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 1xn1_1_A DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.725 174.700 0.042 0.000 1.109 11 T CA 0.000 62.140 62.100 0.067 0.000 1.349 11 T CB 0.000 68.918 68.868 0.083 0.000 0.612 12 S N 0.622 116.348 115.700 0.043 0.000 2.472 12 S HA 0.955 5.425 4.470 0.000 0.000 0.303 12 S C -0.582 174.074 174.600 0.093 0.000 1.099 12 S CA -0.406 57.765 58.200 -0.048 0.000 1.077 12 S CB 0.759 63.930 63.200 -0.049 0.000 1.031 12 S HN 1.849 nan 8.310 nan 0.000 0.487 13 F N -1.203 118.767 119.950 0.034 0.000 2.779 13 F HA 0.740 5.267 4.527 0.000 0.000 0.316 13 F C -1.308 174.541 175.800 0.082 0.000 1.164 13 F CA -1.304 56.724 58.000 0.047 0.000 0.924 13 F CB 0.970 40.001 39.000 0.052 0.000 1.348 13 F HN 0.527 nan 8.300 nan 0.000 0.467 14 K N 1.456 122.111 120.400 0.424 0.000 2.207 14 K HA 0.733 5.053 4.320 0.000 0.000 0.255 14 K C -1.394 175.564 176.600 0.597 0.000 0.941 14 K CA -0.714 55.803 56.287 0.384 0.000 0.825 14 K CB 2.555 35.233 32.500 0.297 0.000 1.119 14 K HN 0.614 nan 8.250 nan 0.000 0.430 15 I N 2.016 122.902 120.570 0.527 0.000 2.406 15 I HA 0.284 4.454 4.170 0.000 0.000 0.290 15 I C -0.466 175.873 176.117 0.369 0.000 0.999 15 I CA -0.806 60.797 61.300 0.505 0.000 1.124 15 I CB 1.925 40.260 38.000 0.559 0.000 1.289 15 I HN 0.634 nan 8.210 nan 0.000 0.441 16 A N 6.760 129.646 122.820 0.110 0.000 2.269 16 A HA 0.471 4.791 4.320 0.000 0.000 0.302 16 A C -0.996 176.652 177.584 0.106 0.000 1.266 16 A CA -0.163 51.795 52.037 -0.131 0.000 0.894 16 A CB 0.094 18.517 19.000 -0.961 0.000 1.147 16 A HN 0.575 nan 8.150 nan 0.000 0.537 17 F N 4.189 124.179 119.950 0.067 0.000 2.332 17 F HA 0.544 5.071 4.527 0.000 0.000 0.368 17 F C -0.324 175.518 175.800 0.070 0.000 1.110 17 F CA -0.791 57.184 58.000 -0.041 0.000 1.087 17 F CB 0.714 39.645 39.000 -0.115 0.000 1.235 17 F HN 0.449 nan 8.300 nan 0.000 0.470 18 I N 6.702 127.150 120.570 -0.203 0.000 2.297 18 I HA 0.243 4.413 4.170 0.000 0.000 0.291 18 I C -0.742 175.238 176.117 -0.229 0.000 1.033 18 I CA -0.499 60.761 61.300 -0.066 0.000 1.253 18 I CB 1.082 39.060 38.000 -0.036 0.000 1.396 18 I HN 0.550 nan 8.210 nan 0.000 0.476 19 Q N 5.690 125.449 119.800 -0.068 0.000 2.353 19 Q HA 0.814 5.154 4.340 0.000 0.000 0.268 19 Q C -0.979 175.023 176.000 0.003 0.000 1.045 19 Q CA -1.020 54.751 55.803 -0.053 0.000 0.811 19 Q CB 2.396 31.177 28.738 0.073 0.000 1.305 19 Q HN 0.644 nan 8.270 nan 0.000 0.447 20 A N 1.522 124.358 122.820 0.027 0.000 2.371 20 A HA 0.533 4.853 4.320 0.000 0.000 0.257 20 A C 1.185 178.773 177.584 0.006 0.000 1.089 20 A CA 0.181 52.237 52.037 0.031 0.000 0.794 20 A CB 0.537 19.614 19.000 0.130 0.000 1.029 20 A HN 1.020 nan 8.150 nan 0.000 0.488 21 R N 1.191 121.611 120.500 -0.134 0.000 2.189 21 R HA -0.020 4.320 4.340 0.000 0.000 0.218 21 R C 0.523 176.708 176.300 -0.190 0.000 1.074 21 R CA 0.948 56.923 56.100 -0.208 0.000 0.991 21 R CB -1.020 29.064 30.300 -0.361 0.000 0.883 21 R HN 0.831 nan 8.270 nan 0.000 0.457 22 W N 0.149 121.458 121.300 0.015 0.000 2.170 22 W HA 0.323 4.983 4.660 0.000 0.000 0.342 22 W C 0.453 176.993 176.519 0.035 0.000 1.294 22 W CA 0.545 57.860 57.345 -0.049 0.000 1.246 22 W CB 0.198 29.648 29.460 -0.017 0.000 1.156 22 W HN 0.652 nan 8.180 nan 0.000 0.572 23 H N 0.630 119.941 119.070 0.402 0.000 2.604 23 H HA -0.235 4.321 4.556 0.000 0.000 0.321 23 H C 1.080 176.504 175.328 0.159 0.000 1.132 23 H CA 0.276 56.494 56.048 0.282 0.000 1.129 23 H CB -1.305 28.659 29.762 0.336 0.000 1.526 23 H HN 0.567 nan 8.280 nan 0.000 0.415 24 A N 0.617 123.545 122.820 0.180 0.000 1.865 24 A HA -0.278 4.042 4.320 0.000 0.000 0.217 24 A C 2.232 179.884 177.584 0.113 0.000 1.191 24 A CA 2.052 54.157 52.037 0.114 0.000 0.623 24 A CB -0.461 18.579 19.000 0.067 0.000 0.826 24 A HN 0.691 nan 8.150 nan 0.000 0.444 25 D N -0.578 119.922 120.400 0.167 0.000 2.203 25 D HA -0.182 4.458 4.640 0.000 0.000 0.199 25 D C 1.591 177.981 176.300 0.150 0.000 0.997 25 D CA 1.841 55.970 54.000 0.214 0.000 0.863 25 D CB -0.142 40.864 40.800 0.344 0.000 0.928 25 D HN 0.568 nan 8.370 nan 0.000 0.458 26 I N -0.845 119.717 120.570 -0.012 0.000 2.368 26 I HA -0.128 4.042 4.170 0.000 0.000 0.238 26 I C 2.330 178.194 176.117 -0.422 0.000 1.076 26 I CA 0.201 61.292 61.300 -0.348 0.000 1.397 26 I CB -0.337 37.259 38.000 -0.673 0.000 1.141 26 I HN -0.074 nan 8.210 nan 0.000 0.430 27 V N 1.292 120.988 119.914 -0.364 0.000 2.453 27 V HA -0.315 3.805 4.120 0.000 0.000 0.252 27 V C 2.003 178.183 176.094 0.143 0.000 1.068 27 V CA 1.890 64.161 62.300 -0.048 0.000 1.070 27 V CB -0.817 31.067 31.823 0.103 0.000 0.664 27 V HN 0.413 nan 8.190 nan 0.000 0.461 28 D N -0.360 120.081 120.400 0.068 0.000 2.123 28 D HA -0.143 4.497 4.640 0.000 0.000 0.196 28 D C 2.286 178.617 176.300 0.052 0.000 0.992 28 D CA 0.993 55.041 54.000 0.080 0.000 0.833 28 D CB -0.173 40.663 40.800 0.059 0.000 0.954 28 D HN 0.395 nan 8.370 nan 0.000 0.455 29 E N 0.753 120.940 120.200 -0.022 0.000 2.070 29 E HA -0.194 4.156 4.350 0.000 