094 0.293 0.000 1.046 67 V CA 1.072 63.435 62.300 0.105 0.000 1.053 67 V CB -0.341 31.538 31.823 0.092 0.000 0.679 67 V HN 0.333 nan 8.190 nan 0.000 0.458 68 L N 0.387 121.744 121.223 0.224 0.000 2.012 68 L HA -0.226 4.116 4.340 0.004 0.000 0.210 68 L C 2.676 179.793 176.870 0.410 0.000 1.073 68 L CA 2.423 57.456 54.840 0.322 0.000 0.748 68 L CB -0.902 41.261 42.059 0.172 0.000 0.891 68 L HN 0.411 nan 8.230 nan 0.000 0.431 69 A N -0.462 122.521 122.820 0.272 0.000 1.902 69 A HA -0.167 4.155 4.320 0.004 0.000 0.217 69 A C 2.437 180.166 177.584 0.242 0.000 1.181 69 A CA 1.707 53.889 52.037 0.242 0.000 0.623 69 A CB -0.634 18.460 19.000 0.156 0.000 0.818 69 A HN 0.503 nan 8.150 nan 0.000 0.443 70 A N -1.540 121.425 122.820 0.242 0.000 1.972 70 A HA 0.011 4.333 4.320 0.004 0.000 0.219 70 A C 1.936 179.701 177.584 0.301 0.000 1.169 70 A CA 1.372 53.570 52.037 0.269 0.000 0.635 70 A CB -0.673 18.481 19.000 0.257 0.000 0.810 70 A HN 0.472 nan 8.150 nan 0.000 0.446 71 F N 0.905 120.969 119.950 0.190 0.000 2.146 71 F HA -0.144 4.386 4.527 0.005 0.000 0.298 71 F C 2.819 178.585 175.800 -0.056 0.000 1.096 71 F CA 1.789 59.834 58.000 0.075 0.000 1.275 71 F CB -0.214 38.807 39.000 0.036 0.000 1.008 71 F HN 0.195 nan 8.300 nan 0.000 0.480 72 S N -0.393 115.463 115.700 0.260 0.000 2.356 72 S HA -0.252 4.220 4.470 0.004 0.000 0.223 72 S C 1.866 176.500 174.600 0.056 0.000 1.032 72 S CA 1.466 59.757 58.200 0.153 0.000 1.005 72 S CB -0.574 62.910 63.200 0.474 0.000 0.867 72 S HN 0.386 nan 8.310 nan 0.000 0.449 73 E N 1.066 121.307 120.200 0.070 0.000 2.049 73 E HA -0.145 4.207 4.350 0.004 0.000 0.198 73 E C 2.284 178.824 176.600 -0.101 0.000 1.007 73 E CA 1.236 57.611 56.400 -0.043 0.000 0.809 73 E CB -0.638 28.996 29.700 -0.111 0.000 0.749 73 E HN 0.526 nan 8.360 nan 0.000 0.450 74 G N 0.909 109.668 108.800 -0.068 0.000 2.491 74 G HA2 -0.304 3.659 3.960 0.004 0.000 0.218 74 G HA3 -0.304 3.659 3.960 0.004 0.000 0.218 74 G C 1.540 176.421 174.900 -0.031 0.000 1.180 74 G CA 0.973 46.063 45.100 -0.017 0.000 0.774 74 G HN 0.242 nan 8.290 nan 0.000 0.562 75 L N 0.514 121.677 121.223 -0.099 0.000 2.189 75 L HA -0.128 4.214 4.340 0.004 0.000 0.214 75 L C 3.065 179.871 176.870 -0.107 0.000 1.097 75 L CA 1.341 56.065 54.840 -0.193 0.000 0.764 75 L CB -0.142 41.645 42.059 -0.453 0.000 0.900 75 L HN 0.380 nan 8.230 nan 0.000 0.436 76 S N -1.769 113.911 115.700 -0.034 0.000 2.446 76 S HA -0.119 4.353 4.470 0.004 0.000 0.225 76 S C 1.246 175.864 174.600 0.029 0.000 1.016 76 S CA 0.546 58.757 58.200 0.018 0.000 0.943 76 S CB -0.115 63.131 63.200 0.077 0.000 0.786 76 S HN 0.488 nan 8.310 nan 0.000 0.508 77 H N 0.809 119.810 119.070 -0.116 0.000 2.524 77 H HA 0.451 5.009 4.556 0.004 0.000 0.297 77 H C 1.095 176.356 175.328 -0.111 0.000 1.115 77 H CA -0.164 55.809 56.048 -0.125 0.000 1.027 77 H CB -0.120 29.534 29.762 -0.180 0.000 1.591 77 H HN 0.257 nan 8.280 nan 0.000 0.543 78 L N -0.195 120.999 121.223 -0.048 0.000 2.127 78 L HA -0.220 4.123 4.340 0.004 0.000 0.211 78 L C 1.843 178.676 176.870 -0.063 0.000 1.089 78 L CA 1.931 56.739 54.840 -0.054 0.000 0.757 78 L CB -0.187 41.826 42.059 -0.077 0.000 0.899 78 L HN 0.529 nan 8.230 nan 0.000 0.434 79 D N -1.517 118.821 120.400 -0.102 0.000 2.263 79 D HA -0.213 4.429 4.640 0.004 0.000 0.208 79 D C 1.115 177.367 176.300 -0.080 0.000 0.971 79 D CA 0.817 54.759 54.000 -0.097 0.000 0.867 79 D CB -0.177 40.550 40.800 -0.121 0.000 0.929 79 D HN 0.213 nan 8.370 nan 0.000 0.492 80 N N -0.562 118.094 118.700 -0.073 0.000 2.687 80 N HA 0.156 4.898 4.740 0.004 0.000 0.275 80 N C 0.122 175.631 175.510 -0.001 0.000 1.789 80 N CA -0.266 52.770 53.050 -0.023 0.000 0.806 80 N CB 0.153 38.639 38.487 -0.003 0.000 1.256 80 N HN 0.091 nan 8.380 nan 0.000 0.500 81 L N 0.216 121.429 121.223 -0.017 0.000 2.141 81 L HA -0.021 4.321 4.340 0.004 0.000 0.209 81 L C 1.893 178.764 176.870 0.003 0.000 1.094 81 L CA 0.970 55.816 54.840 0.011 0.000 0.763 81 L CB -0.044 42.072 42.059 0.095 0.000 0.908 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 K N 0.147 120.486 120.400 -0.101 0.000 2.026 82 K HA -0.117 4.206 4.320 0.004 0.000 0.208 82 K C 2.154 178.720 176.600 -0.058 0.000 1.048 82 K CA 1.447 57.568 56.287 -0.277 0.000 0.929 82 K CB -0.592 31.685 32.500 -0.372 0.000 0.713 82 K HN 0.354 nan 8.250 nan 0.000 0.439 83 G N 0.317 109.104 108.800 -0.022 0.000 2.404 83 G HA2 -0.222 3.740 3.960 0.004 0.000 0.215 83 G HA3 -0.222 3.740 3.960 0.004 0.000 0.215 83 G C 1.455 176.313 174.900 -0.069 0.000 1.174 83 G CA 1.285 46.387 45.100 0.004 0.000 0.780 83 G HN 0.226 nan 8.290 nan 0.000 0.537 84 T N 1.149 115.593 114.554 -0.184 0.000 2.665 84 T HA -0.140 4.213 4.350 0.004 0.000 0.268 84 T C 1.760 176.159 174.700 -0.502 0.000 1.035 84 T CA 1.300 63.121 62.100 -0.464 0.000 1.151 84 T CB -0.308 68.122 68.868 -0.731 0.000 0.862 84 T HN 0.244 nan 8.240 nan 0.000 0.438 85 F N 0.615 120.525 119.950 -0.067 0.000 2.695 85 F HA 0.562 5.091 4.527 0.003 0.000 0.303 85 F C 2.167 177.974 175.800 0.011 0.000 1.091 85 F CA -0.706 57.256 58.000 -0.063 0.000 1.300 85 F CB -0.686 38.235 39.000 -0.131 0.000 1.071 85 F HN 0.082 nan 8.300 nan 0.000 0.578 86 A N 0.457 123.392 122.820 0.192 0.000 1.927 86 A HA -0.243 4.079 4.320 0.004 0.000 0.220 86 A C 2.468 180.103 177.584 0.085 0.000 1.185 86 A CA 1.770 53.927 52.037 0.200 0.000 0.639 86 A CB -0.361 18.736 19.000 0.162 0.000 0.820 86 A HN 0.104 nan 8.150 nan 0.000 0.451 87 K N -1.131 119.303 120.400 0.056 0.000 2.062 87 K HA -0.021 4.301 4.320 0.004 0.000 0.205 