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 3cbt_1_A DATA FIRST_RESID 23 DATA SEQUENCE GHWAPGSHIL WRYRENGGPH VHIARPVTVV RDDADLLAVW LAPGTECVKP DATA SEQUENCE VLADGTPVHL EPLATRYTKP RTVQRDQWFG TGVLKLARPG EAWSVWLFWD DATA SEQUENCE PGWRFKNWYV NLERPLTRWE GGVDSEDHFL DISVHPDRTW HWRDEDEFAQ DATA SEQUENCE ALRDGLXDPA SAGRVRRAGR SAVAEIRAWG SPFADGWEHW RPDPAWPVPS DATA SEQUENCE LPGDWDRTPA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 0.432 3.960 -5.880 0.000 0.244 23 G C 0.000 174.442 174.900 -0.764 0.000 0.946 23 G CA 0.000 44.793 45.100 -0.512 0.000 0.502 24 H N -0.489 118.406 119.070 -0.292 0.000 2.569 24 H HA 0.392 1.419 4.556 -5.881 0.000 0.357 24 H C -0.544 174.644 175.328 -0.233 0.000 1.153 24 H CA -0.515 55.366 56.048 -0.277 0.000 1.193 24 H CB 1.507 31.208 29.762 -0.101 0.000 1.602 24 H HN 0.392 nan 8.280 nan 0.000 0.523 25 W N 1.033 122.379 121.300 0.077 0.000 2.218 25 W HA 0.325 1.454 4.660 -5.886 0.000 0.326 25 W C 0.593 177.131 176.519 0.031 0.000 1.276 25 W CA -0.673 56.680 57.345 0.013 0.000 1.210 25 W CB 0.404 29.847 29.460 -0.027 0.000 1.143 25 W HN 0.543 nan 8.180 nan 0.000 0.563 26 A N 5.558 128.522 122.820 0.240 0.000 2.462 26 A HA 0.359 1.151 4.320 -5.880 0.000 0.243 26 A C -2.117 175.553 177.584 0.143 0.000 1.076 26 A CA -1.116 51.013 52.037 0.154 0.000 0.773 26 A CB -0.505 18.557 19.000 0.104 0.000 1.010 26 A HN 0.266 nan 8.150 nan 0.000 0.493 27 P HA 0.222 nan 4.420 nan 0.000 0.264 27 P C 1.082 178.454 177.300 0.120 0.000 1.183 27 P CA 1.963 65.163 63.100 0.167 0.000 0.763 27 P CB 0.594 32.440 31.700 0.243 0.000 0.807 28 G N 1.470 110.253 108.800 -0.028 0.000 2.234 28 G HA2 -0.239 0.193 3.960 -5.880 0.000 0.235 28 G HA3 -0.239 0.193 3.960 -5.880 0.000 0.235 28 G C 0.417 175.141 174.900 -0.294 0.000 0.997 28 G CA -0.019 44.940 45.100 -0.234 0.000 0.623 28 G HN 0.584 nan 8.290 nan 0.000 0.514 29 S N 0.842 116.435 115.700 -0.178 0.000 2.568 29 S HA 0.372 1.314 4.470 -5.880 0.000 0.282 29 S C 0.134 174.605 174.600 -0.215 0.000 1.338 29 S CA 0.012 58.090 58.200 -0.203 0.000 1.045 29 S CB 0.244 63.391 63.200 -0.088 0.000 0.873 29 S HN 0.506 nan 8.310 nan 0.000 0.516 30 H N 1.645 120.551 119.070 -0.273 0.000 2.517 30 H HA 0.578 1.606 4.556 -5.881 0.000 0.317 30 H C 0.351 175.441 175.328 -0.396 0.000 1.080 30 H CA -0.769 55.098 56.048 -0.302 0.000 1.301 30 H CB 0.598 30.236 29.762 -0.205 0.000 1.425 30 H HN 0.543 nan 8.280 nan 0.000 0.471 31 I N 0.103 120.466 120.570 -0.344 0.000 3.322 31 I HA 0.510 1.152 4.170 -5.880 0.000 0.313 31 I