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 3ise_1_P DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.883 174.900 -0.028 0.000 0.946 3 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 4 D N 1.327 121.726 120.400 -0.002 0.000 2.531 4 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 4 D C 1.507 177.827 176.300 0.034 0.000 1.144 4 D CA 0.213 54.230 54.000 0.028 0.000 0.869 4 D CB 1.045 41.886 40.800 0.068 0.000 1.160 4 D HN 0.391 nan 8.370 nan 0.000 0.484 5 K N 2.515 122.924 120.400 0.016 0.000 2.097 5 K HA -0.187 4.132 4.320 -0.000 0.000 0.206 5 K C 1.283 177.868 176.600 -0.025 0.000 1.049 5 K CA 1.163 57.444 56.287 -0.009 0.000 0.933 5 K CB 0.177 32.665 32.500 -0.020 0.000 0.717 5 K HN 0.306 nan 8.250 nan 0.000 0.442 6 K N -0.153 120.230 120.400 -0.027 0.000 2.167 6 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 6 K C 1.812 178.402 176.600 -0.016 0.000 1.052 6 K CA 0.500 56.698 56.287 -0.149 0.000 0.956 6 K CB 0.057 32.306 32.500 -0.417 0.000 0.735 6 K HN -0.094 nan 8.250 nan 0.000 0.451 7 V N 1.597 121.601 119.914 0.150 0.000 2.282 7 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 7 V C 2.032 178.202 176.094 0.127 0.000 1.057 7 V CA 1.805 64.236 62.300 0.219 0.000 1.032 7 V CB -0.409 31.518 31.823 0.173 0.000 0.645 7 V HN 0.281 nan 8.190 nan 0.000 0.447 8 I N -0.630 119.974 120.570 0.058 0.000 2.286 8 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 8 I C 2.644 178.763 176.117 0.002 0.000 1.115 8 I CA 1.510 62.828 61.300 0.029 0.000 1.392 8 I CB -0.483 37.520 38.000 0.005 0.000 1.065 8 I HN 0.391 nan 8.210 nan 0.000 0.418 9 Q N -0.123 119.648 119.800 -0.049 0.000 2.096 9 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 9 Q C 2.290 178.226 176.000 -0.107 0.000 0.982 9 Q CA 1.405 57.140 55.803 -0.112 0.000 0.850 9 Q CB -0.174 28.442 28.738 -0.202 0.000 0.901 9 Q HN 0.591 nan 8.270 nan 0.000 0.422 10 H N 0.466 119.507 119.070 -0.048 0.000 2.293 10 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 10 H C 2.299 177.624 175.328 -0.005 0.000 1.082 10 H CA 1.320 57.351 56.048 -0.028 0.000 1.308 10 H CB -0.265 29.488 29.762 -0.016 0.000 1.375 10 H HN 0.215 nan 8.280 nan 0.000 0.495 11 L N 0.670 121.979 121.223 0.142 0.000 2.021 11 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 11 L C 2.302 179.203 176.870 0.051 0.000 1.074 11 L CA 1.270 56.160 54.840 0.083 0.000 0.760 11 L CB -0.542 41.562 42.059 0.074 0.000 0.889 11 L HN 0.279 nan 8.230 nan 0.000 0.433 12 N N 0.110 118.828 118.700 0.030 0.000 2.381 12 N HA -0.183 4.557 4.740 -0.000 0.000 0.182 12 N C 1.803 177.317 175.510 0.006 0.000 1.025 12 N CA 1.037 54.094 53.050 0.011 0.000 0.888 12 N CB 0.025 38.508 38.487 -0.007 0.000 0.965 12 N HN 0.396 nan 8.380 nan 0.000 0.438 13 K N 0.877 121.283 120.400 0.009 0.000 2.031 13 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 13 K C 1.907 178.523 176.600 0.027 0.000 1.049 13 K CA 0.648 56.941 56.287 0.009 0.000 0.939 13 K CB 0.114 32.619 32.500 0.008 0.000 0.717 13 K HN -0.070 nan 8.250 nan 0.000 0.438 14 I N 1.677 122.274 120.570 0.046 0.000 2.142 14 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 14 I C 2.412 178.550 176.117 0.036 0.000 1.078 14 I CA 0.842 62.169 61.300 0.044 0.000 1.343 14 I CB -1.363 36.666 38.000 0.048 0.000 1.046 14 I HN 0.275 nan 8.210 nan 0.000 0.405 15 L N 1.955 123.198 121.223 0.034 0.000 2.010 15 L HA -0.201 4.139 4.340 -0.000 0.000 0.219 15 L C 2.427 179.306 176.870 0.014 0.000 1.077 15 L CA 2.543 57.400 54.840 0.028 0.000 0.773 15 L CB -1.470 40.603 42.059 0.024 0.000 0.892 15 L HN 0.274 nan 8.230 nan 0.000 0.436 16 G N -1.326 107.478 108.800 0.007 0.000 2.432 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 16 G C 1.431 176.327 174.900 -0.008 0.000 1.135 16 G CA 0.807 45.904 45.100 -0.005 0.000 0.767 16 G HN 0.492 nan 8.290 nan 0.000 0.550 17 N N 0.887 119.590 118.700 0.004 0.000 2.120 17 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 17 N C 2.153 177.658 175.510 -0.008 0.000 1.024 17 N CA 1.062 54.114 53.050 0.004 0.000 0.852 17 N CB -0.221 38.281 38.487 0.025 0.000 1.003 17 N HN 0.315 nan 8.380 nan 0.000 0.424 18 E N 0.888 121.095 120.200 0.012 0.000 2.106 18 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 18 E C 2.244 178.822 176.600 -0.036 0.000 0.984 18 E CA 0.307 56.715 56.400 0.013 0.000 0.806 18 E CB -0.319 29.421 29.700 0.067 0.000 0.750 18 E HN 0.392 nan 8.360 nan 0.000 0.458 19 L N 0.686 121.889 121.223 -0.032 0.000 2.042 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 19 L C 2.546 179.368 176.870 -0.080 0.000 1.076 19 L CA 1.008 55.818 54.840 -0.050 0.000 0.749 19 L CB -0.505 41.531 42.059 -0.038 0.000 0.893 19 L HN 0.112 nan 8.230 nan 0.000 0.432 20 I N -0.146 120.374 120.570 -0.082 0.000 2.142 20 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 20 I C 2.883 178.878 176.117 -0.204 0.000 1.078 20 I CA 1.226 62.460 61.300 -0.110 0.000 1.343 20 I CB -0.645 37.306 38.000 -0.082 0.000 1.046 20 I HN 0.188 nan 8.210 nan 0.000 0.405 21 A N 1.383 124.039 122.820 -0.274 0.000 1.892 21 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 21 A C 2.324 179.523 177.584 -0.642 0.000 1.188 21 A CA 1.816 53.462 52.037 -0.651 0.000 0.631 21 A CB -1.022 17.688 19.000 -0.483 0.000 0.822 21 A HN 0.402 nan 8.150 nan 0.000 0.447 22 I N -0.205 120.207 120.570 -0.263 0.000 2.118 22 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 22 I C 2.208 178.302 176.117 -0.040 0.000 1.070 22 I CA 1.944 63.183 61.300 -0.102 0.000 1.327 22 I CB -0.500 37.459 38.000 -0.069 0.000 1.034 22 I HN 0.341 nan 8.210 nan 0.000 0.405 23 N N -0.012 118.636 118.700 -0.087 0.000 2.216 23 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 23 N C 1.728 177.217 175.510 -0.035 0.000 1.017 23 N CA 0.803 53.828 53.050 -0.042 0.000 0.861 23 N CB -0.185 38.258 38.487 -0.073 0.000 0.986 23 N HN 0.419 nan 8.380 nan 0.000 0.428 24 Q N -0.567 119.149 119.800 -0.140 0.000 2.020 24 Q HA -0.137 4.202 4.340 -0.000 0.000 0.198 24 Q C 1.182 177.134 176.000 -0.081 0.000 0.974 24 Q CA 1.165 56.839 55.803 -0.215 0.000 0.829 24 Q CB -0.123 28.478 28.738 -0.228 0.000 0.894 24 Q HN 0.338 nan 8.270 nan 0.000 0.433 25 Y N -0.288 120.018 120.300 0.011 0.000 2.207 25 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 25 Y C 2.049 178.013 175.900 0.106 0.000 1.156 25 Y CA 0.665 58.843 58.100 0.130 0.000 1.182 25 Y CB -1.092 37.469 38.460 0.167 0.000 0.979 25 Y HN 0.223 nan 8.280 nan 0.000 0.521 26 F N -0.171 119.863 119.950 0.141 0.000 2.102 26 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 26 F C 2.289 178.129 175.800 0.066 0.000 1.105 26 F CA 1.094 59.153 58.000 0.098 0.000 1.239 26 F CB -0.447 38.575 39.000 0.037 0.000 0.991 26 F HN 0.047 nan 8.300 nan 0.000 0.474 27 L N -0.091 121.239 121.223 0.179 0.000 2.027 27 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 27 L C 2.314 179.159 176.870 -0.042 0.000 1.074 27 L CA 2.063 56.931 54.840 0.047 0.000 0.745 27 L CB -1.252 40.795 42.059 -0.021 0.000 0.898 27 L HN 0.220 nan 8.230 nan 0.000 0.433 28 H N -1.643 117.370 119.070 -0.094 0.000 2.390 28 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 28 H C 2.448 177.636 175.328 -0.232 0.000 1.106 28 H CA 1.236 57.103 56.048 -0.303 0.000 1.297 28 H CB 0.054 29.692 29.762 -0.206 0.000 1.375 28 H HN 0.512 nan 8.280 nan 0.000 0.509 29 S N 0.442 116.219 115.700 0.129 0.000 2.356 29 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 29 S C 2.127 176.731 174.600 0.007 0.000 1.032 29 S CA 1.147 59.441 58.200 0.156 0.000 1.005 29 S CB 0.063 63.255 63.200 -0.014 0.000 0.867 29 S HN 0.206 nan 8.310 nan 0.000 0.449 30 R N 0.375 120.793 120.500 -0.136 0.000 2.236 30 R HA 0.328 4.667 4.340 -0.000 0.000 0.208 30 R C 2.231 178.407 176.300 -0.207 0.000 1.036 30 R CA 0.942 56.957 56.100 -0.143 0.000 1.001 30 R CB -0.557 29.680 30.300 -0.104 0.000 0.896 30 R HN 0.519 nan 8.270 nan 0.000 0.464 31 M N -1.743 117.657 119.600 -0.332 0.000 2.098 31 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 31 M C 1.360 177.195 176.300 -0.774 0.000 1.072 31 M CA 1.318 56.183 55.300 -0.724 0.000 1.133 31 M CB -0.270 31.784 32.600 -0.911 0.000 1.344 31 M HN 0.150 nan 8.290 nan 0.000 0.414 32 W N 1.432 122.515 121.300 -0.363 0.000 2.321 32 W HA -0.170 4.490 4.660 -0.000 0.000 0.306 32 W C 1.995 178.506 176.519 -0.015 0.000 1.217 32 W CA 1.470 58.780 57.345 -0.058 0.000 1.257 32 W CB -1.466 28.027 29.460 0.055 0.000 1.145 32 W HN 0.423 nan 8.180 nan 0.000 0.509 33 N N -0.070 118.718 118.700 0.147 0.000 2.166 33 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 33 N C 1.298 176.838 175.510 0.050 0.000 1.019 33 N CA 1.477 54.574 53.050 0.079 0.000 0.856 33 N CB -0.468 38.023 38.487 0.008 0.000 0.993 33 N HN -0.018 nan 8.380 nan 0.000 0.426 34 D N -0.008 120.359 120.400 -0.056 0.000 2.178 34 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 34 D C 1.107 177.484 176.300 0.128 0.000 0.980 34 D CA 0.977 54.947 54.000 -0.048 0.000 0.842 34 D CB 0.022 40.694 40.800 -0.213 0.000 0.948 34 D HN 0.295 nan 8.370 nan 0.000 0.472 35 W N -0.093 121.267 121.300 0.100 0.000 2.905 35 W HA 0.370 5.030 4.660 -0.000 0.000 0.251 35 W C 1.708 178.283 176.519 0.093 0.000 1.305 35 W CA 1.063 58.470 57.345 0.103 0.000 1.465 35 W CB -0.334 29.216 29.460 0.151 0.000 1.122 35 W HN 0.253 nan 8.180 nan 0.000 0.659 36 G N -0.026 108.956 108.800 0.302 0.000 2.163 36 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 36 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 36 G C 0.134 175.127 174.900 0.155 0.000 0.991 36 G CA -0.297 44.914 45.100 0.185 0.000 0.653 36 G HN 0.134 nan 8.290 nan 0.000 0.518 37 L N 0.863 122.220 121.223 0.223 0.000 2.536 37 L HA 0.325 4.665 4.340 -0.000 0.000 0.242 37 L C 1.754 178.676 176.870 0.087 0.000 1.280 37 L CA -0.346 54.576 54.840 0.137 0.000 1.221 37 L CB 0.304 42.480 42.059 0.194 0.000 1.449 37 L HN 0.112 nan 8.230 nan 0.000 0.405 38 K N 0.334 120.776 120.400 0.070 0.000 2.288 38 K HA -0.087 4.232 4.320 -0.000 0.000 0.201 38 K C 2.044 178.672 176.600 0.047 0.000 1.048 38 K CA 0.652 56.978 56.287 0.066 0.000 0.956 38 K CB 0.163 32.703 32.500 0.066 0.000 0.746 38 K HN 0.368 nan 8.250 nan 0.000 0.461 39 R N 0.914 121.432 120.500 0.030 0.000 2.093 39 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 39 R C 2.075 178.414 176.300 0.065 0.000 1.101 39 R CA 0.689 56.818 56.100 0.048 0.000 0.979 39 R CB -0.013 30.287 30.300 -0.000 0.000 0.877 39 R HN 0.114 nan 8.270 nan 0.000 0.441 40 L N -0.381 120.799 121.223 -0.072 0.000 2.056 40 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 40 L C 2.516 179.328 176.870 -0.095 0.000 1.078 40 L CA 1.443 56.074 54.840 -0.348 0.000 0.749 40 L CB -0.663 40.733 42.059 -1.104 0.000 0.901 40 L HN 0.407 nan 8.230 nan 0.000 0.433 41 G N -0.524 108.318 108.800 0.070 0.000 2.440 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 41 G C 1.729 176.708 174.900 0.133 0.000 1.154 41 G CA 0.899 46.128 45.100 0.214 0.000 0.767 41 G HN 0.487 nan 8.290 nan 0.000 0.552 42 A N 0.238 123.113 122.820 0.090 0.000 1.877 42 