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 3ni7_1_A DATA FIRST_RESID 6 DATA SEQUENCE DPXRDAIVDT AVELAAHTSW EAVRLYDIAA RLAVSLDEIR LYFREKDELI DATA SEQUENCE DAWFDRADSR XLKEAESAGF LDLVASERIH HLIXIWLDAL AVQRKVTRQX DATA SEQUENCE IXSKLEXXHI HIQIPAVXRV SRTVQWVREA AQRXXXXXXX ALEESTLTTI DATA SEQUENCE YLXTFFFWXR DESENSRHTR QFLKRHLTXA AWL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.305 176.300 0.009 0.000 2.045 6 D CA 0.000 54.021 54.000 0.035 0.000 0.868 6 D CB 0.000 40.823 40.800 0.038 0.000 0.688 10 D N 1.457 121.870 120.400 0.021 0.000 2.144 10 D HA -0.013 4.628 4.640 0.001 0.000 0.199 10 D C 1.597 177.917 176.300 0.033 0.000 0.984 10 D CA 1.637 55.668 54.000 0.051 0.000 0.834 10 D CB -0.165 40.655 40.800 0.032 0.000 0.955 10 D HN 0.424 nan 8.370 nan 0.000 0.465 11 A N 0.453 123.270 122.820 -0.005 0.000 1.972 11 A HA -0.131 4.190 4.320 0.001 0.000 0.219 11 A C 2.304 179.882 177.584 -0.010 0.000 1.169 11 A CA 0.820 52.852 52.037 -0.010 0.000 0.635 11 A CB -0.649 18.335 19.000 -0.025 0.000 0.810 11 A HN 0.187 nan 8.150 nan 0.000 0.446 12 I N -0.678 119.887 120.570 -0.008 0.000 2.113 12 I HA -0.223 3.948 4.170 0.001 0.000 0.238 12 I C 2.393 178.480 176.117 -0.050 0.000 1.070 12 I CA 1.299 62.599 61.300 -0.001 0.000 1.332 12 I CB -0.474 37.596 38.000 0.116 0.000 1.044 12 I HN 0.151 nan 8.210 nan 0.000 0.402 13 V N 0.938 120.834 119.914 -0.031 0.000 2.255 13 V HA -0.338 3.783 4.120 0.001 0.000 0.247 13 V C 2.149 178.221 176.094 -0.036 0.000 1.051 13 V CA 2.207 64.477 62.300 -0.050 0.000 1.018 13 V CB -0.773 31.102 31.823 0.088 0.000 0.641 13 V HN 0.419 nan 8.190 nan 0.000 0.445 14 D N -0.144 120.267 120.400 0.018 0.000 2.133 14 D HA -0.176 4.464 4.640 0.001 0.000 0.192 14 D C 2.264 178.539 176.300 -0.042 0.000 1.001 14 D CA 2.086 56.091 54.000 0.008 0.000 0.844 14 D CB -0.570 40.245 40.800 0.025 0.000 0.944 14 D HN 0.413 nan 8.370 nan 0.000 0.447 15 T N 0.516 115.049 114.554 -0.035 0.000 2.708 15 T HA -0.102 4.249 4.350 0.001 0.000 0.266 15 T C 2.003 176.670 174.700 -0.056 0.000 1.037 15 T CA 1.603 63.683 62.100 -0.034 0.000 1.146 15 T CB -0.377 68.478 68.868 -0.022 0.000 0.865 15 T HN 0.224 nan 8.240 nan 0.000 0.435 16 A N 0.578 123.352 122.820 -0.076 0.000 1.917 16 A HA -0.089 4.231 4.320 0.001 0.000 0.219 16 A C 2.570 180.110 177.584 -0.073 0.000 1.182 16 A CA 1.567 53.560 52.037 -0.073 0.000 0.633 16 A CB -1.048 17.902 19.000 -0.083 0.000 0.819 16 A HN 0.363 nan 8.150 nan 0.000 0.448 17 V N -0.545 119.268 119.914 -0.168 0.000 2.346 17 V HA -0.181 3.940 4.120 0.001 0.000 0.244 17 V C 2.379 178.337 176.094 -0.228 0.000 1.037 17 V CA 2.166 64.286 62.300 -0.301 0.000 1.029 17 V CB -0.533 30.941 31.823 -0.581 0.000 0.663 17 V HN 0.683 nan 8.190 nan 0.000 0.454 18 E N 0.022 120.116 120.200 -0.177 0.000 2.049 18 E HA -0.276 4.075 4.350 0.001 0.000 0.198 18 E C 2.172 178.646 176.600 -0.209 0.000 1.007 18 E CA 1.947 58.227 56.400 -0.200 0.000 0.809 18 E CB -0.303 29.342 29.700 -0.091 0.000 0.749 18 E HN 0.486 nan 8.360 nan 0.000 0.450 19 L N 0.433 121.617 121.223 -0.065 0.000 2.021 19 L HA -0.295 4.046 4.340 0.001 0.000 0.215 19 L C 2.587 179.438 176.870 -0.033 0.000 1.074 19 L CA 1.243 56.087 54.840 0.006 0.000 0.760 19 L CB -0.639 41.411 42.059 -0.014 0.000 0.889 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 A N -0.057 122.733 122.820 -0.050 0.000 1.883 20 A HA -0.212 4.109 4.320 0.001 0.000 0.217 20 A C 2.570 180.114 177.584 -0.067 0.000 1.186 20 A CA 1.921 53.955 52.037 -0.005 0.000 0.624 20 A CB -0.822 18.244 19.000 0.111 0.000 0.822 20 A HN 0.427 nan 8.150 nan 0.000 0.444 21 A N -0.559 122.156 122.820 -0.176 0.000 1.869 21 A HA -0.283 4.037 4.320 0.001 0.000 0.218 21 A C 2.043 179.521 177.584 -0.177 0.000 1.203 21 A CA 1.904 53.803 52.037 -0.230 0.000 0.638 21 A CB -1.170 17.607 19.000 -0.371 0.000 0.831 21 A HN 0.683 nan 8.150 nan 0.000 0.450 22 H N -0.398 118.650 119.070 -0.038 0.000 2.456 22 H HA -0.065 4.492 4.556 0.001 0.000 0.296 22 H C 2.209 177.518 175.328 -0.032 0.000 1.079 22 H CA 2.028 58.056 56.048 -0.034 0.000 1.322 22 H CB -0.444 29.298 29.762 -0.033 0.000 1.388 22 H HN 0.765 nan 8.280 nan 0.000 0.538 23 T N -2.217 112.380 114.554 0.072 0.000 3.330 23 T HA 0.298 4.649 4.350 0.001 0.000 0.185 23 T C 0.815 175.520 174.700 0.008 0.000 0.874 23 T CA 0.358 62.477 62.100 0.031 0.000 1.268 23 T CB 0.698 69.575 68.868 0.015 0.000 1.866 23 T HN 0.349 nan 8.240 nan 0.000 0.395 24 S N -1.554 114.148 115.700 0.004 0.000 2.661 24 S HA 0.331 4.801 4.470 0.001 0.000 0.268 24 S C -0.039 174.598 174.600 0.062 0.000 1.162 24 S CA -0.553 57.665 58.200 0.030 0.000 0.817 24 S CB 0.492 63.708 63.200 0.027 0.000 1.141 24 S HN 0.622 nan 8.310 nan 0.000 0.477 25 W N 1.268 122.513 121.300 -0.091 0.000 2.380 25 W HA -0.063 4.598 4.660 0.001 0.000 0.317 25 W C 1.799 178.278 176.519 -0.067 0.000 1.196 25 W CA 2.063 59.349 57.345 -0.098 0.000 1.307 25 W CB -0.472 28.930 29.460 -0.097 0.000 1.157 25 W HN 1.069 nan 8.180 nan 0.000 0.483 26 E N 0.868 120.998 120.200 -0.116 0.000 2.136 26 E HA -0.294 4.057 4.350 