0.000 0.197 29 E C 2.089 178.711 176.600 0.036 0.000 1.004 29 E CA 1.127 57.480 56.400 -0.079 0.000 0.805 29 E CB -0.494 29.044 29.700 -0.271 0.000 0.744 29 E HN 0.252 nan 8.360 nan 0.000 0.451 30 A N 1.455 124.392 122.820 0.194 0.000 1.865 30 A HA -0.254 4.066 4.320 0.000 0.000 0.217 30 A C 2.271 179.963 177.584 0.179 0.000 1.191 30 A CA 2.096 54.258 52.037 0.209 0.000 0.623 30 A CB -0.617 18.588 19.000 0.343 0.000 0.826 30 A HN 0.219 nan 8.150 nan 0.000 0.444 31 R N -0.040 120.575 120.500 0.191 0.000 2.097 31 R HA -0.204 4.136 4.340 0.000 0.000 0.236 31 R C 2.211 178.420 176.300 -0.151 0.000 1.135 31 R CA 2.131 58.136 56.100 -0.159 0.000 0.934 31 R CB -0.358 29.912 30.300 -0.050 0.000 0.846 31 R HN 0.524 nan 8.270 nan 0.000 0.431 32 K N 0.052 120.417 120.400 -0.059 0.000 2.059 32 K HA -0.161 4.159 4.320 0.000 0.000 0.212 32 K C 2.254 178.829 176.600 -0.042 0.000 1.050 32 K CA 2.168 58.424 56.287 -0.052 0.000 0.927 32 K CB -0.234 32.247 32.500 -0.031 0.000 0.714 32 K HN 0.202 nan 8.250 nan 0.000 0.447 33 S N 1.011 116.698 115.700 -0.021 0.000 2.359 33 S HA -0.170 4.300 4.470 0.000 0.000 0.224 33 S C 1.668 176.257 174.600 -0.019 0.000 1.035 33 S CA 1.288 59.470 58.200 -0.030 0.000 1.018 33 S CB -0.463 62.716 63.200 -0.034 0.000 0.876 33 S HN 0.266 nan 8.310 nan 0.000 0.448 34 F N 2.626 122.487 119.950 -0.148 0.000 2.025 34 F HA -0.238 4.289 4.527 0.000 0.000 0.297 34 F C 2.315 178.016 175.800 -0.164 0.000 1.132 34 F CA 1.598 59.505 58.000 -0.155 0.000 1.191 34 F CB -0.869 37.985 39.000 -0.242 0.000 0.963 34 F HN -0.042 nan 8.300 nan 0.000 0.481 35 V N 0.659 120.565 119.914 -0.013 0.000 2.250 35 V HA -0.408 3.712 4.120 0.000 0.000 0.250 35 V C 2.696 178.717 176.094 -0.122 0.000 1.060 35 V CA 2.182 64.429 62.300 -0.089 0.000 1.030 35 V CB -1.762 30.010 31.823 -0.083 0.000 0.643 35 V HN 0.570 nan 8.190 nan 0.000 0.445 36 A N -0.759 122.005 122.820 -0.094 0.000 1.873 36 A HA -0.273 4.047 4.320 0.000 0.000 0.218 36 A C 2.228 179.753 177.584 -0.097 0.000 1.193 36 A CA 2.042 54.030 52.037 -0.081 0.000 0.629 36 A CB -0.623 18.341 19.000 -0.061 0.000 0.826 36 A HN 0.526 nan 8.150 nan 0.000 0.447 37 E N -0.006 120.122 120.200 -0.120 0.000 2.035 37 E HA -0.211 4.139 4.350 0.000 0.000 0.204 37 E C 2.122 178.648 176.600 -0.124 0.000 1.025 37 E CA 1.491 57.824 56.400 -0.111 0.000 0.835 37 E CB -0.633 28.968 29.700 -0.165 0.000 0.764 37 E HN 0.637 nan 8.360 nan 0.000 0.457 38 L N 0.291 121.378 121.223 -0.226 0.000 2.013 38 L HA -0.263 4.077 4.340 0.000 0.000 0.212 38 L C 2.603 179.384 176.870 -0.149 0.000 1.073 38 L CA 1.314 56.024 54.840 -0.217 0.000 0.753 38 L CB -0.754 41.109 42.059 -0.327 0.000 0.890 38 L HN 0.111 nan 8.230 nan 0.000 0.432 39 A N 0.278 123.019 122.820 -0.132 0.000 1.869 39 A HA -0.314 4.006 4.320 0.000 0.000 0.218 39 A C 2.536 180.072 177.584 -0.079 0.000 1.203 39 A CA 2.524 54.503 52.037 -0.096 0.000 0.638 39 A CB -1.019 17.934 19.000 -0.078 0.000 0.831 39 A HN 0.452 nan 8.150 nan 0.000 0.450 40 A N -0.412 122.368 122.820 -0.068 0.000 1.837 40 A HA -0.221 4.099 4.320 0.000 0.000 0.216 40 A C 1.958 179.512 177.584 -0.051 0.000 1.210 40 A CA 2.132 54.140 52.037 -0.049 0.000 0.632 40 A CB -0.611 18.368 19.000 -0.035 0.000 0.843 40 A HN 0.399 nan 8.150 nan 0.000 0.448 41 K N -0.249 120.122 120.400 -0.050 0.000 2.442 41 K HA -0.122 4.198 4.320 0.000 0.000 0.200 41 K C 1.563 178.125 176.600 -0.062 0.000 1.045 41 K CA 1.766 58.023 56.287 -0.050 0.000 0.937 41 K CB -0.660 31.817 32.500 -0.038 0.000 0.757 41 K HN 0.840 nan 8.250 nan 0.000 0.474 42 T N -5.303 109.201 114.554 -0.082 0.000 2.993 42 T HA 0.196 4.546 4.350 0.000 0.000 0.260 42 T C 0.958 175.606 174.700 -0.088 0.000 0.939 42 T CA 0.439 62.480 62.100 -0.098 0.000 0.886 42 T CB 0.329 69.099 68.868 -0.164 0.000 1.209 42 T HN 0.169 nan 8.240 nan 0.000 0.518 43 G N 1.288 110.041 108.800 -0.077 0.000 2.363 43 G HA2 0.239 4.199 3.960 0.000 0.000 0.286 43 G HA3 0.239 4.199 3.960 0.000 0.000 0.286 43 G C 1.252 176.112 174.900 -0.066 0.000 0.975 43 G CA 0.548 45.611 45.100 -0.063 0.000 1.309 43 G HN 1.801 nan 8.290 nan 0.000 0.491 44 G N -0.851 107.903 108.800 -0.077 0.000 2.184 44 G HA2 -0.187 3.773 3.960 0.000 0.000 0.264 44 G HA3 -0.187 3.773 3.960 0.000 0.000 0.264 44 G C 1.707 176.553 174.900 -0.089 0.000 0.975 44 G CA 1.761 46.818 45.100 -0.072 0.000 0.642 44 G HN 2.147 nan 8.290 nan 0.000 0.536 45 S N -1.045 114.586 115.700 -0.115 0.000 2.345 45 S HA 0.202 4.672 4.470 0.000 0.000 0.219 45 S C 1.284 175.745 174.600 -0.231 0.000 1.031 45 S CA 1.475 59.590 58.200 -0.141 0.000 0.984 45 S CB -0.041 63.076 63.200 -0.139 0.000 0.874 45 S HN 0.778 nan 8.310 nan 0.000 0.451 46 V N 2.930 122.646 119.914 -0.331 0.000 2.432 46 V HA 0.350 4.470 4.120 0.000 0.000 0.271 46 V C -0.461 175.498 176.094 -0.226 0.000 1.046 46 V CA -0.328 61.676 62.300 -0.492 0.000 0.945 46 V CB 0.938 32.357 31.823 -0.673 0.000 0.992 46 V HN 0.451 nan 8.190 nan 0.000 0.471 47 E N 3.827 123.954 120.200 -0.121 0.000 2.174 47 E HA 0.458 4.808 4.350 0.000 0.000 0.282 