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 42 A C 2.105 179.787 177.584 0.163 0.000 1.186 42 A CA 2.049 54.132 52.037 0.077 0.000 0.620 42 A CB -0.789 18.266 19.000 0.091 0.000 0.822 42 A HN 0.581 nan 8.150 nan 0.000 0.443 43 H N -0.920 118.204 119.070 0.090 0.000 2.389 43 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 43 H C 2.029 177.361 175.328 0.006 0.000 1.081 43 H CA 1.812 57.888 56.048 0.047 0.000 1.345 43 H CB 0.061 29.766 29.762 -0.094 0.000 1.393 43 H HN 0.526 nan 8.280 nan 0.000 0.520 44 E N -0.448 119.890 120.200 0.230 0.000 2.107 44 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 44 E C 1.918 178.575 176.600 0.096 0.000 0.982 44 E CA 1.085 57.617 56.400 0.221 0.000 0.809 44 E CB -0.543 29.437 29.700 0.467 0.000 0.756 44 E HN 0.622 nan 8.360 nan 0.000 0.459 45 Y N 0.413 120.665 120.300 -0.080 0.000 2.151 45 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 45 Y C 1.858 177.633 175.900 -0.208 0.000 1.166 45 Y CA 2.608 60.577 58.100 -0.220 0.000 1.163 45 Y CB -0.516 37.741 38.460 -0.338 0.000 0.974 45 Y HN 0.270 nan 8.280 nan 0.000 0.511 46 H N -0.593 118.380 119.070 -0.162 0.000 2.389 46 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 46 H C 2.112 177.255 175.328 -0.308 0.000 1.081 46 H CA 1.306 57.177 56.048 -0.294 0.000 1.345 46 H CB 0.122 29.716 29.762 -0.281 0.000 1.393 46 H HN 0.328 nan 8.280 nan 0.000 0.520 47 E N 0.139 120.220 120.200 -0.197 0.000 2.072 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 47 E C 2.385 178.996 176.600 0.018 0.000 0.985 47 E CA 0.814 57.081 56.400 -0.222 0.000 0.801 47 E CB -0.305 29.098 29.700 -0.495 0.000 0.750 47 E HN 0.268 nan 8.360 nan 0.000 0.452 48 S N 0.631 116.385 115.700 0.089 0.000 2.353 48 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 48 S C 2.013 176.595 174.600 -0.031 0.000 1.035 48 S CA 0.837 59.124 58.200 0.145 0.000 1.025 48 S CB -0.097 63.222 63.200 0.199 0.000 0.902 48 S HN 0.103 nan 8.310 nan 0.000 0.440 49 I N 2.185 122.635 120.570 -0.200 0.000 2.194 49 I HA -0.169 4.000 4.170 -0.000 0.000 0.246 49 I C 1.989 178.005 176.117 -0.169 0.000 1.093 49 I CA 1.550 62.724 61.300 -0.211 0.000 1.355 49 I CB -1.612 36.212 38.000 -0.293 0.000 1.046 49 I HN 0.311 nan 8.210 nan 0.000 0.413 50 D N 0.561 120.854 120.400 -0.178 0.000 2.178 50 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 50 D C 2.157 178.166 176.300 -0.485 0.000 0.974 50 D CA 0.822 54.647 54.000 -0.293 0.000 0.841 50 D CB -0.022 40.638 40.800 -0.233 0.000 0.953 50 D HN 0.366 nan 8.370 nan 0.000 0.478 51 E N -0.116 119.962 120.200 -0.204 0.000 2.158 51 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 51 E C 2.201 178.754 176.600 -0.079 0.000 0.982 51 E CA 0.194 56.546 56.400 -0.080 0.000 0.823 51 E CB -0.111 29.631 29.700 0.070 0.000 0.766 51 E HN 0.402 nan 8.360 nan 0.000 0.468 52 M N 0.585 120.130 119.600 -0.091 0.000 2.149 52 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 52 M C 2.119 178.380 176.300 -0.065 0.000 1.064 52 M CA 1.548 56.807 55.300 -0.068 0.000 1.102 52 M CB -0.262 32.295 32.600 -0.071 0.000 1.369 52 M HN -0.048 nan 8.290 nan 0.000 0.408 53 K N -0.847 119.479 120.400 -0.124 0.000 2.103 53 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 53 K C 1.661 178.258 176.600 -0.005 0.000 1.052 53 K CA 1.136 57.370 56.287 -0.088 0.000 0.945 53 K CB -0.268 32.150 32.500 -0.136 0.000 0.722 53 K HN 0.531 nan 8.250 nan 0.000 0.443 54 H N 0.345 119.424 119.070 0.014 0.000 2.319 54 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 54 H C 2.221 177.560 175.328 0.017 0.000 1.092 54 H CA 0.944 57.005 56.048 0.021 0.000 1.302 54 H CB -0.015 29.767 29.762 0.032 0.000 1.373 54 H HN 0.259 nan 8.280 nan 0.000 0.497 55 A N 1.104 123.999 122.820 0.127 0.000 1.851 55 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 55 A C 2.051 179.665 177.584 0.050 0.000 1.195 55 A CA 2.012 54.090 52.037 0.069 0.000 0.622 55 A CB -0.704 18.314 19.000 0.029 0.000 0.831 55 A HN 0.425 nan 8.150 nan 0.000 0.444 56 D N -0.373 120.047 120.400 0.034 0.000 2.160 56 D HA -0.210 4.430 4.640 -0.000 0.000 0.189 56 D C 1.929 178.254 176.300 0.042 0.000 1.003 56 D CA 1.955 55.972 54.000 0.028 0.000 0.846 56 D CB -0.168 40.640 40.800 0.015 0.000 0.949 56 D HN 0.447 nan 8.370 nan 0.000 0.446 57 K N -0.321 120.114 120.400 0.058 0.000 2.097 57 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 57 K C 2.478 179.113 176.600 0.059 0.000 1.049 57 K CA 0.614 56.936 56.287 0.058 0.000 0.933 57 K CB -0.286 32.259 32.500 0.075 0.000 0.717 57 K HN 0.305 nan 8.250 nan 0.000 0.442 58 L N 0.891 122.154 121.223 0.066 0.000 2.017 58 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 58 L C 2.473 179.377 176.870 0.058 0.000 1.073 58 L CA 1.112 55.989 54.840 0.061 0.000 0.745 58 L CB -0.454 41.641 42.059 0.059 0.000 0.894 58 L HN 0.154 nan 8.230 nan 0.000 0.432 59 I N -0.132 120.467 120.570 0.049 0.000 2.118 59 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 59 I C 2.494 178.644 176.117 0.055 0.000 1.070 59 I CA 1.617 62.943 61.300 0.043 0.000 1.327 59 I CB -0.366 37.652 38.000 0.030 0.000 1.034 59 I HN 0.338 nan 8.210 nan 0.000 0.405 60 E N 0.160 120.395 120.200 0.057 0.000 2.058 60 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 60 E C 2.243 178.912 176.600 0.115 0.000 0.997 60 E CA 1.189 57.631 56.400 0.069 0.000 0.801 60 E CB -0.128 29.598 29.700 0.044 0.000 0.746 60 E HN 0.208 nan 8.360 nan 0.000 0.450 61 R N 1.272 121.838 120.500 0.111 0.000 2.073 61 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 61 R C 2.029 178.437 