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 1ni0_1_A DATA FIRST_RESID 3 DATA SEQUENCE HPDLNKLLEL WPHIQEYQDL ALKHGINDIF QDNGGKLLQV LLITGLTVLP DATA SEQUENCE GREGNDAVDN AGQEYELKSI NIDLTKGFST HHHMNPVIIA KFRQVPWIFA DATA SEQUENCE IYRGIAIEAI YRLEPKDLEF YYDKWERKWY SDGHKDINNP KIPVKYVMEH DATA SEQUENCE GTKIYAA 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.328 175.328 -0.000 0.000 0.993 3 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 4 P HA -0.201 nan 4.420 nan 0.000 0.206 4 P C 1.207 178.553 177.300 0.076 0.000 1.142 4 P CA 1.735 64.863 63.100 0.047 0.000 0.946 4 P CB 0.321 32.033 31.700 0.020 0.000 0.777 5 D N -0.915 119.521 120.400 0.059 0.000 2.133 5 D HA -0.166 4.473 4.640 -0.000 0.000 0.195 5 D C 1.916 178.252 176.300 0.060 0.000 0.997 5 D CA 1.013 55.043 54.000 0.050 0.000 0.840 5 D CB -0.962 39.858 40.800 0.033 0.000 0.947 5 D HN 0.052 nan 8.370 nan 0.000 0.452 6 L N 1.270 122.536 121.223 0.071 0.000 2.081 6 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 6 L C 1.579 178.481 176.870 0.052 0.000 1.080 6 L CA 1.737 56.598 54.840 0.034 0.000 0.754 6 L CB -0.733 41.315 42.059 -0.018 0.000 0.893 6 L HN -0.123 nan 8.230 nan 0.000 0.433 7 N N 0.102 118.884 118.700 0.137 0.000 2.104 7 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 7 N C 1.562 177.125 175.510 0.087 0.000 1.024 7 N CA 1.190 54.316 53.050 0.128 0.000 0.853 7 N CB -0.221 38.354 38.487 0.147 0.000 1.008 7 N HN 0.320 nan 8.380 nan 0.000 0.424 8 K N 0.342 120.790 120.400 0.080 0.000 2.520 8 K HA -0.079 4.241 4.320 -0.000 0.000 0.197 8 K C 1.409 178.070 176.600 0.102 0.000 1.043 8 K CA 0.219 56.555 56.287 0.083 0.000 0.944 8 K CB -0.128 32.413 32.500 0.069 0.000 0.770 8 K HN 0.257 nan 8.250 nan 0.000 0.480 9 L N 0.297 121.570 121.223 0.083 0.000 2.145 9 L HA -0.005 4.335 4.340 -0.000 0.000 0.201 9 L C 1.821 178.757 176.870 0.111 0.000 1.075 9 L CA 0.921 55.814 54.840 0.089 0.000 0.773 9 L CB -0.551 41.512 42.059 0.008 0.000 0.936 9 L HN 0.122 nan 8.230 nan 0.000 0.451 10 L N 0.600 121.860 121.223 0.063 0.000 2.552 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.227 10 L C 1.966 178.914 176.870 0.131 0.000 1.146 10 L CA 1.136 56.017 54.840 0.069 0.000 0.858 10 L CB -0.276 41.791 42.059 0.014 0.000 0.969 10 L HN 0.470 nan 8.230 nan 0.000 0.451 11 E N -1.785 118.497 120.200 0.137 0.000 2.372 11 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 11 E C 1.934 178.640 176.600 0.177 0.000 0.938 11 E CA 0.201 56.681 56.400 0.134 0.000 0.944 11 E CB -0.348 29.416 29.700 0.107 0.000 0.937 11 E HN 0.300 nan 8.360 nan 0.000 0.495 12 L N 0.066 121.418 121.223 0.216 0.000 2.446 12 L HA 0.162 4.502 4.340 -0.000 0.000 0.219 12 L C 1.481 178.522 176.870 0.286 0.000 1.116 12 L CA 0.172 55.166 54.840 0.258 0.000 0.844 12 L CB -0.128 42.053 42.059 0.203 0.000 0.970 12 L HN 0.436 nan 8.230 nan 0.000 0.457 13 W N 2.642 123.993 121.300 0.084 0.000 2.611 13 W HA -0.058 4.602 4.660 -0.000 0.000 0.251 13 W C -0.899 175.639 176.519 0.031 0.000 1.265 13 W CA 0.508 57.896 57.345 0.072 0.000 1.295 13 W CB -0.445 29.047 29.460 0.053 0.000 1.129 13 W HN 0.166 nan 8.180 nan 0.000 0.630 14 P HA -0.159 nan 4.420 nan 0.000 0.217 14 P C 0.652 177.754 177.300 -0.330 0.000 1.154 14 P CA 1.787 64.751 63.100 -0.226 0.000 0.841 14 P CB -0.196 31.342 31.700 -0.270 0.000 0.788 15 H N -0.261 118.744 119.070 -0.109 0.000 2.326 15 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 15 H C 2.087 177.312 175.328 -0.172 0.000 1.081 15 H CA 0.990 56.974 56.048 -0.107 0.000 1.334 15 H CB -0.927 28.794 29.762 -0.069 0.000 1.385 15 H HN -0.024 nan 8.280 nan 0.000 0.504 16 I N 0.794 121.283 120.570 -0.135 0.000 2.151 16 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 16 I C 2.520 178.389 176.117 -0.414 0.000 1.080 16 I CA 1.487 62.629 61.300 -0.263 0.000 1.339 16 I CB -0.575 37.207 38.000 -0.364 0.000 1.039 16 I HN 0.250 nan 8.210 nan 0.000 0.409 17 Q N 0.634 120.035 119.800 -0.665 0.000 2.084 17 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 17 Q C 2.112 177.971 176.000 -0.236 0.000 0.978 17 Q CA 1.773 57.272 55.803 -0.507 0.000 0.844 17 Q CB -0.176 28.269 28.738 -0.488 0.000 0.898 17 Q HN 0.550 nan 8.270 nan 0.000 0.426 18 E N -1.091 119.011 120.200 -0.162 0.000 2.058 18 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 18 E C 1.755 178.341 176.600 -0.024 0.000 0.997 18 E CA 1.227 57.585 56.400 -0.070 0.000 0.801 18 E CB -0.340 29.345 29.700 -0.025 0.000 0.746 18 E HN 0.429 nan 8.360 nan 0.000 0.450 19 Y N 1.843 122.054 120.300 -0.149 0.000 2.151 19 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 19 Y C 2.461 178.252 175.900 -0.181 0.000 1.166 19 Y CA 2.136 60.147 58.100 -0.149 0.000 1.163 19 Y CB -0.210 38.160 38.460 -0.150 0.000 0.974 19 Y HN 0.007 nan 8.280 nan 0.000 0.511 20 Q N 0.308 120.003 119.800 -0.176 0.000 2.224 20 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 20 Q C 1.579 177.458 176.000 -0.201 0.000 0.970 20 Q CA 2.045 57.693 55.803 -0.258 0.000 0.865 20 Q CB -0.364 28.220 28.738 -0.256 0.000 0.922 20 Q HN 0.464 nan 8.270 nan 0.000 0.445 21 D N -0.352 119.959 120.400 -0.150 0.000 2.117 21 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 21 D C 1.730 177.971 176.300 -0.098 0.000 0.982 21 D CA 0.827 54.768 54.000 -0.099 0.000 0.828 21 D CB -0.059 40.699 40.800 -0.070 0.000 0.967 21 D HN 0.269 nan 8.370 nan 0.000 0.464 22 L N 1.373 122.511 121.223 -0.140 0.000 2.017 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 22 L C 2.253 179.007 176.870 -0.194 0.000 1.073 22 L CA 1.750 56.496 54.840 -0.156 0.000 0.745 22 L CB -0.897 41.019 42.059 -0.238 0.000 0.894 22 L HN -0.055 nan 8.230 nan 0.000 0.432 23 A N -0.970 121.650 122.820 -0.334 0.000 1.940 23 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 23 A C 2.249 179.765 177.584 -0.114 0.000 1.176 23 A CA 1.970 53.830 52.037 -0.296 0.000 0.631 23 A CB -0.953 17.817 19.000 -0.383 0.000 0.814 23 A HN 0.471 nan 8.150 nan 0.000 0.446 24 L N -0.091 121.075 121.223 -0.095 0.000 2.093 24 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 24 L C 2.249 179.113 176.870 -0.011 0.000 1.085 24 L CA 2.474 57.285 54.840 -0.049 0.000 0.755 24 L CB -0.463 41.564 42.059 -0.053 0.000 0.904 24 L HN 0.447 nan 8.230 nan 0.000 0.435 25 K N -1.555 118.859 120.400 0.022 0.000 2.360 25 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 25 K C 0.547 177.130 176.600 -0.028 0.000 1.046 25 K CA 1.364 57.664 56.287 0.022 0.000 0.945 25 K CB -0.103 32.440 32.500 0.071 0.000 0.750 25 K HN 0.485 nan 8.250 nan 0.000 0.464 26 H N -1.340 117.677 119.070 -0.089 0.000 2.488 26 H HA 0.248 4.804 4.556 -0.000 0.000 0.294 26 H C 0.655 175.940 175.328 -0.072 0.000 1.088 26 H CA 0.358 56.358 56.048 -0.081 0.000 1.086 26 H CB 0.910 30.612 29.762 -0.100 0.000 1.569 26 H HN 0.413 nan 8.280 nan 0.000 0.548 27 G N 0.780 109.582 108.800 0.003 0.000 2.189 27 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 27 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 27 G C 0.242 175.135 174.900 -0.012 0.000 0.975 27 G CA 0.283 45.376 45.100 -0.012 0.000 0.644 27 G HN 0.425 nan 8.290 nan 0.000 0.537 28 I N 1.134 121.692 120.570 -0.020 0.000 2.287 28 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 28 I C 1.207 177.289 176.117 -0.058 0.000 1.069 28 I CA -0.506 60.767 61.300 -0.044 0.000 1.237 28 I CB 0.703 38.658 38.000 -0.076 0.000 1.418 28 I HN 0.046 nan 8.210 nan 0.000 0.481 29 N N 2.975 121.652 118.700 -0.038 0.000 2.309 29 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 29 N C 0.039 175.523 175.510 -0.043 0.000 1.018 29 N CA 0.940 53.970 53.050 -0.034 0.000 0.876 29 N CB 0.126 38.605 38.487 -0.013 0.000 0.972 29 N HN 0.536 nan 8.380 nan 0.000 0.434 30 D N -0.442 119.930 120.400 -0.047 0.000 2.479 30 D HA 0.104 4.744 4.640 -0.000 0.000 0.246 30 D C 0.758 177.005 176.300 -0.090 0.000 1.336 30 D CA -0.493 53.476 54.000 -0.052 0.000 0.967 30 D CB 0.862 41.677 40.800 0.025 0.000 1.275 30 D HN 0.118 nan 8.370 nan 0.000 0.577 31 I N -0.326 120.103 120.570 -0.235 0.000 2.567 31 I HA -0.033 4.137 4.170 -0.000 0.000 0.257 31 I C 0.612 176.675 176.117 -0.089 0.000 1.184 31 I CA 0.783 61.942 61.300 -0.236 0.000 1.451 31 I CB -0.344 37.437 38.000 -0.364 0.000 1.089 31 I HN 0.077 nan 8.210 nan 0.000 0.441 32 F N 1.568 121.551 119.950 0.055 0.000 2.773 32 F HA 0.356 4.883 4.527 -0.000 0.000 0.304 32 F C 0.962 176.783 175.800 0.036 0.000 1.129 32 F CA -0.178 57.855 58.000 0.055 0.000 1.378 32 F CB -0.646 38.401 39.000 0.077 0.000 1.095 32 F HN 0.201 nan 8.300 nan 0.000 0.565 33 Q N -0.290 119.613 119.800 0.172 0.000 2.387 33 Q HA 0.221 4.561 4.340 -0.000 0.000 0.273 33 Q C -0.341 175.699 176.000 0.066 0.000 1.089 33 Q CA -0.892 54.975 55.803 0.107 0.000 0.824 33 Q CB 1.732 30.520 28.738 0.082 0.000 1.367 33 Q HN 0.116 nan 8.270 nan 0.000 0.443 34 D N 2.364 122.795 120.400 0.052 0.000 2.713 34 D HA -0.261 4.378 4.640 -0.000 0.000 0.231 34 D C -0.464 175.852 176.300 0.026 0.000 1.173 34 D CA 0.772 54.794 54.000 0.037 0.000 0.628 34 D CB -0.877 39.943 40.800 0.033 0.000 1.033 34 D HN 0.761 nan 8.370 nan 0.000 0.419 35 N N -1.906 116.808 118.700 0.024 0.000 2.693 35 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 35 N C 1.446 176.951 175.510 -0.007 0.000 1.119 35 N CA 1.012 54.058 53.050 -0.008 0.000 0.717 35 N CB -1.342 37.114 38.487 -0.051 0.000 1.071 35 N HN 0.637 nan 8.380 nan 0.000 0.555 36 G N 0.172 108.978 108.800 0.010 0.000 2.469 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 36 G C 1.529 176.417 174.900 -0.020 0.000 1.136 36 G CA 1.409 46.501 45.100 -0.014 0.000 0.759 36 G HN 0.498 nan 8.290 nan 0.000 0.562 37 G N 0.368 109.184 108.800 0.027 0.000 2.422 37 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 37 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 37 G C 1.822 176.796 174.900 0.123 0.000 1.140 37 G CA 1.083 46.263 45.100 0.133 0.000 0.775 37 G HN 0.492 nan 8.290 nan 0.000 0.545 38 K N -0.543 119.858 120.400 0.002 0.000 2.044 38 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 38 K C 2.307 178.976 176.600 0.115 0.000 1.049 38 K CA 0.637 56.892 56.287 -0.054 0.000 0.945 38 K CB -0.321 31.850 32.500 -0.548 0.000 0.724 38 K HN 0.230 nan 8.250 nan 0.000 0.440 39 L N 1.776 123.037 121.223 0.062 0.000 2.081 39 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 39 L C 2.044 178.929 176.870 0.025 0.000 1.080 39 L CA 1.375 56.259 54.840 0.073 0.000 0.754 39 L CB -0.482 41.596 42.059 0.032 0.000 0.893 39 L HN 0.117 nan 8.230 nan 0.000 0.433 40 L N -0.655 120.552 121.223 -0.027 0.000 2.046 40 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 40 L C 2.490 179.317 176.870 -0.072 0.000 1.077 40 L CA 1.768 56.533 54.840 -0.125 0.000 0.747 40 L CB -0.636 41.245 42.059 -0.297 0.000 0.896 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 Q N -1.081 118.745 119.800 0.043 0.000 2.029 41 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 41 Q C 2.172 178.143 176.000 -0.049 0.000 0.999 41 Q CA 2.611 58.439 55.803 0.042 0.000 0.857 41 Q CB -0.475 28.353 28.738 0.149 0.000 0.926 41 Q HN 0.476 nan 8.270 nan 0.000 0.415 42 V N 1.126 121.040 