0.001 0.000 0.202 26 E C 2.023 178.480 176.600 -0.239 0.000 1.019 26 E CA 2.164 58.444 56.400 -0.201 0.000 0.819 26 E CB -0.488 29.184 29.700 -0.047 0.000 0.739 26 E HN 0.242 nan 8.360 nan 0.000 0.458 27 A N 0.814 123.534 122.820 -0.165 0.000 2.172 27 A HA -0.005 4.316 4.320 0.001 0.000 0.216 27 A C 1.150 178.617 177.584 -0.196 0.000 1.154 27 A CA 0.437 52.389 52.037 -0.142 0.000 0.701 27 A CB -0.034 18.917 19.000 -0.082 0.000 0.789 27 A HN 0.106 nan 8.150 nan 0.000 0.465 28 V N 2.704 122.425 119.914 -0.322 0.000 2.470 28 V HA 0.215 4.336 4.120 0.001 0.000 0.276 28 V C 0.179 176.075 176.094 -0.331 0.000 1.040 28 V CA -0.170 61.927 62.300 -0.338 0.000 1.008 28 V CB 0.324 31.848 31.823 -0.500 0.000 0.990 28 V HN 0.409 nan 8.190 nan 0.000 0.477 29 R N 3.869 124.246 120.500 -0.204 0.000 2.732 29 R HA 0.445 4.785 4.340 0.001 0.000 0.278 29 R C 0.520 176.752 176.300 -0.114 0.000 0.976 29 R CA -0.976 55.031 56.100 -0.154 0.000 0.963 29 R CB 1.410 31.648 30.300 -0.104 0.000 1.150 29 R HN 0.369 nan 8.270 nan 0.000 0.478 30 L N 2.120 123.295 121.223 -0.080 0.000 2.046 30 L HA -0.160 4.181 4.340 0.001 0.000 0.208 30 L C 2.825 179.685 176.870 -0.016 0.000 1.077 30 L CA 2.147 56.968 54.840 -0.033 0.000 0.747 30 L CB -1.691 40.372 42.059 0.008 0.000 0.896 30 L HN 0.797 nan 8.230 nan 0.000 0.432 31 Y N -0.659 119.629 120.300 -0.020 0.000 2.207 31 Y HA -0.275 4.275 4.550 0.001 0.000 0.287 31 Y C 2.379 178.269 175.900 -0.016 0.000 1.156 31 Y CA 2.032 60.125 58.100 -0.011 0.000 1.182 31 Y CB -0.951 37.500 38.460 -0.015 0.000 0.979 31 Y HN 0.246 nan 8.280 nan 0.000 0.521 32 D N -0.103 120.278 120.400 -0.032 0.000 2.144 32 D HA -0.136 4.504 4.640 0.001 0.000 0.199 32 D C 2.128 178.414 176.300 -0.024 0.000 0.984 32 D CA 1.570 55.550 54.000 -0.032 0.000 0.834 32 D CB -0.290 40.481 40.800 -0.048 0.000 0.955 32 D HN 0.654 nan 8.370 nan 0.000 0.465 33 I N 1.288 121.841 120.570 -0.029 0.000 2.179 33 I HA -0.265 3.906 4.170 0.001 0.000 0.242 33 I C 2.578 178.695 176.117 0.000 0.000 1.088 33 I CA 0.954 62.242 61.300 -0.020 0.000 1.357 33 I CB -0.318 37.667 38.000 -0.025 0.000 1.051 33 I HN -0.083 nan 8.210 nan 0.000 0.409 34 A N 1.003 123.829 122.820 0.010 0.000 1.892 34 A HA -0.250 4.071 4.320 0.001 0.000 0.218 34 A C 2.558 180.149 177.584 0.011 0.000 1.188 34 A CA 2.310 54.359 52.037 0.021 0.000 0.631 34 A CB -0.936 18.079 19.000 0.025 0.000 0.822 34 A HN 0.460 nan 8.150 nan 0.000 0.447 35 A N -1.055 121.766 122.820 0.002 0.000 1.873 35 A HA -0.141 4.180 4.320 0.001 0.000 0.215 35 A C 2.292 179.875 177.584 -0.002 0.000 1.186 35 A CA 1.505 53.541 52.037 -0.002 0.000 0.616 35 A CB -0.528 18.467 19.000 -0.008 0.000 0.823 35 A HN 0.424 nan 8.150 nan 0.000 0.442 36 R N -0.724 119.775 120.500 -0.003 0.000 2.105 36 R HA -0.039 4.302 4.340 0.001 0.000 0.239 36 R C 1.594 177.895 176.300 0.002 0.000 1.135 36 R CA 1.303 57.402 56.100 -0.001 0.000 0.967 36 R CB -0.426 29.874 30.300 0.000 0.000 0.861 36 R HN 0.550 nan 8.270 nan 0.000 0.442 37 L N 0.069 121.295 121.223 0.005 0.000 2.591 37 L HA 0.154 4.495 4.340 0.001 0.000 0.228 37 L C 0.726 177.602 176.870 0.009 0.000 1.133 37 L CA 0.409 55.253 54.840 0.007 0.000 0.880 37 L CB 0.166 42.231 42.059 0.009 0.000 1.033 37 L HN 0.176 nan 8.230 nan 0.000 0.450 38 A N -0.082 122.743 122.820 0.008 0.000 2.791 38 A HA -0.144 4.176 4.320 0.001 0.000 0.292 38 A C 0.307 177.900 177.584 0.015 0.000 1.487 38 A CA 0.896 52.939 52.037 0.009 0.000 0.760 38 A CB -2.426 16.579 19.000 0.007 0.000 1.031 38 A HN 0.348 nan 8.150 nan 0.000 0.503 39 V N -3.174 116.753 119.914 0.021 0.000 3.158 39 V HA 0.986 5.106 4.120 0.001 0.000 0.311 39 V C 0.408 176.521 176.094 0.032 0.000 1.181 39 V CA -0.278 62.040 62.300 0.030 0.000 1.054 39 V CB 1.791 33.640 31.823 0.044 0.000 1.085 39 V HN 1.651 nan 8.190 nan 0.000 0.446 40 S N 0.994 116.717 115.700 0.037 0.000 2.565 40 S HA 0.364 4.834 4.470 0.001 0.000 0.274 40 S C 0.786 175.413 174.600 0.045 0.000 1.309 40 S CA -0.234 57.986 58.200 0.034 0.000 1.043 40 S CB 1.215 64.433 63.200 0.031 0.000 0.939 40 S HN 1.199 nan 8.310 nan 0.000 0.504 41 L N 1.576 122.821 121.223 0.036 0.000 2.129 41 L HA -0.109 4.232 4.340 0.001 0.000 0.212 41 L C 1.478 178.379 176.870 0.052 0.000 1.087 41 L CA 1.930 56.796 54.840 0.043 0.000 0.757 41 L CB -1.247 40.829 42.059 0.028 0.000 0.896 41 L HN 0.765 nan 8.230 nan 0.000 0.434 42 D N -0.592 119.832 120.400 0.041 0.000 2.178 42 D HA -0.185 4.456 4.640 0.001 0.000 0.201 42 D C 2.133 178.463 176.300 0.051 0.000 0.980 42 D CA 1.157 55.179 54.000 0.036 0.000 0.842 42 D CB 0.070 40.883 40.800 0.022 0.000 0.948 42 D HN 0.525 nan 8.370 nan 0.000 0.472 43 E N -0.351 119.893 120.200 0.073 0.000 2.072 43 E HA -0.096 4.255 4.350 0.001 0.000 0.190 43 E C 1.954 178.673 176.600 0.199 0.000 0.982 43 E CA 0.262 56.731 56.400 0.115 0.000 0.803 43 E CB 0.172 29.942 29.700 0.117 0.000 0.755 43 E HN 0.137 nan 8.360 nan 0.000 0.453 44 I N 0.982 121.661 120.570 0.181 0.000 2.226 44 I HA -0.239 3.932 4.170 0.001 0.000 0.245 44 I C 2.114 178.390 176.117 0.263 0.000 1.100 44 I CA 