176.300 0.181 0.000 1.134 61 R CA 1.364 57.563 56.100 0.166 0.000 0.952 61 R CB -0.714 29.656 30.300 0.116 0.000 0.850 61 R HN 0.181 nan 8.270 nan 0.000 0.433 62 I N 0.086 120.722 120.570 0.109 0.000 2.127 62 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 62 I C 1.881 178.034 176.117 0.061 0.000 1.075 62 I CA 0.963 62.307 61.300 0.073 0.000 1.334 62 I CB -0.382 37.648 38.000 0.048 0.000 1.040 62 I HN 0.150 nan 8.210 nan 0.000 0.405 63 L N 0.144 121.410 121.223 0.072 0.000 2.043 63 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 63 L C 2.369 179.292 176.870 0.088 0.000 1.075 63 L CA 1.950 56.829 54.840 0.064 0.000 0.752 63 L CB -1.367 40.735 42.059 0.072 0.000 0.891 63 L HN 0.268 nan 8.230 nan 0.000 0.432 64 F N -0.255 119.703 119.950 0.013 0.000 2.146 64 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 64 F C 2.083 177.891 175.800 0.014 0.000 1.096 64 F CA 1.322 59.330 58.000 0.013 0.000 1.275 64 F CB -0.347 38.662 39.000 0.016 0.000 1.008 64 F HN -0.010 nan 8.300 nan 0.000 0.480 65 L N 0.289 121.358 121.223 -0.257 0.000 2.622 65 L HA -0.056 4.284 4.340 -0.000 0.000 0.233 65 L C 0.633 177.381 176.870 -0.205 0.000 1.156 65 L CA 1.053 55.705 54.840 -0.315 0.000 0.866 65 L CB -0.826 41.185 42.059 -0.080 0.000 0.980 65 L HN 0.272 nan 8.230 nan 0.000 0.448 66 E N -0.537 119.576 120.200 -0.145 0.000 2.759 66 E HA -0.149 4.201 4.350 -0.000 0.000 0.280 66 E C 0.531 177.098 176.600 -0.054 0.000 1.009 66 E CA 0.284 56.629 56.400 -0.092 0.000 0.849 66 E CB -1.109 28.522 29.700 -0.116 0.000 1.415 66 E HN 0.606 nan 8.360 nan 0.000 0.412 67 G N -0.433 108.347 108.800 -0.033 0.000 2.671 67 G HA2 0.722 4.682 3.960 -0.000 0.000 0.275 67 G HA3 0.722 4.682 3.960 -0.000 0.000 0.275 67 G C -0.501 174.393 174.900 -0.010 0.000 1.368 67 G CA -0.839 44.248 45.100 -0.020 0.000 1.044 67 G HN 0.062 nan 8.290 nan 0.000 0.543 68 L N 1.424 122.642 121.223 -0.009 0.000 2.318 68 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 68 L C -2.321 174.548 176.870 -0.003 0.000 1.008 68 L CA -1.675 53.162 54.840 -0.006 0.000 0.846 68 L CB 2.091 44.144 42.059 -0.011 0.000 1.220 68 L HN 0.248 nan 8.230 nan 0.000 0.423 69 P HA 0.023 nan 4.420 nan 0.000 0.266 69 P C -0.693 176.606 177.300 -0.001 0.000 1.215 69 P CA -0.103 63.001 63.100 0.007 0.000 0.763 69 P CB 0.398 32.105 31.700 0.012 0.000 0.806 70 N N 3.562 122.260 118.700 -0.004 0.000 2.500 70 N HA 0.143 4.883 4.740 -0.000 0.000 0.236 70 N C -0.223 175.281 175.510 -0.010 0.000 1.022 70 N CA -0.212 52.832 53.050 -0.009 0.000 0.935 70 N CB -0.045 38.434 38.487 -0.013 0.000 1.147 70 N HN 0.106 nan 8.380 nan 0.000 0.512 71 L N 2.525 123.741 121.223 -0.012 0.000 2.769 71 L HA 0.299 4.638 4.340 -0.000 0.000 0.240 71 L C 1.724 178.582 176.870 -0.020 0.000 1.163 71 L CA 0.166 54.996 54.840 -0.016 0.000 0.962 71 L CB 0.159 42.209 42.059 -0.016 0.000 1.258 71 L HN 0.533 nan 8.230 nan 0.000 0.513 72 Q N -0.031 119.757 119.800 -0.019 0.000 2.339 72 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 72 Q C -0.227 175.761 176.000 -0.021 0.000 0.925 72 Q CA 0.796 56.587 55.803 -0.020 0.000 0.898 72 Q CB 0.487 29.214 28.738 -0.018 0.000 1.013 72 Q HN 0.257 nan 8.270 nan 0.000 0.504 73 D N 0.984 121.371 120.400 -0.021 0.000 2.359 73 D HA 0.220 4.860 4.640 -0.000 0.000 0.230 73 D C -1.047 175.239 176.300 -0.023 0.000 1.118 73 D CA -0.278 53.709 54.000 -0.021 0.000 0.844 73 D CB 1.247 42.035 40.800 -0.020 0.000 1.059 73 D HN 0.114 nan 8.370 nan 0.000 0.493 74 L N 2.643 123.851 121.223 -0.025 0.000 2.298 74 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 74 L C 0.704 177.558 176.870 -0.027 0.000 1.013 74 L CA -0.308 54.514 54.840 -0.030 0.000 0.824 74 L CB 1.366 43.405 42.059 -0.034 0.000 1.221 74 L HN 0.373 nan 8.230 nan 0.000 0.418 75 G N 2.930 111.714 108.800 -0.027 0.000 2.529 75 G HA2 0.110 4.070 3.960 -0.000 0.000 0.277 75 G HA3 0.110 4.070 3.960 -0.000 0.000 0.277 75 G C -0.676 174.210 174.900 -0.024 0.000 1.383 75 G CA -0.566 44.521 45.100 -0.022 0.000 1.050 75 G HN 0.651 nan 8.290 nan 0.000 0.526 76 K N -0.367 120.023 120.400 -0.017 0.000 2.316 76 K HA 0.318 4.637 4.320 -0.000 0.000 0.289 76 K C -0.415 176.174 176.600 -0.019 0.000 1.070 76 K CA -0.421 55.857 56.287 -0.014 0.000 0.928 76 K CB 0.292 32.789 32.500 -0.005 0.000 1.039 76 K HN 0.078 nan 8.250 nan 0.000 0.480 77 L N 5.531 126.737 121.223 -0.028 0.000 2.410 77 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 77 L C -0.283 176.576 176.870 -0.019 0.000 1.152 77 L CA 0.412 55.226 54.840 -0.043 0.000 0.855 77 L CB 0.442 42.465 42.059 -0.061 0.000 1.129 77 L HN 0.595 nan 8.230 nan 0.000 0.463 78 L N 5.657 126.877 121.223 -0.004 0.000 2.287 78 L HA 0.371 4.711 4.340 -0.000 0.000 0.280 78 L C -0.555 176.362 176.870 0.079 0.000 1.055 78 L CA -0.392 54.476 54.840 0.046 0.000 0.863 78 L CB 0.334 42.441 42.059 0.080 0.000 1.245 78 L HN 0.347 nan 8.230 nan 0.000 0.432 79 I N 2.466 123.081 120.570 0.076 0.000 2.321 79 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 79 I C 1.007 177.254 176.117 0.216 0.000 0.998 79 I CA -0.104 61.288 61.300 0.153 0.000 1.227 79 I CB 1.196 39.218 38.000 0.038 0.000 1.368 79 I HN 0.442 nan 8.210 nan 0.000 0.466 80 G N 4.671 113.663 108.800 0.319 0.000 2.588 80 G HA2 0.378 4.338 3.960 -0.000 0.000 0.281 80 G HA3 0.378 4.338 3.960 -0.000 0.000 0.281 80 G C 0.299 175.253 174.900 0.091 0.000 1.236 80 G CA -0.199 44.962 45.100 0.102 0.000 0.969 80 G HN 0.712 nan 8.290 nan 0.000 0.504 81 E N -1.024 119.227 120.200 0.085 0.000 2.601 81 E HA 0.118 