87 K C 1.924 178.553 176.600 0.048 0.000 1.051 87 K CA 1.078 57.382 56.287 0.029 0.000 0.941 87 K CB -0.746 31.761 32.500 0.011 0.000 0.719 87 K HN 0.440 nan 8.250 nan 0.000 0.440 88 L N 1.426 122.711 121.223 0.103 0.000 2.083 88 L HA -0.094 4.249 4.340 0.004 0.000 0.209 88 L C 2.423 179.389 176.870 0.161 0.000 1.083 88 L CA 1.634 56.560 54.840 0.145 0.000 0.752 88 L CB -0.935 41.261 42.059 0.228 0.000 0.899 88 L HN 0.092 nan 8.230 nan 0.000 0.433 89 S N -0.801 114.962 115.700 0.106 0.000 2.370 89 S HA -0.244 4.229 4.470 0.004 0.000 0.226 89 S C 1.911 176.519 174.600 0.012 0.000 1.033 89 S CA 1.688 59.919 58.200 0.051 0.000 1.011 89 S CB -0.258 62.993 63.200 0.084 0.000 0.852 89 S HN 0.621 nan 8.310 nan 0.000 0.457 90 E N 0.121 120.304 120.200 -0.029 0.000 2.110 90 E HA -0.134 4.218 4.350 0.004 0.000 0.193 90 E C 2.025 178.575 176.600 -0.083 0.000 0.988 90 E CA 1.241 57.590 56.400 -0.085 0.000 0.804 90 E CB -0.241 29.413 29.700 -0.077 0.000 0.745 90 E HN 0.459 nan 8.360 nan 0.000 0.458 91 L N 0.334 121.526 121.223 -0.052 0.000 1.994 91 L HA -0.193 4.149 4.340 0.004 0.000 0.208 91 L C 1.889 178.673 176.870 -0.142 0.000 1.071 91 L CA 2.034 56.805 54.840 -0.115 0.000 0.745 91 L CB -0.363 41.610 42.059 -0.144 0.000 0.892 91 L HN 0.099 nan 8.230 nan 0.000 0.431 92 H N -2.034 117.025 119.070 -0.019 0.000 2.457 92 H HA -0.037 4.521 4.556 0.004 0.000 0.294 92 H C 1.625 176.972 175.328 0.032 0.000 1.064 92 H CA 1.640 57.725 56.048 0.062 0.000 1.330 92 H CB -0.100 29.810 29.762 0.246 0.000 1.395 92 H HN 0.390 nan 8.280 nan 0.000 0.541 93 C N -0.199 119.114 119.300 0.022 0.000 3.255 93 C HA 0.231 4.693 4.460 0.004 0.000 0.282 93 C C 0.654 175.434 174.990 -0.349 0.000 1.441 93 C CA -0.403 58.499 59.018 -0.192 0.000 1.785 93 C CB 0.277 27.729 27.740 -0.480 0.000 2.583 93 C HN 0.524 nan 8.230 nan 0.000 0.615 94 D N -0.298 119.922 120.400 -0.300 0.000 2.335 94 D HA 0.052 4.695 4.640 0.004 0.000 0.284 94 D C 1.646 177.681 176.300 -0.443 0.000 1.096 94 D CA 0.385 54.208 54.000 -0.297 0.000 0.844 94 D CB 0.270 40.958 40.800 -0.188 0.000 1.454 94 D HN 0.353 nan 8.370 nan 0.000 0.526 95 K N -0.119 120.037 120.400 -0.407 0.000 2.443 95 K HA 0.291 4.613 4.320 0.004 0.000 0.200 95 K C 1.441 177.873 176.600 -0.281 0.000 1.278 95 K CA 0.070 56.166 56.287 -0.318 0.000 0.925 95 K CB 0.878 33.276 32.500 -0.170 0.000 1.225 95 K HN -0.104 nan 8.250 nan 0.000 0.514 96 L N 0.570 121.668 121.223 -0.209 0.000 2.513 96 L HA 0.128 4.471 4.340 0.004 0.000 0.222 96 L C -0.353 176.617 176.870 0.167 0.000 1.096 96 L CA 0.051 54.875 54.840 -0.026 0.000 0.857 96 L CB 0.193 42.221 42.059 -0.051 0.000 1.026 96 L HN 0.315 nan 8.230 nan 0.000 0.469 97 H N -0.434 118.730 119.070 0.157 0.000 2.672 97 H HA -0.105 4.452 4.556 0.002 0.000 