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 2ge3_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVTIKPIRAE HVESFHRALD AVSRERKYLS FLEAPPLEAV RAFVLDXIEN DATA SEQUENCE DHPQFVAIAD GDVIGWCDIR RQDRATRAHC GTLGXGILPA YRNKGLGARL DATA SEQUENCE XRRTLDAAHE FGLHRIELSV HADNARAIAL YEKIGFAHEG RARDAVSIDG DATA SEQUENCE HYIDSLNXAI IFG 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.727 174.700 0.046 0.000 1.109 7 T CA 0.000 62.134 62.100 0.057 0.000 1.349 7 T CB 0.000 68.892 68.868 0.040 0.000 0.612 8 V N 3.418 123.353 119.914 0.036 0.000 2.427 8 V HA 0.629 4.749 4.120 0.000 0.000 0.286 8 V C 0.454 176.548 176.094 0.001 0.000 1.034 8 V CA -0.469 61.829 62.300 -0.004 0.000 0.893 8 V CB 1.721 33.533 31.823 -0.018 0.000 0.982 8 V HN 0.977 nan 8.190 nan 0.000 0.452 9 T N 5.850 120.401 114.554 -0.004 0.000 2.859 9 T HA 0.671 5.021 4.350 0.000 0.000 0.281 9 T C -0.274 174.432 174.700 0.010 0.000 1.005 9 T CA -0.211 61.895 62.100 0.011 0.000 1.025 9 T CB 1.291 70.173 68.868 0.024 0.000 0.977 9 T HN 0.394 nan 8.240 nan 0.000 0.458 10 I N 3.804 124.392 120.570 0.031 0.000 2.354 10 I HA 0.521 4.691 4.170 0.000 0.000 0.292 10 I C 0.095 176.290 176.117 0.131 0.000 0.989 10 I CA -0.612 60.725 61.300 0.062 0.000 1.188 10 I CB 1.093 39.114 38.000 0.035 0.000 1.342 10 I HN 0.605 nan 8.210 nan 0.000 0.457 11 K N 5.757 126.265 120.400 0.179 0.000 2.555 11 K HA 0.625 4.945 4.320 0.000 0.000 0.279 11 K C -3.188 173.486 176.600 0.123 0.000 0.986 11 K CA -1.967 54.446 56.287 0.210 0.000 0.880 11 K CB 1.665 34.229 32.500 0.107 0.000 1.474 11 K HN 0.009 nan 8.250 nan 0.000 0.433 12 P HA -0.006 nan 4.420 nan 0.000 0.268 12 P C -0.036 177.137 177.300 -0.211 0.000 1.204 12 P CA -0.323 62.488 63.100 -0.482 0.000 0.768 12 P CB 0.312 31.791 31.700 -0.367 0.000 0.842 13 I N 4.199 124.611 120.570 -0.264 0.000 2.752 13 I HA -0.013 4.157 4.170 0.000 0.000 0.287 13 I C 0.735 176.882 176.117 0.050 0.000 1.188 13 I CA 0.530 61.795 61.300 -0.060 0.000 1.427 13 I CB 0.092 37.973 38.000 -0.199 0.000 1.365 13 I HN 0.397 nan 8.210 nan 0.000 0.585 14 R N 5.077 125.730 120.500 0.255 0.000 2.807 14 R HA 0.490 4.830 4.340 0.000 0.000 0.276 14 R C 0.815 177.065 176.300 -0.084 0.000 0.979 14 R CA -0.413 55.664 56.100 -0.038 0.000 0.928 14 R CB 1.194 31.394 30.300 -0.167 0.000 1.191 14 R HN 0.675 nan 8.270 nan 0.000 0.471 15 A N 1.359 124.125 122.820 -0.090 0.000 2.001 15 A HA -0.332 3.988 4.320 0.000 0.000 0.224 15 A C 1.930 179.459 177.584 -0.092 0.000 1.203 15 A CA 2.396 54.389 52.037 -0.073 0.000 0.667 15 A CB -0.674 18.284 19.000 -0.069 0.000 0.823 15 A HN 0.946 nan 8.150 nan 0.000 0.473 16 E N -1.161 118.920 120.200 -0.198 0.000 2.160 16 E HA -0.263 4.087 4.350 0.000 0.000 0.195 16 E C 1.486 177.990 176.600 -0.161 0.000 0.991 16 E CA 1.341 57.605 56.400 -0.225 0.000 0.810 16 E CB -0.250 29.246 29.700 -0.340 0.000 0.742 16 E HN 0.837 nan 8.360 nan 0.000 0.466 17 H N -0.470 118.612 119.070 0.020 0.000 2.548 17 H HA 0.019 4.575 4.556 0.000 0.000 0.268 17 H C 2.227 177.622 175.328 0.112 0.000 0.975 17 H CA 0.623 56.703 56.048 0.054 0.000 1.195 17 H CB 0.223 30.004 29.762 0.030 0.000 1.397 17 H HN 0.090 nan 8.280 nan 0.000 0.572 18 V N 1.580 121.605 119.914 0.186 0.000 2.255 18 V HA -0.313 3.807 4.120 0.000 0.000 0.247 18 V C 2.705 178.933 176.094 0.224 0.000 1.051 18 V CA 2.382 64.816 62.300 0.223 0.000 1.018 18 V CB -0.393 31.509 31.823 0.133 0.000 0.641 18 V HN 0.416 nan 8.190 nan 0.000 0.445 19 E N 0.365 120.649 120.200 0.139 0.000 2.058 19 E HA -0.256 4.094 4.350 0.000 0.000 0.194 19 E C 2.305 178.999 176.600 0.156 0.000 0.997 19 E CA 2.216 58.686 56.400 0.118 0.000 0.801 19 E CB -0.707 29.032 29.700 0.063 0.000 0.746 19 E HN 0.430 nan 8.360 nan 0.000 0.450 20 S N -1.403 114.396 115.700 0.166 0.000 2.383 20 S HA -0.113 4.357 4.470 0.000 0.000 0.227 20 S C 1.560 176.263 174.600 0.172 0.000 1.026 20 S CA 0.979 59.273 58.200 0.157 0.000 0.981 20 S CB -0.650 62.648 63.200 0.164 0.000 0.818 20 S HN 0.483 nan 8.310 nan 0.000 0.472 21 F N 2.346 122.340 119.950 0.074 0.000 2.069 21 F HA -0.100 4.427 4.527 0.000 0.000 0.298 21 F C 2.065 177.832 175.800 -0.055 0.000 1.113 21 F CA 2.377 60.382 58.000 0.009 0.000 1.214 21 F CB -1.402 37.607 39.000 0.015 0.000 0.978 21 F HN 0.429 nan 8.300 nan 0.000 0.474 22 H N 0.104 118.946 119.070 -0.380 0.000 2.325 22 H HA -0.222 4.334 4.556 0.000 0.000 0.293 22 H C 2.540 177.707 175.328 -0.269 0.000 1.106 22 H CA 2.659 58.491 56.048 -0.360 0.000 1.247 22 H CB -0.290 29.392 29.762 -0.133 0.000 1.359 22 H HN 0.249 nan 8.280 nan 0.000 0.488 23 R N -0.631 119.785 120.500 -0.140 0.000 2.092 23 R HA -0.049 4.291 4.340 0.000 0.000 0.231 23 R C 2.553 178.771 176.300 -0.136 0.000 1.119 23 R CA 0.992 57.018 56.100 -0.124 0.000 0.970 23 R CB -0.227 30.079 30.300 0.010 0.000 0.864 23 R HN 0.450 nan 8.270 nan 0.000 0.440 24 A N 0.790 123.545 122.820 -0.107 0.000 1.898 24 A HA -0.149 4.171 4.320 0.000 0.000 0.216 24 A C 1.988 179.539 177.584 -0.055 0.000 1.181 24 A CA 0.979 53.033 52.037 0.029 0.000 0.620 24 A CB -0.476 18.657 19.000 0.221 0.000 0.819 24 A HN 0.261 nan 8.150 nan 0.000 0.442 25 L N 0.359 121.271 121.223 -0.519 0.000 2.017 25 L HA -0.156 4.184 4.340 0.000 0.000 0.208 25 L C 1.964 178.636 176.870 -0.330 0.000 