1.424 62.875 61.300 0.252 0.000 1.374 44 I CB -0.864 37.242 38.000 0.177 0.000 1.057 44 I HN 0.063 nan 8.210 nan 0.000 0.413 45 R N -0.012 120.576 120.500 0.148 0.000 2.276 45 R HA 0.006 4.347 4.340 0.001 0.000 0.203 45 R C 2.266 178.579 176.300 0.022 0.000 1.017 45 R CA 0.352 56.514 56.100 0.103 0.000 1.010 45 R CB -0.137 30.202 30.300 0.065 0.000 0.900 45 R HN 0.339 nan 8.270 nan 0.000 0.469 46 L N -0.531 120.673 121.223 -0.032 0.000 2.042 46 L HA -0.248 4.093 4.340 0.001 0.000 0.210 46 L C 1.746 178.388 176.870 -0.379 0.000 1.076 46 L CA 1.719 56.418 54.840 -0.235 0.000 0.749 46 L CB -0.364 41.467 42.059 -0.380 0.000 0.893 46 L HN 0.189 nan 8.230 nan 0.000 0.432 47 Y N -2.062 118.156 120.300 -0.136 0.000 2.262 47 Y HA 0.070 4.621 4.550 0.001 0.000 0.295 47 Y C 0.450 175.940 175.900 -0.684 0.000 1.121 47 Y CA 0.220 58.071 58.100 -0.414 0.000 1.144 47 Y CB 0.125 38.348 38.460 -0.395 0.000 1.043 47 Y HN -0.116 nan 8.280 nan 0.000 0.528 48 F N -0.396 119.673 119.950 0.199 0.000 2.499 48 F HA 0.446 4.974 4.527 0.001 0.000 0.333 48 F C 0.713 176.563 175.800 0.083 0.000 1.138 48 F CA -1.000 57.078 58.000 0.129 0.000 0.945 48 F CB 1.519 40.598 39.000 0.131 0.000 1.181 48 F HN -0.265 nan 8.300 nan 0.000 0.435 49 R N 0.870 121.480 120.500 0.183 0.000 2.246 49 R HA 0.189 4.530 4.340 0.001 0.000 0.199 49 R C -0.161 176.212 176.300 0.121 0.000 0.984 49 R CA 0.534 56.705 56.100 0.118 0.000 1.015 49 R CB 0.459 30.798 30.300 0.066 0.000 0.930 49 R HN 0.632 nan 8.270 nan 0.000 0.475 50 E N -0.623 119.675 120.200 0.164 0.000 2.408 50 E HA 0.173 4.524 4.350 0.001 0.000 0.275 50 E C -0.503 176.181 176.600 0.140 0.000 0.935 50 E CA -0.512 55.963 56.400 0.125 0.000 0.775 50 E CB 2.337 32.106 29.700 0.114 0.000 1.277 50 E HN -0.187 nan 8.360 nan 0.000 0.455 51 K N 0.855 121.303 120.400 0.080 0.000 2.057 51 K HA -0.155 4.166 4.320 0.001 0.000 0.206 51 K C 1.012 177.745 176.600 0.221 0.000 1.050 51 K CA 1.441 57.766 56.287 0.064 0.000 0.935 51 K CB 0.126 32.582 32.500 -0.073 0.000 0.715 51 K HN 0.443 nan 8.250 nan 0.000 0.439 52 D N 1.012 121.539 120.400 0.212 0.000 2.126 52 D HA -0.213 4.428 4.640 0.001 0.000 0.190 52 D C 1.613 178.057 176.300 0.239 0.000 1.001 52 D CA 1.402 55.543 54.000 0.234 0.000 0.841 52 D CB -0.149 40.753 40.800 0.171 0.000 0.949 52 D HN 0.355 nan 8.370 nan 0.000 0.446 53 E N 0.097 120.445 120.200 0.248 0.000 2.233 53 E HA -0.188 4.163 4.350 0.001 0.000 0.199 53 E C 2.329 179.146 176.600 0.362 0.000 1.004 53 E CA 0.474 57.073 56.400 0.332 0.000 0.819 53 E CB -0.112 29.846 29.700 0.431 0.000 0.738 53 E HN 0.324 nan 8.360 nan 0.000 0.478 54 L N 0.362 121.694 121.223 0.182 0.000 2.109 54 L HA -0.152 4.188 4.340 0.001 0.000 0.207 54 L C 2.348 179.302 176.870 0.138 0.000 1.086 54 L CA 0.752 55.573 54.840 -0.031 0.000 0.760 54 L CB -0.298 41.703 42.059 -0.096 0.000 0.910 54 L HN 0.150 nan 8.230 nan 0.000 0.437 55 I N -0.296 120.395 120.570 0.201 0.000 2.127 55 I HA -0.330 3.840 4.170 0.001 0.000 0.241 55 I C 2.220 178.581 176.117 0.406 0.000 1.075 55 I CA 1.309 62.754 61.300 0.241 0.000 1.334 55 I CB -0.567 37.559 38.000 0.209 0.000 1.040 55 I HN 0.292 nan 8.210 nan 0.000 0.405 56 D N 1.200 121.782 120.400 0.303 0.000 2.127 56 D HA -0.231 4.410 4.640 0.001 0.000 0.190 56 D C 2.218 178.697 176.300 0.298 0.000 1.000 56 D CA 2.043 56.212 54.000 0.281 0.000 0.839 56 D CB -0.220 40.714 40.800 0.223 0.000 0.955 56 D HN 0.367 nan 8.370 nan 0.000 0.446 57 A N 0.524 123.526 122.820 0.304 0.000 1.978 57 A HA -0.201 4.120 4.320 0.001 0.000 0.220 57 A C 2.254 179.973 177.584 0.225 0.000 1.170 57 A CA 1.492 53.696 52.037 0.279 0.000 0.636 57 A CB -1.215 18.005 19.000 0.366 0.000 0.810 57 A HN 0.560 nan 8.150 nan 0.000 0.448 58 W N -0.554 120.738 121.300 -0.014 0.000 2.379 58 W HA -0.189 4.471 4.660 0.001 0.000 0.307 58 W C 1.595 177.944 176.519 -0.284 0.000 1.200 58 W CA 1.452 58.680 57.345 -0.195 0.000 1.297 58 W CB -0.235 29.027 29.460 -0.330 0.000 1.140 58 W HN 0.387 nan 8.180 nan 0.000 0.507 59 F N 1.142 121.065 119.950 -0.044 0.000 2.325 59 F HA -0.165 4.363 4.527 0.001 0.000 0.299 59 F C 2.129 177.866 175.800 -0.105 0.000 1.090 59 F CA 1.355 59.264 58.000 -0.152 0.000 1.392 59 F CB -0.719 38.291 39.000 0.017 0.000 1.053 59 F HN -0.224 nan 8.300 nan 0.000 0.521 60 D N -0.238 120.220 120.400 0.096 0.000 2.224 60 D HA -0.116 4.525 4.640 0.001 0.000 0.205 60 D C 2.307 178.561 176.300 -0.077 0.000 0.965 60 D CA 0.619 54.635 54.000 0.026 0.000 0.852 60 D CB -0.242 40.591 40.800 0.056 0.000 0.947 60 D HN 0.206 nan 8.370 nan 0.000 0.494 61 R N 0.725 121.126 120.500 -0.164 0.000 2.081 61 R HA -0.094 4.247 4.340 0.001 0.000 0.235 61 R C 2.106 178.219 176.300 -0.311 0.000 1.131 61 R CA 1.396 57.352 56.100 -0.240 0.000 0.960 61 R CB -0.083 30.022 30.300 -0.326 0.000 0.856 61 R HN 0.054 nan 8.270 nan 0.000 0.436 62 A N 1.430 123.969 122.820 -0.469 0.000 1.865 62 A HA -0.214 4.107 4.320 0.001 0.000 0.217 62 A C 1.670 179.201 177.584 -0.089 0.000 1.191 62 A CA 2.034 53.797 52.037 -0.457 0.000 0.623 62 A CB -0.733 17.678 19.000 -0.983 0.000 