119.914 -0.001 0.000 2.332 42 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 42 V C 2.237 178.282 176.094 -0.082 0.000 1.055 42 V CA 1.691 63.952 62.300 -0.066 0.000 1.038 42 V CB -0.596 31.226 31.823 -0.001 0.000 0.651 42 V HN 0.353 nan 8.190 nan 0.000 0.450 43 L N -0.900 120.291 121.223 -0.054 0.000 2.046 43 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 43 L C 2.411 179.252 176.870 -0.048 0.000 1.077 43 L CA 1.506 56.324 54.840 -0.038 0.000 0.747 43 L CB -0.579 41.487 42.059 0.012 0.000 0.896 43 L HN 0.296 nan 8.230 nan 0.000 0.432 44 L N -0.547 120.614 121.223 -0.103 0.000 2.093 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 44 L C 2.514 179.337 176.870 -0.077 0.000 1.085 44 L CA 1.184 55.967 54.840 -0.096 0.000 0.755 44 L CB -0.348 41.626 42.059 -0.142 0.000 0.904 44 L HN 0.253 nan 8.230 nan 0.000 0.435 45 I N 0.059 120.552 120.570 -0.127 0.000 2.113 45 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 45 I C 2.714 178.777 176.117 -0.090 0.000 1.070 45 I CA 2.128 63.335 61.300 -0.154 0.000 1.332 45 I CB -0.521 37.251 38.000 -0.380 0.000 1.044 45 I HN 0.401 nan 8.210 nan 0.000 0.402 46 T N -1.858 112.633 114.554 -0.105 0.000 3.055 46 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 46 T C 1.573 176.228 174.700 -0.076 0.000 1.111 46 T CA 0.777 62.819 62.100 -0.097 0.000 1.118 46 T CB 0.196 68.974 68.868 -0.151 0.000 0.909 46 T HN 0.610 nan 8.240 nan 0.000 0.501 47 G N 0.741 109.515 108.800 -0.044 0.000 2.157 47 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 47 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 47 G C -0.167 174.721 174.900 -0.021 0.000 0.979 47 G CA 0.078 45.169 45.100 -0.015 0.000 0.650 47 G HN 0.544 nan 8.290 nan 0.000 0.529 48 L N 0.734 121.929 121.223 -0.046 0.000 2.466 48 L HA 0.700 5.040 4.340 -0.000 0.000 0.257 48 L C 0.995 177.863 176.870 -0.004 0.000 1.189 48 L CA 0.267 55.079 54.840 -0.047 0.000 0.813 48 L CB 0.973 42.971 42.059 -0.102 0.000 1.118 48 L HN 0.111 nan 8.230 nan 0.000 0.471 49 T N 0.635 115.187 114.554 -0.004 0.000 2.861 49 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 49 T C -0.519 174.182 174.700 0.001 0.000 1.003 49 T CA -0.484 61.611 62.100 -0.009 0.000 0.977 49 T CB 1.677 70.531 68.868 -0.024 0.000 0.996 49 T HN 0.235 nan 8.240 nan 0.000 0.448 50 V N 4.154 124.068 119.914 0.000 0.000 2.834 50 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 50 V C 0.240 176.333 176.094 -0.001 0.000 1.066 50 V CA -0.726 61.575 62.300 0.002 0.000 1.052 50 V CB 0.739 32.565 31.823 0.004 0.000 1.021 50 V HN 0.680 nan 8.190 nan 0.000 0.480 51 L N 3.567 124.791 121.223 0.002 0.000 2.344 51 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 51 L C -2.257 174.613 176.870 0.000 0.000 1.035 51 L CA -1.862 52.978 54.840 0.001 0.000 0.807 51 L CB 1.734 43.794 42.059 0.003 0.000 1.237 51 L HN 0.446 nan 8.230 nan 0.000 0.442 52 P HA -0.023 nan 4.420 nan 0.000 0.265 52 P C 0.773 178.076 177.300 0.006 0.000 1.187 52 P CA 0.135 63.235 63.100 0.001 0.000 0.766 52 P CB 0.673 32.372 31.700 -0.002 0.000 0.820 53 G N 3.531 112.336 108.800 0.010 0.000 2.485 53 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.221 53 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.221 53 G C 1.278 176.190 174.900 0.021 0.000 1.115 53 G CA 0.668 45.778 45.100 0.017 0.000 0.751 53 G HN 0.652 nan 8.290 nan 0.000 0.567 54 R N 0.035 120.543 120.500 0.014 0.000 2.235 54 R HA 0.145 4.485 4.340 -0.000 0.000 0.213 54 R C 0.338 176.643 176.300 0.008 0.000 1.059 54 R CA 0.338 56.446 56.100 0.013 0.000 0.997 54 R CB -0.134 30.169 30.300 0.006 0.000 0.884 54 R HN 0.172 nan 8.270 nan 0.000 0.462 55 E N 1.041 121.244 120.200 0.005 0.000 2.383 55 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 55 E C 0.927 177.526 176.600 -0.001 0.000 1.050 55 E CA 0.522 56.920 56.400 -0.003 0.000 0.896 55 E CB 1.247 30.944 29.700 -0.004 0.000 0.982 55 E HN 0.350 nan 8.360 nan 0.000 0.424 56 G N 4.206 112.993 108.800 -0.021 0.000 2.433 56 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 56 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 56 G C 0.778 175.676 174.900 -0.002 0.000 1.186 56 G CA 0.447 45.524 45.100 -0.038 0.000 0.779 56 G HN 0.383 nan 8.290 nan 0.000 0.543 57 N N 0.678 119.372 118.700 -0.010 0.000 2.379 57 N HA 0.206 4.946 4.740 -0.000 0.000 0.260 57 N C 0.183 175.682 175.510 -0.020 0.000 1.254 57 N CA -0.164 52.874 53.050 -0.020 0.000 0.958 57 N CB 0.962 39.430 38.487 -0.032 0.000 1.208 57 N HN 0.128 nan 8.380 nan 0.000 0.532 58 D N -0.908 119.468 120.400 -0.040 0.000 2.423 58 D HA 0.265 4.905 4.640 -0.000 0.000 0.208 58 D C 0.013 176.311 176.300 -0.003 0.000 1.068 58 D CA 0.278 54.263 54.000 -0.025 0.000 0.860 58 D CB 0.852 41.621 40.800 -0.051 0.000 0.992 58 D HN 0.482 nan 8.370 nan 0.000 0.504 59 A N 0.294 123.129 122.820 0.025 0.000 2.602 59 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 59 A C -1.690 175.976 177.584 0.136 0.000 1.114 59 A CA -0.650 51.420 52.037 0.056 0.000 0.683 59 A CB 2.287 21.301 19.000 0.024 0.000 1.281 59 A HN -0.042 nan 8.150 nan 0.000 0.416 60 V N 0.888 120.880 119.914 0.130 0.000 3.048 60 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 60 V C -1.763 174.417 176.094 0.144 0.000 1.214 60 V CA -0.303 62.101 62.300 0.173 0.000 0.984 60 V CB 2.251 34.120 31.823 0.078 0.000 1.054 60 V HN 1.301 nan 8.190 nan 0.000 0.430 61 D N 2.761 123.283 120.400 0.204 0.000 2.466 61 D HA 0.265 4.905 4.640 -0.000 0.000 0.262 61 D C 0.727 177.070 176.300 0.072 0.000 1.177 61 D CA -0.342 53.731 54.000 0.122 