1.073 25 L CA 2.816 57.253 54.840 -0.673 0.000 0.745 25 L CB -0.743 40.669 42.059 -1.078 0.000 0.894 25 L HN 0.475 nan 8.230 nan 0.000 0.432 26 D N -0.659 119.512 120.400 -0.381 0.000 2.104 26 D HA -0.201 4.439 4.640 0.000 0.000 0.194 26 D C 2.109 178.320 176.300 -0.147 0.000 0.994 26 D CA 1.562 55.393 54.000 -0.282 0.000 0.830 26 D CB -0.069 40.499 40.800 -0.387 0.000 0.959 26 D HN 0.455 nan 8.370 nan 0.000 0.452 27 A N -0.245 122.517 122.820 -0.097 0.000 1.902 27 A HA -0.105 4.215 4.320 0.000 0.000 0.217 27 A C 2.517 180.109 177.584 0.014 0.000 1.181 27 A CA 1.642 53.666 52.037 -0.021 0.000 0.623 27 A CB -0.772 18.239 19.000 0.018 0.000 0.818 27 A HN 0.219 nan 8.150 nan 0.000 0.443 28 V N -0.111 119.836 119.914 0.056 0.000 2.358 28 V HA -0.196 3.924 4.120 0.000 0.000 0.246 28 V C 2.728 178.817 176.094 -0.008 0.000 1.047 28 V CA 2.208 64.567 62.300 0.099 0.000 1.035 28 V CB -0.822 31.146 31.823 0.242 0.000 0.658 28 V HN 0.545 nan 8.190 nan 0.000 0.452 29 S N -0.301 115.309 115.700 -0.149 0.000 2.383 29 S HA -0.172 4.298 4.470 0.000 0.000 0.229 29 S C 2.032 176.553 174.600 -0.130 0.000 1.030 29 S CA 1.257 59.289 58.200 -0.280 0.000 1.002 29 S CB -0.309 62.666 63.200 -0.374 0.000 0.829 29 S HN 0.533 nan 8.310 nan 0.000 0.467 30 R N 1.010 121.463 120.500 -0.078 0.000 2.189 30 R HA 0.012 4.352 4.340 0.000 0.000 0.218 30 R C 1.849 178.124 176.300 -0.042 0.000 1.074 30 R CA 0.750 56.821 56.100 -0.050 0.000 0.991 30 R CB -0.222 30.056 30.300 -0.036 0.000 0.883 30 R HN 0.579 nan 8.270 nan 0.000 0.457 31 E N 0.661 120.842 120.200 -0.032 0.000 2.204 31 E HA -0.104 4.246 4.350 0.000 0.000 0.194 31 E C 0.231 176.756 176.600 -0.124 0.000 0.989 31 E CA 0.225 56.595 56.400 -0.050 0.000 0.824 31 E CB -0.062 29.647 29.700 0.016 0.000 0.756 31 E HN 0.146 nan 8.360 nan 0.000 0.477 32 R N -0.185 120.244 120.500 -0.118 0.000 3.651 32 R HA -0.229 4.111 4.340 0.000 0.000 0.292 32 R C 0.746 176.953 176.300 -0.155 0.000 1.161 32 R CA 1.318 57.355 56.100 -0.106 0.000 0.787 32 R CB -1.580 28.677 30.300 -0.072 0.000 1.249 32 R HN 0.340 nan 8.270 nan 0.000 0.476 33 K N -2.321 117.880 120.400 -0.332 0.000 2.554 33 K HA 0.110 4.430 4.320 0.000 0.000 0.211 33 K C 0.455 176.808 176.600 -0.411 0.000 1.226 33 K CA -0.136 55.918 56.287 -0.388 0.000 1.025 33 K CB 0.504 32.691 32.500 -0.521 0.000 1.021 33 K HN 0.243 nan 8.250 nan 0.000 0.600 34 Y N 0.885 121.167 120.300 -0.030 0.000 2.736 34 Y HA 0.365 4.915 4.550 0.000 0.000 0.272 34 Y C 0.798 176.478 175.900 -0.366 0.000 1.118 34 Y CA -0.980 56.994 58.100 -0.209 0.000 1.248 34 Y CB 0.724 39.092 38.460 -0.154 0.000 1.437 34 Y HN -0.186 nan 8.280 nan 0.000 0.481 35 L N 0.504 121.691 121.223 -0.060 0.000 2.387 35 L HA 0.281 4.622 4.340 0.000 0.000 0.266 35 L C 1.402 178.303 176.870 0.051 0.000 1.059 35 L CA -0.274 54.512 54.840 -0.089 0.000 0.801 35 L CB 1.377 43.224 42.059 -0.352 0.000 1.223 35 L HN 0.103 nan 8.230 nan 0.000 0.456 36 S N -0.122 115.706 115.700 0.214 0.000 2.489 36 S HA 0.013 4.483 4.470 0.000 0.000 0.228 36 S C 0.322 175.148 174.600 0.376 0.000 0.995 36 S CA 0.018 58.412 58.200 0.323 0.000 0.934 36 S CB -0.405 62.990 63.200 0.325 0.000 0.771 36 S HN 0.393 nan 8.310 nan 0.000 0.522 37 F N 0.023 120.011 119.950 0.062 0.000 2.440 37 F HA 0.705 5.232 4.527 0.000 0.000 0.328 37 F C 0.668 176.484 175.800 0.027 0.000 1.070 37 F CA -2.309 55.708 58.000 0.028 0.000 1.011 37 F CB 0.480 39.475 39.000 -0.008 0.000 1.226 37 F HN -0.211 nan 8.300 nan 0.000 0.491 38 L N -0.611 120.687 121.223 0.124 0.000 2.556 38 L HA 0.364 4.704 4.340 0.000 0.000 0.226 38 L C 0.243 177.117 176.870 0.006 0.000 1.089 38 L CA 0.355 55.209 54.840 0.023 0.000 0.864 38 L CB 0.134 42.209 42.059 0.028 0.000 1.067 38 L HN 0.832 nan 8.230 nan 0.000 0.477 39 E N -0.191 120.051 120.200 0.069 0.000 2.413 39 E HA 0.601 4.952 4.350 0.000 0.000 0.277 39 E C -1.165 175.532 176.600 0.163 0.000 0.958 39 E CA -0.604 55.824 56.400 0.047 0.000 0.779 39 E CB 2.026 31.752 29.700 0.044 0.000 1.278 39 E HN 0.012 nan 8.360 nan 0.000 0.456 40 A N 2.642 125.492 122.820 0.049 0.000 2.406 40 A HA 0.474 4.794 4.320 0.000 0.000 0.243 40 A C -2.296 175.344 177.584 0.093 0.000 1.082 40 A CA -0.894 51.194 52.037 0.085 0.000 0.786 40 A CB -0.353 18.462 19.000 -0.308 0.000 1.029 40 A HN 0.440 nan 8.150 nan 0.000 0.495 41 P HA 0.281 nan 4.420 nan 0.000 0.271 41 P C -2.506 174.868 177.300 0.124 0.000 1.233 41 P CA -0.993 62.108 63.100 0.002 0.000 0.789 41 P CB -0.445 31.183 31.700 -0.121 0.000 0.951 42 P HA 0.095 nan 4.420 nan 0.000 0.272 42 P C 1.202 178.440 177.300 -0.105 0.000 1.230 42 P CA -0.169 62.949 63.100 0.029 0.000 0.788 42 P CB 0.360 32.053 31.700 -0.011 0.000 0.949 43 L N 0.925 121.916 121.223 -0.388 0.000 2.089 43 L HA -0.261 4.079 4.340 0.000 0.000 0.213 43 L C 1.892 178.642 176.870 -0.199 0.000 1.079 43 L CA 1.876 56.384 54.840 -0.553 0.000 0.758 43 L CB -0.269 41.501 42.059 -0.483 0.000 0.891 43 L HN 0.429 nan 8.230 nan 0.000 0.433 44 E N -0.379 119.749 120.200 -0.119 0.000 2.072 44 E HA -0.119 4.231 4.350 0.000 0.000 0.190 44 E C 2.180 178.771 176.600 -0.015 0.000 0.982 44 E CA 1.186 57.553 56.400 -0.054 0.000 0.803 44 E CB -0.313 29.361 29.700 -0.044 0.000 0.755 44 E HN 0.504 nan 8.360 nan 0.000 0.453 45 A N 0.920 