0.826 62 A HN 0.416 nan 8.150 nan 0.000 0.444 63 D N -0.145 120.269 120.400 0.024 0.000 2.182 63 D HA -0.145 4.496 4.640 0.001 0.000 0.201 63 D C 2.372 178.570 176.300 -0.169 0.000 0.986 63 D CA 1.798 55.782 54.000 -0.026 0.000 0.847 63 D CB -0.339 40.400 40.800 -0.102 0.000 0.942 63 D HN 0.600 nan 8.370 nan 0.000 0.467 64 S N -0.189 115.431 115.700 -0.133 0.000 2.414 64 S HA -0.033 4.438 4.470 0.001 0.000 0.227 64 S C 1.333 175.879 174.600 -0.091 0.000 1.022 64 S CA -0.062 58.065 58.200 -0.121 0.000 0.958 64 S CB 0.297 63.442 63.200 -0.092 0.000 0.797 64 S HN -0.066 nan 8.310 nan 0.000 0.493 68 K N 0.338 120.724 120.400 -0.023 0.000 2.057 68 K HA -0.107 4.214 4.320 0.001 0.000 0.207 68 K C 1.821 178.397 176.600 -0.039 0.000 1.049 68 K CA 2.011 58.284 56.287 -0.023 0.000 0.931 68 K CB -0.921 31.570 32.500 -0.015 0.000 0.714 68 K HN 0.549 nan 8.250 nan 0.000 0.440 69 E N 0.372 120.550 120.200 -0.037 0.000 2.058 69 E HA -0.022 4.329 4.350 0.001 0.000 0.194 69 E C 2.111 178.535 176.600 -0.293 0.000 0.997 69 E CA 1.558 57.916 56.400 -0.070 0.000 0.801 69 E CB -0.497 29.211 29.700 0.014 0.000 0.746 69 E HN 0.515 nan 8.360 nan 0.000 0.450 70 A N 0.420 122.994 122.820 -0.410 0.000 2.225 70 A HA -0.171 4.149 4.320 0.001 0.000 0.215 70 A C 1.402 178.631 177.584 -0.592 0.000 1.164 70 A CA 1.692 53.187 52.037 -0.903 0.000 0.710 70 A CB -0.584 18.169 19.000 -0.411 0.000 0.780 70 A HN 0.507 nan 8.150 nan 0.000 0.473 71 E N -0.380 119.667 120.200 -0.255 0.000 2.630 71 E HA 0.154 4.504 4.350 0.001 0.000 0.218 71 E C 0.268 176.851 176.600 -0.029 0.000 0.977 71 E CA 0.216 56.555 56.400 -0.102 0.000 1.038 71 E CB -0.118 29.551 29.700 -0.051 0.000 1.051 71 E HN 0.412 nan 8.360 nan 0.000 0.487 72 S N 0.421 116.110 115.700 -0.018 0.000 2.564 72 S HA 0.427 4.898 4.470 0.001 0.000 0.278 72 S C 1.356 176.004 174.600 0.079 0.000 1.333 72 S CA -0.158 58.062 58.200 0.034 0.000 1.048 72 S CB 1.747 64.972 63.200 0.041 0.000 0.900 72 S HN 0.286 nan 8.310 nan 0.000 0.505 73 A N 3.440 126.294 122.820 0.056 0.000 1.978 73 A HA 0.073 4.393 4.320 0.001 0.000 0.220 73 A C 2.190 179.811 177.584 0.062 0.000 1.170 73 A CA 1.716 53.785 52.037 0.054 0.000 0.636 73 A CB -1.697 17.323 19.000 0.034 0.000 0.810 73 A HN 1.177 nan 8.150 nan 0.000 0.448 74 G N -1.493 107.344 108.800 0.061 0.000 2.432 74 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 74 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 74 G C 1.414 176.336 174.900 0.036 0.000 1.135 74 G CA 1.081 46.207 45.100 0.043 0.000 0.767 74 G HN 0.536 nan 8.290 nan 0.000 0.550 75 F N 1.753 121.654 119.950 -0.081 0.000 2.113 75 F HA 0.052 4.580 4.527 0.001 0.000 0.297 75 F C 2.815 178.571 175.800 -0.073 0.000 1.103 75 F CA 1.684 59.615 58.000 -0.115 0.000 1.248 75 F CB -0.248 38.679 39.000 -0.121 0.000 0.999 75 F HN 0.143 nan 8.300 nan 0.000 0.475 76 L N -0.616 120.674 121.223 0.112 0.000 2.450 76 L HA -0.145 4.195 4.340 0.001 0.000 0.224 76 L C 1.862 178.683 176.870 -0.082 0.000 1.149 76 L CA 2.349 57.196 54.840 0.012 0.000 0.816 76 L CB -1.624 40.479 42.059 0.074 0.000 0.932 76 L HN 0.275 nan 8.230 nan 0.000 0.449 77 D N -0.482 119.865 120.400 -0.089 0.000 2.162 77 D HA 0.102 4.743 4.640 0.001 0.000 0.203 77 D C 1.127 177.353 176.300 -0.123 0.000 0.967 77 D CA 0.298 54.250 54.000 -0.081 0.000 0.840 77 D CB 0.164 40.939 40.800 -0.043 0.000 0.972 77 D HN 0.617 nan 8.370 nan 0.000 0.482 78 L N 1.193 122.293 121.223 -0.205 0.000 2.483 78 L HA 0.032 4.373 4.340 0.001 0.000 0.277 78 L C 0.687 177.440 176.870 -0.195 0.000 1.248 78 L CA -0.310 54.407 54.840 -0.204 0.000 0.825 78 L CB 0.331 42.210 42.059 -0.301 0.000 1.096 78 L HN -0.265 nan 8.230 nan 0.000 0.512 79 V N 0.646 120.481 119.914 -0.130 0.000 2.904 79 V HA 0.141 4.262 4.120 0.001 0.000 0.305 79 V C 1.260 177.288 176.094 -0.111 0.000 1.067 79 V CA 0.398 62.638 62.300 -0.099 0.000 1.044 79 V CB 1.194 32.986 31.823 -0.051 0.000 1.050 79 V HN 1.017 nan 8.190 nan 0.000 0.475 80 A N 2.724 125.495 122.820 -0.082 0.000 1.915 80 A HA -0.226 4.095 4.320 0.001 0.000 0.220 80 A C 2.401 179.959 177.584 -0.044 0.000 1.198 80 A CA 2.831 54.828 52.037 -0.067 0.000 0.647 80 A CB -1.012 17.963 19.000 -0.041 0.000 0.825 80 A HN 1.148 nan 8.150 nan 0.000 0.456 81 S N 0.045 115.726 115.700 -0.033 0.000 2.354 81 S HA -0.262 4.209 4.470 0.001 0.000 0.219 81 S C 1.710 176.312 174.600 0.004 0.000 1.035 81 S CA 1.547 59.732 58.200 -0.025 0.000 1.037 81 S CB -0.937 62.239 63.200 -0.041 0.000 0.956 81 S HN 0.664 nan 8.310 nan 0.000 0.428 82 E N 1.351 121.545 120.200 -0.011 0.000 2.147 82 E HA -0.202 4.148 4.350 0.001 0.000 0.199 82 E C 2.463 179.120 176.600 0.094 0.000 1.005 82 E CA 1.361 57.784 56.400 0.038 0.000 0.810 82 E CB -0.247 29.459 29.700 0.010 0.000 0.736 82 E HN 0.528 nan 8.360 nan 0.000 0.460 83 R N 0.350 120.837 120.500 -0.022 0.000 2.070 83 R HA -0.132 4.209 4.340 0.001 0.000 0.233 83 R C 2.490 178.892 176.300 0.170 0.000 1.137 83 R CA 1.420 57.483 56.100 -0.061 0.000 0.945 83 R CB -0.406 29.749 30.300 -0.241 0.000 0.845 83 R HN 0.194 nan 8.270 nan 