47 E C -1.050 175.606 176.600 0.093 0.000 0.992 47 E CA -0.537 55.860 56.400 -0.005 0.000 0.803 47 E CB 2.070 31.790 29.700 0.033 0.000 1.090 47 E HN 0.448 nan 8.360 nan 0.000 0.396 48 V N 3.780 123.748 119.914 0.090 0.000 2.328 48 V HA 0.123 4.243 4.120 0.000 0.000 0.278 48 V C -0.087 176.075 176.094 0.113 0.000 1.021 48 V CA -0.606 61.797 62.300 0.172 0.000 0.838 48 V CB 0.849 32.783 31.823 0.186 0.000 0.999 48 V HN 0.660 nan 8.190 nan 0.000 0.447 49 E N 4.308 124.608 120.200 0.168 0.000 2.152 49 E HA 0.357 4.707 4.350 0.000 0.000 0.285 49 E C -0.705 175.817 176.600 -0.130 0.000 1.043 49 E CA -0.661 55.749 56.400 0.017 0.000 0.839 49 E CB 1.494 31.321 29.700 0.211 0.000 1.069 49 E HN 0.435 nan 8.360 nan 0.000 0.399 50 I N 3.261 123.666 120.570 -0.275 0.000 2.519 50 I HA 0.163 4.333 4.170 0.000 0.000 0.287 50 I C -0.469 175.306 176.117 -0.570 0.000 1.047 50 I CA 0.176 61.368 61.300 -0.180 0.000 1.381 50 I CB 0.148 38.099 38.000 -0.082 0.000 1.417 50 I HN 0.383 nan 8.210 nan 0.000 0.540 51 F N 3.923 123.939 119.950 0.110 0.000 2.617 51 F HA 0.330 4.857 4.527 0.000 0.000 0.325 51 F C -0.135 175.719 175.800 0.089 0.000 1.179 51 F CA -1.038 57.025 58.000 0.104 0.000 0.965 51 F CB 1.253 40.318 39.000 0.107 0.000 1.232 51 F HN 0.332 nan 8.300 nan 0.000 0.461 52 D N 2.230 122.740 120.400 0.183 0.000 2.313 52 D HA 0.539 5.179 4.640 0.000 0.000 0.247 52 D C -0.749 175.545 176.300 -0.010 0.000 1.094 52 D CA 0.050 54.092 54.000 0.070 0.000 0.925 52 D CB 2.550 43.361 40.800 0.018 0.000 1.188 52 D HN 0.267 nan 8.370 nan 0.000 0.430 53 V N 2.567 122.432 119.914 -0.082 0.000 2.969 53 V HA 0.159 4.279 4.120 0.000 0.000 0.304 53 V C -1.877 174.132 176.094 -0.143 0.000 1.192 53 V CA -1.617 60.575 62.300 -0.180 0.000 0.962 53 V CB 2.550 34.231 31.823 -0.236 0.000 1.045 53 V HN 0.290 nan 8.190 nan 0.000 0.428 54 P HA 0.025 nan 4.420 nan 0.000 0.208 54 P C 0.425 177.637 177.300 -0.147 0.000 1.189 54 P CA 1.676 64.664 63.100 -0.187 0.000 0.931 54 P CB 0.089 31.724 31.700 -0.107 0.000 0.783 55 G N -2.843 105.989 108.800 0.053 0.000 2.932 55 G HA2 0.473 4.433 3.960 0.000 0.000 0.283 55 G HA3 0.473 4.433 3.960 0.000 0.000 0.283 55 G C 0.672 175.685 174.900 0.188 0.000 1.336 55 G CA 0.069 45.320 45.100 0.251 0.000 1.056 55 G HN 0.184 nan 8.290 nan 0.000 0.522 56 A N -1.190 121.769 122.820 0.232 0.000 1.969 56 A HA -0.023 4.297 4.320 0.000 0.000 0.218 56 A C 1.958 179.632 177.584 0.150 0.000 1.169 56 A CA 1.552 53.685 52.037 0.161 0.000 0.635 56 A CB -0.694 18.405 19.000 0.166 0.000 0.810 56 A HN 0.673 nan 8.150 nan 0.000 0.445 57 Y N 0.776 121.110 120.300 0.057 0.000 2.333 57 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 57 Y C 1.821 177.728 175.900 0.012 0.000 1.144 57 Y CA 1.998 60.118 58.100 0.033 0.000 1.228 57 Y CB -0.027 38.456 38.460 0.038 0.000 0.985 57 Y HN 0.364 nan 8.280 nan 0.000 0.542 58 E N -0.407 119.850 120.200 0.095 0.000 2.481 58 E HA -0.010 4.340 4.350 0.000 0.000 0.195 58 E C 1.948 178.509 176.600 -0.064 0.000 1.047 58 E CA 0.456 56.848 56.400 -0.014 0.000 0.867 58 E CB -0.209 29.467 29.700 -0.040 0.000 0.858 58 E HN 0.537 nan 8.360 nan 0.000 0.513 59 I N 0.741 121.286 120.570 -0.042 0.000 2.162 59 I HA -0.134 4.036 4.170 0.000 0.000 0.238 59 I C -0.842 175.256 176.117 -0.031 0.000 1.076 59 I CA 0.686 61.967 61.300 -0.031 0.000 1.353 59 I CB -1.296 36.681 38.000 -0.038 0.000 1.063 59 I HN 0.063 nan 8.210 nan 0.000 0.408 60 P HA -0.276 nan 4.420 nan 0.000 0.210 60 P C 1.819 179.081 177.300 -0.062 0.000 1.151 60 P CA 1.567 64.615 63.100 -0.087 0.000 0.949 60 P CB -0.136 31.477 31.700 -0.146 0.000 0.786 61 L N -1.587 119.594 121.223 -0.069 0.000 2.021 61 L HA -0.249 4.091 4.340 0.000 0.000 0.215 61 L C 2.282 179.162 176.870 0.015 0.000 1.074 61 L CA 2.131 56.952 54.840 -0.032 0.000 0.760 61 L CB -1.738 40.306 42.059 -0.025 0.000 0.889 61 L HN 0.022 nan 8.230 nan 0.000 0.433 62 H N -0.340 118.670 119.070 -0.101 0.000 2.267 62 H HA -0.108 4.448 4.556 0.000 0.000 0.297 62 H C 2.172 177.405 175.328 -0.158 0.000 1.080 62 H CA 1.999 57.973 56.048 -0.123 0.000 1.278 62 H CB -0.560 29.133 29.762 -0.115 0.000 1.365 62 H HN 0.499 nan 8.280 nan 0.000 0.489 63 A N 1.061 123.848 122.820 -0.054 0.000 1.892 63 A HA -0.236 4.084 4.320 0.000 0.000 0.218 63 A C 2.355 179.872 177.584 -0.112 0.000 1.188 63 A CA 1.991 53.954 52.037 -0.123 0.000 0.631 63 A CB -0.559 18.390 19.000 -0.086 0.000 0.822 63 A HN 0.331 nan 8.150 nan 0.000 0.447 64 K N -0.690 119.663 120.400 -0.078 0.000 2.074 64 K HA -0.155 4.165 4.320 0.000 0.000 0.209 64 K C 2.036 178.591 176.600 -0.074 0.000 1.048 64 K CA 2.149 58.398 56.287 -0.063 0.000 0.926 64 K CB -0.683 31.787 32.500 -0.051 0.000 0.713 64 K HN 0.497 nan 8.250 nan 0.000 0.444 65 T N 1.850 116.340 114.554 -0.107 0.000 2.737 65 T HA -0.053 4.297 4.350 0.000 0.000 0.265 65 T C 2.006 176.625 174.700 -0.135 0.000 1.038 65 T CA 1.114 63.141 62.100 -0.121 0.000 1.144 65 T CB -0.065 68.710 68.868 -0.155 0.000 0.866 65 T HN 0.141 nan 8.240 nan 0.000 0.434 66 L N 0.783 121.871 