0.000 1.035 61 D CB 0.443 41.344 40.800 0.170 0.000 1.105 61 D HN 0.517 nan 8.370 nan 0.000 0.551 62 N N -1.034 117.693 118.700 0.045 0.000 2.519 62 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 62 N C 0.642 176.170 175.510 0.031 0.000 1.062 62 N CA 0.570 53.636 53.050 0.027 0.000 0.910 62 N CB -0.034 38.462 38.487 0.016 0.000 0.958 62 N HN 0.497 nan 8.380 nan 0.000 0.445 63 A N -0.043 122.805 122.820 0.046 0.000 2.465 63 A HA 0.458 4.778 4.320 -0.000 0.000 0.255 63 A C 1.402 179.004 177.584 0.030 0.000 1.274 63 A CA 0.293 52.352 52.037 0.036 0.000 0.920 63 A CB 0.019 19.044 19.000 0.041 0.000 1.033 63 A HN 0.240 nan 8.150 nan 0.000 0.516 64 G N -0.698 108.123 108.800 0.035 0.000 2.179 64 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 64 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 64 G C 0.253 175.158 174.900 0.008 0.000 0.977 64 G CA 0.512 45.624 45.100 0.020 0.000 0.641 64 G HN 0.865 nan 8.290 nan 0.000 0.533 65 Q N 1.327 121.138 119.800 0.020 0.000 2.286 65 Q HA 0.576 4.916 4.340 -0.000 0.000 0.257 65 Q C 0.355 176.296 176.000 -0.099 0.000 0.941 65 Q CA 0.009 55.769 55.803 -0.073 0.000 0.912 65 Q CB 0.424 29.111 28.738 -0.086 0.000 1.192 65 Q HN 0.569 nan 8.270 nan 0.000 0.410 66 E N 2.733 122.804 120.200 -0.215 0.000 2.250 66 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 66 E C -1.014 175.346 176.600 -0.399 0.000 1.033 66 E CA -0.676 55.643 56.400 -0.135 0.000 0.888 66 E CB 1.096 30.755 29.700 -0.068 0.000 1.151 66 E HN 0.549 nan 8.360 nan 0.000 0.412 67 Y N -0.332 119.934 120.300 -0.057 0.000 2.562 67 Y HA 0.241 4.791 4.550 -0.000 0.000 0.345 67 Y C -0.006 175.762 175.900 -0.220 0.000 1.045 67 Y CA -1.046 56.993 58.100 -0.102 0.000 1.028 67 Y CB 1.557 39.972 38.460 -0.075 0.000 1.297 67 Y HN 0.289 nan 8.280 nan 0.000 0.463 68 E N 1.929 121.968 120.200 -0.268 0.000 2.231 68 E HA 0.432 4.782 4.350 -0.000 0.000 0.277 68 E C -1.317 175.009 176.600 -0.456 0.000 0.999 68 E CA -0.515 55.508 56.400 -0.627 0.000 0.827 68 E CB 1.846 30.524 29.700 -1.703 0.000 1.101 68 E HN 0.583 nan 8.360 nan 0.000 0.393 69 L N 4.009 125.016 121.223 -0.359 0.000 2.345 69 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 69 L C -0.429 176.326 176.870 -0.192 0.000 0.999 69 L CA -0.553 54.146 54.840 -0.234 0.000 0.849 69 L CB 0.739 42.732 42.059 -0.110 0.000 1.220 69 L HN 0.075 nan 8.230 nan 0.000 0.422 70 K N 2.115 122.374 120.400 -0.236 0.000 2.221 70 K HA 0.806 5.126 4.320 -0.000 0.000 0.243 70 K C -0.680 176.066 176.600 0.244 0.000 0.968 70 K CA -0.579 55.705 56.287 -0.005 0.000 0.846 70 K CB 2.254 34.728 32.500 -0.044 0.000 1.141 70 K HN 0.575 nan 8.250 nan 0.000 0.434 71 S N -0.012 116.016 115.700 0.547 0.000 2.567 71 S HA 0.785 5.255 4.470 -0.000 0.000 0.270 71 S C -0.560 174.359 174.600 0.532 0.000 1.152 71 S CA -1.022 57.601 58.200 0.705 0.000 0.835 71 S CB 1.043 64.601 63.200 0.597 0.000 1.115 71 S HN 0.617 nan 8.310 nan 0.000 0.459 72 I N -1.534 119.280 120.570 0.407 0.000 3.093 72 I HA 0.631 4.800 4.170 -0.000 0.000 0.308 72 I C -1.395 174.858 176.117 0.226 0.000 1.303 72 I CA -1.014 60.352 61.300 0.110 0.000 0.975 72 I CB 2.233 40.048 38.000 -0.308 0.000 1.286 72 I HN 0.811 nan 8.210 nan 0.000 0.459 73 N N 2.059 120.825 118.700 0.110 0.000 2.446 73 N HA 0.457 5.197 4.740 -0.000 0.000 0.265 73 N C 0.464 176.003 175.510 0.049 0.000 0.975 73 N CA -0.838 52.286 53.050 0.124 0.000 0.928 73 N CB 1.473 39.998 38.487 0.062 0.000 1.160 73 N HN 0.730 nan 8.380 nan 0.000 0.495 74 I N 0.761 121.362 120.570 0.053 0.000 3.291 74 I HA 0.052 4.222 4.170 -0.000 0.000 0.279 74 I C 1.017 177.142 176.117 0.014 0.000 1.294 74 I CA 0.476 61.780 61.300 0.006 0.000 1.428 74 I CB -0.205 37.797 38.000 0.004 0.000 1.070 74 I HN 0.421 nan 8.210 nan 0.000 0.478 75 D N 1.427 121.846 120.400 0.032 0.000 2.350 75 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 75 D C 1.821 178.129 176.300 0.014 0.000 0.968 75 D CA 1.460 55.475 54.000 0.025 0.000 0.894 75 D CB 0.274 41.093 40.800 0.032 0.000 0.909 75 D HN 0.623 nan 8.370 nan 0.000 0.520 76 L N -4.192 117.037 121.223 0.009 0.000 3.128 76 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 76 L C 0.290 177.157 176.870 -0.004 0.000 1.171 76 L CA -0.062 54.781 54.840 0.005 0.000 1.008 76 L CB 1.058 43.123 42.059 0.008 0.000 1.442 76 L HN -0.243 nan 8.230 nan 0.000 0.584 77 T N -0.929 113.613 114.554 -0.020 0.000 2.821 77 T HA 0.513 4.863 4.350 -0.000 0.000 0.306 77 T C -0.546 174.110 174.700 -0.074 0.000 1.313 77 T CA -0.467 61.611 62.100 -0.036 0.000 1.012 77 T CB 1.518 70.365 68.868 -0.035 0.000 1.298 77 T HN 0.050 nan 8.240 nan 0.000 0.502 78 K N 0.860 121.215 120.400 -0.075 0.000 2.438 78 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 78 K C 0.596 177.120 176.600 -0.126 0.000 1.081 78 K CA -0.087 56.140 56.287 -0.100 0.000 1.053 78 K CB 1.180 33.653 32.500 -0.045 0.000 0.908 78 K HN 0.657 nan 8.250 nan 0.000 0.556 79 G N 0.553 109.286 108.800 -0.112 0.000 2.452 79 G HA2 0.566 4.526 3.960 -0.000 0.000 0.324 79 G HA3 0.566 4.526 3.960 -0.000 0.000 0.324 79 G C -1.202 173.659 174.900 -0.065 0.000 1.214 79 G CA -0.454 44.617 45.100 -0.048 0.000 0.947 79 G HN -0.096 nan 8.290 nan 0.000 0.478 80 F N 1.309 121.321 119.950 0.103 0.000 2.410 80 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 80 F C 1.227 177.134 175.800 0.179 0.000 1.106 80 F CA -0.023 58.093 58.000 0.194 0.000 1.163 80 F CB 1.699 40.912 39.000 0.354 0.000 1.129 80 F HN 0.259 nan 8.300 nan 0.000 0.516 81 S N 1.126 117.026 115.700 0.334 0.000 2.585 81 