0.325 97 H C -0.525 174.984 175.328 0.302 0.000 1.158 97 H CA 0.196 56.366 56.048 0.203 0.000 1.134 97 H CB -1.943 27.913 29.762 0.156 0.000 1.553 97 H HN -0.004 nan 8.280 nan 0.000 0.419 98 V N 0.639 120.724 119.914 0.285 0.000 2.532 98 V HA 0.137 4.260 4.120 0.004 0.000 0.295 98 V C 0.919 176.989 176.094 -0.041 0.000 1.041 98 V CA -0.655 61.667 62.300 0.037 0.000 0.926 98 V CB 2.203 33.869 31.823 -0.261 0.000 0.992 98 V HN 0.324 nan 8.190 nan 0.000 0.457 99 D N 5.321 125.653 120.400 -0.113 0.000 2.351 99 D HA 0.268 4.910 4.640 0.004 0.000 0.251 99 D C -1.408 174.564 176.300 -0.546 0.000 1.137 99 D CA -1.538 52.332 54.000 -0.216 0.000 0.879 99 D CB 1.660 42.396 40.800 -0.106 0.000 1.181 99 D HN 0.253 nan 8.370 nan 0.000 0.448 100 P HA -0.184 nan 4.420 nan 0.000 0.222 100 P C 0.874 177.961 177.300 -0.355 0.000 1.142 100 P CA 0.746 63.498 63.100 -0.581 0.000 0.788 100 P CB 0.352 31.944 31.700 -0.180 0.000 0.767 101 E N 0.730 120.769 120.200 -0.269 0.000 2.110 101 E HA -0.159 4.193 4.350 0.004 0.000 0.193 101 E C 1.813 178.337 176.600 -0.126 0.000 0.988 101 E CA 1.351 57.669 56.400 -0.136 0.000 0.804 101 E CB -0.755 28.891 29.700 -0.090 0.000 0.745 101 E HN 0.203 nan 8.360 nan 0.000 0.458 102 N N -0.304 118.276 118.700 -0.201 0.000 2.270 102 N HA -0.118 4.625 4.740 0.004 0.000 0.181 102 N C 1.521 177.010 175.510 -0.036 0.000 1.016 102 N CA 0.870 53.841 53.050 -0.131 0.000 0.870 102 N CB -0.328 38.084 38.487 -0.124 0.000 0.979 102 N HN 0.195 nan 8.380 nan 0.000 0.431 103 F N 1.954 121.856 119.950 -0.079 0.000 2.147 103 F HA -0.123 4.406 4.527 0.003 0.000 0.301 103 F C 2.516 178.285 175.800 -0.051 0.000 1.084 103 F CA 0.784 58.727 58.000 -0.096 0.000 1.268 103 F CB -0.717 38.207 39.000 -0.126 0.000 1.009 103 F HN 0.041 nan 8.300 nan 0.000 0.486 104 R N 0.751 121.329 120.500 0.129 0.000 2.062 104 R HA -0.073 4.270 4.340 0.004 0.000 0.229 104 R C 2.335 178.656 176.300 0.036 0.000 1.128 104 R CA 0.921 57.067 56.100 0.077 0.000 0.960 104 R CB -0.767 29.560 30.300 0.045 0.000 0.855 104 R HN 0.300 nan 8.270 nan 0.000 0.432 105 L N 1.065 122.259 121.223 -0.048 0.000 2.129 105 L HA -0.241 4.102 4.340 0.004 0.000 0.212 105 L C 2.503 179.351 176.870 -0.037 0.000 1.087 105 L CA 0.931 55.681 54.840 -0.149 0.000 0.757 105 L CB -0.436 41.334 42.059 -0.482 0.000 0.896 105 L HN 0.205 nan 8.230 nan 0.000 0.434 106 L N -0.256 120.984 121.223 0.027 0.000 2.179 106 L HA 0.050 4.393 4.340 0.004 0.000 0.208 106 L C 2.298 179.230 176.870 0.102 0.000 1.096 106 L CA 1.650 56.536 54.840 0.078 0.000 0.779 106 L CB -0.673 41.462 42.059 0.127 0.000 0.922 106 L HN 0.069 nan 8.230 nan 0.000 0.443 107 G N -0.730 108.158 108.800 0.148 0.000 2.408 107 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 107 