0.000 0.430 84 I N -0.170 120.477 120.570 0.127 0.000 2.208 84 I HA -0.337 3.834 4.170 0.001 0.000 0.245 84 I C 2.735 178.968 176.117 0.193 0.000 1.097 84 I CA 1.338 62.723 61.300 0.140 0.000 1.363 84 I CB -0.535 37.513 38.000 0.080 0.000 1.051 84 I HN 0.342 nan 8.210 nan 0.000 0.413 85 H N 0.034 119.166 119.070 0.104 0.000 2.387 85 H HA -0.241 4.316 4.556 0.001 0.000 0.299 85 H C 2.276 177.694 175.328 0.152 0.000 1.090 85 H CA 1.831 57.944 56.048 0.108 0.000 1.332 85 H CB -0.067 29.734 29.762 0.065 0.000 1.386 85 H HN 0.394 nan 8.280 nan 0.000 0.516 86 H N 1.002 120.180 119.070 0.180 0.000 2.326 86 H HA -0.060 4.497 4.556 0.001 0.000 0.301 86 H C 2.645 178.058 175.328 0.142 0.000 1.081 86 H CA 1.326 57.467 56.048 0.154 0.000 1.334 86 H CB -0.093 29.789 29.762 0.200 0.000 1.385 86 H HN 0.339 nan 8.280 nan 0.000 0.504 87 L N 0.366 121.835 121.223 0.411 0.000 2.046 87 L HA -0.097 4.244 4.340 0.001 0.000 0.208 87 L C 1.511 178.507 176.870 0.210 0.000 1.077 87 L CA 0.539 55.572 54.840 0.321 0.000 0.747 87 L CB -0.282 41.956 42.059 0.300 0.000 0.896 87 L HN 0.095 nan 8.230 nan 0.000 0.432 91 W N 3.253 124.492 121.300 -0.102 0.000 2.335 91 W HA -0.086 4.574 4.660 0.001 0.000 0.311 91 W C 2.225 178.578 176.519 -0.276 0.000 1.213 91 W CA 2.225 59.463 57.345 -0.179 0.000 1.274 91 W CB -0.276 29.104 29.460 -0.132 0.000 1.148 91 W HN 0.041 nan 8.180 nan 0.000 0.498 92 L N -0.024 121.118 121.223 -0.134 0.000 2.156 92 L HA -0.162 4.179 4.340 0.001 0.000 0.208 92 L C 2.082 178.830 176.870 -0.203 0.000 1.095 92 L CA 1.274 55.803 54.840 -0.519 0.000 0.770 92 L CB -0.772 40.854 42.059 -0.722 0.000 0.914 92 L HN -0.162 nan 8.230 nan 0.000 0.439 93 D N 0.329 120.690 120.400 -0.064 0.000 2.097 93 D HA -0.164 4.477 4.640 0.001 0.000 0.195 93 D C 2.272 178.527 176.300 -0.076 0.000 0.989 93 D CA 1.465 55.471 54.000 0.009 0.000 0.827 93 D CB -0.140 40.665 40.800 0.009 0.000 0.966 93 D HN 0.279 nan 8.370 nan 0.000 0.456 94 A N 0.852 123.553 122.820 -0.199 0.000 1.873 94 A HA -0.193 4.128 4.320 0.001 0.000 0.218 94 A C 2.380 179.698 177.584 -0.444 0.000 1.193 94 A CA 1.357 53.194 52.037 -0.332 0.000 0.629 94 A CB -1.004 17.735 19.000 -0.434 0.000 0.826 94 A HN 0.255 nan 8.150 nan 0.000 0.447 95 L N -0.881 120.017 121.223 -0.542 0.000 2.131 95 L HA -0.168 4.173 4.340 0.001 0.000 0.210 95 L C 2.951 179.896 176.870 0.126 0.000 1.092 95 L CA 0.843 55.434 54.840 -0.415 0.000 0.759 95 L CB -0.564 41.165 42.059 -0.550 0.000 0.903 95 L HN 0.452 nan 8.230 nan 0.000 0.435 96 A N -0.272 122.683 122.820 0.224 0.000 2.125 96 A HA -0.116 4.205 4.320 0.001 0.000 0.219 96 A C 2.334 180.001 177.584 0.139 0.000 1.156 96 A CA 1.182 53.405 52.037 0.310 0.000 0.671 96 A CB -0.679 18.499 19.000 0.296 0.000 0.794 96 A HN 0.215 nan 8.150 nan 0.000 0.459 97 V N -0.505 119.478 119.914 0.115 0.000 2.380 97 V HA -0.183 3.938 4.120 0.001 0.000 0.251 97 V C 0.941 177.107 176.094 0.120 0.000 1.063 97 V CA 1.699 64.066 62.300 0.111 0.000 1.055 97 V CB -0.432 31.461 31.823 0.117 0.000 0.657 97 V HN 0.630 nan 8.190 nan 0.000 0.455 98 Q N -1.259 118.662 119.800 0.201 0.000 3.244 98 Q HA 0.301 4.642 4.340 0.001 0.000 0.249 98 Q C 0.890 176.909 176.000 0.031 0.000 0.951 98 Q CA -0.138 55.692 55.803 0.044 0.000 0.740 98 Q CB 1.368 30.052 28.738 -0.091 0.000 1.334 98 Q HN 0.427 nan 8.270 nan 0.000 0.448 99 R N 1.617 122.094 120.500 -0.039 0.000 2.097 99 R HA -0.245 4.096 4.340 0.001 0.000 0.236 99 R C 2.281 178.445 176.300 -0.226 0.000 1.135 99 R CA 2.657 58.636 56.100 -0.201 0.000 0.934 99 R CB 0.194 30.220 30.300 -0.458 0.000 0.846 99 R HN 0.425 nan 8.270 nan 0.000 0.431 100 K N -0.048 120.226 120.400 -0.210 0.000 2.103 100 K HA -0.090 4.231 4.320 0.001 0.000 0.207 100 K C 2.023 178.526 176.600 -0.162 0.000 1.048 100 K CA 1.869 58.046 56.287 -0.183 0.000 0.930 100 K CB -1.020 31.390 32.500 -0.150 0.000 0.716 100 K HN 0.159 nan 8.250 nan 0.000 0.444 101 V N 1.244 121.048 119.914 -0.182 0.000 2.270 101 V HA -0.237 3.884 4.120 0.001 0.000 0.245 101 V C 2.742 178.647 176.094 -0.315 0.000 1.043 101 V CA 2.384 64.535 62.300 -0.249 0.000 1.014 101 V CB -0.669 30.939 31.823 -0.359 0.000 0.645 101 V HN 0.663 nan 8.190 nan 0.000 0.447 102 T N -0.181 114.240 114.554 -0.222 0.000 2.653 102 T HA -0.319 4.032 4.350 0.001 0.000 0.268 102 T C 2.015 176.679 174.700 -0.061 0.000 1.035 102 T CA 2.230 64.282 62.100 -0.080 0.000 1.154 102 T CB -0.340 68.649 68.868 0.202 0.000 0.862 102 T HN 0.404 nan 8.240 nan 0.000 0.441 103 R N 0.930 121.368 120.500 -0.104 0.000 2.094 103 R HA -0.082 4.259 4.340 0.001 0.000 0.239 103 R C 1.381 177.614 176.300 -0.112 0.000 1.137 103 R CA 1.197 57.212 56.100 -0.142 0.000 0.943 103 R CB -0.196 29.987 30.300 -0.194 0.000 0.850 103 R HN 0.514 nan 8.270 nan 0.000 0.433 109 K N 3.840 124.312 120.400 0.119 0.000 2.278 109 K HA 0.454 4.775 4.320 0.001 0.000 0.237 109 K C -0.065 176.593 176.600 0.097 0.000 1.229 109 K CA -0.083 56.267 56.287 0.105 0.000 1.155 109 K CB 0.129 32.687 32.500 0.098 0.000 1.590 109 K HN 0.481 nan 8.250 nan 0.000 0.290 110 L N -1.501 119.775 