4.468 4.350 -0.000 0.000 0.219 81 E C -0.226 176.471 176.600 0.162 0.000 0.964 81 E CA -0.119 56.365 56.400 0.140 0.000 1.050 81 E CB 0.549 30.302 29.700 0.089 0.000 1.068 81 E HN 0.603 nan 8.360 nan 0.000 0.496 82 N N -2.079 116.681 118.700 0.099 0.000 2.934 82 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 82 N C 0.368 175.955 175.510 0.129 0.000 1.466 82 N CA -0.532 52.543 53.050 0.042 0.000 0.858 82 N CB 0.578 39.027 38.487 -0.063 0.000 1.459 82 N HN -0.337 nan 8.380 nan 0.000 0.532 83 T N -0.426 114.272 114.554 0.240 0.000 2.653 83 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 83 T C 1.397 176.234 174.700 0.228 0.000 1.035 83 T CA 2.222 64.596 62.100 0.456 0.000 1.154 83 T CB -0.389 68.738 68.868 0.431 0.000 0.862 83 T HN 0.658 nan 8.240 nan 0.000 0.441 84 Q N 0.483 120.332 119.800 0.081 0.000 2.079 84 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 84 Q C 2.276 178.280 176.000 0.008 0.000 0.974 84 Q CA 1.425 57.230 55.803 0.004 0.000 0.840 84 Q CB -0.000 28.717 28.738 -0.035 0.000 0.898 84 Q HN 0.595 nan 8.270 nan 0.000 0.430 85 E N -0.212 119.995 120.200 0.012 0.000 2.047 85 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 85 E C 2.066 178.659 176.600 -0.012 0.000 0.987 85 E CA 1.344 57.748 56.400 0.007 0.000 0.799 85 E CB -0.077 29.633 29.700 0.016 0.000 0.752 85 E HN 0.431 nan 8.360 nan 0.000 0.449 86 M N 0.539 120.081 119.600 -0.096 0.000 2.073 86 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 86 M C 2.330 178.560 176.300 -0.118 0.000 1.070 86 M CA 1.588 56.654 55.300 -0.388 0.000 1.103 86 M CB -0.366 31.745 32.600 -0.814 0.000 1.321 86 M HN 0.105 nan 8.290 nan 0.000 0.405 87 L N -0.701 120.560 121.223 0.063 0.000 2.046 87 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 87 L C 2.681 179.572 176.870 0.036 0.000 1.077 87 L CA 1.183 56.080 54.840 0.096 0.000 0.747 87 L CB -0.671 41.410 42.059 0.037 0.000 0.896 87 L HN 0.307 nan 8.230 nan 0.000 0.432 88 Q N -0.233 119.576 119.800 0.016 0.000 2.084 88 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 88 Q C 2.347 178.379 176.000 0.053 0.000 0.978 88 Q CA 2.107 57.918 55.803 0.013 0.000 0.844 88 Q CB -0.582 28.157 28.738 0.001 0.000 0.898 88 Q HN 0.504 nan 8.270 nan 0.000 0.426 89 C N 0.817 120.171 119.300 0.090 0.000 2.398 89 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 89 C C 2.131 177.243 174.990 0.204 0.000 1.222 89 C CA 1.040 60.151 59.018 0.154 0.000 1.746 89 C CB -1.109 26.779 27.740 0.245 0.000 2.039 89 C HN 0.576 nan 8.230 nan 0.000 0.470 90 D N 0.332 120.882 120.400 0.250 0.000 2.144 90 D HA -0.093 4.546 4.640 -0.000 0.000 0.199 90 D C 1.873 178.254 176.300 0.135 0.000 0.984 90 D CA 0.775 54.959 54.000 0.307 0.000 0.834 90 D CB -0.461 40.481 40.800 0.237 0.000 0.955 90 D HN 0.312 nan 8.370 nan 0.000 0.465 91 L N 0.963 122.213 121.223 0.046 0.000 2.072 91 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 91 L C 1.484 178.374 176.870 0.035 0.000 1.079 91 L CA 1.521 56.358 54.840 -0.006 0.000 0.752 91 L CB -0.715 41.326 42.059 -0.031 0.000 0.906 91 L HN -0.087 nan 8.230 nan 0.000 0.436 92 N N -0.196 118.537 118.700 0.055 0.000 2.104 92 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 92 N C 1.845 177.396 175.510 0.068 0.000 1.024 92 N CA 1.642 54.724 53.050 0.053 0.000 0.853 92 N CB -0.555 37.964 38.487 0.052 0.000 1.008 92 N HN 0.309 nan 8.380 nan 0.000 0.424 93 L N 1.874 123.158 121.223 0.101 0.000 2.083 93 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 93 L C 2.006 178.944 176.870 0.113 0.000 1.083 93 L CA 1.700 56.604 54.840 0.107 0.000 0.752 93 L CB -0.344 41.802 42.059 0.145 0.000 0.899 93 L HN 0.047 nan 8.230 nan 0.000 0.433 94 E N -0.499 119.778 120.200 0.129 0.000 2.107 94 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 94 E C 2.321 178.970 176.600 0.080 0.000 0.982 94 E CA 1.086 57.561 56.400 0.126 0.000 0.809 94 E CB -0.250 29.508 29.700 0.096 0.000 0.756 94 E HN 0.513 nan 8.360 nan 0.000 0.459 95 L N 0.955 122.211 121.223 0.056 0.000 2.042 95 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 95 L C 2.531 179.428 176.870 0.045 0.000 1.076 95 L CA 1.487 56.352 54.840 0.042 0.000 0.749 95 L CB -0.397 41.680 42.059 0.031 0.000 0.893 95 L HN 0.068 nan 8.230 nan 0.000 0.432 96 K N 0.573 121.002 120.400 0.048 0.000 2.217 96 K HA -0.043 4.276 4.320 -0.000 0.000 0.202 96 K C 1.825 178.454 176.600 0.047 0.000 1.051 96 K CA 1.414 57.726 56.287 0.043 0.000 0.952 96 K CB -0.131 32.393 32.500 0.039 0.000 0.736 96 K HN 0.181 nan 8.250 nan 0.000 0.453 97 A N -0.177 122.678 122.820 0.059 0.000 1.930 97 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 97 A C 2.293 179.910 177.584 0.054 0.000 1.176 97 A CA 1.719 53.792 52.037 0.060 0.000 0.632 97 A CB -1.032 18.017 19.000 0.082 0.000 0.819 97 A HN 0.405 nan 8.150 nan 0.000 0.445 98 T N -0.236 114.351 114.554 0.056 0.000 2.746 98 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 98 T C 2.026 176.748 174.700 0.036 0.000 1.039 98 T CA 1.940 64.067 62.100 0.045 0.000 1.142 98 T CB -0.198 68.698 68.868 0.047 0.000 0.866 98 T HN 0.652 nan 8.240 nan 0.000 0.444 99 K N 0.769 121.191 120.400 0.037 0.000 2.063 99 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 99 K C 1.692 178.315 176.600 0.037 0.000 1.048 99 K CA 2.004 58.311 56.287 0.034 0.000 0.928 99 K CB -0.144 32.376 32.500 0.033 0.000 0.713 99 K HN 0.188 nan 8.250 nan 0.000 0.442 100 D N 0.277 120.704 120.400 0.044 0.000 2.183 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 100 D C 1.788 178.116 176.300 0.047 0.000 