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 107 G C 1.375 176.334 174.900 0.098 0.000 1.150 107 G CA 0.659 45.861 45.100 0.170 0.000 0.776 107 G HN 0.404 nan 8.290 nan 0.000 0.542 108 N N 0.007 118.761 118.700 0.090 0.000 2.354 108 N HA -0.020 4.723 4.740 0.004 0.000 0.179 108 N C 2.238 177.787 175.510 0.064 0.000 1.021 108 N CA 0.387 53.489 53.050 0.087 0.000 0.887 108 N CB -0.063 38.478 38.487 0.089 0.000 0.974 108 N HN 0.156 nan 8.380 nan 0.000 0.437 109 V N 1.112 121.062 119.914 0.060 0.000 2.358 109 V HA -0.137 3.985 4.120 0.004 0.000 0.246 109 V C 2.266 178.339 176.094 -0.035 0.000 1.047 109 V CA 0.842 63.163 62.300 0.035 0.000 1.035 109 V CB -0.403 31.462 31.823 0.070 0.000 0.658 109 V HN 0.202 nan 8.190 nan 0.000 0.452 110 L N -0.080 121.108 121.223 -0.057 0.000 2.012 110 L HA -0.144 4.198 4.340 0.004 0.000 0.210 110 L C 2.383 179.177 176.870 -0.126 0.000 1.073 110 L CA 1.943 56.705 54.840 -0.129 0.000 0.748 110 L CB -0.769 41.153 42.059 -0.229 0.000 0.891 110 L HN 0.116 nan 8.230 nan 0.000 0.431 111 V N -0.132 119.753 119.914 -0.049 0.000 2.295 111 V HA -0.325 3.798 4.120 0.004 0.000 0.246 111 V C 2.547 178.525 176.094 -0.194 0.000 1.049 111 V CA 2.127 64.395 62.300 -0.053 0.000 1.024 111 V CB -0.331 31.591 31.823 0.165 0.000 0.648 111 V HN 0.458 nan 8.190 nan 0.000 0.447 112 I N -0.421 120.098 120.570 -0.086 0.000 2.087 112 I HA -0.295 3.878 4.170 0.004 0.000 0.240 112 I C 2.387 178.415 176.117 -0.148 0.000 1.054 112 I CA 1.798 63.041 61.300 -0.094 0.000 1.311 112 I CB -0.782 37.188 38.000 -0.051 0.000 1.024 112 I HN 0.150 nan 8.210 nan 0.000 0.402 113 V N 1.071 120.896 119.914 -0.147 0.000 2.439 113 V HA -0.293 3.829 4.120 0.004 0.000 0.253 113 V C 2.352 178.323 176.094 -0.205 0.000 1.074 113 V CA 1.816 64.032 62.300 -0.139 0.000 1.076 113 V CB -0.572 31.133 31.823 -0.196 0.000 0.664 113 V HN 0.394 nan 8.190 nan 0.000 0.461 114 L N -0.937 120.076 121.223 -0.350 0.000 2.131 114 L HA -0.085 4.258 4.340 0.004 0.000 0.206 114 L C 2.668 179.255 176.870 -0.471 0.000 1.087 114 L CA 1.417 56.009 54.840 -0.414 0.000 0.767 114 L CB -0.518 41.148 42.059 -0.655 0.000 0.917 114 L HN 0.340 nan 8.230 nan 0.000 0.441 115 S N -0.582 114.694 115.700 -0.706 0.000 2.348 115 S HA -0.293 4.179 4.470 0.004 0.000 0.221 115 S C 2.087 176.671 174.600 -0.026 0.000 1.033 115 S CA 1.537 59.534 58.200 -0.338 0.000 1.010 115 S CB -0.304 62.803 63.200 -0.156 0.000 0.891 115 S HN 0.537 nan 8.310 nan 0.000 0.442 116 H N 0.121 119.130 119.070 -0.102 0.000 2.496 116 H HA -0.101 4.458 4.556 0.004 0.000 0.296 116 H C 1.876 177.192 175.328 -0.021 0.000 1.107 116 H CA 2.365 58.395 56.048 -0.031 0.000 1.263 116 H CB -0.291 29.471 29.762 0.001 0.000 1.369 116 H HN 0.597 nan 8.280 nan 0.000 0.541 117 H N -2.564 116.352 119.070 -0.255 0.000 2.393 117 H HA 0.019 4.578 4.556 0.004 0.000 0.307 117 H C 1.353 176.418 175.328 -0.437 0.000 1.038 117 H CA 0.818 56.591 56.048 -0.457 0.000 1.351 117 H CB 0.157 29.555 29.762 -0.607 0.000 1.464 117 H HN 0.313 nan 8.280 nan 0.000 0.575 118 F N 0.759 120.702 119.950 -0.012 0.000 2.569 118 F HA 0.141 4.670 4.527 0.004 0.000 0.295 118 F C 1.821 177.639 175.800 0.029 0.000 1.115 118 F CA 0.797 58.803 58.000 0.010 0.000 1.450 118 F CB -0.009 39.025 39.000 0.057 0.000 1.107 118 F HN 0.303 nan 8.300 nan 0.000 0.563 119 G N 1.273 110.188 108.800 0.192 0.000 2.552 119 G HA2 -0.440 3.523 3.960 0.004 0.000 0.265 119 G HA3 -0.440 3.523 3.960 0.004 0.000 0.265 119 G C 1.196 176.200 174.900 0.174 0.000 1.234 119 G CA 0.362 45.543 45.100 0.136 0.000 0.944 119 G HN 0.443 nan 8.290 nan 0.000 0.568 120 K N 0.685 121.155 120.400 0.117 0.000 2.259 120 K HA -0.251 4.071 4.320 0.004 0.000 0.206 120 K C 2.074 178.745 176.600 0.118 0.000 1.044 120 K CA 2.653 59.001 56.287 0.102 0.000 0.931 120 K CB -0.254 32.287 32.500 0.067 0.000 0.726 120 K HN 0.701 nan 8.250 nan 0.000 0.467 121 E N 0.138 120.429 120.200 0.151 0.000 2.150 121 E HA -0.158 4.194 4.350 0.004 0.000 0.193 121 E C 0.031 176.713 176.600 0.137 0.000 0.985 121 E CA 0.267 56.742 56.400 0.126 0.000 0.814 121 E CB -0.072 29.711 29.700 0.138 0.000 0.752 121 E HN 0.390 nan 8.360 nan 0.000 0.466 122 F N 3.306 123.284 119.950 0.047 0.000 2.685 122 F HA 0.044 4.574 4.527 0.004 0.000 0.349 122 F C 0.187 176.004 175.800 0.029 0.000 1.294 122 F CA 0.079 58.089 58.000 0.018 0.000 1.201 122 F CB -0.477 38.559 39.000 0.059 0.000 1.615 122 F HN -0.130 nan 8.300 nan 0.000 0.674 123 T N 2.239 116.718 114.554 -0.125 0.000 2.860 123 T HA 0.208 4.561 4.350 0.004 0.000 0.299 123 T C -1.599 172.990 174.700 -0.186 0.000 1.045 123 T CA -1.563 60.480 62.100 -0.096 0.000 1.071 123 T CB 1.286 70.115 68.868 -0.065 0.000 0.985 123 T HN 0.181 nan 8.240 nan 0.000 0.537 124 P HA -0.098 nan 4.420 nan 0.000 0.218 124 P C 1.493 178.728 177.300 -0.109 0.000 1.148 124 P CA 1.069 64.122 63.100 -0.078 0.000 0.822 124 P CB -0.003 31.685 31.700 -0.021 0.000 0.784 125 Q N -0.970 118.772 119.800 -0.097 0.000 2.124 125 Q HA -0.086 4.256 4.340 0.004 0.000 0.202 125 Q C 2.104 178.031 176.000 -0.121 0.000 0.977 125 Q CA 1.205 56.958 55.803 -0.084 0.000 0.850 125 Q CB -1.271 27.431 28.738 -0.059 0.000 0.901 125 Q HN 0.120 nan 8.270 nan 0.000 0.429 126 V N 0.346 120.136 119.914 -0.206 0.000 2.379 126 V HA -0.239 3.883 4.120 0.004 0.000 0.245 126 V C 2.299 178.181 176.094 -0.354 0.000 1.044 126 V CA 1.838 63.987 62.300 -0.252 0.000 1.036 126 V CB -0.549 31.076 31.823 -0.330 0.000 0.664 126 V HN 0.428 nan 8.190 nan 0.000 0.453 127 Q N 0.273 119.684 119.800 -0.648 0.000 2.020 127 Q HA -0.241 4.101 4.340 0.004 0.000 0.202 127 Q C 2.330 178.298 176.000 -0.053 0.000 0.982 127 Q CA 2.111 57.635 55.803 -0.464 0.000 0.838 127 Q CB -0.365 28.192 28.738 -0.302 0.000 0.899 127 Q HN 0.576 nan 8.270 nan 0.000 0.423 128 A N 1.138 123.921 122.820 -0.061 0.000 1.944 128 A HA -0.344 3.978 4.320 0.004 0.000 0.222 128 A C 2.315 179.907 177.584 0.013 0.000 1.237 128 A CA 2.686 54.719 52.037 -0.008 0.000 0.668 128 A CB -1.397 17.588 19.000 -0.024 0.000 0.830 128 A HN 0.650 nan 8.150 nan 0.000 0.471 129 A N -2.067 120.751 122.820 -0.003 0.000 1.858 129 A HA -0.077 4.246 4.320 0.004 0.000 0.216 129 A C 2.145 179.726 177.584 -0.004 0.000 1.190 129 A CA 1.681 53.705 52.037 -0.021 0.000 0.617 129 A CB -0.840 18.132 19.000 -0.048 0.000 0.827 129 A HN 0.629 nan 8.150 nan 0.000 0.443 130 Y N 0.227 120.535 120.300 0.012 0.000 2.200 130 Y HA -0.213 4.340 4.550 0.004 0.000 0.290 130 Y C 2.850 178.807 175.900 0.095 0.000 1.137 130 Y CA 1.701 59.855 58.100 0.089 0.000 1.163 130 Y CB -0.088 38.501 38.460 0.215 0.000 0.988 130 Y HN 0.316 nan 8.280 nan 0.000 0.518 131 Q N 0.522 120.464 119.800 0.236 0.000 2.268 131 Q HA -0.236 4.107 4.340 0.004 0.000 0.210 131 Q C 1.864 177.923 176.000 0.098 0.000 0.988 131 Q CA 1.509 57.405 55.803 0.156 0.000 0.883 131 Q CB -0.302 28.509 28.738 0.123 0.000 0.911 131 Q HN 0.536 nan 8.270 nan 0.000 0.430 132 K N -0.242 120.194 120.400 0.060 0.000 2.098 132 K HA -0.009 4.314 4.320 0.004 0.000 0.203 132 K C 2.229 178.833 176.600 0.007 0.000 1.051 132 K CA 0.574 56.878 56.287 0.028 0.000 0.957 132 K CB 0.100 32.606 32.500 0.011 0.000 0.738 132 K HN -0.052 nan 8.250 nan 0.000 0.447 133 V N 1.629 121.520 119.914 -0.038 0.000 2.255 133 V HA -0.265 3.857 4.120 0.004 0.000 0.247 133 V C 2.396 178.516 176.094 0.042 0.000 1.051 133 V CA 2.185 64.450 62.300 -0.058 0.000 1.018 133 V CB -0.464 31.232 31.823 -0.211 0.000 0.641 133 V HN 0.273 nan 8.190 nan 0.000 0.445 134 V N -0.907 119.084 119.914 0.128 0.000 2.427 134 V HA -0.129 3.994 4.120 0.004 0.000 0.248 134 V C 2.473 178.634 176.094 0.112 0.000 1.051 134 V CA 1.823 64.243 62.300 0.201 0.000 1.048 134 V CB -1.412 30.559 31.823 0.247 0.000 0.666 134 V HN 0.402 nan 8.190 nan 0.000 0.456 135 A N 1.631 124.501 122.820 0.084 0.000 1.873 135 A HA -0.071 4.251 4.320 0.004 0.000 0.218 135 A C 2.463 180.063 177.584 0.027 0.000 1.193 135 A CA 2.649 54.721 52.037 0.058 0.000 0.629 135 A CB -1.726 17.306 19.000 0.052 0.000 0.826 135 A HN 0.772 nan 8.150 nan 0.000 0.447 136 G N -0.622 108.186 108.800 0.013 0.000 2.480 136 G HA2 -0.190 3.773 3.960 0.004 0.000 0.216 136 G HA3 -0.190 3.773 3.960 0.004 0.000 0.216 136 G C 1.536 176.400 174.900 -0.060 0.000 1.200 136 G CA 1.444 46.536 45.100 -0.012 0.000 0.782 136 G HN 0.382 nan 8.290 nan 0.000 0.554 