121.223 0.087 0.000 2.350 110 L HA 0.602 4.943 4.340 0.001 0.000 0.260 110 L C -0.255 176.650 176.870 0.059 0.000 1.015 110 L CA -0.060 54.827 54.840 0.079 0.000 0.821 110 L CB 1.657 43.768 42.059 0.087 0.000 1.370 110 L HN 0.679 nan 8.230 nan 0.000 0.416 115 I N -0.466 120.129 120.570 0.041 0.000 2.226 115 I HA 0.009 4.180 4.170 0.001 0.000 0.245 115 I C 2.431 178.571 176.117 0.037 0.000 1.100 115 I CA 3.371 64.693 61.300 0.037 0.000 1.374 115 I CB -2.102 35.916 38.000 0.030 0.000 1.057 115 I HN 1.222 nan 8.210 nan 0.000 0.413 116 H N -0.422 118.671 119.070 0.039 0.000 2.353 116 H HA 0.027 4.584 4.556 0.001 0.000 0.300 116 H C 2.578 177.932 175.328 0.044 0.000 1.090 116 H CA 3.232 59.303 56.048 0.039 0.000 1.327 116 H CB -1.051 28.735 29.762 0.040 0.000 1.383 116 H HN 1.163 nan 8.280 nan 0.000 0.508 117 I N 0.684 121.285 120.570 0.052 0.000 2.226 117 I HA -0.002 4.168 4.170 0.001 0.000 0.245 117 I C 2.755 178.900 176.117 0.047 0.000 1.100 117 I CA 2.990 64.323 61.300 0.056 0.000 1.374 117 I CB -2.011 36.032 38.000 0.072 0.000 1.057 117 I HN 0.855 nan 8.210 nan 0.000 0.413 118 Q N 0.136 119.965 119.800 0.048 0.000 2.084 118 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 118 Q C 2.341 178.363 176.000 0.037 0.000 0.978 118 Q CA 1.880 57.712 55.803 0.047 0.000 0.844 118 Q CB -1.017 27.751 28.738 0.049 0.000 0.898 118 Q HN 1.052 nan 8.270 nan 0.000 0.426 119 I N 1.100 121.690 120.570 0.033 0.000 2.226 119 I HA -0.108 4.062 4.170 0.001 0.000 0.245 119 I C -0.581 175.550 176.117 0.023 0.000 1.100 119 I CA 1.467 62.784 61.300 0.027 0.000 1.374 119 I CB -0.695 37.320 38.000 0.026 0.000 1.057 119 I HN 0.299 nan 8.210 nan 0.000 0.413 120 P HA -0.109 nan 4.420 nan 0.000 0.216 120 P C 1.632 178.935 177.300 0.006 0.000 1.153 120 P CA 2.121 65.232 63.100 0.019 0.000 0.848 120 P CB -0.260 31.456 31.700 0.026 0.000 0.787 121 A N 0.458 123.279 122.820 0.003 0.000 1.877 121 A HA -0.047 4.274 4.320 0.001 0.000 0.216 121 A C 1.646 179.233 177.584 0.004 0.000 1.186 121 A CA 1.025 53.053 52.037 -0.014 0.000 0.620 121 A CB -1.493 17.504 19.000 -0.004 0.000 0.822 121 A HN 0.070 nan 8.150 nan 0.000 0.443 125 V N 1.419 121.314 119.914 -0.032 0.000 2.252 125 V HA -0.296 3.825 4.120 0.001 0.000 0.249 125 V C 2.037 178.077 176.094 -0.090 0.000 1.056 125 V CA 2.653 64.936 62.300 -0.029 0.000 1.022 125 V CB -0.436 31.420 31.823 0.056 0.000 0.641 125 V HN 0.344 nan 8.190 nan 0.000 0.445 126 S N -0.875 114.795 115.700 -0.050 0.000 2.348 126 S HA -0.248 4.222 4.470 0.001 0.000 0.221 126 S C 2.097 176.657 174.600 -0.066 0.000 1.033 126 S CA 1.859 60.028 58.200 -0.052 0.000 1.010 126 S CB -0.440 62.746 63.200 -0.023 0.000 0.891 126 S HN 0.525 nan 8.310 nan 0.000 0.442 127 R N 0.701 121.170 120.500 -0.051 0.000 2.091 127 R HA -0.128 4.213 4.340 0.001 0.000 0.238 127 R C 2.181 178.459 176.300 -0.036 0.000 1.136 127 R CA 1.877 57.961 56.100 -0.026 0.000 0.959 127 R CB -0.675 29.610 30.300 -0.025 0.000 0.856 127 R HN 0.397 nan 8.270 nan 0.000 0.437 128 T N 0.276 114.742 114.554 -0.146 0.000 2.674 128 T HA -0.117 4.234 4.350 0.001 0.000 0.265 128 T C 1.878 176.404 174.700 -0.289 0.000 1.039 128 T CA 1.484 63.421 62.100 -0.271 0.000 1.150 128 T CB -0.301 68.276 68.868 -0.486 0.000 0.864 128 T HN 0.036 nan 8.240 nan 0.000 0.427 129 V N 1.614 121.303 119.914 -0.375 0.000 2.332 129 V HA -0.215 3.905 4.120 0.001 0.000 0.248 129 V C 2.592 178.590 176.094 -0.159 0.000 1.055 129 V CA 1.753 63.845 62.300 -0.347 0.000 1.038 129 V CB -0.626 31.032 31.823 -0.275 0.000 0.651 129 V HN 0.536 nan 8.190 nan 0.000 0.450 130 Q N -2.242 117.508 119.800 -0.083 0.000 2.245 130 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 130 Q C 1.979 177.960 176.000 -0.032 0.000 0.955 130 Q CA 1.466 57.239 55.803 -0.048 0.000 0.870 130 Q CB -0.128 28.594 28.738 -0.027 0.000 0.945 130 Q HN 0.826 nan 8.270 nan 0.000 0.461 131 W N 0.333 121.540 121.300 -0.154 0.000 2.409 131 W HA -0.143 4.518 4.660 0.001 0.000 0.299 131 W C 1.691 178.127 176.519 -0.139 0.000 1.203 131 W CA 1.043 58.306 57.345 -0.137 0.000 1.298 131 W CB 0.026 29.394 29.460 -0.153 0.000 1.127 131 W HN -0.188 nan 8.180 nan 0.000 0.528 132 V N 1.280 121.239 119.914 0.075 0.000 2.358 132 V HA -0.277 3.844 4.120 0.001 0.000 0.246 132 V C 2.512 178.497 176.094 -0.182 0.000 1.047 132 V CA 2.238 64.509 62.300 -0.049 0.000 1.035 132 V CB -1.048 30.761 31.823 -0.024 0.000 0.658 132 V HN 0.202 nan 8.190 nan 0.000 0.452 133 R N -0.019 120.392 120.500 -0.148 0.000 2.073 133 R HA -0.179 4.162 4.340 0.001 0.000 0.234 133 R C 2.388 178.595 176.300 -0.155 0.000 1.134 133 R CA 1.859 57.887 56.100 -0.120 0.000 0.952 133 R CB -0.212 30.032 30.300 -0.095 0.000 0.850 133 R HN 0.555 nan 8.270 nan 0.000 0.433 134 E N -0.310 119.761 120.200 -0.216 0.000 2.106 134 E HA -0.153 4.197 4.350 0.001 0.000 0.192 134 E C 1.781 178.197 176.600 -0.307 0.000 0.984 134 E CA 0.997 57.255 56.400 -0.237 0.000 0.806 134 E CB -0.016 29.530 29.700 -0.256 0.000 0.750 134 E HN 0.443 nan 8.360 nan 0.000 0.458 135 A N 1.119 123.634 122.820 -0.508 0.000 