121.223 -0.225 0.000 2.027 66 L HA -0.053 4.287 4.340 0.000 0.000 0.206 66 L C 3.064 179.970 176.870 0.059 0.000 1.074 66 L CA 1.183 55.930 54.840 -0.155 0.000 0.745 66 L CB -0.711 41.052 42.059 -0.494 0.000 0.898 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 A N 0.359 123.179 122.820 0.001 0.000 1.927 67 A HA -0.278 4.042 4.320 0.000 0.000 0.220 67 A C 2.324 179.931 177.584 0.038 0.000 1.185 67 A CA 2.000 54.068 52.037 0.052 0.000 0.639 67 A CB -0.631 18.369 19.000 0.000 0.000 0.820 67 A HN 0.383 nan 8.150 nan 0.000 0.451 68 R N -0.651 119.851 120.500 0.002 0.000 2.237 68 R HA -0.077 4.263 4.340 0.000 0.000 0.219 68 R C 2.210 178.505 176.300 -0.008 0.000 1.080 68 R CA 1.503 57.599 56.100 -0.007 0.000 0.995 68 R CB -0.621 29.668 30.300 -0.019 0.000 0.875 68 R HN 0.798 nan 8.270 nan 0.000 0.462 69 T N -2.883 111.671 114.554 0.001 0.000 3.035 69 T HA 0.024 4.374 4.350 0.000 0.000 0.268 69 T C 1.632 176.295 174.700 -0.062 0.000 1.109 69 T CA 0.850 62.933 62.100 -0.027 0.000 1.119 69 T CB 0.056 68.908 68.868 -0.025 0.000 0.900 69 T HN 0.405 nan 8.240 nan 0.000 0.503 70 G N 1.410 110.181 108.800 -0.047 0.000 2.189 70 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 70 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 70 G C 1.011 175.826 174.900 -0.141 0.000 0.975 70 G CA 0.526 45.589 45.100 -0.061 0.000 0.644 70 G HN 0.551 nan 8.290 nan 0.000 0.537 71 R N -1.029 119.283 120.500 -0.314 0.000 2.115 71 R HA 0.089 4.429 4.340 0.000 0.000 0.226 71 R C 0.224 176.139 176.300 -0.642 0.000 1.100 71 R CA 1.018 56.767 56.100 -0.586 0.000 0.980 71 R CB -0.029 29.668 30.300 -1.004 0.000 0.875 71 R HN 0.527 nan 8.270 nan 0.000 0.445 72 Y N -1.468 118.871 120.300 0.064 0.000 2.341 72 Y HA 0.343 4.893 4.550 0.000 0.000 0.337 72 Y C 0.813 176.753 175.900 0.067 0.000 1.014 72 Y CA -0.722 57.439 58.100 0.102 0.000 1.111 72 Y CB 1.569 40.089 38.460 0.102 0.000 1.194 72 Y HN -0.107 nan 8.280 nan 0.000 0.462 73 A N 2.540 125.486 122.820 0.210 0.000 2.119 73 A HA 0.513 4.833 4.320 0.000 0.000 0.216 73 A C 0.811 178.392 177.584 -0.005 0.000 1.152 73 A CA 1.059 53.097 52.037 0.002 0.000 0.708 73 A CB -0.230 18.606 19.000 -0.274 0.000 0.805 73 A HN 0.852 nan 8.150 nan 0.000 0.460 74 A N -1.108 121.798 122.820 0.143 0.000 2.590 74 A HA 0.607 4.927 4.320 0.000 0.000 0.296 74 A C -1.068 176.621 177.584 0.176 0.000 1.050 74 A CA -0.490 51.622 52.037 0.125 0.000 0.697 74 A CB 0.467 19.531 19.000 0.107 0.000 1.277 74 A HN 0.188 nan 8.150 nan 0.000 0.411 75 I N 1.027 121.651 120.570 0.089 0.000 2.562 75 I HA 0.645 4.815 4.170 0.000 0.000 0.301 75 I C -0.812 175.299 176.117 -0.011 0.000 1.003 75 I CA -1.190 60.120 61.300 0.017 0.000 1.127 75 I CB 2.189 40.156 38.000 -0.055 0.000 1.304 75 I HN 0.353 nan 8.210 nan 0.000 0.446 76 V N 3.540 123.394 119.914 -0.100 0.000 2.482 76 V HA 0.470 4.590 4.120 0.000 0.000 0.295 76 V C 0.218 176.022 176.094 -0.482 0.000 1.026 76 V CA -0.575 61.572 62.300 -0.256 0.000 0.856 76 V CB 1.657 33.267 31.823 -0.354 0.000 1.001 76 V HN 0.902 nan 8.190 nan 0.000 0.424 77 G N 3.423 112.018 108.800 -0.342 0.000 2.319 77 G HA2 0.661 4.621 3.960 0.000 0.000 0.308 77 G HA3 0.661 4.621 3.960 0.000 0.000 0.308 77 G C -0.243 174.448 174.900 -0.348 0.000 1.117 77 G CA -0.055 44.854 45.100 -0.319 0.000 0.903 77 G HN 1.079 nan 8.290 nan 0.000 0.436 78 A N 1.457 124.027 122.820 -0.418 0.000 2.330 78 A HA 0.974 5.294 4.320 0.000 0.000 0.313 78 A C -0.013 177.582 177.584 0.019 0.000 1.124 78 A CA -0.097 51.808 52.037 -0.219 0.000 0.774 78 A CB 1.497 20.285 19.000 -0.354 0.000 1.198 78 A HN 2.133 nan 8.150 nan 0.000 0.465 79 A N 1.523 124.459 122.820 0.193 0.000 2.594 79 A HA 0.613 4.933 4.320 0.000 0.000 0.296 79 A C -1.481 176.367 177.584 0.440 0.000 1.056 79 A CA -0.380 51.818 52.037 0.269 0.000 0.693 79 A CB 0.546 19.657 19.000 0.186 0.000 1.278 79 A HN 1.462 nan 8.150 nan 0.000 0.408 80 F N 2.970 123.028 119.950 0.179 0.000 2.291 80 F HA 0.514 5.041 4.527 0.000 0.000 0.368 80 F C -0.583 175.222 175.800 0.008 0.000 1.085 80 F CA -0.698 57.342 58.000 0.066 0.000 1.165 80 F CB 0.692 39.518 39.000 -0.289 0.000 1.429 80 F HN 0.352 nan 8.300 nan 0.000 0.503 81 V N 7.778 127.704 119.914 0.021 0.000 2.389 81 V HA 0.235 4.355 4.120 0.000 0.000 0.264 81 V C 0.449 176.360 176.094 -0.305 0.000 1.049 81 V CA -0.284 61.970 62.300 -0.077 0.000 0.932 81 V CB 0.429 32.288 31.823 0.059 0.000 1.011 81 V HN 0.640 nan 8.190 nan 0.000 0.475 82 I N 0.659 120.924 120.570 -0.509 0.000 3.237 82 I HA 0.679 4.849 4.170 0.000 0.000 0.308 82 I C -0.350 175.338 176.117 -0.715 0.000 1.093 82 I CA -0.943 59.942 61.300 -0.692 0.000 1.001 82 I CB 2.011 39.430 38.000 -0.969 0.000 1.245 82 I HN 0.365 nan 8.210 nan 0.000 0.485 83 D N 1.842 121.662 120.400 -0.966 0.000 2.365 83 D HA 0.208 4.848 4.640 0.000 0.000 0.237 83 D C 1.078 177.125 176.300 -0.423 0.000 1.190 83 D CA -0.104 53.316 54.000 -0.968 0.000 0.867 83 D CB 1.656 41.956 40.800 -0.834 0.000 1.050 83 D HN 0.830 nan 8.370 nan 0.000 0.491 84 G N 2.484 111.124 108.800 -0.267 0.000 2.535 84 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 84 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 84 G C 1.203 176.023 174.900 -0.134 0.000 1.122 84 G CA 0.606 45.607 45.100 -0.164 0.000 0.769 84 G HN 0.879 nan 8.290 nan 0.000 0.549 85 G N -0.397 108.318 108.800 -0.141 0.000 2.253 85 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 85 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 85 G C 1.220 176.037 174.900 -0.139 0.000 0.998 85 G CA 0.622 45.655 45.100 -0.112 0.000 0.621 85 G HN 0.468 nan 8.290 nan 0.000 0.524 86 I N -1.142 119.310 120.570 -0.195 0.000 2.900 86 I HA 0.303 4.473 4.170 0.000 0.000 0.251 86 I C 0.882 176.698 176.117 -0.502 0.000 1.102 86 I CA 0.276 61.335 61.300 -0.401 0.000 1.457 86 I CB 0.127 37.796 38.000 -0.550 0.000 1.285 86 I HN 0.125 nan 8.210 nan 0.000 0.459 87 Y N 0.684 120.968 120.300 -0.027 0.000 2.487 87 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 87 Y C 0.101 176.033 175.900 0.053 0.000 1.076 87 Y CA -1.099 57.008 58.100 0.011 0.000 1.115 87 Y CB 0.683 39.141 38.460 -0.003 0.000 1.235 87 Y HN -0.146 nan 8.280 nan 0.000 0.468 88 R N 2.762 123.427 120.500 0.275 0.000 2.489 88 R HA 0.016 4.356 4.340 0.000 0.000 0.287 88 R C 0.654 177.123 176.300 0.283 0.000 1.053 88 R CA -0.068 56.184 56.100 0.254 0.000 1.036 88 R CB 0.268 30.697 30.300 0.214 0.000 0.966 88 R HN 0.844 nan 8.270 nan 0.000 0.432 89 H N 3.091 122.162 119.070 0.001 0.000 2.320 89 H HA -0.092 4.464 4.556 0.000 0.000 0.309 89 H C 1.018 176.337 175.328 -0.015 0.000 1.057 89 H CA 1.101 57.141 56.048 -0.013 0.000 1.374 89 H CB -0.687 29.027 29.762 -0.079 0.000 1.421 89 H HN 0.713 nan 8.280 nan 0.000 0.532 90 D N 1.664 121.537 120.400 -0.879 0.000 2.558 90 D HA -0.328 4.312 4.640 0.000 0.000 0.190 90 D C 2.039 178.181 176.300 -0.264 0.000 1.047 90 D CA 1.759 55.374 54.000 -0.642 0.000 0.880 90 D CB -1.317 39.056 40.800 -0.711 0.000 0.926 90 D HN 0.418 nan 8.370 nan 0.000 0.465 91 F N 0.769 120.644 119.950 -0.124 0.000 2.111 91 F HA -0.257 4.270 4.527 0.000 0.000 0.300 91 F C 2.880 178.676 175.800 -0.006 0.000 1.088 91 F CA 1.443 59.413 58.000 -0.051 0.000 1.243 91 F CB -0.386 38.592 39.000 -0.036 0.000 0.996 91 F HN -0.072 nan 8.300 nan 0.000 0.483 92 V N -0.337 119.690 119.914 0.188 0.000 2.255 92 V HA -0.256 3.865 4.120 0.000 0.000 0.243 92 V C 2.547 178.725 176.094 0.140 0.000 1.038 92 V CA 1.572 63.989 62.300 0.194 0.000 1.008 92 V CB -1.350 30.561 31.823 0.146 0.000 0.645 92 V HN 0.366 nan 8.190 nan 0.000 0.449 93 A N 0.143 122.990 122.820 0.046 0.000 1.896 93 A HA -0.343 3.977 4.320 0.000 0.000 0.220 93 A C 2.374 179.963 177.584 0.008 0.000 1.206 93 A CA 3.104 55.147 52.037 0.010 0.000 0.647 93 A CB -1.349 17.607 19.000 -0.074 0.000 0.828 93 A HN 0.529 nan 8.150 nan 0.000 0.455 94 T N 0.192 114.739 114.554 -0.011 0.000 2.607 94 T HA -0.100 4.250 4.350 0.000 0.000 0.267 94 T C 2.232 176.952 174.700 0.034 0.000 1.049 94 T CA 2.182 64.283 62.100 0.002 0.000 1.162 94 T CB -0.675 68.195 68.868 0.003 0.000 0.863 94 T HN 0.714 nan 8.240 nan 0.000 0.424 95 A N 0.699 123.568 122.820 0.083 0.000 1.978 95 A HA -0.075 4.245 4.320 0.000 0.000 0.220 95 A C 2.575 180.164 177.584 0.008 0.000 1.170 95 A CA 1.554 53.634 52.037 0.072 0.000 0.636 95 A CB -0.952 18.155 19.000 0.177 0.000 0.810 95 A HN 0.381 nan 8.150 nan 0.000 0.448 96 V N -0.454 119.479 119.914 0.032 0.000 2.283 96 V HA -0.186 3.934 4.120 0.000 0.000 0.243 96 V C 2.319 178.404 176.094 -0.015 0.000 1.039 96 V CA 1.796 64.093 62.300 -0.005 0.000 1.016 96 V CB -0.675 31.174 31.823 0.042 0.000 0.650 96 V HN 0.474 nan 8.190 nan 0.000 0.449 97 I N 0.963 121.532 120.570 -0.002 0.000 2.286 97 I HA -0.208 3.962 4.170 0.000 0.000 0.248 97 I C 2.123 178.231 176.117 -0.015 0.000 1.115 97 I CA 1.555 62.849 61.300 -0.010 0.000 1.392 97 I CB -0.966 37.029 38.000 -0.009 0.000 1.065 97 I HN 0.376 nan 8.210 nan 0.000 0.418 98 N N -0.199 118.494 118.700 -0.012 0.000 2.171 98 N HA -0.094 4.646 4.740 0.000 0.000 0.184 98 N C 2.036 177.531 175.510 -0.024 0.000 1.021 98 N CA 0.925 53.967 53.050 -0.013 0.000 0.854 98 N CB -0.352 38.133 38.487 -0.005 0.000 0.994 98 N HN 0.432 nan 8.380 nan 0.000 0.426 99 G N 1.734 110.511 108.800 -0.037 0.000 2.446 99 G HA2 -0.246 3.713 3.960 0.000 0.000 0.217 99 G HA3 -0.246 3.713 3.960 0.000 0.000 0.217 99 G C 1.507 176.375 174.900 -0.052 0.000 1.168 99 G CA 0.647 45.712 45.100 -0.058 0.000 0.771 99 G HN 0.152 nan 8.290 nan 0.000 0.551 100 M N -0.493 119.078 119.600 -0.049 0.000 2.108 100 M HA -0.045 4.435 4.480 0.000 0.000 0.261 100 M C 2.576 178.856 176.300 -0.034 0.000 1.066 100 M CA 1.720 56.993 55.300 -0.045 0.000 1.107 100 M CB -0.330 32.243 32.600 -0.044 0.000 1.356 100 M HN 0.347 nan 8.290 nan 0.000 0.406 101 M N 0.724 120.308 119.600 -0.027 0.000 2.117 101 M HA -0.231 4.249 4.480 0.000 0.000 0.262 101 M C 2.112 178.399 176.300 -0.020 0.000 1.065 101 M CA 1.908 57.196 55.300 -0.020 0.000 1.114 101 M CB -0.598 31.993 32.600 -0.015 0.000 1.361 101 M HN 0.259 nan 8.290 