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 81 S C 0.949 175.703 174.600 0.257 0.000 1.339 81 S CA 0.057 58.370 58.200 0.188 0.000 1.028 81 S CB 1.222 64.479 63.200 0.095 0.000 0.906 81 S HN 0.849 nan 8.310 nan 0.000 0.528 82 T N -1.468 113.188 114.554 0.170 0.000 3.330 82 T HA 0.255 4.605 4.350 -0.000 0.000 0.240 82 T C -0.020 174.874 174.700 0.323 0.000 0.988 82 T CA -0.113 62.163 62.100 0.292 0.000 1.253 82 T CB -0.004 69.019 68.868 0.259 0.000 1.163 82 T HN 0.673 nan 8.240 nan 0.000 0.382 83 H N 0.619 119.716 119.070 0.045 0.000 3.129 83 H HA 0.285 4.841 4.556 -0.000 0.000 0.342 83 H C -1.265 173.985 175.328 -0.131 0.000 1.092 83 H CA -0.543 55.525 56.048 0.033 0.000 1.310 83 H CB 1.480 31.351 29.762 0.183 0.000 1.932 83 H HN 0.325 nan 8.280 nan 0.000 0.507 84 H N 3.319 122.098 119.070 -0.485 0.000 2.690 84 H HA 0.054 4.610 4.556 -0.000 0.000 0.365 84 H C 0.357 175.359 175.328 -0.544 0.000 1.142 84 H CA 0.817 56.514 56.048 -0.584 0.000 1.417 84 H CB 0.576 29.841 29.762 -0.828 0.000 1.446 84 H HN 0.750 nan 8.280 nan 0.000 0.599 85 H N -0.825 118.318 119.070 0.122 0.000 2.604 85 H HA -0.222 4.333 4.556 -0.000 0.000 0.321 85 H C 0.396 175.826 175.328 0.169 0.000 1.132 85 H CA 0.482 56.600 56.048 0.116 0.000 1.129 85 H CB -2.007 27.801 29.762 0.076 0.000 1.526 85 H HN 0.462 nan 8.280 nan 0.000 0.415 86 M N 2.294 122.012 119.600 0.197 0.000 2.217 86 M HA 0.197 4.677 4.480 -0.000 0.000 0.352 86 M C 0.398 176.760 176.300 0.103 0.000 1.376 86 M CA 0.219 55.610 55.300 0.152 0.000 1.107 86 M CB 0.424 33.016 32.600 -0.014 0.000 1.723 86 M HN 0.493 nan 8.290 nan 0.000 0.461 87 N N 5.065 123.733 118.700 -0.054 0.000 2.761 87 N HA 0.672 5.412 4.740 -0.000 0.000 0.283 87 N C -2.765 172.472 175.510 -0.454 0.000 1.377 87 N CA -1.482 51.341 53.050 -0.378 0.000 0.791 87 N CB 0.650 38.957 38.487 -0.301 0.000 1.540 87 N HN 0.327 nan 8.380 nan 0.000 0.539 88 P HA -0.050 nan 4.420 nan 0.000 0.226 88 P C 0.742 177.867 177.300 -0.291 0.000 1.153 88 P CA 0.624 63.491 63.100 -0.389 0.000 0.777 88 P CB 0.255 31.732 31.700 -0.372 0.000 0.794 89 V N 0.398 120.124 119.914 -0.314 0.000 2.407 89 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 89 V C 2.682 178.597 176.094 -0.298 0.000 1.041 89 V CA 1.128 63.280 62.300 -0.246 0.000 1.040 89 V CB -0.831 30.870 31.823 -0.204 0.000 0.671 89 V HN -0.026 nan 8.190 nan 0.000 0.455 90 I N 0.080 120.429 120.570 -0.368 0.000 2.163 90 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 90 I C 2.473 178.223 176.117 -0.612 0.000 1.085 90 I CA 1.710 62.643 61.300 -0.611 0.000 1.347 90 I CB -0.941 36.679 38.000 -0.632 0.000 1.044 90 I HN 0.212 nan 8.210 nan 0.000 0.408 91 I N 1.432 121.816 120.570 -0.311 0.000 2.099 91 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 91 I C 2.882 178.845 176.117 -0.256 0.000 1.066 91 I CA 1.744 62.947 61.300 -0.161 0.000 1.324 91 I CB -1.795 36.169 38.000 -0.060 0.000 1.037 91 I HN 0.138 nan 8.210 nan 0.000 0.401 92 A N 0.856 123.541 122.820 -0.225 0.000 1.958 92 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 92 A C 2.313 179.809 177.584 -0.148 0.000 1.178 92 A CA 1.969 53.901 52.037 -0.175 0.000 0.642 92 A CB -0.573 18.338 19.000 -0.148 0.000 0.816 92 A HN 0.481 nan 8.150 nan 0.000 0.453 93 K N -1.626 118.655 120.400 -0.198 0.000 2.103 93 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 93 K C 1.721 178.330 176.600 0.015 0.000 1.052 93 K CA 1.070 57.273 56.287 -0.141 0.000 0.945 93 K CB -0.345 32.013 32.500 -0.237 0.000 0.722 93 K HN 0.417 nan 8.250 nan 0.000 0.443 94 F N 2.440 122.331 119.950 -0.097 0.000 2.095 94 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 94 F C 2.174 178.064 175.800 0.150 0.000 1.104 94 F CA 1.288 59.326 58.000 0.063 0.000 1.232 94 F CB -0.740 38.389 39.000 0.216 0.000 0.987 94 F HN 0.070 nan 8.300 nan 0.000 0.475 95 R N 0.400 120.921 120.500 0.036 0.000 2.357 95 R HA -0.117 4.223 4.340 -0.000 0.000 0.202 95 R C 1.596 178.005 176.300 0.182 0.000 1.047 95 R CA 0.871 57.046 56.100 0.126 0.000 1.034 95 R CB -0.742 29.515 30.300 -0.072 0.000 0.875 95 R HN 0.405 nan 8.270 nan 0.000 0.473 96 Q N 1.377 121.261 119.800 0.141 0.000 2.402 96 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 96 Q C 0.198 176.248 176.000 0.084 0.000 0.919 96 Q CA 0.295 56.149 55.803 0.086 0.000 0.923 96 Q CB 0.786 29.544 28.738 0.033 0.000 1.048 96 Q HN 0.329 nan 8.270 nan 0.000 0.515 97 V N -2.123 117.875 119.914 0.141 0.000 2.960 97 V HA 0.703 4.823 4.120 -0.000 0.000 0.315 97 V C -2.856 173.365 176.094 0.212 0.000 1.087 97 V CA -2.930 59.408 62.300 0.065 0.000 0.982 97 V CB 1.574 33.373 31.823 -0.041 0.000 1.039 97 V HN -0.072 nan 8.190 nan 0.000 0.437 98 P HA 0.336 nan 4.420 nan 0.000 0.274 98 P C -1.523 176.036 177.300 0.430 0.000 1.237 98 P CA 0.130 63.394 63.100 0.273 0.000 0.793 98 P CB 0.337 32.142 31.700 0.176 0.000 0.977 99 W N 1.928 123.272 121.300 0.074 0.000 2.689 99 W HA 0.579 5.239 4.660 0.000 0.000 0.340 99 W C -0.339 176.085 176.519 -0.157 0.000 1.060 99 W CA -0.318 56.943 57.345 -0.141 0.000 1.218 99 W CB 0.824 30.061 29.460 -0.372 0.000 1.410 99 W HN 0.182 nan 8.180 nan 0.000 0.528 100 I N 0.781 121.294 120.570 -0.094 0.000 2.465 100 I HA 0.679 4.849 4.170 -0.000 0.000 0.291 100 I C -1.694 174.262 176.117 -0.267 0.000 1.014 100 I CA -0.802 60.466 61.300 -0.052 0.000 1.093 100 I CB 1.040 39.005 38.000 -0.058 0.000 1.267 100 I HN 0.168 nan 8.210 nan 0.000 0.431 101 F N 5.649 125.597 119.950 -0.004 0.000 2.444 101 F HA 0.801 5.328 4.527 -0.000 0.000 0.342 101 F C 0.467 176.306 175.800 0.065 0.000 1.121 