2.070 135 A HA -0.059 4.262 4.320 0.001 0.000 0.220 135 A C 2.186 179.690 177.584 -0.133 0.000 1.159 135 A CA 1.365 53.060 52.037 -0.570 0.000 0.656 135 A CB -0.274 18.093 19.000 -1.056 0.000 0.800 135 A HN 0.245 nan 8.150 nan 0.000 0.453 136 A N -2.020 120.761 122.820 -0.065 0.000 2.252 136 A HA 0.446 4.767 4.320 0.001 0.000 0.207 136 A C 1.182 178.755 177.584 -0.019 0.000 1.194 136 A CA 1.250 53.300 52.037 0.022 0.000 0.809 136 A CB -0.795 18.199 19.000 -0.010 0.000 0.814 136 A HN 0.879 nan 8.150 nan 0.000 0.482 137 Q N -1.763 118.015 119.800 -0.037 0.000 2.359 137 Q HA 0.845 5.186 4.340 0.001 0.000 0.275 137 Q C -0.292 175.697 176.000 -0.019 0.000 1.082 137 Q CA -0.090 55.692 55.803 -0.035 0.000 0.849 137 Q CB 0.873 29.581 28.738 -0.049 0.000 1.377 137 Q HN 1.576 nan 8.270 nan 0.000 0.452 147 L N 0.289 121.504 121.223 -0.012 0.000 2.466 147 L HA 0.537 4.878 4.340 0.001 0.000 0.258 147 L C -0.859 176.006 176.870 -0.009 0.000 0.973 147 L CA -0.301 54.534 54.840 -0.009 0.000 0.826 147 L CB 2.051 44.103 42.059 -0.012 0.000 1.372 147 L HN 0.653 nan 8.230 nan 0.000 0.409 148 E N 1.927 122.126 120.200 -0.003 0.000 2.392 148 E HA 0.053 4.404 4.350 0.001 0.000 0.264 148 E C 0.618 177.216 176.600 -0.004 0.000 1.024 148 E CA 0.071 56.470 56.400 -0.002 0.000 0.903 148 E CB 0.902 30.605 29.700 0.004 0.000 0.963 148 E HN 0.539 nan 8.360 nan 0.000 0.432 149 E N 1.374 121.569 120.200 -0.008 0.000 2.086 149 E HA -0.226 4.125 4.350 0.001 0.000 0.200 149 E C 1.698 178.298 176.600 -0.001 0.000 1.012 149 E CA 1.981 58.374 56.400 -0.012 0.000 0.812 149 E CB 0.100 29.791 29.700 -0.014 0.000 0.743 149 E HN 0.500 nan 8.360 nan 0.000 0.453 150 S N 0.001 115.706 115.700 0.008 0.000 2.402 150 S HA -0.120 4.350 4.470 0.001 0.000 0.229 150 S C 2.094 176.711 174.600 0.029 0.000 1.021 150 S CA 1.423 59.635 58.200 0.019 0.000 0.974 150 S CB -0.425 62.786 63.200 0.019 0.000 0.800 150 S HN 0.131 nan 8.310 nan 0.000 0.484 151 T N 3.067 117.634 114.554 0.023 0.000 2.668 151 T HA 0.044 4.395 4.350 0.001 0.000 0.262 151 T C 1.707 176.430 174.700 0.039 0.000 1.045 151 T CA 1.299 63.417 62.100 0.029 0.000 1.152 151 T CB -0.648 68.231 68.868 0.019 0.000 0.864 151 T HN 0.262 nan 8.240 nan 0.000 0.419 152 L N 1.258 122.497 121.223 0.026 0.000 2.081 152 L HA -0.117 4.224 4.340 0.001 0.000 0.212 152 L C 2.372 179.280 176.870 0.064 0.000 1.080 152 L CA 1.889 56.748 54.840 0.032 0.000 0.754 152 L CB -1.346 40.710 42.059 -0.005 0.000 0.893 152 L HN 0.236 nan 8.230 nan 0.000 0.433 153 T N -1.342 113.243 114.554 0.052 0.000 2.737 153 T HA -0.149 4.202 4.350 0.001 0.000 0.265 153 T C 1.714 176.503 174.700 0.148 0.000 1.038 153 T CA 1.901 64.057 62.100 0.094 0.000 1.144 153 T CB -0.444 68.461 68.868 0.061 0.000 0.866 153 T HN 0.413 nan 8.240 nan 0.000 0.434 154 T N 1.997 116.612 114.554 0.102 0.000 2.833 154 T HA 0.035 4.386 4.350 0.001 0.000 0.269 154 T C 1.926 176.699 174.700 0.121 0.000 1.054 154 T CA 0.832 62.992 62.100 0.100 0.000 1.135 154 T CB -0.365 68.545 68.868 0.069 0.000 0.869 154 T HN 0.323 nan 8.240 nan 0.000 0.466 155 I N -0.300 120.342 120.570 0.120 0.000 2.286 155 I HA -0.096 4.074 4.170 0.001 0.000 0.245 155 I C 2.196 178.440 176.117 0.210 0.000 1.104 155 I CA 1.157 62.530 61.300 0.121 0.000 1.397 155 I CB -0.311 37.740 38.000 0.084 0.000 1.072 155 I HN 0.226 nan 8.210 nan 0.000 0.417 156 Y N 1.794 122.138 120.300 0.074 0.000 2.200 156 Y HA -0.040 4.511 4.550 0.001 0.000 0.290 156 Y C 1.433 177.433 175.900 0.166 0.000 1.137 156 Y CA 0.862 59.001 58.100 0.065 0.000 1.163 156 Y CB -0.161 38.270 38.460 -0.048 0.000 0.988 156 Y HN -0.119 nan 8.280 nan 0.000 0.518 160 F N 2.197 122.198 119.950 0.086 0.000 2.069 160 F HA 0.109 4.637 4.527 0.001 0.000 0.298 160 F C 1.630 177.526 175.800 0.160 0.000 1.113 160 F CA 1.138 59.159 58.000 0.035 0.000 1.214 160 F CB -0.708 38.208 39.000 -0.140 0.000 0.978 160 F HN 0.204 nan 8.300 nan 0.000 0.474 161 F N -0.984 118.976 119.950 0.016 0.000 2.171 161 F HA -0.186 4.342 4.527 0.002 0.000 0.300 161 F C 2.399 178.175 175.800 -0.041 0.000 1.090 161 F CA 1.728 59.670 58.000 -0.097 0.000 1.293 161 F CB -1.020 37.965 39.000 -0.025 0.000 1.013 161 F HN 0.071 nan 8.300 nan 0.000 0.486 162 F N -0.462 119.490 119.950 0.004 0.000 2.134 162 F HA -0.147 4.380 4.527 0.001 0.000 0.299 162 F C 1.514 177.268 175.800 -0.076 0.000 1.097 162 F CA 0.530 58.435 58.000 -0.158 0.000 1.264 162 F CB -0.470 38.209 39.000 -0.536 0.000 1.001 162 F HN 0.025 nan 8.300 nan 0.000 0.479 166 D N 0.812 120.906 120.400 -0.510 0.000 2.393 166 D HA 0.194 4.835 4.640 0.001 0.000 0.232 166 D C 0.516 176.659 176.300 -0.262 0.000 1.192 166 D CA -0.268 53.500 54.000 -0.386 0.000 0.882 166 D CB 1.225 41.857 40.800 -0.280 0.000 1.038 166 D HN 0.273 nan 8.370 nan 0.000 0.499 167 E N 1.375 121.468 120.200 -0.178 0.000 2.502 167 E HA -0.012 4.339 4.350 0.001 0.000 0.194 167 E C 0.601 177.160 176.600 -0.069 0.000 1.062 167 E CA 0.060 56.381 56.400 -0.132 0.000 0.867 167 E CB -0.196 29.440 29.700 -0.108 0.000 0.888 167 E HN 0.556 nan 8.360 nan 0.000 0.510 168 S