nan 0.000 0.408 102 Q N -0.672 119.113 119.800 -0.024 0.000 2.135 102 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 102 Q C 1.697 177.682 176.000 -0.025 0.000 0.981 102 Q CA 2.294 58.083 55.803 -0.024 0.000 0.856 102 Q CB -0.102 28.619 28.738 -0.029 0.000 0.902 102 Q HN 0.511 nan 8.270 nan 0.000 0.425 103 V N 1.478 121.374 119.914 -0.031 0.000 2.283 103 V HA -0.291 3.829 4.120 0.000 0.000 0.243 103 V C 2.455 178.535 176.094 -0.024 0.000 1.039 103 V CA 2.069 64.350 62.300 -0.031 0.000 1.016 103 V CB -0.945 30.854 31.823 -0.040 0.000 0.650 103 V HN 0.579 nan 8.190 nan 0.000 0.449 104 Q N 0.251 120.038 119.800 -0.022 0.000 2.135 104 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 104 Q C 2.092 178.084 176.000 -0.013 0.000 0.981 104 Q CA 1.921 57.715 55.803 -0.015 0.000 0.856 104 Q CB -0.526 28.204 28.738 -0.013 0.000 0.902 104 Q HN 0.533 nan 8.270 nan 0.000 0.425 105 L N 0.869 122.084 121.223 -0.014 0.000 2.376 105 L HA -0.051 4.289 4.340 0.000 0.000 0.219 105 L C 2.293 179.156 176.870 -0.012 0.000 1.133 105 L CA 1.256 56.089 54.840 -0.012 0.000 0.816 105 L CB -0.169 41.883 42.059 -0.011 0.000 0.933 105 L HN 0.493 nan 8.230 nan 0.000 0.449 106 E N -0.577 119.614 120.200 -0.014 0.000 2.526 106 E HA -0.032 4.318 4.350 0.000 0.000 0.208 106 E C 1.127 177.719 176.600 -0.014 0.000 0.997 106 E CA 0.806 57.198 56.400 -0.014 0.000 0.961 106 E CB 0.436 30.127 29.700 -0.016 0.000 1.030 106 E HN 0.316 nan 8.360 nan 0.000 0.483 107 T N -2.897 111.649 114.554 -0.013 0.000 3.041 107 T HA 0.159 4.509 4.350 0.000 0.000 0.276 107 T C 0.196 174.891 174.700 -0.008 0.000 0.948 107 T CA -0.027 62.066 62.100 -0.011 0.000 0.885 107 T CB -0.128 68.733 68.868 -0.011 0.000 1.175 107 T HN 0.186 nan 8.240 nan 0.000 0.529 108 E N 0.608 120.802 120.200 -0.010 0.000 2.269 108 E HA -0.118 4.232 4.350 0.000 0.000 0.223 108 E C -1.027 175.567 176.600 -0.009 0.000 1.244 108 E CA 0.212 56.606 56.400 -0.010 0.000 0.713 108 E CB -1.524 28.170 29.700 -0.011 0.000 1.178 108 E HN 0.497 nan 8.360 nan 0.000 0.370 109 V N 0.628 120.539 119.914 -0.005 0.000 2.443 109 V HA 0.285 4.405 4.120 0.000 0.000 0.293 109 V C -2.139 173.957 176.094 0.002 0.000 1.021 109 V CA -1.853 60.450 62.300 0.004 0.000 0.848 109 V CB 1.876 33.712 31.823 0.022 0.000 0.998 109 V HN 0.013 nan 8.190 nan 0.000 0.424 110 P HA 0.072 nan 4.420 nan 0.000 0.262 110 P C -0.662 176.646 177.300 0.015 0.000 1.182 110 P CA 0.258 63.361 63.100 0.005 0.000 0.761 110 P CB 0.487 32.189 31.700 0.004 0.000 0.795 111 V N 5.855 125.771 119.914 0.004 0.000 2.325 111 V HA 0.189 4.309 4.120 0.000 0.000 0.280 111 V C 0.115 176.204 176.094 -0.008 0.000 1.016 111 V CA -0.544 61.750 62.300 -0.010 0.000 0.818 111 V CB 0.803 32.608 31.823 -0.028 0.000 1.019 111 V HN 0.353 nan 8.190 nan 0.000 0.434 112 L N 3.412 124.639 121.223 0.006 0.000 2.371 112 L HA 0.447 4.787 4.340 0.000 0.000 0.272 112 L C 0.714 177.561 176.870 -0.038 0.000 1.124 112 L CA 0.691 55.538 54.840 0.012 0.000 0.816 112 L CB 1.386 43.490 42.059 0.075 0.000 1.129 112 L HN 0.606 nan 8.230 nan 0.000 0.448 113 S N 1.787 117.470 115.700 -0.030 0.000 2.433 113 S HA 0.590 5.060 4.470 0.000 0.000 0.310 113 S C -0.205 174.359 174.600 -0.059 0.000 1.097 113 S CA -0.582 57.588 58.200 -0.050 0.000 1.103 113 S CB 0.745 63.928 63.200 -0.029 0.000 0.992 113 S HN 0.349 nan 8.310 nan 0.000 0.469 114 V N 5.812 125.671 119.914 -0.091 0.000 2.771 114 V HA 0.261 4.381 4.120 0.000 0.000 0.355 114 V C -0.330 175.739 176.094 -0.041 0.000 1.289 114 V CA -0.353 61.879 62.300 -0.113 0.000 1.231 114 V CB 0.969 32.709 31.823 -0.138 0.000 1.396 114 V HN 0.697 nan 8.190 nan 0.000 0.628 115 V N 3.945 123.860 119.914 0.002 0.000 2.154 115 V HA 0.301 4.421 4.120 0.000 0.000 0.265 115 V C 0.102 176.266 176.094 0.116 0.000 1.293 115 V CA -0.228 62.122 62.300 0.084 0.000 1.205 115 V CB 0.592 32.441 31.823 0.043 0.000 1.306 115 V HN 0.316 nan 8.190 nan 0.000 0.479 116 L N 2.378 123.716 121.223 0.193 0.000 2.417 116 L HA 0.439 4.779 4.340 0.000 0.000 0.268 116 L C 0.664 177.695 176.870 0.268 0.000 1.158 116 L CA 0.645 55.614 54.840 0.216 0.000 0.819 116 L CB 0.564 42.755 42.059 0.220 0.000 1.112 116 L HN 0.325 nan 8.230 nan 0.000 0.458 117 T N 3.814 118.449 114.554 0.134 0.000 2.934 117 T HA 0.384 4.734 4.350 0.000 0.000 0.328 117 T C -2.162 172.521 174.700 -0.029 0.000 1.068 117 T CA -0.877 61.234 62.100 0.018 0.000 1.018 117 T CB 1.606 70.476 68.868 0.002 0.000 1.009 117 T HN 0.452 nan 8.240 nan 0.000 0.471 118 P HA 0.186 nan 4.420 nan 0.000 0.272 118 P C 0.570 177.793 177.300 -0.128 0.000 1.230 118 P CA -0.267 62.825 63.100 -0.013 0.000 0.788 118 P CB 1.145 32.699 31.700 -0.244 0.000 0.949 119 H N -0.320 118.755 119.070 0.009 0.000 2.333 119 H HA 0.020 4.576 4.556 0.000 0.000 0.302 119 H C 0.917 175.995 175.328 -0.415 0.000 1.075 119 H CA 1.407 57.371 56.048 -0.140 0.000 1.348 119 H CB 0.294 30.041 29.762 -0.025 0.000 1.393 119 H HN 0.519 nan 8.280 nan 0.000 0.509 120 H N -1.068 118.058 119.070 0.092 0.000 3.218 120 H HA 0.344 4.900 4.556 