137 V N 1.660 121.509 119.914 -0.109 0.000 2.370 137 V HA -0.240 3.882 4.120 0.004 0.000 0.252 137 V C 3.299 179.173 176.094 -0.367 0.000 1.068 137 V CA 2.314 64.414 62.300 -0.333 0.000 1.061 137 V CB -0.958 30.530 31.823 -0.559 0.000 0.656 137 V HN 0.544 nan 8.190 nan 0.000 0.455 138 A N 0.340 123.056 122.820 -0.173 0.000 1.841 138 A HA -0.207 4.115 4.320 0.004 0.000 0.214 138 A C 2.045 179.617 177.584 -0.021 0.000 1.195 138 A CA 1.869 53.858 52.037 -0.080 0.000 0.611 138 A CB -0.770 18.261 19.000 0.051 0.000 0.835 138 A HN 0.576 nan 8.150 nan 0.000 0.443 139 N N 0.817 119.525 118.700 0.012 0.000 2.091 139 N HA -0.200 4.542 4.740 0.004 0.000 0.193 139 N C 1.762 177.291 175.510 0.033 0.000 1.021 139 N CA 1.838 54.920 53.050 0.053 0.000 0.862 139 N CB -0.663 37.848 38.487 0.041 0.000 1.018 139 N HN 0.514 nan 8.380 nan 0.000 0.429 140 A N 0.304 123.091 122.820 -0.055 0.000 1.898 140 A HA -0.021 4.301 4.320 0.004 0.000 0.216 140 A C 2.022 179.581 177.584 -0.041 0.000 1.181 140 A CA 0.819 52.808 52.037 -0.079 0.000 0.620 140 A CB -0.504 18.488 19.000 -0.013 0.000 0.819 140 A HN 0.215 nan 8.150 nan 0.000 0.442 141 L N -1.180 119.913 121.223 -0.217 0.000 2.599 141 L HA 0.296 4.638 4.340 0.004 0.000 0.230 141 L C 1.967 178.762 176.870 -0.125 0.000 1.141 141 L CA 1.123 55.736 54.840 -0.379 0.000 0.877 141 L CB -0.220 41.240 42.059 -0.998 0.000 1.009 141 L HN 0.322 nan 8.230 nan 0.000 0.447 142 A N -2.248 120.651 122.820 0.133 0.000 2.431 142 A HA 0.058 4.380 4.320 0.004 0.000 0.239 142 A C 1.580 179.296 177.584 0.220 0.000 1.230 142 A CA 0.170 52.402 52.037 0.325 0.000 0.928 142 A CB -0.666 18.539 19.000 0.341 0.000 1.006 142 A HN 0.604 nan 8.150 nan 0.000 0.520 143 H N -0.892 118.195 119.070 0.028 0.000 2.547 143 H HA 0.232 4.792 4.556 0.006 0.000 0.274 143 H C 0.693 175.963 175.328 -0.096 0.000 1.024 143 H CA 0.733 56.764 56.048 -0.029 0.000 1.155 143 H CB 0.017 29.918 29.762 0.231 0.000 1.344 143 H HN 0.127 nan 8.280 nan 0.000 0.598 144 K N 0.485 120.714 120.400 -0.286 0.000 2.418 144 K HA 0.044 4.366 4.320 0.004 0.000 0.195 144 K C 0.462 176.861 176.600 -0.336 0.000 1.035 144 K CA 0.194 56.270 56.287 -0.352 0.000 1.003 144 K CB -0.303 32.006 32.500 -0.319 0.000 0.793 144 K HN 0.357 nan 8.250 nan 0.000 0.494 145 Y N -0.252 119.897 120.300 -0.251 0.000 2.477 145 Y HA 0.068 4.619 4.550 0.003 0.000 0.303 145 Y C 0.246 176.065 175.900 -0.134 0.000 1.202 145 Y CA 0.015 58.009 58.100 -0.177 0.000 1.282 145 Y CB -0.418 37.957 38.460 -0.142 0.000 1.071 145 Y HN 0.108 nan 8.280 nan 0.000 0.510 146 H N 0.000 119.139 119.070 0.115 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.095 56.048 0.078 0.000 1.023 146 H CB 0.000 29.814 29.762 0.087 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496