C -1.420 174.511 176.117 -0.309 0.000 1.129 31 I CA -1.369 59.621 61.300 -0.516 0.000 0.963 31 I CB 2.095 39.476 38.000 -1.032 0.000 1.273 31 I HN 0.357 nan 8.210 nan 0.000 0.473 32 L N 2.435 123.502 121.223 -0.261 0.000 2.322 32 L HA 0.388 1.200 4.340 -5.880 0.000 0.281 32 L C -1.221 175.657 176.870 0.014 0.000 1.014 32 L CA -0.333 54.482 54.840 -0.041 0.000 0.815 32 L CB 1.752 43.898 42.059 0.145 0.000 1.247 32 L HN 0.603 nan 8.230 nan 0.000 0.421 33 W N 5.625 126.832 121.300 -0.155 0.000 2.314 33 W HA 0.488 1.608 4.660 -5.900 0.000 0.310 33 W C -0.917 175.532 176.519 -0.116 0.000 1.075 33 W CA -0.644 56.603 57.345 -0.162 0.000 1.253 33 W CB 1.266 30.581 29.460 -0.241 0.000 1.238 33 W HN 0.563 nan 8.180 nan 0.000 0.440 34 R N 4.606 125.059 120.500 -0.077 0.000 2.807 34 R HA 0.511 1.323 4.340 -5.880 0.000 0.276 34 R C -1.693 174.417 176.300 -0.317 0.000 0.979 34 R CA -0.977 55.124 56.100 0.002 0.000 0.928 34 R CB 2.453 32.825 30.300 0.119 0.000 1.191 34 R HN 0.305 nan 8.270 nan 0.000 0.471 35 Y N 0.440 120.857 120.300 0.195 0.000 2.409 35 Y HA 0.414 1.430 4.550 -5.889 0.000 0.343 35 Y C 0.504 176.476 175.900 0.119 0.000 0.973 35 Y CA -0.984 57.202 58.100 0.143 0.000 1.064 35 Y CB 1.660 40.226 38.460 0.177 0.000 1.207 35 Y HN 0.215 nan 8.280 nan 0.000 0.452 36 R N 1.822 122.432 120.500 0.184 0.000 2.615 36 R HA 0.136 0.948 4.340 -5.880 0.000 0.270 36 R C 0.102 176.439 176.300 0.061 0.000 1.081 36 R CA -0.728 55.425 56.100 0.088 0.000 1.154 36 R CB 0.585 30.893 30.300 0.015 0.000 1.063 36 R HN 0.778 nan 8.270 nan 0.000 0.519 37 E N 2.004 122.110 120.200 -0.156 0.000 2.458 37 E HA -0.103 0.719 4.350 -5.880 0.000 0.264 37 E C -0.702 175.880 176.600 -0.030 0.000 1.097 37 E CA -0.200 56.030 56.400 -0.284 0.000 0.973 37 E CB 0.349 29.610 29.700 -0.731 0.000 0.963 37 E HN 0.309 nan 8.360 nan 0.000 0.451 38 N N 1.307 120.050 118.700 0.071 0.000 2.452 38 N HA 0.144 1.356 4.740 -5.880 0.000 0.266 38 N C 0.756 176.326 175.510 0.101 0.000 1.175 38 N CA 1.028 54.161 53.050 0.140 0.000 0.945 38 N CB 1.021 39.673 38.487 0.276 0.000 1.063 38 N HN 0.848 nan 8.380 nan 0.000 0.472 39 G N 0.738 109.590 108.800 0.086 0.000 2.162 39 G HA2 -0.184 0.248 3.960 -5.880 0.000 0.260 39 G HA3 -0.184 0.248 3.960 -5.880 0.000 0.260 39 G C 0.375 175.297 174.900 0.037 0.000 0.976 39 G CA 0.234 45.371 45.100 0.062 0.000 0.655 39 G HN 0.923 nan 8.290 nan 0.000 0.533 40 G N -1.354 107.458 108.800 0.019 0.000 2.725 40 G HA2 0.795 1.227 3.960 -5.880 0.000 0.288 40 G HA3 0.795 1.227 3.960 -5.880 0.000 0.288 40 G C -1.621 173.254 174.900 -0.041 0.000 1.399 40 G CA -0.100 45.003 45.100 0.005 0.000 0.859 40 G HN 0.055 nan 8.290 nan 0.000 0.479 41 P HA 0.085 nan 4.420 nan 0.000 0.239 41 P C 0.105 177.245 177.300 -0.266 0.000 1.188 41 P CA 0.380 63.357 63.100 -0.205 0.000 0.794 41 P CB 0.291 31.809 31.700 -0.303 0.000 0.937 42 H N -0.045 118.990 119.070 -0.059 0.000 2.562 42 H HA 0.194 1.221 4.556 -5.880 0.000 0.352 42 H C 0.154 175.490 175.328 0.014 0.000 1.125 42 H CA -0.540 55.497 56.048 -0.018 0.000 1.379 42 H CB 1.397 31.186 29.762 0.046 0.000 1.464 42 H HN -0.202 nan 8.280 nan 0.000 0.563 43 V N 3.644 123.702 119.914 0.239 0.000 2.521 43 V HA -0.034 0.558 4.120 -5.880 0.000 0.286 43 V C 1.123 177.557 176.094 0.566 0.000 1.034 43 V CA 0.463 62.958 62.300 0.326 0.000 1.045 43 V CB 0.210 32.259 31.823 0.378 0.000 0.974 43 V HN 0.844 nan 8.190 nan 0.000 0.480 44 H N 3.821 123.065 119.070 0.290 0.000 2.855 44 H HA 0.426 1.453 4.556 -5.880 0.000 0.259 44 H C 0.057 175.507 175.328 0.204 0.000 0.972 44 H CA -0.111 56.086 56.048 0.248 0.000 1.213 44 H CB 1.041 30.928 29.762 0.209 0.000 1.451 44 H HN 0.413 nan 8.280 nan 0.000 0.484 45 I N 1.248 122.043 120.570 0.376 0.000 2.498 45 I HA 0.494 1.136 4.170 -5.880 0.000 0.290 45 I C -0.882 175.394 176.117 0.265 0.000 1.032 45 I CA -0.776 60.705 61.300 0.301 0.000 1.073 45 I CB 2.142 40.415 38.000 0.454 0.000 1.251 45 I HN -0.013 nan 8.210 nan 0.000 0.426 46 A N 6.297 129.190 122.820 0.121 0.000 2.402 46 A HA 0.768 1.560 4.320 -5.880 0.000 0.291 46 A C -0.844 176.751 177.584 0.019 0.000 1.051 46 A CA -0.641 51.465 52.037 0.114 0.000 0.716 46 A CB 1.133 20.212 19.000 0.132 0.000 1.223 46 A HN 0.761 nan 8.150 nan 0.000 0.425 47 R N 2.888 123.408 120.500 0.033 0.000 2.435 47 R HA 0.446 1.257 4.340 -5.880 0.000 0.308 47 R C -3.029 173.188 176.300 -0.138 0.000 0.975 47 R CA -1.739 54.297 56.100 -0.106 0.000 0.867 47 R CB 2.150 32.319 30.300 -0.218 0.000 1.171 47 R HN 0.394 nan 8.270 nan 0.000 0.470 48 P HA -0.019 nan 4.420 nan 0.000 0.267 48 P C -0.616 176.494 177.300 -0.317 0.000 1.209 48 P CA -0.183 62.790 63.100 -0.212 0.000 0.763 48 P CB 0.843 32.416 31.700 -0.212 0.000 0.816 49 V N 0.598 120.329 119.914 -0.305 0.000 3.102 49 V HA 0.706 1.298 4.120 -5.880 0.000 0.312 49 V C -0.468 175.451 176.094 -0.292 0.000 1.135 49 V CA -0.700 61.398 62.300 -0.338 0.000 1.022 49 V CB 2.110 33.745 31.823 -0.313 0.000 1.056 49 V HN 0.291 nan 8.190 nan 0.000 0.436 50 T N 1.976 116.376 114.554 -0.257 0.000 2.795 50 T