0.000 0.000 0.303 120 H C 0.316 175.463 175.328 -0.302 0.000 1.605 120 H CA 0.171 56.205 56.048 -0.023 0.000 1.298 120 H CB 1.891 31.723 29.762 0.116 0.000 1.856 120 H HN 0.315 nan 8.280 nan 0.000 0.656 121 S N -0.330 115.502 115.700 0.220 0.000 3.634 121 S HA -0.167 4.303 4.470 0.000 0.000 0.749 121 S C 0.706 175.420 174.600 0.191 0.000 1.019 121 S CA 0.435 58.722 58.200 0.144 0.000 1.133 121 S CB -0.192 63.047 63.200 0.065 0.000 0.657 121 S HN 0.782 nan 8.310 nan 0.000 0.411 122 K N 1.497 121.970 120.400 0.121 0.000 1.969 122 K HA -0.069 4.251 4.320 0.000 0.000 0.216 122 K C 1.929 178.652 176.600 0.204 0.000 1.048 122 K CA 2.717 59.088 56.287 0.140 0.000 0.948 122 K CB -0.985 31.561 32.500 0.077 0.000 0.726 122 K HN 0.706 nan 8.250 nan 0.000 0.442 123 E N -0.244 120.037 120.200 0.136 0.000 2.055 123 E HA -0.264 4.086 4.350 0.000 0.000 0.209 123 E C 2.162 178.941 176.600 0.298 0.000 1.036 123 E CA 2.299 58.785 56.400 0.144 0.000 0.849 123 E CB -0.712 29.000 29.700 0.020 0.000 0.767 123 E HN 0.551 nan 8.360 nan 0.000 0.461 124 H N -1.578 117.645 119.070 0.255 0.000 2.289 124 H HA -0.183 4.373 4.556 0.000 0.000 0.296 124 H C 2.282 177.944 175.328 0.558 0.000 1.091 124 H CA 1.507 57.801 56.048 0.409 0.000 1.274 124 H CB -0.091 29.887 29.762 0.359 0.000 1.364 124 H HN 0.255 nan 8.280 nan 0.000 0.490 125 H N 0.563 119.921 119.070 0.480 0.000 2.290 125 H HA -0.135 4.421 4.556 0.000 0.000 0.298 125 H C 1.785 177.317 175.328 0.340 0.000 1.087 125 H CA 2.020 58.295 56.048 0.378 0.000 1.291 125 H CB -0.097 29.812 29.762 0.245 0.000 1.369 125 H HN 0.342 nan 8.280 nan 0.000 0.492 126 D N -0.276 120.326 120.400 0.337 0.000 2.117 126 D HA -0.185 4.455 4.640 0.000 0.000 0.197 126 D C 2.072 178.498 176.300 0.210 0.000 0.987 126 D CA 1.020 55.148 54.000 0.215 0.000 0.829 126 D CB -0.696 40.211 40.800 0.178 0.000 0.961 126 D HN 0.361 nan 8.370 nan 0.000 0.460 127 F N 0.816 120.824 119.950 0.097 0.000 2.046 127 F HA -0.245 4.282 4.527 0.000 0.000 0.297 127 F C 2.079 177.785 175.800 -0.156 0.000 1.123 127 F CA 1.534 59.492 58.000 -0.070 0.000 1.199 127 F CB -0.481 38.398 39.000 -0.202 0.000 0.972 127 F HN -0.158 nan 8.300 nan 0.000 0.474 128 F N -0.658 119.378 119.950 0.143 0.000 2.206 128 F HA -0.154 4.373 4.527 0.000 0.000 0.298 128 F C 2.780 178.494 175.800 -0.144 0.000 1.090 128 F CA 1.590 59.569 58.000 -0.035 0.000 1.323 128 F CB -1.225 37.640 39.000 -0.224 0.000 1.028 128 F HN 0.166 nan 8.300 nan 0.000 0.492 129 H N 0.582 119.585 119.070 -0.112 0.000 2.390 129 H HA -0.173 4.383 4.556 0.000 0.000 0.298 129 H C 2.038 177.326 175.328 -0.068 0.000 1.106 129 H CA 1.683 57.630 56.048 -0.168 0.000 1.297 129 H CB -0.040 29.604 29.762 -0.195 0.000 1.375 129 H HN 0.277 nan 8.280 nan 0.000 0.509 130 A N 0.415 123.237 122.820 0.003 0.000 1.874 130 A HA -0.122 4.198 4.320 0.000 0.000 0.214 130 A C 2.444 179.942 177.584 -0.142 0.000 1.189 130 A CA 1.068 53.068 52.037 -0.062 0.000 0.615 130 A CB -0.967 17.994 19.000 -0.064 0.000 0.830 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 H N -2.142 116.703 119.070 -0.376 0.000 2.389 131 H HA -0.109 4.447 4.556 0.000 0.000 0.299 131 H C 1.690 176.938 175.328 -0.133 0.000 1.081 131 H CA 1.480 57.307 56.048 -0.367 0.000 1.345 131 H CB -0.096 29.277 29.762 -0.649 0.000 1.393 131 H HN 0.452 nan 8.280 nan 0.000 0.520 132 F N 1.627 121.441 119.950 -0.226 0.000 2.307 132 F HA -0.151 4.376 4.527 0.000 0.000 0.301 132 F C 2.629 178.301 175.800 -0.213 0.000 1.076 132 F CA 1.279 59.153 58.000 -0.210 0.000 1.383 132 F CB -0.162 38.719 39.000 -0.199 0.000 1.055 132 F HN 0.116 nan 8.300 nan 0.000 0.526 133 K N 0.147 120.491 120.400 -0.093 0.000 2.026 133 K HA -0.145 4.175 4.320 0.000 0.000 0.208 133 K C 1.984 178.486 176.600 -0.163 0.000 1.048 133 K CA 1.717 57.935 56.287 -0.115 0.000 0.929 133 K CB -0.242 32.186 32.500 -0.119 0.000 0.713 133 K HN 0.107 nan 8.250 nan 0.000 0.439 134 V N 2.322 122.089 119.914 -0.245 0.000 2.287 134 V HA -0.264 3.856 4.120 0.000 0.000 0.248 134 V C 2.233 178.150 176.094 -0.294 0.000 1.053 134 V CA 1.807 63.943 62.300 -0.273 0.000 1.027 134 V CB -0.542 31.068 31.823 -0.354 0.000 0.646 134 V HN 0.314 nan 8.190 nan 0.000 0.447 135 K N 0.853 121.015 120.400 -0.397 0.000 2.152 135 K HA -0.136 4.184 4.320 0.000 0.000 0.206 135 K C 2.279 178.775 176.600 -0.173 0.000 1.048 135 K CA 1.594 57.675 56.287 -0.343 0.000 0.933 135 K CB -0.936 31.239 32.500 -0.541 0.000 0.721 135 K HN 0.572 nan 8.250 nan 0.000 0.447 136 G N 1.480 110.213 108.800 -0.112 0.000 2.421 136 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 136 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 136 G C 1.748 176.669 174.900 0.034 0.000 1.171 136 G CA 0.837 45.971 45.100 0.058 0.000 0.775 136 G HN 0.104 nan 8.290 nan 0.000 0.543 137 V N 0.998 120.834 119.914 -0.131 0.000 2.233 137 V HA -0.228 3.892 4.120 0.000 0.000 0.247 137 V C 2.720 178.550 176.094 -0.441 0.000 1.050 137 V CA 2.454 64.569 62.300 -0.308 0.000 1.010 137 V CB -0.745 30.880 31.823 -0.329 0.000 0.637 137 V