123.732 122.820 -0.013 0.000 1.908 45 A HA -0.163 4.157 4.320 0.000 0.000 0.218 45 A C 2.556 180.180 177.584 0.067 0.000 1.181 45 A CA 1.636 53.681 52.037 0.012 0.000 0.627 45 A CB -0.678 18.310 19.000 -0.021 0.000 0.818 45 A HN 0.154 nan 8.150 nan 0.000 0.445 46 V N -0.301 119.653 119.914 0.068 0.000 2.515 46 V HA -0.173 3.947 4.120 0.000 0.000 0.250 46 V C 2.660 178.901 176.094 0.245 0.000 1.058 46 V CA 1.812 64.219 62.300 0.178 0.000 1.064 46 V CB -0.755 31.171 31.823 0.171 0.000 0.675 46 V HN 0.497 nan 8.190 nan 0.000 0.461 47 R N 0.203 120.777 120.500 0.123 0.000 2.062 47 R HA -0.109 4.231 4.340 0.000 0.000 0.231 47 R C 2.435 178.778 176.300 0.073 0.000 1.136 47 R CA 1.674 57.825 56.100 0.085 0.000 0.948 47 R CB -0.710 29.607 30.300 0.028 0.000 0.845 47 R HN 0.485 nan 8.270 nan 0.000 0.430 48 A N 0.843 123.706 122.820 0.072 0.000 1.873 48 A HA -0.251 4.069 4.320 0.000 0.000 0.218 48 A C 2.106 179.734 177.584 0.074 0.000 1.193 48 A CA 1.779 53.850 52.037 0.056 0.000 0.629 48 A CB -1.033 18.001 19.000 0.056 0.000 0.826 48 A HN 0.488 nan 8.150 nan 0.000 0.447 49 F N 0.700 120.646 119.950 -0.008 0.000 2.065 49 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 49 F C 2.225 178.020 175.800 -0.009 0.000 1.112 49 F CA 2.374 60.373 58.000 -0.003 0.000 1.212 49 F CB -0.428 38.578 39.000 0.011 0.000 0.975 49 F HN 0.039 nan 8.300 nan 0.000 0.476 50 V N 1.157 120.971 119.914 -0.167 0.000 2.343 50 V HA -0.312 3.808 4.120 0.000 0.000 0.247 50 V C 2.363 178.290 176.094 -0.278 0.000 1.051 50 V CA 2.153 64.262 62.300 -0.318 0.000 1.036 50 V CB -0.681 31.115 31.823 -0.045 0.000 0.654 50 V HN 0.433 nan 8.190 nan 0.000 0.451 51 L N -0.244 120.884 121.223 -0.159 0.000 2.156 51 L HA -0.010 4.330 4.340 0.000 0.000 0.208 51 L C 1.403 178.172 176.870 -0.168 0.000 1.095 51 L CA 0.682 55.441 54.840 -0.135 0.000 0.770 51 L CB -0.606 41.407 42.059 -0.076 0.000 0.914 51 L HN 0.410 nan 8.230 nan 0.000 0.439 55 E N 1.936 122.042 120.200 -0.155 0.000 2.065 55 E HA -0.206 4.144 4.350 0.000 0.000 0.201 55 E C 1.123 177.653 176.600 -0.117 0.000 1.016 55 E CA 1.815 58.143 56.400 -0.121 0.000 0.818 55 E CB -0.257 29.371 29.700 -0.120 0.000 0.749 55 E HN 0.403 nan 8.360 nan 0.000 0.453 56 N N 1.034 119.606 118.700 -0.214 0.000 2.461 56 N HA -0.072 4.668 4.740 0.000 0.000 0.188 56 N C -0.273 175.217 175.510 -0.034 0.000 1.134 56 N CA 0.539 53.459 53.050 -0.218 0.000 0.878 56 N CB 0.044 38.157 38.487 -0.623 0.000 0.972 56 N HN 0.119 nan 8.380 nan 0.000 0.456 57 D N 0.011 120.395 120.400 -0.027 0.000 2.800 57 D HA -0.198 4.442 4.640 0.000 0.000 0.232 57 D C -0.769 175.630 176.300 0.165 0.000 1.137 57 D CA 0.651 54.721 54.000 0.117 0.000 0.718 57 D CB -1.812 39.151 40.800 0.271 0.000 1.084 57 D HN 0.513 nan 8.370 nan 0.000 0.432 58 H N -0.373 118.612 119.070 -0.142 0.000 2.525 58 H HA 0.384 4.940 4.556 -0.000 0.000 0.339 58 H C -1.907 173.315 175.328 -0.177 0.000 1.109 58 H CA -2.118 53.760 56.048 -0.284 0.000 1.352 58 H CB 0.812 30.422 29.762 -0.253 0.000 1.461 58 H HN 0.034 nan 8.280 nan 0.000 0.533 59 P HA -0.004 nan 4.420 nan 0.000 0.265 59 P C -0.942 176.410 177.300 0.087 0.000 1.222 59 P CA 0.257 63.423 63.100 0.110 0.000 0.767 59 P CB 0.396 32.230 31.700 0.223 0.000 0.801 60 Q N 3.295 123.020 119.800 -0.124 0.000 2.406 60 Q HA 0.435 4.775 4.340 0.000 0.000 0.244 60 Q C -1.867 173.931 176.000 -0.337 0.000 0.884 60 Q CA -0.372 55.362 55.803 -0.114 0.000 0.813 60 Q CB 0.489 29.121 28.738 -0.177 0.000 1.368 60 Q HN 0.195 nan 8.270 nan 0.000 0.439 61 F N 2.244 122.200 119.950 0.010 0.000 2.508 61 F HA 0.652 5.179 4.527 0.000 0.000 0.325 61 F C -0.019 175.780 175.800 -0.002 0.000 1.090 61 F CA -0.840 57.157 58.000 -0.005 0.000 0.945 61 F CB 1.954 40.960 39.000 0.010 0.000 1.156 61 F HN 0.298 nan 8.300 nan 0.000 0.463 62 V N 0.108 120.073 119.914 0.085 0.000 2.815 62 V HA 0.971 5.091 4.120 0.000 0.000 0.314 62 V C -0.579 175.527 176.094 0.021 0.000 1.064 62 V CA -1.143 61.176 62.300 0.032 0.000 0.952 62 V CB 1.341 33.076 31.823 -0.148 0.000 1.020 62 V HN 0.949 nan 8.190 nan 0.000 0.439 63 A N 4.433 127.265 122.820 0.019 0.000 2.288 63 A HA 0.889 5.209 4.320 0.000 0.000 0.320 63 A C -0.668 176.869 177.584 -0.078 0.000 1.217 63 A CA -0.572 51.446 52.037 -0.031 0.000 0.840 63 A CB 0.490 19.459 19.000 -0.050 0.000 1.179 63 A HN 0.893 nan 8.150 nan 0.000 0.504 64 I N 1.928 122.449 120.570 -0.081 0.000 2.436 64 I HA 0.576 4.746 4.170 0.000 0.000 0.289 64 I C 0.209 176.282 176.117 -0.073 0.000 1.010 64 I CA -0.131 61.125 61.300 -0.074 0.000 1.098 64 I CB 2.136 40.107 38.000 -0.049 0.000 1.266 64 I HN 0.704 nan 8.210 nan 0.000 0.434 65 A N 3.930 126.696 122.820 -0.090 0.000 2.375 65 A HA 0.634 4.954 4.320 0.000 0.000 0.291 65 A C -0.434 177.153 177.584 0.005 0.000 1.160 65 A CA -0.325 51.683 52.037 -0.048 0.000 0.747 65 A CB 0.419 19.359 19.000 -0.101 0.000 1.170 65 A HN 0.872 nan 8.150 nan 0.000 0.458 66 D N 1.785 122.203 120.400 0.031 0.000 2.846 66 D HA -0.107 4.533 4.640 0.000 0.000 0.231 66 D C 1.069 177.397 176.300 0.048 0.000 1.102 66 D CA 2.149 56.175 54.000 0.044 0.000 0.744 66 D CB -1.173 39.659 40.800 0.054 0.000 1.092 66 D HN 1.971 nan 8.370 nan 0.000 0.437 67 G N 0.007 108.838 108.800 0.052 0.000 2.309 67 G HA2 -0.329 