0.969 100 D CA 0.563 54.597 54.000 0.057 0.000 0.842 100 D CB -0.065 40.771 40.800 0.060 0.000 0.957 100 D HN 0.117 nan 8.370 nan 0.000 0.484 101 L N 0.866 122.108 121.223 0.031 0.000 2.046 101 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 101 L C 2.255 179.124 176.870 -0.003 0.000 1.077 101 L CA 1.497 56.345 54.840 0.012 0.000 0.747 101 L CB -0.771 41.294 42.059 0.010 0.000 0.896 101 L HN 0.011 nan 8.230 nan 0.000 0.432 102 R N -0.663 119.841 120.500 0.006 0.000 2.092 102 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 102 R C 2.090 178.381 176.300 -0.016 0.000 1.119 102 R CA 1.101 57.200 56.100 -0.000 0.000 0.970 102 R CB -0.120 30.187 30.300 0.011 0.000 0.864 102 R HN 0.462 nan 8.270 nan 0.000 0.440 103 E N 0.431 120.626 120.200 -0.009 0.000 2.072 103 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 103 E C 2.025 178.512 176.600 -0.187 0.000 0.985 103 E CA 1.053 57.441 56.400 -0.020 0.000 0.801 103 E CB -0.043 29.698 29.700 0.069 0.000 0.750 103 E HN 0.346 nan 8.360 nan 0.000 0.452 104 A N 1.022 123.699 122.820 -0.239 0.000 1.933 104 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 104 A C 2.138 179.584 177.584 -0.231 0.000 1.175 104 A CA 1.087 52.868 52.037 -0.427 0.000 0.628 104 A CB -0.554 18.367 19.000 -0.131 0.000 0.814 104 A HN 0.162 nan 8.150 nan 0.000 0.444 105 I N -0.686 119.816 120.570 -0.112 0.000 2.315 105 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 105 I C 2.287 178.368 176.117 -0.061 0.000 1.117 105 I CA 0.786 62.050 61.300 -0.060 0.000 1.404 105 I CB -0.225 37.760 38.000 -0.025 0.000 1.071 105 I HN 0.150 nan 8.210 nan 0.000 0.419 106 V N 0.400 120.276 119.914 -0.064 0.000 2.270 106 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 106 V C 2.501 178.554 176.094 -0.069 0.000 1.043 106 V CA 2.278 64.554 62.300 -0.041 0.000 1.014 106 V CB -0.789 31.026 31.823 -0.013 0.000 0.645 106 V HN 0.459 nan 8.190 nan 0.000 0.447 107 H N -0.731 118.238 119.070 -0.168 0.000 2.353 107 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 107 H C 2.276 177.539 175.328 -0.107 0.000 1.090 107 H CA 2.410 58.376 56.048 -0.137 0.000 1.327 107 H CB -0.474 29.173 29.762 -0.191 0.000 1.383 107 H HN 0.434 nan 8.280 nan 0.000 0.508 108 C N 0.318 119.530 119.300 -0.147 0.000 2.413 108 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 108 C C 2.667 177.518 174.990 -0.230 0.000 1.248 108 C CA 1.486 60.412 59.018 -0.153 0.000 1.742 108 C CB -0.675 27.019 27.740 -0.077 0.000 2.017 108 C HN 0.730 nan 8.230 nan 0.000 0.481 109 E N 0.798 120.903 120.200 -0.158 0.000 2.152 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 109 E C 2.199 178.762 176.600 -0.061 0.000 0.983 109 E CA 1.312 57.654 56.400 -0.097 0.000 0.818 109 E CB -0.484 29.228 29.700 0.020 0.000 0.758 109 E HN 0.723 nan 8.360 nan 0.000 0.467 110 Q N 0.157 119.874 119.800 -0.137 0.000 2.119 110 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 110 Q C 1.701 177.543 176.000 -0.264 0.000 0.972 110 Q CA 1.836 57.550 55.803 -0.149 0.000 0.847 110 Q CB 0.133 28.754 28.738 -0.195 0.000 0.903 110 Q HN 0.359 nan 8.270 nan 0.000 0.433 111 V N -3.405 116.276 119.914 -0.388 0.000 3.596 111 V HA 0.180 4.300 4.120 -0.000 0.000 0.289 111 V C -0.186 175.714 176.094 -0.323 0.000 1.336 111 V CA 0.562 62.617 62.300 -0.408 0.000 1.137 111 V CB -1.068 30.556 31.823 -0.330 0.000 0.966 111 V HN 0.559 nan 8.190 nan 0.000 0.428 112 H N -1.030 117.769 119.070 -0.452 0.000 2.969 112 H HA -0.153 4.403 4.556 -0.000 0.000 0.269 112 H C 0.035 174.875 175.328 -0.813 0.000 1.230 112 H CA 0.573 56.141 56.048 -0.800 0.000 1.123 112 H CB -1.089 28.490 29.762 -0.306 0.000 1.289 112 H HN 0.625 nan 8.280 nan 0.000 0.364 113 D N 0.244 120.378 120.400 -0.443 0.000 2.522 113 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 113 D C 0.606 176.789 176.300 -0.195 0.000 1.149 113 D CA -0.174 53.696 54.000 -0.218 0.000 0.981 113 D CB -0.141 40.615 40.800 -0.075 0.000 1.041 113 D HN 0.304 nan 8.370 nan 0.000 0.518 114 Y N 1.179 121.508 120.300 0.048 0.000 2.373 114 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 114 Y C 2.303 178.217 175.900 0.024 0.000 1.129 114 Y CA 0.289 58.403 58.100 0.024 0.000 1.226 114 Y CB -0.178 38.285 38.460 0.005 0.000 1.000 114 Y HN 0.219 nan 8.280 nan 0.000 0.549 115 V N -1.366 118.647 119.914 0.164 0.000 2.323 115 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 115 V C 2.252 178.393 176.094 0.078 0.000 1.041 115 V CA 2.030 64.393 62.300 0.105 0.000 1.025 115 V CB -0.812 31.067 31.823 0.094 0.000 0.656 115 V HN 0.292 nan 8.190 nan 0.000 0.451 116 S N -0.637 115.108 115.700 0.076 0.000 2.399 116 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 116 S C 2.116 176.741 174.600 0.041 0.000 1.022 116 S CA 1.560 59.796 58.200 0.060 0.000 0.983 116 S CB -0.360 62.875 63.200 0.059 0.000 0.803 116 S HN 0.508 nan 8.310 nan 0.000 0.480 117 R N 0.979 121.503 120.500 0.040 0.000 2.073 117 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 117 R C 1.876 178.202 176.300 0.044 0.000 1.120 117 R CA 1.707 57.829 56.100 0.036 0.000 0.967 117 R CB -0.392 29.942 30.300 0.057 0.000 0.862 117 R HN 0.294 nan 8.270 nan 0.000 0.436 118 D N 0.524 120.960 120.400 0.060 0.000 2.117 118 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 118 D C 2.057 178.373 176.300 0.027 0.000 0.982 118 D CA 0.775 54.802 54.000 0.045 0.000 0.828 118 D CB -0.088 40.741 40.800 0.048 0.000 0.967 118 D HN 0.185 nan 8.370 nan 0.000 0.464 119 L N 0.132 121.372 121.223 0.028 0.000 1.990 119 