101 F CA -0.632 57.289 58.000 -0.132 0.000 0.997 101 F CB 2.085 40.808 39.000 -0.462 0.000 1.130 101 F HN 0.692 nan 8.300 nan 0.000 0.454 102 A N 5.066 128.057 122.820 0.286 0.000 2.288 102 A HA 0.787 5.107 4.320 -0.000 0.000 0.320 102 A C -0.659 177.028 177.584 0.171 0.000 1.217 102 A CA -0.552 51.533 52.037 0.079 0.000 0.840 102 A CB 0.319 19.269 19.000 -0.082 0.000 1.179 102 A HN 0.761 nan 8.150 nan 0.000 0.504 103 I N 3.338 123.916 120.570 0.015 0.000 2.354 103 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 103 I C -1.140 174.939 176.117 -0.063 0.000 1.007 103 I CA -0.297 61.066 61.300 0.104 0.000 1.167 103 I CB 0.722 38.848 38.000 0.210 0.000 1.320 103 I HN 0.643 nan 8.210 nan 0.000 0.458 104 Y N 4.914 125.293 120.300 0.132 0.000 2.567 104 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 104 Y C 0.336 176.276 175.900 0.066 0.000 1.106 104 Y CA -1.119 57.039 58.100 0.097 0.000 1.157 104 Y CB 1.173 39.683 38.460 0.083 0.000 1.277 104 Y HN 0.300 nan 8.280 nan 0.000 0.490 105 R N 1.451 122.091 120.500 0.232 0.000 2.272 105 R HA 0.411 4.751 4.340 -0.000 0.000 0.323 105 R C 0.521 176.896 176.300 0.125 0.000 1.002 105 R CA 0.084 56.265 56.100 0.135 0.000 0.900 105 R CB 0.601 30.960 30.300 0.099 0.000 1.151 105 R HN 1.018 nan 8.270 nan 0.000 0.507 106 G N 3.121 111.978 108.800 0.096 0.000 2.565 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.295 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.295 106 G C 0.751 175.680 174.900 0.047 0.000 1.165 106 G CA 0.481 45.615 45.100 0.057 0.000 0.977 106 G HN 0.640 nan 8.290 nan 0.000 0.546 107 I N -0.271 120.324 120.570 0.041 0.000 3.941 107 I HA 0.708 4.878 4.170 -0.000 0.000 0.321 107 I C 1.404 177.596 176.117 0.126 0.000 1.284 107 I CA 0.748 62.049 61.300 0.002 0.000 1.226 107 I CB 0.131 38.128 38.000 -0.005 0.000 1.045 107 I HN 0.896 nan 8.210 nan 0.000 0.420 108 A N 2.207 125.131 122.820 0.173 0.000 2.454 108 A HA 0.377 4.697 4.320 -0.000 0.000 0.260 108 A C -0.186 177.599 177.584 0.335 0.000 1.106 108 A CA -0.292 51.869 52.037 0.207 0.000 0.780 108 A CB -0.038 19.040 19.000 0.131 0.000 1.044 108 A HN 0.392 nan 8.150 nan 0.000 0.498 109 I N 2.335 123.083 120.570 0.297 0.000 2.452 109 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 109 I C 0.822 177.003 176.117 0.107 0.000 1.079 109 I CA 0.418 61.763 61.300 0.074 0.000 1.387 109 I CB 0.444 38.416 38.000 -0.047 0.000 1.404 109 I HN 0.751 nan 8.210 nan 0.000 0.522 110 E N 6.345 126.586 120.200 0.067 0.000 2.201 110 E HA 0.401 4.751 4.350 -0.000 0.000 0.193 110 E C 0.019 176.709 176.600 0.149 0.000 0.957 110 E CA 0.552 57.023 56.400 0.118 0.000 0.858 110 E CB 0.245 30.005 29.700 0.100 0.000 0.816 110 E HN 0.650 nan 8.360 nan 0.000 0.475 111 A N 0.442 123.349 122.820 0.144 0.000 2.597 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 111 A C -1.484 176.198 177.584 0.163 0.000 1.057 111 A CA -0.664 51.481 52.037 0.181 0.000 0.674 111 A CB 0.949 20.060 19.000 0.185 0.000 1.278 111 A HN 0.035 nan 8.150 nan 0.000 0.416 112 I N 0.821 121.460 120.570 0.116 0.000 2.499 112 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 112 I C -1.537 174.584 176.117 0.007 0.000 1.048 112 I CA -0.405 60.959 61.300 0.107 0.000 1.062 112 I CB 1.884 39.908 38.000 0.041 0.000 1.238 112 I HN 0.674 nan 8.210 nan 0.000 0.426 113 Y N 4.191 124.580 120.300 0.148 0.000 2.509 113 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 113 Y C -0.001 176.027 175.900 0.214 0.000 1.038 113 Y CA -0.785 57.403 58.100 0.146 0.000 1.089 113 Y CB 2.025 40.546 38.460 0.102 0.000 1.241 113 Y HN 0.426 nan 8.280 nan 0.000 0.468 114 R N 3.552 124.246 120.500 0.323 0.000 2.439 114 R HA 0.577 4.917 4.340 -0.000 0.000 0.310 114 R C -2.073 174.411 176.300 0.305 0.000 0.955 114 R CA -0.432 55.845 56.100 0.295 0.000 0.853 114 R CB 0.736 31.151 30.300 0.192 0.000 1.171 114 R HN 0.777 nan 8.270 nan 0.000 0.449 115 L N 4.012 125.453 121.223 0.364 0.000 2.307 115 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 115 L C 0.200 177.207 176.870 0.228 0.000 1.023 115 L CA -0.934 54.063 54.840 0.263 0.000 0.810 115 L CB 1.857 44.072 42.059 0.261 0.000 1.231 115 L HN 0.603 nan 8.230 nan 0.000 0.423 116 E N 3.634 123.930 120.200 0.161 0.000 2.392 116 E HA 0.119 4.469 4.350 -0.000 0.000 0.256 116 E C -1.630 175.054 176.600 0.139 0.000 1.145 116 E CA -1.883 54.605 56.400 0.147 0.000 0.929 116 E CB 0.497 30.261 29.700 0.106 0.000 0.998 116 E HN 0.324 nan 8.360 nan 0.000 0.442 117 P HA -0.236 nan 4.420 nan 0.000 0.215 117 P C 1.263 178.649 177.300 0.143 0.000 1.157 117 P CA 2.308 65.523 63.100 0.191 0.000 0.874 117 P CB 0.101 31.902 31.700 0.169 0.000 0.790 118 K N -0.506 119.953 120.400 0.097 0.000 2.147 118 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 118 K C 1.100 177.712 176.600 0.019 0.000 1.049 118 K CA 1.786 58.111 56.287 0.065 0.000 0.936 118 K CB -0.949 31.579 32.500 0.048 0.000 0.722 118 K HN 0.076 nan 8.250 nan 0.000 0.446 119 D N 1.024 121.431 120.400 0.013 0.000 2.384 119 D HA -0.078 4.561 4.640 -0.000 0.000 0.222 119 D C 1.565 177.840 176.300 -0.041 0.000 0.976 119 D CA 0.789 54.771 54.000 -0.030 0.000 0.915 119 D CB 0.136 40.942 40.800 0.010 0.000 0.896 119 D HN 0.326 nan 8.370 nan 0.000 0.523 120 L N -0.003 121.132 121.223 -0.146 0.000 2.664 120 L HA 0.047 4.387 4.340 -0.000 0.000 0.233 120 L C 1.962 178.526 176.870 -0.511 0.000 1.113 120 L CA -0.050 54.520 54.840 -0.450 0.000 0.896 120 L CB 0.461 41.990 42.059 -0.882 0.000 1.163 120 L HN -0.238 nan 8.230 nan 0.000 0.497 121 E N 0.977 121.084 