3.631 3.960 0.000 0.000 0.286 67 G HA3 -0.329 3.631 3.960 0.000 0.000 0.286 67 G C -0.203 174.746 174.900 0.081 0.000 1.002 67 G CA 0.781 45.925 45.100 0.073 0.000 0.786 67 G HN 0.517 nan 8.290 nan 0.000 0.511 68 D N -0.703 119.731 120.400 0.058 0.000 2.256 68 D HA 0.453 5.093 4.640 0.000 0.000 0.246 68 D C 0.387 176.708 176.300 0.034 0.000 1.042 68 D CA -0.505 53.532 54.000 0.062 0.000 0.841 68 D CB 2.011 42.845 40.800 0.057 0.000 1.223 68 D HN -0.025 nan 8.370 nan 0.000 0.470 69 V N 3.680 123.636 119.914 0.069 0.000 2.446 69 V HA -0.005 4.115 4.120 0.000 0.000 0.276 69 V C 1.525 177.658 176.094 0.065 0.000 1.030 69 V CA 0.003 62.346 62.300 0.073 0.000 1.033 69 V CB 0.494 32.429 31.823 0.186 0.000 0.993 69 V HN 0.485 nan 8.190 nan 0.000 0.477 70 I N 2.286 122.835 120.570 -0.036 0.000 4.018 70 I HA 0.547 4.717 4.170 0.000 0.000 0.337 70 I C 0.465 176.576 176.117 -0.010 0.000 1.327 70 I CA 0.352 61.590 61.300 -0.102 0.000 1.100 70 I CB 0.203 37.873 38.000 -0.551 0.000 1.025 70 I HN 0.597 nan 8.210 nan 0.000 0.396 71 G N 1.099 109.963 108.800 0.106 0.000 2.547 71 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 71 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 71 G C -2.522 172.555 174.900 0.295 0.000 1.471 71 G CA -0.308 44.849 45.100 0.095 0.000 0.798 71 G HN 0.498 nan 8.290 nan 0.000 0.504 72 W N -1.168 120.202 121.300 0.116 0.000 3.137 72 W HA 0.730 5.390 4.660 0.000 0.000 0.324 72 W C -1.486 175.113 176.519 0.132 0.000 1.253 72 W CA -1.677 55.746 57.345 0.130 0.000 1.183 72 W CB 1.191 30.804 29.460 0.255 0.000 1.424 72 W HN 0.928 nan 8.180 nan 0.000 0.566 73 C N 4.373 123.834 119.300 0.268 0.000 2.811 73 C HA 0.712 5.172 4.460 0.000 0.000 0.352 73 C C -1.658 173.523 174.990 0.319 0.000 1.098 73 C CA -0.161 58.968 59.018 0.186 0.000 1.295 73 C CB 0.321 28.122 27.740 0.102 0.000 1.758 73 C HN 0.818 nan 8.230 nan 0.000 0.488 74 D N 3.711 124.299 120.400 0.312 0.000 2.602 74 D HA 0.654 5.294 4.640 0.000 0.000 0.236 74 D C -1.154 175.269 176.300 0.204 0.000 1.209 74 D CA -0.432 53.731 54.000 0.272 0.000 0.831 74 D CB 0.964 41.950 40.800 0.311 0.000 1.478 74 D HN 0.477 nan 8.370 nan 0.000 0.438 75 I N 0.468 121.125 120.570 0.145 0.000 2.439 75 I HA 0.354 4.524 4.170 0.000 0.000 0.283 75 I C -0.475 175.640 176.117 -0.004 0.000 1.023 75 I CA -0.828 60.514 61.300 0.070 0.000 1.100 75 I CB 1.402 39.435 38.000 0.055 0.000 1.238 75 I HN 0.096 nan 8.210 nan 0.000 0.445 76 R N 5.451 125.963 120.500 0.020 0.000 2.207 76 R HA 0.414 4.754 4.340 0.000 0.000 0.334 76 R C -0.001 176.202 176.300 -0.162 0.000 1.013 76 R CA -0.739 55.348 56.100 -0.021 0.000 0.858 76 R CB 1.071 31.457 30.300 0.144 0.000 1.094 76 R HN 0.487 nan 8.270 nan 0.000 0.457 77 R N 2.406 122.638 120.500 -0.447 0.000 2.585 77 R HA -0.059 4.281 4.340 0.000 0.000 0.275 77 R C -0.159 176.062 176.300 -0.131 0.000 1.018 77 R CA 0.056 55.941 56.100 -0.357 0.000 1.072 77 R CB 0.638 30.568 30.300 -0.618 0.000 0.953 77 R HN 0.458 nan 8.270 nan 0.000 0.419 78 Q N 2.688 122.453 119.800 -0.059 0.000 2.364 78 Q HA -0.042 4.298 4.340 0.000 0.000 0.267 78 Q C 0.197 176.222 176.000 0.041 0.000 0.999 78 Q CA 0.073 55.877 55.803 0.002 0.000 0.886 78 Q CB 0.906 29.644 28.738 0.000 0.000 1.243 78 Q HN 0.631 nan 8.270 nan 0.000 0.415 79 D N 1.639 122.074 120.400 0.058 0.000 2.083 79 D HA -0.107 4.533 4.640 0.000 0.000 0.199 79 D C 0.396 176.738 176.300 0.070 0.000 0.980 79 D CA 0.752 54.795 54.000 0.073 0.000 0.851 79 D CB -0.035 40.805 40.800 0.067 0.000 0.997 79 D HN 0.432 nan 8.370 nan 0.000 0.449 80 R N 0.801 121.337 120.500 0.060 0.000 2.669 80 R HA -0.137 4.203 4.340 0.000 0.000 0.283 80 R C 1.076 177.420 176.300 0.072 0.000 0.851 80 R CA 0.309 56.444 56.100 0.059 0.000 1.126 80 R CB 0.285 30.616 30.300 0.053 0.000 0.883 80 R HN 0.123 nan 8.270 nan 0.000 0.418 81 A N 3.272 126.131 122.820 0.066 0.000 1.948 81 A HA -0.223 4.097 4.320 0.000 0.000 0.220 81 A C 1.965 179.600 177.584 0.084 0.000 1.177 81 A CA 2.066 54.145 52.037 0.070 0.000 0.636 81 A CB -0.742 18.288 19.000 0.049 0.000 0.815 81 A HN 0.929 nan 8.150 nan 0.000 0.449 82 T N -3.362 111.240 114.554 0.080 0.000 3.072 82 T HA 0.021 4.371 4.350 0.000 0.000 0.266 82 T C 1.483 176.297 174.700 0.190 0.000 1.127 82 T CA 0.947 63.102 62.100 0.092 0.000 1.107 82 T CB -0.083 68.826 68.868 0.068 0.000 0.910 82 T HN 0.445 nan 8.240 nan 0.000 0.513 83 R N 0.030 120.639 120.500 0.181 0.000 2.476 83 R HA 0.496 4.836 4.340 0.000 0.000 0.276 83 R C 2.254 178.630 176.300 0.128 0.000 0.941 83 R CA 0.604 56.800 56.100 0.162 0.000 1.088 83 R CB -0.131 30.211 30.300 0.070 0.000 1.216 83 R HN 0.460 nan 8.270 nan 0.000 0.533 84 A N 2.001 124.934 122.820 0.189 0.000 2.178 84 A HA -0.161 4.159 4.320 0.000 0.000 0.218 84 A C 1.635 179.333 177.584 0.190 0.000 1.157 84 A CA 1.103 53.231 52.037 0.152 0.000 0.689 84 A CB -0.747 18.342 19.000 0.150 0.000 0.787 84 A HN 0.394 nan 8.150 nan 0.000 0.465 85 H N -1.719 117.405 119.070 0.090 0.000 2.556 85 H HA 0.132 4.688 4.556 0.000 0.000 0.268 85 H C 0.020 175.431 175.328 0.138 0.000 0.996 85 H CA 0.396 56.520 56.048 0.127 0.000 1.157 85 H CB -1.282 28.547 29.762 0.111 0.000 1.355 85 H HN 0.378 nan 8.280 nan 0.000 0.597 86 C N 0.642 119.760 119.300 -0.304 0.000 2.529 86 C