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 119 L C 2.361 179.231 176.870 -0.000 0.000 1.072 119 L CA 1.315 56.167 54.840 0.019 0.000 0.755 119 L CB -0.370 41.707 42.059 0.029 0.000 0.889 119 L HN 0.223 nan 8.230 nan 0.000 0.432 120 L N -0.321 120.904 121.223 0.003 0.000 2.131 120 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 120 L C 2.736 179.592 176.870 -0.024 0.000 1.092 120 L CA 0.995 55.827 54.840 -0.014 0.000 0.759 120 L CB -0.578 41.478 42.059 -0.005 0.000 0.903 120 L HN 0.304 nan 8.230 nan 0.000 0.435 121 K N 0.268 120.664 120.400 -0.007 0.000 2.097 121 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 121 K C 1.484 178.077 176.600 -0.012 0.000 1.049 121 K CA 1.600 57.885 56.287 -0.003 0.000 0.933 121 K CB -0.088 32.420 32.500 0.012 0.000 0.717 121 K HN 0.295 nan 8.250 nan 0.000 0.442 122 D N 0.974 121.365 120.400 -0.015 0.000 2.097 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 122 D C 2.107 178.364 176.300 -0.072 0.000 0.984 122 D CA 1.034 55.025 54.000 -0.016 0.000 0.826 122 D CB -0.221 40.582 40.800 0.005 0.000 0.973 122 D HN 0.255 nan 8.370 nan 0.000 0.460 123 I N 0.740 121.216 120.570 -0.156 0.000 2.194 123 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 123 I C 2.492 178.497 176.117 -0.187 0.000 1.093 123 I CA 0.652 61.736 61.300 -0.359 0.000 1.355 123 I CB -0.265 37.536 38.000 -0.331 0.000 1.046 123 I HN 0.031 nan 8.210 nan 0.000 0.413 124 L N 1.134 122.309 121.223 -0.081 0.000 2.012 124 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 124 L C 2.528 179.402 176.870 0.007 0.000 1.073 124 L CA 2.067 56.894 54.840 -0.022 0.000 0.748 124 L CB -0.752 41.303 42.059 -0.006 0.000 0.891 124 L HN 0.272 nan 8.230 nan 0.000 0.431 125 E N -1.333 118.871 120.200 0.007 0.000 2.204 125 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 125 E C 2.173 178.809 176.600 0.059 0.000 0.989 125 E CA 1.058 57.478 56.400 0.033 0.000 0.824 125 E CB -0.109 29.608 29.700 0.030 0.000 0.756 125 E HN 0.630 nan 8.360 nan 0.000 0.477 126 S N 0.301 116.033 115.700 0.054 0.000 2.368 126 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 126 S C 1.756 176.458 174.600 0.170 0.000 1.029 126 S CA 1.087 59.361 58.200 0.123 0.000 0.988 126 S CB -0.181 63.139 63.200 0.199 0.000 0.838 126 S HN 0.284 nan 8.310 nan 0.000 0.462 127 E N 1.386 121.672 120.200 0.144 0.000 2.077 127 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 127 E C 2.102 178.812 176.600 0.182 0.000 0.989 127 E CA 1.140 57.662 56.400 0.203 0.000 0.800 127 E CB -0.527 29.265 29.700 0.154 0.000 0.746 127 E HN 0.728 nan 8.360 nan 0.000 0.452 128 E N 0.902 121.175 120.200 0.121 0.000 2.118 128 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 128 E C 2.049 178.726 176.600 0.128 0.000 0.992 128 E CA 0.842 57.304 56.400 0.103 0.000 0.804 128 E CB -0.067 29.675 29.700 0.071 0.000 0.741 128 E HN 0.349 nan 8.360 nan 0.000 0.458 129 E N -0.241 120.046 120.200 0.145 0.000 2.118 129 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 129 E C 2.012 178.771 176.600 0.264 0.000 0.992 129 E CA 0.931 57.432 56.400 0.169 0.000 0.804 129 E CB -0.129 29.656 29.700 0.141 0.000 0.741 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 H N -0.063 119.104 119.070 0.163 0.000 2.353 130 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 130 H C 2.206 177.657 175.328 0.205 0.000 1.090 130 H CA 1.092 57.266 56.048 0.211 0.000 1.327 130 H CB 0.132 30.008 29.762 0.191 0.000 1.383 130 H HN 0.103 nan 8.280 nan 0.000 0.508 131 I N 0.763 121.412 120.570 0.133 0.000 2.163 131 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 131 I C 2.371 178.515 176.117 0.045 0.000 1.085 131 I CA 1.574 62.889 61.300 0.026 0.000 1.347 131 I CB -0.279 37.740 38.000 0.033 0.000 1.044 131 I HN 0.346 nan 8.210 nan 0.000 0.408 132 D N 0.002 120.460 120.400 0.095 0.000 2.127 132 D HA -0.311 4.329 4.640 -0.000 0.000 0.190 132 D C 2.065 178.423 176.300 0.096 0.000 1.000 132 D CA 1.785 55.839 54.000 0.089 0.000 0.839 132 D CB -0.308 40.563 40.800 0.119 0.000 0.955 132 D HN 0.426 nan 8.370 nan 0.000 0.446 133 Y N 0.487 120.841 120.300 0.091 0.000 2.097 133 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 133 Y C 2.047 177.962 175.900 0.026 0.000 1.152 133 Y CA 1.292 59.442 58.100 0.083 0.000 1.136 133 Y CB -0.723 37.848 38.460 0.186 0.000 0.975 133 Y HN -0.006 nan 8.280 nan 0.000 0.498 134 L N 1.143 122.199 121.223 -0.277 0.000 2.013 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 134 L C 2.449 179.152 176.870 -0.279 0.000 1.073 134 L CA 2.094 56.715 54.840 -0.364 0.000 0.753 134 L CB -1.420 40.513 42.059 -0.211 0.000 0.890 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 E N -1.530 118.573 120.200 -0.162 0.000 2.106 135 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 135 E C 1.950 178.470 176.600 -0.133 0.000 0.984 135 E CA 1.541 57.869 56.400 -0.120 0.000 0.806 135 E CB -0.022 29.640 29.700 -0.064 0.000 0.750 135 E HN 0.506 nan 8.360 nan 0.000 0.458 136 T N 1.250 115.724 114.554 -0.133 0.000 2.708 136 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 136 T C 1.763 176.365 174.700 -0.163 0.000 1.037 136 T CA 0.984 63.019 62.100 -0.110 0.000 1.146 136 T CB -0.125 68.707 68.868 -0.060 0.000 0.865 136 T HN 0.052 nan 8.240 nan 0.000 0.435 137 Q N 0.469 120.095 119.800 -0.291 0.000 2.084 137 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 137 Q C 2.387 178.129 176.000 -0.430 0.000 0.978 137 Q CA 0.905 56.513 55.803 -0.327 0.000 0.844 137 Q CB -0.778 27.676 28.738 -0.473 0.000 0.898 137 Q HN 0.336 nan 8.270 nan 