120.200 -0.156 0.000 2.136 121 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 121 E C 1.834 178.378 176.600 -0.093 0.000 1.019 121 E CA 1.859 58.250 56.400 -0.015 0.000 0.819 121 E CB -0.295 29.431 29.700 0.044 0.000 0.739 121 E HN 0.401 nan 8.360 nan 0.000 0.458 122 F N -0.451 119.343 119.950 -0.261 0.000 2.095 122 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 122 F C 1.887 177.323 175.800 -0.606 0.000 1.104 122 F CA 1.761 59.543 58.000 -0.363 0.000 1.232 122 F CB -0.677 38.112 39.000 -0.352 0.000 0.987 122 F HN 0.102 nan 8.300 nan 0.000 0.475 123 Y N -1.396 118.395 120.300 -0.847 0.000 2.263 123 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 123 Y C 2.307 177.507 175.900 -1.166 0.000 1.130 123 Y CA 1.579 58.858 58.100 -1.367 0.000 1.179 123 Y CB -0.923 36.494 38.460 -1.738 0.000 0.998 123 Y HN 0.053 nan 8.280 nan 0.000 0.532 124 Y N 0.376 120.398 120.300 -0.463 0.000 2.145 124 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 124 Y C 2.194 178.037 175.900 -0.095 0.000 1.145 124 Y CA 0.938 58.993 58.100 -0.075 0.000 1.148 124 Y CB -1.057 37.427 38.460 0.040 0.000 0.981 124 Y HN 0.152 nan 8.280 nan 0.000 0.507 125 D N 0.105 120.469 120.400 -0.058 0.000 2.104 125 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 125 D C 2.163 178.366 176.300 -0.161 0.000 0.994 125 D CA 1.648 55.587 54.000 -0.102 0.000 0.830 125 D CB -0.372 40.336 40.800 -0.152 0.000 0.959 125 D HN 0.348 nan 8.370 nan 0.000 0.452 126 K N 0.097 120.240 120.400 -0.429 0.000 2.032 126 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 126 K C 2.122 178.711 176.600 -0.018 0.000 1.048 126 K CA 1.304 57.353 56.287 -0.397 0.000 0.927 126 K CB -0.215 31.781 32.500 -0.840 0.000 0.712 126 K HN 0.096 nan 8.250 nan 0.000 0.441 127 W N 2.030 123.318 121.300 -0.020 0.000 2.350 127 W HA -0.104 4.556 4.660 -0.000 0.000 0.289 127 W C 1.840 178.458 176.519 0.165 0.000 1.215 127 W CA 0.880 58.291 57.345 0.109 0.000 1.236 127 W CB -0.595 28.973 29.460 0.181 0.000 1.130 127 W HN 0.348 nan 8.180 nan 0.000 0.541 128 E N -0.056 120.351 120.200 0.346 0.000 2.047 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 128 E C 2.242 179.074 176.600 0.386 0.000 0.987 128 E CA 0.861 57.454 56.400 0.322 0.000 0.799 128 E CB -0.229 29.563 29.700 0.154 0.000 0.752 128 E HN 0.127 nan 8.360 nan 0.000 0.449 129 R N 1.230 121.873 120.500 0.239 0.000 2.096 129 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 129 R C 2.088 178.549 176.300 0.267 0.000 1.139 129 R CA 0.957 57.185 56.100 0.214 0.000 0.952 129 R CB -0.601 29.760 30.300 0.101 0.000 0.854 129 R HN 0.097 nan 8.270 nan 0.000 0.436 130 K N -0.713 119.848 120.400 0.268 0.000 2.574 130 K HA -0.152 4.168 4.320 -0.000 0.000 0.193 130 K C 1.271 178.042 176.600 0.285 0.000 1.035 130 K CA 0.541 56.974 56.287 0.243 0.000 0.982 130 K CB 0.038 32.685 32.500 0.245 0.000 0.795 130 K HN 0.179 nan 8.250 nan 0.000 0.491 131 W N -1.155 120.252 121.300 0.179 0.000 3.008 131 W HA 0.069 4.729 4.660 -0.000 0.000 0.259 131 W C 1.226 177.794 176.519 0.081 0.000 1.045 131 W CA 0.418 57.827 57.345 0.107 0.000 1.814 131 W CB -0.018 29.515 29.460 0.121 0.000 1.089 131 W HN -0.063 nan 8.180 nan 0.000 0.606 132 Y N -0.320 120.246 120.300 0.443 0.000 2.243 132 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 132 Y C 2.851 178.845 175.900 0.156 0.000 1.124 132 Y CA 1.909 60.219 58.100 0.350 0.000 1.159 132 Y CB -1.196 37.476 38.460 0.354 0.000 1.008 132 Y HN -0.119 nan 8.280 nan 0.000 0.527 133 S N -0.371 115.496 115.700 0.279 0.000 2.423 133 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 133 S C 1.854 176.500 174.600 0.077 0.000 1.014 133 S CA 1.267 59.555 58.200 0.147 0.000 0.965 133 S CB -0.482 62.792 63.200 0.124 0.000 0.785 133 S HN 0.500 nan 8.310 nan 0.000 0.495 134 D N -0.180 120.262 120.400 0.069 0.000 2.392 134 D HA 0.049 4.689 4.640 -0.000 0.000 0.228 134 D C 1.364 177.611 176.300 -0.088 0.000 1.003 134 D CA 1.037 55.031 54.000 -0.011 0.000 0.917 134 D CB -0.134 40.652 40.800 -0.023 0.000 0.890 134 D HN 0.601 nan 8.370 nan 0.000 0.532 135 G N -0.098 108.656 108.800 -0.076 0.000 3.922 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.208 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.208 135 G C 0.299 175.041 174.900 -0.264 0.000 1.491 135 G CA 0.168 45.174 45.100 -0.156 0.000 1.017 135 G HN 0.579 nan 8.290 nan 0.000 0.603 136 H N -0.682 118.056 119.070 -0.553 0.000 2.917 136 H HA 0.484 5.040 4.556 -0.000 0.000 0.272 136 H C -1.052 173.639 175.328 -1.062 0.000 1.228 136 H CA -0.259 55.104 56.048 -1.142 0.000 1.614 136 H CB 1.544 30.813 29.762 -0.822 0.000 1.959 136 H HN 0.693 nan 8.280 nan 0.000 0.500 137 K N 3.112 122.595 120.400 -1.528 0.000 3.136 137 K HA -0.025 4.294 4.320 -0.000 0.000 0.392 137 K C -1.805 174.452 176.600 -0.573 0.000 1.300 137 K CA -0.633 55.220 56.287 -0.724 0.000 1.021 137 K CB 0.689 32.967 32.500 -0.370 0.000 1.235 137 K HN 0.537 nan 8.250 nan 0.000 0.439 138 D N 2.676 123.105 120.400 0.049 0.000 2.319 138 D HA 0.111 4.751 4.640 -0.000 0.000 0.235 138 D C 0.324 176.773 176.300 0.248 0.000 1.304 138 D CA 0.569 54.814 54.000 0.408 0.000 0.894 138 D CB 0.468 41.462 40.800 0.323 0.000 1.183 138 D HN 0.389 nan 8.370 nan 0.000 0.472 139 I N 1.185 121.910 120.570 0.258 0.000 2.418 139 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 139 I C 0.068 176.230 176.117 0.076 0.000 1.008 139 I CA -0.739 60.644 61.300 0.138 0.000 1.104 139 I CB 1.403 39.460 38.000 0.095 0.000 1.264 139 I HN 0.088 nan 8.210 nan 0.000 0.438 140 N N 5.843 124.585 118.700 