HA 0.853 5.313 4.460 0.000 0.000 0.329 86 C C 0.978 175.893 174.990 -0.125 0.000 1.194 86 C CA -0.271 58.588 59.018 -0.266 0.000 1.779 86 C CB 1.535 29.072 27.740 -0.338 0.000 2.322 86 C HN 0.664 nan 8.230 nan 0.000 0.500 87 G N 0.514 109.260 108.800 -0.091 0.000 2.574 87 G HA2 0.690 4.650 3.960 0.000 0.000 0.299 87 G HA3 0.690 4.650 3.960 0.000 0.000 0.299 87 G C -1.271 173.606 174.900 -0.038 0.000 1.298 87 G CA -0.231 44.824 45.100 -0.075 0.000 0.952 87 G HN 0.651 nan 8.290 nan 0.000 0.477 88 T N 1.200 115.745 114.554 -0.016 0.000 2.770 88 T HA 0.409 4.759 4.350 0.000 0.000 0.283 88 T C -0.129 174.590 174.700 0.032 0.000 0.988 88 T CA -0.212 61.892 62.100 0.006 0.000 0.957 88 T CB 1.310 70.189 68.868 0.019 0.000 0.930 88 T HN 0.427 nan 8.240 nan 0.000 0.443 89 L N 3.502 124.731 121.223 0.009 0.000 2.326 89 L HA 0.742 5.082 4.340 0.000 0.000 0.278 89 L C 0.511 177.402 176.870 0.035 0.000 1.092 89 L CA 0.241 55.092 54.840 0.018 0.000 0.810 89 L CB 0.446 42.472 42.059 -0.054 0.000 1.153 89 L HN 0.770 nan 8.230 nan 0.000 0.439 93 I N 1.006 121.273 120.570 -0.504 0.000 2.619 93 I HA 0.354 4.524 4.170 0.000 0.000 0.292 93 I C 0.116 176.197 176.117 -0.060 0.000 1.100 93 I CA -0.851 60.325 61.300 -0.206 0.000 1.043 93 I CB 2.282 40.187 38.000 -0.159 0.000 1.239 93 I HN 0.298 nan 8.210 nan 0.000 0.420 94 L N 6.458 127.730 121.223 0.081 0.000 2.483 94 L HA 0.085 4.425 4.340 0.000 0.000 0.275 94 L C -1.336 175.612 176.870 0.131 0.000 1.220 94 L CA -1.048 53.881 54.840 0.147 0.000 0.833 94 L CB 0.371 42.569 42.059 0.231 0.000 1.102 94 L HN 0.368 nan 8.230 nan 0.000 0.490 95 P HA -0.224 nan 4.420 nan 0.000 0.216 95 P C 1.241 178.525 177.300 -0.028 0.000 1.153 95 P CA 1.661 64.773 63.100 0.020 0.000 0.858 95 P CB 0.150 31.867 31.700 0.028 0.000 0.789 96 A N -2.010 120.771 122.820 -0.064 0.000 2.076 96 A HA -0.204 4.116 4.320 0.000 0.000 0.220 96 A C 1.523 178.808 177.584 -0.498 0.000 1.160 96 A CA 1.522 53.386 52.037 -0.288 0.000 0.653 96 A CB -1.674 17.085 19.000 -0.402 0.000 0.801 96 A HN 0.247 nan 8.150 nan 0.000 0.455 97 Y N -0.635 119.646 120.300 -0.031 0.000 2.458 97 Y HA 0.218 4.768 4.550 0.000 0.000 0.256 97 Y C 1.163 177.025 175.900 -0.064 0.000 1.159 97 Y CA -0.364 57.713 58.100 -0.039 0.000 1.261 97 Y CB 0.183 38.625 38.460 -0.030 0.000 1.119 97 Y HN 0.153 nan 8.280 nan 0.000 0.524 98 R N 0.889 121.389 120.500 0.001 0.000 2.679 98 R HA 0.042 4.382 4.340 0.000 0.000 0.269 98 R C 0.637 176.898 176.300 -0.066 0.000 1.076 98 R CA 0.025 56.090 56.100 -0.057 0.000 1.160 98 R CB 0.040 30.276 30.300 -0.106 0.000 1.054 98 R HN 0.299 nan 8.270 nan 0.000 0.507 99 N N 0.179 118.830 118.700 -0.081 0.000 2.747 99 N HA -0.198 4.542 4.740 0.000 0.000 0.249 99 N C -0.753 174.726 175.510 -0.051 0.000 1.107 99 N CA 0.728 53.734 53.050 -0.073 0.000 0.707 99 N CB -0.178 38.267 38.487 -0.071 0.000 1.054 99 N HN 0.521 nan 8.380 nan 0.000 0.555 100 K N -0.621 119.756 120.400 -0.038 0.000 2.644 100 K HA 0.221 4.541 4.320 0.000 0.000 0.198 100 K C 0.842 177.433 176.600 -0.014 0.000 1.113 100 K CA 0.427 56.701 56.287 -0.022 0.000 1.073 100 K CB 0.853 33.346 32.500 -0.012 0.000 0.811 100 K HN 0.313 nan 8.250 nan 0.000 0.508 101 G N 1.327 110.111 108.800 -0.027 0.000 2.175 101 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 101 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 101 G C 0.574 175.459 174.900 -0.025 0.000 0.982 101 G CA 0.286 45.370 45.100 -0.026 0.000 0.641 101 G HN 0.274 nan 8.290 nan 0.000 0.527 102 L N 1.428 122.639 121.223 -0.020 0.000 2.179 102 L HA 0.425 4.765 4.340 0.000 0.000 0.208 102 L C 2.560 179.402 176.870 -0.047 0.000 1.096 102 L CA 2.975 57.803 54.840 -0.020 0.000 0.779 102 L CB -0.795 41.266 42.059 0.005 0.000 0.922 102 L HN 0.283 nan 8.230 nan 0.000 0.443 103 G N -0.779 107.979 108.800 -0.070 0.000 2.418 103 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 103 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 103 G C 1.615 176.483 174.900 -0.054 0.000 1.158 103 G CA 0.771 45.817 45.100 -0.090 0.000 0.771 103 G HN 0.600 nan 8.290 nan 0.000 0.545 104 A N 1.022 123.815 122.820 -0.045 0.000 1.873 104 A HA -0.107 4.213 4.320 0.000 0.000 0.218 104 A C 2.443 180.015 177.584 -0.020 0.000 1.193 104 A CA 1.851 53.877 52.037 -0.019 0.000 0.629 104 A CB -0.499 18.490 19.000 -0.019 0.000 0.826 104 A HN 0.354 nan 8.150 nan 0.000 0.447 105 R N -1.493 118.988 120.500 -0.033 0.000 2.081 105 R HA -0.038 4.302 4.340 0.000 0.000 0.235 105 R C 0.758 177.016 176.300 -0.071 0.000 1.131 105 R CA 0.584 56.657 56.100 -0.045 0.000 0.960 105 R CB -0.644 29.633 30.300 -0.038 0.000 0.856 105 R HN 0.403 nan 8.270 nan 0.000 0.436 109 R N 1.093 121.452 120.500 -0.234 0.000 2.091 109 R HA -0.042 4.298 4.340 0.000 0.000 0.238 109 R C 1.505 177.496 176.300 -0.516 0.000 1.136 109 R CA 2.249 58.071 56.100 -0.463 0.000 0.959 109 R CB -0.449 29.384 30.300 -0.778 0.000 0.856 109 R HN 0.210 nan 8.270 nan 0.000 0.437 110 T N 1.739 116.083 114.554 -0.350 0.000 2.857 110 T HA -0.002 4.348 4.350 0.000 0.000 0.266 110 T C 2.064 176.808 174.700 0.073 0.000 1.048 110 T CA 0.706 62.758 62.100 -0.081 0.000 1.139 110 T CB -0.086 68.841 68.868 0.098 0.000 0.874 110 T HN 0.116 nan 8.240 nan 0.000 0.455 111 L N 1.001 122.275 