HA 0.551 1.373 4.350 -5.880 0.000 0.282 50 T C -0.163 174.382 174.700 -0.259 0.000 0.980 50 T CA -0.275 61.653 62.100 -0.287 0.000 1.012 50 T CB 1.377 69.939 68.868 -0.510 0.000 0.936 50 T HN 0.723 nan 8.240 nan 0.000 0.457 51 V N 4.876 124.647 119.914 -0.238 0.000 2.521 51 V HA 0.044 0.636 4.120 -5.880 0.000 0.286 51 V C 1.252 177.331 176.094 -0.025 0.000 1.034 51 V CA 0.229 62.464 62.300 -0.109 0.000 1.045 51 V CB 0.951 32.747 31.823 -0.045 0.000 0.974 51 V HN 0.833 nan 8.190 nan 0.000 0.480 52 V N 4.863 124.826 119.914 0.081 0.000 2.492 52 V HA 0.202 0.793 4.120 -5.880 0.000 0.241 52 V C 0.890 177.132 176.094 0.246 0.000 1.041 52 V CA 0.958 63.421 62.300 0.272 0.000 1.057 52 V CB -0.063 31.846 31.823 0.142 0.000 0.711 52 V HN 0.850 nan 8.190 nan 0.000 0.468 53 R N -0.160 120.429 120.500 0.148 0.000 2.643 53 R HA 0.460 1.272 4.340 -5.880 0.000 0.269 53 R C -2.309 174.053 176.300 0.104 0.000 1.037 53 R CA -0.427 55.761 56.100 0.147 0.000 0.894 53 R CB 2.050 32.467 30.300 0.194 0.000 1.238 53 R HN 0.213 nan 8.270 nan 0.000 0.459 54 D N 2.502 122.949 120.400 0.078 0.000 2.365 54 D HA 0.252 1.364 4.640 -5.880 0.000 0.235 54 D C -1.771 174.391 176.300 -0.231 0.000 1.368 54 D CA -0.236 53.799 54.000 0.058 0.000 1.001 54 D CB 1.073 42.024 40.800 0.252 0.000 1.364 54 D HN 0.579 nan 8.370 nan 0.000 0.577 55 D N 0.818 121.010 120.400 -0.347 0.000 2.812 55 D HA 0.491 1.603 4.640 -5.880 0.000 0.318 55 D C 0.897 176.965 176.300 -0.387 0.000 1.234 55 D CA -0.438 53.152 54.000 -0.683 0.000 0.989 55 D CB 0.294 40.911 40.800 -0.305 0.000 1.442 55 D HN 0.135 nan 8.370 nan 0.000 0.537 56 A N -0.510 122.175 122.820 -0.225 0.000 2.024 56 A HA -0.158 0.634 4.320 -5.880 0.000 0.220 56 A C 1.269 178.843 177.584 -0.017 0.000 1.164 56 A CA 1.875 53.900 52.037 -0.020 0.000 0.643 56 A CB -0.684 18.320 19.000 0.007 0.000 0.806 56 A HN 0.564 nan 8.150 nan 0.000 0.451 57 D N -2.243 118.137 120.400 -0.034 0.000 2.392 57 D HA 0.310 1.422 4.640 -5.880 0.000 0.206 57 D C -0.266 176.027 176.300 -0.012 0.000 1.046 57 D CA 0.369 54.360 54.000 -0.015 0.000 0.865 57 D CB 0.779 41.579 40.800 0.000 0.000 0.969 57 D HN 0.328 nan 8.370 nan 0.000 0.509 58 L N 0.762 121.977 121.223 -0.013 0.000 2.592 58 L HA 0.318 1.130 4.340 -5.880 0.000 0.258 58 L C -2.199 174.674 176.870 0.005 0.000 0.926 58 L CA -0.829 54.008 54.840 -0.006 0.000 0.885 58 L CB 2.205 44.277 42.059 0.022 0.000 1.380 58 L HN -0.240 nan 8.230 nan 0.000 0.415 59 L N 4.456 125.692 121.223 0.021 0.000 2.296 59 L HA 0.961 1.773 