0.071 0.000 2.605 140 N HA 0.042 4.782 4.740 -0.000 0.000 0.258 140 N C 0.126 175.627 175.510 -0.015 0.000 1.156 140 N CA 0.400 53.489 53.050 0.066 0.000 1.008 140 N CB -0.175 38.381 38.487 0.115 0.000 1.354 140 N HN 0.551 nan 8.380 nan 0.000 0.509 141 N N 1.315 119.941 118.700 -0.122 0.000 2.726 141 N HA -0.118 4.622 4.740 -0.000 0.000 0.253 141 N C -2.543 172.895 175.510 -0.120 0.000 1.059 141 N CA 0.178 53.102 53.050 -0.209 0.000 0.701 141 N CB -0.419 37.829 38.487 -0.398 0.000 0.899 141 N HN 0.447 nan 8.380 nan 0.000 0.548 142 P HA 0.088 nan 4.420 nan 0.000 0.271 142 P C -0.422 176.952 177.300 0.123 0.000 1.233 142 P CA 0.312 63.406 63.100 -0.010 0.000 0.789 142 P CB 0.653 32.280 31.700 -0.122 0.000 0.951 143 K N 1.199 121.757 120.400 0.263 0.000 2.221 143 K HA 0.595 4.915 4.320 -0.000 0.000 0.243 143 K C -0.071 176.672 176.600 0.239 0.000 0.968 143 K CA -0.928 55.503 56.287 0.240 0.000 0.846 143 K CB 1.578 34.171 32.500 0.154 0.000 1.141 143 K HN 0.446 nan 8.250 nan 0.000 0.434 144 I N 2.939 123.586 120.570 0.128 0.000 2.382 144 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 144 I C -2.362 173.751 176.117 -0.007 0.000 1.007 144 I CA -2.507 58.670 61.300 -0.205 0.000 1.142 144 I CB 1.791 39.652 38.000 -0.231 0.000 1.289 144 I HN 0.122 nan 8.210 nan 0.000 0.453 145 P HA -0.005 nan 4.420 nan 0.000 0.263 145 P C 1.100 178.427 177.300 0.046 0.000 1.195 145 P CA -0.053 63.068 63.100 0.034 0.000 0.762 145 P CB 0.724 32.477 31.700 0.088 0.000 0.799 146 V N 4.108 124.031 119.914 0.015 0.000 2.392 146 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 146 V C 2.355 178.407 176.094 -0.070 0.000 1.059 146 V CA 2.022 64.328 62.300 0.011 0.000 1.051 146 V CB -1.085 30.706 31.823 -0.055 0.000 0.658 146 V HN 0.630 nan 8.190 nan 0.000 0.455 147 K N -0.333 120.044 120.400 -0.039 0.000 2.020 147 K HA -0.280 4.039 4.320 -0.000 0.000 0.212 147 K C 2.252 178.801 176.600 -0.084 0.000 1.050 147 K CA 2.254 58.504 56.287 -0.062 0.000 0.929 147 K CB -0.476 32.016 32.500 -0.014 0.000 0.714 147 K HN 0.513 nan 8.250 nan 0.000 0.443 148 Y N 0.853 121.084 120.300 -0.115 0.000 2.165 148 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 148 Y C 1.874 177.679 175.900 -0.159 0.000 1.155 148 Y CA 1.651 59.712 58.100 -0.065 0.000 1.164 148 Y CB -0.350 38.114 38.460 0.008 0.000 0.978 148 Y HN -0.109 nan 8.280 nan 0.000 0.513 149 V N 0.573 120.404 119.914 -0.139 0.000 2.287 149 V HA -0.397 3.723 4.120 -0.000 0.000 0.248 149 V C 2.394 178.147 176.094 -0.568 0.000 1.053 149 V CA 2.463 64.499 62.300 -0.441 0.000 1.027 149 V CB -0.600 30.788 31.823 -0.726 0.000 0.646 149 V HN 0.510 nan 8.190 nan 0.000 0.447 150 M N -0.687 118.537 119.600 -0.626 0.000 2.229 150 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 150 M C 2.199 178.273 176.300 -0.377 0.000 1.063 150 M CA 1.774 56.651 55.300 -0.705 0.000 1.114 150 M CB -0.312 31.999 32.600 -0.481 0.000 1.387 150 M HN 0.326 nan 8.290 nan 0.000 0.420 151 E N -0.106 119.836 120.200 -0.430 0.000 2.107 151 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 151 E C 1.550 177.719 176.600 -0.719 0.000 0.982 151 E CA 1.365 57.429 56.400 -0.558 0.000 0.809 151 E CB 0.104 29.378 29.700 -0.711 0.000 0.756 151 E HN 0.529 nan 8.360 nan 0.000 0.459 152 H N -1.490 117.332 119.070 -0.413 0.000 2.874 152 H HA 0.335 4.891 4.556 -0.000 0.000 0.264 152 H C 0.696 175.933 175.328 -0.153 0.000 1.007 152 H CA 0.530 56.378 56.048 -0.334 0.000 1.207 152 H CB 0.600 30.035 29.762 -0.544 0.000 1.487 152 H HN 0.130 nan 8.280 nan 0.000 0.505 153 G N 0.584 109.386 108.800 0.003 0.000 2.522 153 G HA2 0.305 4.265 3.960 -0.000 0.000 0.304 153 G HA3 0.305 4.265 3.960 -0.000 0.000 0.304 153 G C -0.315 174.720 174.900 0.226 0.000 1.210 153 G CA -0.295 44.903 45.100 0.162 0.000 0.960 153 G HN 0.157 nan 8.290 nan 0.000 0.497 154 T N -1.638 113.035 114.554 0.197 0.000 2.779 154 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 154 T C -0.060 174.643 174.700 0.004 0.000 0.987 154 T CA -0.758 61.401 62.100 0.098 0.000 0.966 154 T CB 1.106 70.010 68.868 0.060 0.000 0.933 154 T HN 0.531 nan 8.240 nan 0.000 0.442 155 K N 5.164 125.447 120.400 -0.195 0.000 2.363 155 K HA 0.257 4.577 4.320 -0.000 0.000 0.289 155 K C 1.235 177.681 176.600 -0.256 0.000 1.063 155 K CA -0.368 55.582 56.287 -0.561 0.000 0.967 155 K CB -0.002 32.106 32.500 -0.653 0.000 0.987 155 K HN 0.797 nan 8.250 nan 0.000 0.473 156 I N 1.753 122.220 120.570 -0.172 0.000 3.883 156 I HA 0.253 4.423 4.170 -0.000 0.000 0.326 156 I C -0.732 175.398 176.117 0.022 0.000 1.283 156 I CA -0.456 60.814 61.300 -0.051 0.000 1.161 156 I CB 0.083 38.079 38.000 -0.007 0.000 1.012 156 I HN 0.546 nan 8.210 nan 0.000 0.421 157 Y N 1.289 121.482 120.300 -0.179 0.000 2.521 157 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 157 Y C -1.792 174.019 175.900 -0.147 0.000 1.151 157 Y CA -0.831 57.189 58.100 -0.134 0.000 1.054 157 Y CB 1.487 39.887 38.460 -0.099 0.000 1.338 157 Y HN 0.101 nan 8.280 nan 0.000 0.453 158 A N 3.337 125.531 122.820 -1.043 0.000 2.520 158 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 158 A C -1.192 175.921 177.584 -0.784 0.000 1.051 158 A CA -0.258 51.414 52.037 -0.608 0.000 0.690 158 A CB 0.982 19.782 19.000 -0.333 0.000 1.281 158 A HN 1.428 nan 8.150 nan 0.000 0.402 159 A N 0.000 122.668 122.820 -0.254 0.000 2.254 159 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 159 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 159 A CB 0.000 19.054 19.000 0.089 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486