121.223 0.084 0.000 1.994 111 L HA -0.115 4.226 4.340 0.000 0.000 0.208 111 L C 2.540 179.463 176.870 0.088 0.000 1.071 111 L CA 1.242 56.204 54.840 0.203 0.000 0.745 111 L CB -0.626 41.586 42.059 0.255 0.000 0.892 111 L HN 0.124 nan 8.230 nan 0.000 0.431 112 D N 0.329 120.721 120.400 -0.013 0.000 2.116 112 D HA -0.216 4.424 4.640 0.000 0.000 0.193 112 D C 2.203 178.511 176.300 0.014 0.000 0.998 112 D CA 1.674 55.643 54.000 -0.051 0.000 0.836 112 D CB -0.160 40.600 40.800 -0.067 0.000 0.951 112 D HN 0.349 nan 8.370 nan 0.000 0.449 113 A N 0.885 123.744 122.820 0.065 0.000 1.902 113 A HA -0.046 4.274 4.320 0.000 0.000 0.217 113 A C 2.319 180.014 177.584 0.184 0.000 1.181 113 A CA 2.309 54.452 52.037 0.177 0.000 0.623 113 A CB -0.740 18.481 19.000 0.369 0.000 0.818 113 A HN 0.246 nan 8.150 nan 0.000 0.443 114 A N -0.985 121.937 122.820 0.169 0.000 1.933 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 2.005 179.664 177.584 0.124 0.000 1.175 114 A CA 2.085 54.240 52.037 0.196 0.000 0.628 114 A CB -0.813 18.352 19.000 0.274 0.000 0.814 114 A HN 0.813 nan 8.150 nan 0.000 0.444 115 H N -0.557 118.323 119.070 -0.318 0.000 2.333 115 H HA -0.098 4.458 4.556 0.000 0.000 0.302 115 H C 2.018 177.219 175.328 -0.210 0.000 1.075 115 H CA 1.904 57.553 56.048 -0.665 0.000 1.348 115 H CB -0.098 28.847 29.762 -1.362 0.000 1.393 115 H HN 0.433 nan 8.280 nan 0.000 0.509 116 E N 0.189 120.326 120.200 -0.104 0.000 2.086 116 E HA -0.257 4.093 4.350 0.000 0.000 0.200 116 E C 2.005 178.598 176.600 -0.012 0.000 1.012 116 E CA 1.713 58.085 56.400 -0.046 0.000 0.812 116 E CB -0.821 28.908 29.700 0.049 0.000 0.743 116 E HN 0.597 nan 8.360 nan 0.000 0.453 117 F N -0.677 119.244 119.950 -0.050 0.000 2.365 117 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 117 F C 1.482 177.265 175.800 -0.028 0.000 1.090 117 F CA 1.747 59.741 58.000 -0.010 0.000 1.408 117 F CB 0.215 39.238 39.000 0.037 0.000 1.060 117 F HN 0.214 nan 8.300 nan 0.000 0.534 118 G N 0.634 109.480 108.800 0.077 0.000 2.148 118 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 118 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 118 G C 0.111 175.126 174.900 0.191 0.000 0.993 118 G CA -0.008 45.100 45.100 0.014 0.000 0.661 118 G HN 0.309 nan 8.290 nan 0.000 0.518 119 L N -0.238 121.176 121.223 0.319 0.000 2.467 119 L HA 0.408 4.748 4.340 0.000 0.000 0.270 119 L C 1.652 178.798 176.870 0.460 0.000 1.205 119 L CA -0.051 55.001 54.840 0.354 0.000 0.828 119 L CB 0.670 42.915 42.059 0.310 0.000 1.101 119 L HN 0.311 nan 8.230 nan 0.000 0.479 120 H N 1.609 120.850 119.070 0.285 0.000 2.516 120 H HA 0.211 4.767 4.556 0.000 0.000 0.284 120 H C 0.278 175.650 175.328 0.074 0.000 0.999 120 H CA 0.290 56.499 56.048 0.269 0.000 1.303 120 H CB 0.542 30.471 29.762 0.278 0.000 1.452 120 H HN 0.506 nan 8.280 nan 0.000 0.530 121 R N 0.951 121.404 120.500 -0.077 0.000 2.515 121 R HA 0.318 4.658 4.340 0.000 0.000 0.291 121 R C -1.865 174.299 176.300 -0.227 0.000 1.046 121 R CA -0.703 55.231 56.100 -0.278 0.000 0.914 121 R CB 0.820 31.018 30.300 -0.171 0.000 1.191 121 R HN 0.062 nan 8.270 nan 0.000 0.435 122 I N 4.637 125.020 120.570 -0.312 0.000 2.378 122 I HA 0.304 4.474 4.170 0.000 0.000 0.291 122 I C 0.147 176.252 176.117 -0.019 0.000 0.992 122 I CA -0.551 60.671 61.300 -0.131 0.000 1.154 122 I CB 1.460 39.410 38.000 -0.084 0.000 1.315 122 I HN 0.735 nan 8.210 nan 0.000 0.448 123 E N 6.762 126.968 120.200 0.010 0.000 2.277 123 E HA 0.792 5.142 4.350 0.000 0.000 0.266 123 E C -1.485 175.098 176.600 -0.030 0.000 0.901 123 E CA -0.821 55.591 56.400 0.020 0.000 0.782 123 E CB 2.859 32.547 29.700 -0.019 0.000 1.228 123 E HN 0.413 nan 8.360 nan 0.000 0.424 124 L N -1.290 119.870 121.223 -0.104 0.000 2.397 124 L HA 0.803 5.143 4.340 0.000 0.000 0.251 124 L C -0.767 176.029 176.870 -0.124 0.000 1.064 124 L CA -0.833 53.890 54.840 -0.195 0.000 0.859 124 L CB 1.898 43.655 42.059 -0.504 0.000 1.468 124 L HN 0.482 nan 8.230 nan 0.000 0.411 125 S N -0.414 115.238 115.700 -0.081 0.000 2.547 125 S HA 0.893 5.363 4.470 0.000 0.000 0.281 125 S C -1.666 172.962 174.600 0.046 0.000 1.118 125 S CA -0.429 57.779 58.200 0.014 0.000 0.947 125 S CB 1.782 65.017 63.200 0.058 0.000 1.053 125 S HN 1.041 nan 8.310 nan 0.000 0.482 126 V N 5.404 125.387 119.914 0.116 0.000 2.851 126 V HA 0.493 4.613 4.120 0.000 0.000 0.307 126 V C -0.881 175.364 176.094 0.252 0.000 1.129 126 V CA -0.666 61.727 62.300 0.155 0.000 0.932 126 V CB 1.733 33.688 31.823 0.220 0.000 1.024 126 V HN 1.110 nan 8.190 nan 0.000 0.426 127 H N 4.460 123.597 119.070 0.110 0.000 3.001 127 H HA 0.164 4.720 4.556 0.000 0.000 0.334 127 H C 1.293 176.674 175.328 0.089 0.000 1.034 127 H CA 0.185 56.288 56.048 0.093 0.000 1.420 127 H CB 1.456 31.269 29.762 0.086 0.000 1.405 127 H HN 0.898 nan 8.280 nan 0.000 0.593 128 A N 2.973 125.906 122.820 0.187 0.000 2.119 128 A HA -0.170 4.150 4.320 0.000 0.000 0.217 128 A C 1.623 179.271 177.584 0.106 0.000 1.153 128 A CA 1.337 53.449 52.037 0.126 0.000 0.692 128 A CB -0.174 18.873 19.000 0.080 0.000 0.799 128 A HN 0.849 nan 8.150 nan 0.000 0.458 129 D N -1.024 119.447 120.400 0.119 0.000 2.340 129 D HA -0.047 4.593 4.640 0.000 0.000 0.220 129 D C 0.450 176.816 176.300 0.109 0.000 1.039 129 