0.000 0.426 138 L N 0.109 121.134 121.223 -0.330 0.000 1.994 138 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 138 L C 2.320 179.056 176.870 -0.224 0.000 1.071 138 L CA 2.161 56.836 54.840 -0.275 0.000 0.745 138 L CB -1.725 40.224 42.059 -0.184 0.000 0.892 138 L HN 0.296 nan 8.230 nan 0.000 0.431 139 G N -0.598 108.105 108.800 -0.161 0.000 2.529 139 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.219 139 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.219 139 G C 1.772 176.610 174.900 -0.104 0.000 1.177 139 G CA 1.126 46.161 45.100 -0.108 0.000 0.773 139 G HN 0.369 nan 8.290 nan 0.000 0.573 140 L N 0.144 121.304 121.223 -0.106 0.000 2.043 140 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 140 L C 2.925 179.748 176.870 -0.079 0.000 1.075 140 L CA 0.855 55.678 54.840 -0.028 0.000 0.752 140 L CB -0.364 41.767 42.059 0.120 0.000 0.891 140 L HN 0.242 nan 8.230 nan 0.000 0.432 141 I N -0.713 119.667 120.570 -0.317 0.000 2.151 141 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 141 I C 2.696 178.740 176.117 -0.122 0.000 1.080 141 I CA 1.158 62.282 61.300 -0.292 0.000 1.339 141 I CB -0.351 37.397 38.000 -0.421 0.000 1.039 141 I HN 0.395 nan 8.210 nan 0.000 0.409 142 Q N 1.025 120.757 119.800 -0.112 0.000 2.084 142 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 142 Q C 2.089 178.068 176.000 -0.035 0.000 0.978 142 Q CA 1.580 57.345 55.803 -0.065 0.000 0.844 142 Q CB -0.386 28.316 28.738 -0.060 0.000 0.898 142 Q HN 0.574 nan 8.270 nan 0.000 0.426 143 K N 0.211 120.596 120.400 -0.026 0.000 2.021 143 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 143 K C 2.121 178.728 176.600 0.012 0.000 1.047 143 K CA 1.454 57.739 56.287 -0.005 0.000 0.943 143 K CB -0.095 32.406 32.500 0.002 0.000 0.725 143 K HN 0.221 nan 8.250 nan 0.000 0.439 144 V N -1.780 118.154 119.914 0.033 0.000 3.406 144 V HA 0.291 4.411 4.120 -0.000 0.000 0.263 144 V C 0.601 176.722 176.094 0.046 0.000 1.172 144 V CA 0.363 62.694 62.300 0.051 0.000 1.140 144 V CB -0.659 31.216 31.823 0.088 0.000 0.784 144 V HN 0.412 nan 8.190 nan 0.000 0.467 145 G N -0.045 108.775 108.800 0.032 0.000 2.712 145 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 145 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 145 G C -0.393 174.535 174.900 0.047 0.000 1.181 145 G CA -0.124 44.990 45.100 0.022 0.000 0.762 145 G HN 0.718 nan 8.290 nan 0.000 0.641 146 L N 0.478 121.713 121.223 0.020 0.000 2.083 146 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 146 L C 2.576 179.494 176.870 0.081 0.000 1.083 146 L CA 3.074 57.935 54.840 0.036 0.000 0.752 146 L CB -0.355 41.702 42.059 -0.003 0.000 0.899 146 L HN 0.790 nan 8.230 nan 0.000 0.433 147 E N -1.164 119.065 120.200 0.048 0.000 2.158 147 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 147 E C 1.716 178.343 176.600 0.046 0.000 0.982 147 E CA 0.774 57.196 56.400 0.037 0.000 0.823 147 E CB -0.231 29.477 29.700 0.012 0.000 0.766 147 E HN 0.511 nan 8.360 nan 0.000 0.468 148 N N 0.858 119.592 118.700 0.057 0.000 2.142 148 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 148 N C 1.597 177.152 175.510 0.075 0.000 1.023 148 N CA 0.873 53.952 53.050 0.049 0.000 0.852 148 N CB -0.497 38.020 38.487 0.050 0.000 0.998 148 N HN 0.215 nan 8.380 nan 0.000 0.424 149 Y N 1.703 122.012 120.300 0.015 0.000 2.097 149 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 149 Y C 2.099 178.061 175.900 0.103 0.000 1.152 149 Y CA 1.520 59.651 58.100 0.051 0.000 1.136 149 Y CB -0.432 38.021 38.460 -0.013 0.000 0.975 149 Y HN -0.007 nan 8.280 nan 0.000 0.498 150 L N 0.061 121.371 121.223 0.145 0.000 2.012 150 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 150 L C 2.690 179.542 176.870 -0.030 0.000 1.073 150 L CA 1.954 56.819 54.840 0.042 0.000 0.748 150 L CB -0.884 41.215 42.059 0.067 0.000 0.891 150 L HN 0.332 nan 8.230 nan 0.000 0.431 151 Q N 0.081 119.860 119.800 -0.035 0.000 2.077 151 Q HA -0.236 4.103 4.340 -0.000 0.000 0.206 151 Q C 2.215 178.122 176.000 -0.155 0.000 0.989 151 Q CA 2.145 57.896 55.803 -0.087 0.000 0.853 151 Q CB -0.038 28.665 28.738 -0.058 0.000 0.907 151 Q HN 0.390 nan 8.270 nan 0.000 0.418 152 S N -0.512 115.091 115.700 -0.162 0.000 2.537 152 S HA -0.118 4.352 4.470 -0.000 0.000 0.240 152 S C 0.190 174.466 174.600 -0.540 0.000 0.981 152 S CA 0.902 58.920 58.200 -0.304 0.000 0.948 152 S CB -0.147 62.858 63.200 -0.325 0.000 0.759 152 S HN 0.472 nan 8.310 nan 0.000 0.531 153 H N -1.040 117.843 119.070 -0.313 0.000 2.567 153 H HA 0.403 4.959 4.556 -0.000 0.000 0.267 153 H C 1.308 176.506 175.328 -0.216 0.000 1.148 153 H CA -0.182 55.694 56.048 -0.287 0.000 1.031 153 H CB 0.085 29.608 29.762 -0.399 0.000 1.691 153 H HN 0.253 nan 8.280 nan 0.000 0.588 154 M N -0.594 118.889 119.600 -0.195 0.000 2.081 154 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 154 M C 0.254 176.455 176.300 -0.164 0.000 1.075 154 M CA 1.502 56.659 55.300 -0.239 0.000 1.133 154 M CB -0.080 32.226 32.600 -0.490 0.000 1.330 154 M HN 0.358 nan 8.290 nan 0.000 0.414 155 H N 0.273 119.320 119.070 -0.038 0.000 2.482 155 H HA 0.228 4.784 4.556 -0.000 0.000 0.344 155 H C -0.273 175.023 175.328 -0.054 0.000 1.151 155 H CA -0.987 55.038 56.048 -0.037 0.000 1.300 155 H CB 0.864 30.602 29.762 -0.040 0.000 1.494 155 H HN 0.189 nan 8.280 nan 0.000 0.542 156 E N 0.000 120.263 120.200 0.105 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.424 56.400 0.040 0.000 0.976 156 E CB 0.000 29.722 29.700 0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440