N 1.810 117.500 115.700 -0.018 0.000 2.589 168 S HA 0.049 4.520 4.470 0.001 0.000 0.265 168 S C 0.471 175.030 174.600 -0.067 0.000 1.342 168 S CA -0.809 57.360 58.200 -0.052 0.000 1.005 168 S CB 1.118 64.209 63.200 -0.182 0.000 0.909 168 S HN 0.112 nan 8.310 nan 0.000 0.555 169 E N 1.096 121.253 120.200 -0.072 0.000 2.316 169 E HA 0.061 4.412 4.350 0.001 0.000 0.275 169 E C -0.022 176.563 176.600 -0.024 0.000 1.029 169 E CA -0.169 56.204 56.400 -0.044 0.000 0.871 169 E CB 0.027 29.705 29.700 -0.036 0.000 1.022 169 E HN 0.885 nan 8.360 nan 0.000 0.418 170 N N 2.007 120.706 118.700 -0.001 0.000 2.828 170 N HA -0.249 4.492 4.740 0.001 0.000 0.248 170 N C -0.885 174.667 175.510 0.070 0.000 1.044 170 N CA 1.307 54.376 53.050 0.032 0.000 0.851 170 N CB -1.428 37.075 38.487 0.027 0.000 1.136 170 N HN 0.608 nan 8.380 nan 0.000 0.572 171 S N -3.776 111.958 115.700 0.057 0.000 3.682 171 S HA -0.292 4.178 4.470 0.001 0.000 0.354 171 S C 1.719 176.407 174.600 0.146 0.000 1.034 171 S CA 1.820 60.091 58.200 0.119 0.000 1.084 171 S CB -2.140 61.213 63.200 0.256 0.000 0.903 171 S HN 0.962 nan 8.310 nan 0.000 0.470 172 R N 0.530 121.057 120.500 0.046 0.000 2.134 172 R HA -0.257 4.084 4.340 0.001 0.000 0.248 172 R C 1.527 177.910 176.300 0.138 0.000 1.143 172 R CA 2.913 59.030 56.100 0.029 0.000 0.957 172 R CB -1.784 28.447 30.300 -0.115 0.000 0.867 172 R HN 0.873 nan 8.270 nan 0.000 0.441 173 H N -0.673 118.527 119.070 0.218 0.000 2.321 173 H HA -0.058 4.499 4.556 0.001 0.000 0.300 173 H C 2.596 178.188 175.328 0.440 0.000 1.087 173 H CA 1.768 58.007 56.048 0.318 0.000 1.319 173 H CB 0.108 30.078 29.762 0.347 0.000 1.379 173 H HN 0.502 nan 8.280 nan 0.000 0.501 174 T N 0.750 115.683 114.554 0.631 0.000 2.684 174 T HA -0.169 4.181 4.350 0.001 0.000 0.267 174 T C 1.931 176.890 174.700 0.432 0.000 1.036 174 T CA 1.424 63.866 62.100 0.570 0.000 1.148 174 T CB -0.135 69.081 68.868 0.580 0.000 0.863 174 T HN 0.377 nan 8.240 nan 0.000 0.436 175 R N 0.941 121.652 120.500 0.352 0.000 2.094 175 R HA -0.152 4.188 4.340 0.001 0.000 0.239 175 R C 2.680 179.212 176.300 0.387 0.000 1.137 175 R CA 1.662 57.970 56.100 0.347 0.000 0.943 175 R CB -0.437 30.021 30.300 0.265 0.000 0.850 175 R HN 0.471 nan 8.270 nan 0.000 0.433 176 Q N 0.188 120.160 119.800 0.287 0.000 2.084 176 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 176 Q C 1.964 178.083 176.000 0.199 0.000 0.978 176 Q CA 1.575 57.500 55.803 0.203 0.000 0.844 176 Q CB -0.135 28.718 28.738 0.192 0.000 0.898 176 Q HN 0.297 nan 8.270 nan 0.000 0.426 177 F N 0.680 120.679 119.950 0.081 0.000 2.095 177 F HA -0.282 4.245 4.527 0.001 0.000 0.298 177 F C 1.842 177.716 175.800 0.122 0.000 1.104 177 F CA 1.486 59.481 58.000 -0.008 0.000 1.232 177 F CB -0.353 38.410 39.000 -0.396 0.000 0.987 177 F HN 0.193 nan 8.300 nan 0.000 0.475 178 L N 0.851 122.265 121.223 0.319 0.000 2.056 178 L HA -0.145 4.195 4.340 0.001 0.000 0.207 178 L C 2.389 179.360 176.870 0.169 0.000 1.078 178 L CA 1.940 56.930 54.840 0.250 0.000 0.749 178 L CB -0.977 41.300 42.059 0.363 0.000 0.901 178 L HN 0.085 nan 8.230 nan 0.000 0.433 179 K N -0.049 120.446 120.400 0.159 0.000 2.063 179 K HA -0.179 4.142 4.320 0.001 0.000 0.208 179 K C 2.260 178.757 176.600 -0.172 0.000 1.048 179 K CA 1.715 57.936 56.287 -0.110 0.000 0.928 179 K CB -0.187 32.176 32.500 -0.229 0.000 0.713 179 K HN 0.266 nan 8.250 nan 0.000 0.442 180 R N -1.289 119.109 120.500 -0.171 0.000 2.062 180 R HA -0.075 4.266 4.340 0.001 0.000 0.231 180 R C 2.382 178.450 176.300 -0.387 0.000 1.136 180 R CA 1.839 57.760 56.100 -0.300 0.000 0.948 180 R CB -0.499 29.614 30.300 -0.312 0.000 0.845 180 R HN 0.383 nan 8.270 nan 0.000 0.430 181 H N 0.139 118.977 119.070 -0.386 0.000 2.387 181 H HA -0.059 4.497 4.556 0.001 0.000 0.299 181 H C 1.916 177.093 175.328 -0.251 0.000 1.090 181 H CA 1.327 57.166 56.048 -0.349 0.000 1.332 181 H CB -0.042 29.449 29.762 -0.453 0.000 1.386 181 H HN 0.092 nan 8.280 nan 0.000 0.516 182 L N -0.028 121.135 121.223 -0.100 0.000 2.093 182 L HA -0.084 4.256 4.340 0.001 0.000 0.208 182 L C 0.962 177.692 176.870 -0.233 0.000 1.085 182 L CA 0.720 55.496 54.840 -0.105 0.000 0.755 182 L CB -0.397 41.639 42.059 -0.037 0.000 0.904 182 L HN 0.256 nan 8.230 nan 0.000 0.435 186 A N -0.179 122.569 122.820 -0.120 0.000 1.841 186 A HA -0.104 4.217 4.320 0.001 0.000 0.216 186 A C 1.836 179.480 177.584 0.101 0.000 1.199 186 A CA 2.092 54.100 52.037 -0.047 0.000 0.621 186 A CB -1.165 17.767 19.000 -0.113 0.000 0.835 186 A HN 0.872 nan 8.150 nan 0.000 0.445 187 W N -0.718 120.564 121.300 -0.029 0.000 2.308 187 W HA -0.038 4.623 4.660 0.001 0.000 0.301 187 W C 0.758 177.263 176.519 -0.024 0.000 1.220 187 W CA 0.406 57.734 57.345 -0.028 0.000 1.240 187 W CB -1.423 28.017 29.460 -0.034 0.000 1.142 187 W HN 0.139 nan 8.180 nan 0.000 0.521 188 L N 0.000 121.335 121.223 0.186 0.000 2.949 188 L HA 0.000 4.341 4.340 0.001 0.000 0.249 188 L CA 0.000 54.900 54.840 0.100 0.000 0.813 188 L CB 0.000 42.101 42.059 0.070 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502