D CA 0.021 54.076 54.000 0.092 0.000 0.866 129 D CB -0.607 40.233 40.800 0.067 0.000 0.913 129 D HN 0.186 nan 8.370 nan 0.000 0.523 130 N N 0.730 119.514 118.700 0.141 0.000 3.124 130 N HA 0.230 4.970 4.740 0.000 0.000 0.284 130 N C 0.961 176.498 175.510 0.045 0.000 1.209 130 N CA 0.090 53.217 53.050 0.128 0.000 1.149 130 N CB 0.367 38.937 38.487 0.138 0.000 1.434 130 N HN 0.158 nan 8.380 nan 0.000 0.529 131 A N 2.345 125.187 122.820 0.037 0.000 1.933 131 A HA -0.169 4.151 4.320 0.000 0.000 0.218 131 A C 2.236 179.792 177.584 -0.047 0.000 1.175 131 A CA 1.179 53.220 52.037 0.006 0.000 0.628 131 A CB -0.283 18.724 19.000 0.012 0.000 0.814 131 A HN 0.629 nan 8.150 nan 0.000 0.444 132 R N -0.419 120.035 120.500 -0.076 0.000 2.066 132 R HA -0.035 4.305 4.340 0.000 0.000 0.232 132 R C 2.340 178.488 176.300 -0.255 0.000 1.131 132 R CA 1.434 57.449 56.100 -0.142 0.000 0.955 132 R CB -0.482 29.730 30.300 -0.147 0.000 0.851 132 R HN 0.386 nan 8.270 nan 0.000 0.432 133 A N 1.310 123.936 122.820 -0.323 0.000 1.873 133 A HA -0.196 4.124 4.320 0.000 0.000 0.218 133 A C 2.193 179.380 177.584 -0.662 0.000 1.193 133 A CA 1.820 53.489 52.037 -0.612 0.000 0.629 133 A CB -0.684 18.047 19.000 -0.448 0.000 0.826 133 A HN 0.396 nan 8.150 nan 0.000 0.447 134 I N -0.178 120.247 120.570 -0.242 0.000 2.163 134 I HA -0.320 3.850 4.170 0.000 0.000 0.243 134 I C 2.990 179.072 176.117 -0.057 0.000 1.085 134 I CA 1.211 62.481 61.300 -0.051 0.000 1.347 134 I CB -0.372 37.688 38.000 0.099 0.000 1.044 134 I HN 0.367 nan 8.210 nan 0.000 0.408 135 A N 0.518 123.291 122.820 -0.079 0.000 1.892 135 A HA -0.262 4.058 4.320 0.000 0.000 0.218 135 A C 2.270 179.801 177.584 -0.089 0.000 1.188 135 A CA 2.002 54.005 52.037 -0.057 0.000 0.631 135 A CB -0.964 17.998 19.000 -0.062 0.000 0.822 135 A HN 0.408 nan 8.150 nan 0.000 0.447 136 L N -1.466 119.633 121.223 -0.208 0.000 2.017 136 L HA -0.151 4.189 4.340 0.000 0.000 0.208 136 L C 2.341 179.179 176.870 -0.052 0.000 1.073 136 L CA 1.961 56.689 54.840 -0.188 0.000 0.745 136 L CB -0.900 40.963 42.059 -0.327 0.000 0.894 136 L HN 0.468 nan 8.230 nan 0.000 0.432 137 Y N 0.530 120.784 120.300 -0.075 0.000 2.181 137 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 137 Y C 2.610 178.548 175.900 0.063 0.000 1.146 137 Y CA 1.373 59.422 58.100 -0.085 0.000 1.164 137 Y CB -1.022 37.273 38.460 -0.275 0.000 0.982 137 Y HN 0.367 nan 8.280 nan 0.000 0.515 138 E N 0.100 120.400 120.200 0.167 0.000 2.085 138 E HA -0.229 4.121 4.350 0.000 0.000 0.194 138 E C 2.258 178.921 176.600 0.105 0.000 0.994 138 E CA 1.285 57.761 56.400 0.126 0.000 0.801 138 E CB -0.148 29.622 29.700 0.116 0.000 0.743 138 E HN 0.316 nan 8.360 nan 0.000 0.453 139 K N 0.803 121.251 120.400 0.080 0.000 2.026 139 K HA -0.159 4.161 4.320 0.000 0.000 0.208 139 K C 2.062 178.707 176.600 0.075 0.000 1.048 139 K CA 0.958 57.279 56.287 0.057 0.000 0.929 139 K CB -0.011 32.506 32.500 0.028 0.000 0.713 139 K HN 0.074 nan 8.250 nan 0.000 0.439 140 I N 0.210 120.855 120.570 0.126 0.000 2.423 140 I HA -0.172 3.998 4.170 0.000 0.000 0.254 140 I C 1.676 177.851 176.117 0.096 0.000 1.151 140 I CA 1.927 63.316 61.300 0.149 0.000 1.421 140 I CB -0.899 37.264 38.000 0.272 0.000 1.079 140 I HN 0.623 nan 8.210 nan 0.000 0.431 141 G N -0.628 108.230 108.800 0.098 0.000 2.205 141 G HA2 -0.205 3.755 3.960 0.000 0.000 0.180 141 G HA3 -0.205 3.755 3.960 0.000 0.000 0.180 141 G C 0.189 175.033 174.900 -0.094 0.000 1.004 141 G CA -0.607 44.483 45.100 -0.016 0.000 0.670 141 G HN 0.140 nan 8.290 nan 0.000 0.496 142 F N 1.738 121.647 119.950 -0.069 0.000 2.506 142 F HA 0.548 5.075 4.527 -0.000 0.000 0.351 142 F C 0.999 176.717 175.800 -0.137 0.000 1.136 142 F CA 0.761 58.684 58.000 -0.128 0.000 1.298 142 F CB 1.064 39.967 39.000 -0.162 0.000 1.145 142 F HN 0.320 nan 8.300 nan 0.000 0.593 143 A N 2.857 125.670 122.820 -0.011 0.000 2.340 143 A HA 0.437 4.757 4.320 0.000 0.000 0.331 143 A C -0.724 176.817 177.584 -0.071 0.000 1.140 143 A CA -0.732 51.289 52.037 -0.027 0.000 0.801 143 A CB 0.429 19.417 19.000 -0.019 0.000 1.234 143 A HN 0.725 nan 8.150 nan 0.000 0.469 144 H N 1.123 120.231 119.070 0.064 0.000 2.803 144 H HA 0.112 4.668 4.556 0.000 0.000 0.330 144 H C 0.143 175.494 175.328 0.038 0.000 1.057 144 H CA 0.708 56.790 56.048 0.056 0.000 1.458 144 H CB 1.116 30.907 29.762 0.048 0.000 1.470 144 H HN 0.802 nan 8.280 nan 0.000 0.560 145 E N 1.689 121.961 120.200 0.121 0.000 2.562 145 E HA 0.246 4.596 4.350 0.000 0.000 0.214 145 E C 0.701 177.349 176.600 0.080 0.000 0.979 145 E CA -0.118 56.329 56.400 0.079 0.000 1.002 145 E CB 1.296 31.022 29.700 0.044 0.000 1.048 145 E HN 0.911 nan 8.360 nan 0.000 0.488 146 G N 1.628 110.491 108.800 0.105 0.000 2.362 146 G HA2 0.072 4.032 3.960 0.000 0.000 0.288 146 G HA3 0.072 4.032 3.960 0.000 0.000 0.288 146 G C -1.656 173.292 174.900 0.080 0.000 1.305 146 G CA -1.010 44.135 45.100 0.075 0.000 0.910 146 G HN 0.033 nan 8.290 nan 0.000 0.518 147 R N -0.427 120.106 120.500 0.055 0.000 2.515 147 R HA 0.681 5.021 4.340 0.000 0.000 0.291 147 R C -0.363 175.958 176.300 0.036 0.000 1.046 147 R CA -0.028 56.103 56.100 0.052 0.000 0.914 147 R CB 1.509 31.832 30.300 0.038 0.000 1.191 147 R HN 1.507 nan 8.270 nan 0.000 0.435 148 A N 