HN 0.506 nan 8.190 nan 0.000 0.444 138 E N 0.367 120.387 120.200 -0.301 0.000 2.086 138 E HA -0.298 4.052 4.350 0.000 0.000 0.200 138 E C 2.301 178.872 176.600 -0.048 0.000 1.012 138 E CA 1.517 57.803 56.400 -0.190 0.000 0.812 138 E CB -0.446 29.193 29.700 -0.103 0.000 0.743 138 E HN 0.613 nan 8.360 nan 0.000 0.453 139 A N 1.528 124.383 122.820 0.058 0.000 1.917 139 A HA -0.204 4.116 4.320 0.000 0.000 0.219 139 A C 2.417 180.215 177.584 0.357 0.000 1.182 139 A CA 1.993 54.197 52.037 0.279 0.000 0.633 139 A CB -0.768 18.494 19.000 0.437 0.000 0.819 139 A HN 0.322 nan 8.150 nan 0.000 0.448 140 A N -0.718 122.124 122.820 0.036 0.000 1.858 140 A HA -0.183 4.137 4.320 0.000 0.000 0.216 140 A C 1.943 179.513 177.584 -0.023 0.000 1.190 140 A CA 1.685 53.490 52.037 -0.387 0.000 0.617 140 A CB -1.114 17.563 19.000 -0.538 0.000 0.827 140 A HN 0.768 nan 8.150 nan 0.000 0.443 141 H N -0.665 118.375 119.070 -0.050 0.000 2.267 141 H HA -0.086 4.470 4.556 0.000 0.000 0.297 141 H C 2.587 177.933 175.328 0.030 0.000 1.080 141 H CA 0.818 56.858 56.048 -0.013 0.000 1.278 141 H CB -0.102 29.654 29.762 -0.010 0.000 1.365 141 H HN 0.553 nan 8.280 nan 0.000 0.489 142 A N 1.428 124.359 122.820 0.185 0.000 1.927 142 A HA -0.258 4.062 4.320 0.000 0.000 0.220 142 A C 2.565 180.234 177.584 0.142 0.000 1.185 142 A CA 1.750 53.869 52.037 0.137 0.000 0.639 142 A CB -1.034 18.038 19.000 0.119 0.000 0.820 142 A HN 0.513 nan 8.150 nan 0.000 0.451 143 A N -0.232 122.703 122.820 0.192 0.000 1.835 143 A HA -0.062 4.258 4.320 0.000 0.000 0.215 143 A C 2.178 179.868 177.584 0.177 0.000 1.199 143 A CA 1.538 53.710 52.037 0.224 0.000 0.615 143 A CB -0.830 18.374 19.000 0.340 0.000 0.838 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -0.658 120.681 121.223 0.195 0.000 2.013 144 L HA -0.315 4.025 4.340 0.000 0.000 0.212 144 L C 2.991 179.929 176.870 0.113 0.000 1.073 144 L CA 2.144 57.114 54.840 0.216 0.000 0.753 144 L CB -0.614 41.536 42.059 0.151 0.000 0.890 144 L HN 0.655 nan 8.230 nan 0.000 0.432 145 Q N 0.080 119.930 119.800 0.083 0.000 2.050 145 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 145 Q C 2.286 178.300 176.000 0.022 0.000 0.980 145 Q CA 1.887 57.717 55.803 0.045 0.000 0.840 145 Q CB -0.111 28.655 28.738 0.047 0.000 0.898 145 Q HN 0.404 nan 8.270 nan 0.000 0.424 146 I N 0.080 120.666 120.570 0.025 0.000 2.394 146 I HA -0.192 3.978 4.170 0.000 0.000 0.251 146 I C 1.938 178.025 176.117 -0.050 0.000 1.136 146 I CA 0.879 62.178 61.300 -0.001 0.000 1.425 146 I CB -0.163 37.846 38.000 0.015 0.000 1.079 146 I HN 0.070 nan 8.210 nan 0.000 0.425 147 V N 0.500 120.355 119.914 -0.098 0.000 2.358 147 V HA -0.234 3.886 4.120 0.000 0.000 0.246 147 V C 2.685 178.675 176.094 -0.174 0.000 1.047 147 V CA 1.959 64.107 62.300 -0.254 0.000 1.035 147 V CB -1.067 30.363 31.823 -0.654 0.000 0.658 147 V HN 0.666 nan 8.190 nan 0.000 0.452 148 S N 0.142 115.795 115.700 -0.078 0.000 2.387 148 S HA -0.207 4.263 4.470 0.000 0.000 0.226 148 S C 1.903 176.488 174.600 -0.026 0.000 1.026 148 S CA 1.434 59.617 58.200 -0.028 0.000 0.972 148 S CB -0.409 62.803 63.200 0.020 0.000 0.814 148 S HN 0.543 nan 8.310 nan 0.000 0.477 149 E N 1.670 121.857 120.200 -0.022 0.000 2.204 149 E HA -0.072 4.278 4.350 0.000 0.000 0.195 149 E C 2.200 178.786 176.600 -0.023 0.000 0.990 149 E CA 1.137 57.527 56.400 -0.016 0.000 0.821 149 E CB -0.131 29.564 29.700 -0.009 0.000 0.750 149 E HN 0.604 nan 8.360 nan 0.000 0.477 150 R N -0.378 120.099 120.500 -0.039 0.000 2.051 150 R HA -0.028 4.312 4.340 0.000 0.000 0.225 150 R C 2.597 178.875 176.300 -0.037 0.000 1.155 150 R CA 1.375 57.451 56.100 -0.040 0.000 0.945 150 R CB -0.677 29.590 30.300 -0.055 0.000 0.840 150 R HN 0.283 nan 8.270 nan 0.000 0.432 151 S N 1.165 116.835 115.700 -0.050 0.000 2.441 151 S HA -0.219 4.251 4.470 0.000 0.000 0.242 151 S C 1.986 176.574 174.600 -0.019 0.000 1.018 151 S CA 1.250 59.429 58.200 -0.035 0.000 0.988 151 S CB -0.308 62.870 63.200 -0.036 0.000 0.778 151 S HN 0.271 nan 8.310 nan 0.000 0.498 152 R N 1.536 122.025 120.500 -0.017 0.000 2.062 152 R HA 0.099 4.439 4.340 0.000 0.000 0.226 152 R C 2.370 178.665 176.300 -0.009 0.000 1.125 152 R CA 1.540 57.635 56.100 -0.009 0.000 0.966 152 R CB -0.395 29.901 30.300 -0.007 0.000 0.861 152 R HN 0.728 nan 8.270 nan 0.000 0.433 153 I N -1.977 118.586 120.570 -0.011 0.000 3.550 153 I HA 0.155 4.325 4.170 0.000 0.000 0.295 153 I C 1.370 177.481 176.117 -0.010 0.000 1.291 153 I CA 0.888 62.182 61.300 -0.010 0.000 1.298 153 I CB 0.213 38.207 38.000 -0.010 0.000 1.026 153 I HN 0.008 nan 8.210 nan 0.000 0.491 154 A N 0.861 123.674 122.820 -0.012 0.000 2.140 154 A HA 0.691 5.011 4.320 0.000 0.000 0.209 154 A C 1.490 179.069 177.584 -0.008 0.000 1.181 154 A CA 0.440 52.470 52.037 -0.012 0.000 0.824 154 A CB -0.148 18.843 19.000 -0.016 0.000 0.879 154 A HN 0.525 nan 8.150 nan 0.000 0.480 155 A N 0.000 122.816 122.820 -0.007 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 155 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486