5.114 127.958 122.820 0.039 0.000 2.415 148 A HA 0.350 4.670 4.320 0.000 0.000 0.309 148 A C -0.229 177.361 177.584 0.010 0.000 1.356 148 A CA -0.597 51.454 52.037 0.023 0.000 0.998 148 A CB 0.101 19.119 19.000 0.030 0.000 1.145 148 A HN 0.823 nan 8.150 nan 0.000 0.545 149 R N 2.581 123.077 120.500 -0.008 0.000 2.480 149 R HA 0.188 4.528 4.340 0.000 0.000 0.303 149 R C -0.490 175.776 176.300 -0.056 0.000 0.985 149 R CA 0.296 56.380 56.100 -0.027 0.000 1.051 149 R CB -0.002 30.275 30.300 -0.039 0.000 0.935 149 R HN 0.725 nan 8.270 nan 0.000 0.410 150 D N 1.431 121.803 120.400 -0.046 0.000 2.870 150 D HA -0.216 4.424 4.640 0.000 0.000 0.228 150 D C 0.704 176.977 176.300 -0.045 0.000 1.147 150 D CA 1.298 55.245 54.000 -0.089 0.000 0.757 150 D CB -1.069 39.519 40.800 -0.353 0.000 1.091 150 D HN 0.721 nan 8.370 nan 0.000 0.429 151 A N -0.954 121.866 122.820 0.000 0.000 2.015 151 A HA 0.182 4.502 4.320 0.000 0.000 0.219 151 A C 1.072 178.685 177.584 0.048 0.000 1.163 151 A CA 0.992 53.041 52.037 0.020 0.000 0.646 151 A CB 0.647 19.666 19.000 0.032 0.000 0.806 151 A HN 0.196 nan 8.150 nan 0.000 0.448 152 V N -0.333 119.609 119.914 0.047 0.000 2.604 152 V HA 0.546 4.666 4.120 0.000 0.000 0.305 152 V C -0.370 175.777 176.094 0.089 0.000 1.043 152 V CA -0.465 61.850 62.300 0.025 0.000 0.888 152 V CB 1.724 33.460 31.823 -0.145 0.000 0.995 152 V HN 0.178 nan 8.190 nan 0.000 0.429 153 S N 4.007 119.752 115.700 0.075 0.000 2.640 153 S HA 0.647 5.117 4.470 0.000 0.000 0.320 153 S C 0.344 174.910 174.600 -0.057 0.000 1.097 153 S CA -0.504 57.695 58.200 -0.001 0.000 1.092 153 S CB 0.727 63.928 63.200 0.003 0.000 0.988 153 S HN 0.588 nan 8.310 nan 0.000 0.470 154 I N 2.371 122.886 120.570 -0.092 0.000 3.132 154 I HA 0.293 4.463 4.170 0.000 0.000 0.255 154 I C 0.051 176.087 176.117 -0.136 0.000 1.118 154 I CA 0.076 61.328 61.300 -0.079 0.000 1.463 154 I CB 0.242 38.215 38.000 -0.044 0.000 1.356 154 I HN 0.428 nan 8.210 nan 0.000 0.463 155 D N 0.741 121.010 120.400 -0.217 0.000 2.795 155 D HA 0.329 4.969 4.640 0.000 0.000 0.335 155 D C 0.708 176.663 176.300 -0.575 0.000 1.262 155 D CA 0.283 54.087 54.000 -0.327 0.000 0.885 155 D CB 0.699 41.329 40.800 -0.283 0.000 1.047 155 D HN 0.406 nan 8.370 nan 0.000 0.500 156 G N 1.201 109.737 108.800 -0.441 0.000 2.196 156 G HA2 -0.277 3.683 3.960 0.000 0.000 0.268 156 G HA3 -0.277 3.683 3.960 0.000 0.000 0.268 156 G C 0.308 174.882 174.900 -0.544 0.000 0.975 156 G CA 0.325 45.139 45.100 -0.476 0.000 0.648 156 G HN 0.472 nan 8.290 nan 0.000 0.538 157 H N -0.879 118.025 119.070 -0.276 0.000 2.472 157 H HA 0.557 5.113 4.556 0.000 0.000 0.338 157 H C -0.300 174.844 175.328 -0.308 0.000 1.133 157 H CA -1.065 54.822 56.048 -0.268 0.000 1.216 157 H CB 0.668 30.351 29.762 -0.131 0.000 1.497 157 H HN 0.269 nan 8.280 nan 0.000 0.500 158 Y N 1.814 122.165 120.300 0.085 0.000 2.308 158 Y HA 0.236 4.786 4.550 0.000 0.000 0.329 158 Y C 0.346 176.237 175.900 -0.014 0.000 1.111 158 Y CA -0.576 57.532 58.100 0.013 0.000 1.179 158 Y CB 1.082 39.547 38.460 0.008 0.000 1.201 158 Y HN 0.314 nan 8.280 nan 0.000 0.483 159 I N 3.363 123.996 120.570 0.105 0.000 2.509 159 I HA 0.214 4.384 4.170 0.000 0.000 0.293 159 I C -0.502 175.608 176.117 -0.013 0.000 1.020 159 I CA -1.271 60.022 61.300 -0.012 0.000 1.088 159 I CB 1.459 39.346 38.000 -0.188 0.000 1.267 159 I HN 0.584 nan 8.210 nan 0.000 0.430 160 D N 3.437 123.841 120.400 0.007 0.000 2.339 160 D HA 0.341 4.981 4.640 0.000 0.000 0.245 160 D C -0.155 176.167 176.300 0.038 0.000 1.115 160 D CA 0.126 54.138 54.000 0.020 0.000 0.917 160 D CB 0.959 41.776 40.800 0.029 0.000 1.192 160 D HN 0.305 nan 8.370 nan 0.000 0.428 161 S N 0.201 115.940 115.700 0.065 0.000 2.482 161 S HA 0.491 4.961 4.470 0.000 0.000 0.303 161 S C -0.245 174.420 174.600 0.109 0.000 1.091 161 S CA -0.775 57.496 58.200 0.119 0.000 1.057 161 S CB 0.925 64.200 63.200 0.125 0.000 1.031 161 S HN 0.198 nan 8.310 nan 0.000 0.485 162 L N 3.559 124.864 121.223 0.137 0.000 2.289 162 L HA 0.471 4.811 4.340 0.000 0.000 0.285 162 L C 0.275 177.213 176.870 0.114 0.000 1.049 162 L CA -0.772 54.156 54.840 0.147 0.000 0.804 162 L CB 0.798 42.988 42.059 0.219 0.000 1.195 162 L HN 0.561 nan 8.230 nan 0.000 0.428 166 I N 0.906 121.160 120.570 -0.526 0.000 2.769 166 I HA 0.713 4.883 4.170 0.000 0.000 0.298 166 I C -1.504 174.203 176.117 -0.685 0.000 1.128 166 I CA -1.193 59.640 61.300 -0.777 0.000 1.031 166 I CB 1.778 38.927 38.000 -1.418 0.000 1.235 166 I HN 0.621 nan 8.210 nan 0.000 0.423 167 I N 6.506 126.712 120.570 -0.608 0.000 2.447 167 I HA 0.319 4.489 4.170 0.000 0.000 0.287 167 I C -0.924 174.892 176.117 -0.501 0.000 1.023 167 I CA -0.503 60.436 61.300 -0.602 0.000 1.083 167 I CB 1.671 39.419 38.000 -0.421 0.000 1.245 167 I HN 0.371 nan 8.210 nan 0.000 0.434 168 F N 3.931 123.743 119.950 -0.229 0.000 2.484 168 F HA 0.336 4.863 4.527 -0.000 0.000 0.360 168 F C 1.395 177.198 175.800 0.004 0.000 1.101 168 F CA -0.096 57.874 58.000 -0.050 0.000 1.251 168 F CB 0.761 39.884 39.000 0.204 0.000 1.132 168 F HN 0.448 nan 8.300 nan 0.000 0.570 169 G N 0.000 108.933 108.800 0.222 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.190 45.100 0.150 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925