4.340 -5.880 0.000 0.286 59 L C -0.700 176.174 176.870 0.006 0.000 1.023 59 L CA 0.029 54.907 54.840 0.064 0.000 0.812 59 L CB 1.383 43.517 42.059 0.125 0.000 1.223 59 L HN 0.763 nan 8.230 nan 0.000 0.421 60 A N 5.456 128.246 122.820 -0.049 0.000 2.343 60 A HA 0.805 1.597 4.320 -5.880 0.000 0.316 60 A C -1.035 176.472 177.584 -0.128 0.000 1.104 60 A CA -0.164 51.745 52.037 -0.213 0.000 0.768 60 A CB 1.450 20.181 19.000 -0.448 0.000 1.213 60 A HN 1.184 nan 8.150 nan 0.000 0.456 61 V N -0.703 119.107 119.914 -0.174 0.000 3.040 61 V HA 0.804 1.396 4.120 -5.880 0.000 0.312 61 V C -0.802 175.211 176.094 -0.134 0.000 1.115 61 V CA -0.982 61.237 62.300 -0.135 0.000 0.998 61 V CB 1.871 33.628 31.823 -0.111 0.000 1.042 61 V HN 1.096 nan 8.190 nan 0.000 0.433 62 W N 5.133 126.276 121.300 -0.261 0.000 2.532 62 W HA 0.683 1.811 4.660 -5.886 0.000 0.321 62 W C -1.942 174.432 176.519 -0.241 0.000 1.037 62 W CA -0.950 56.300 57.345 -0.159 0.000 1.220 62 W CB 2.061 31.662 29.460 0.236 0.000 1.361 62 W HN 0.759 nan 8.180 nan 0.000 0.468 63 L N 6.947 127.594 121.223 -0.961 0.000 2.264 63 L HA 0.585 1.397 4.340 -5.880 0.000 0.287 63 L C -0.139 175.792 176.870 -1.566 0.000 1.039 63 L CA -0.132 54.005 54.840 -1.172 0.000 0.829 63 L CB 0.574 41.892 42.059 -1.235 0.000 1.211 63 L HN 0.417 nan 8.230 nan 0.000 0.427 64 A N 7.168 129.268 122.820 -1.201 0.000 2.340 64 A HA 0.750 1.542 4.320 -5.880 0.000 0.268 64 A C -2.404 174.940 177.584 -0.400 0.000 1.100 64 A CA -1.345 50.205 52.037 -0.812 0.000 0.803 64 A CB -0.372 18.477 19.000 -0.251 0.000 1.043 64 A HN 0.646 nan 8.150 nan 0.000 0.488 65 P HA 0.243 nan 4.420 nan 0.000 0.267 65 P C 0.942 178.269 177.300 0.046 0.000 1.200 65 P CA 1.605 64.745 63.100 0.068 0.000 0.772 65 P CB 0.617 32.362 31.700 0.075 0.000 0.855 66 G N 1.003 109.857 108.800 0.091 0.000 2.179 66 G HA2 -0.216 0.216 3.960 -5.880 0.000 0.260 66 G HA3 -0.216 0.216 3.960 -5.880 0.000 0.260 66 G C 0.225 175.143 174.900 0.029 0.000 0.977 66 G CA 0.169 45.300 45.100 0.051 0.000 0.641 66 G HN 0.638 nan 8.290 nan 0.000 0.533 67 T N 1.023 115.579 114.554 0.003 0.000 2.870 67 T HA 0.392 1.214 4.350 -5.880 0.000 0.300 67 T C 0.386 175.078 174.700 -0.014 0.000 0.989 67 T CA 0.203 62.262 62.100 -0.069 0.000 1.139 67 T CB 1.611 70.349 68.868 -0.217 0.000 0.920 67 T HN 0.416 nan 8.240 nan 0.000 0.537 68 E N 1.913 122.090 120.200 -0.038 0.000 2.299 68 E HA 0.240 1.062 4.350 -5.880 0.000 0.272 68 E C -0.758 175.802 176.600 -0.067 0.000 1.043 68 E CA -0.453 55.928 56.400 -0.031 0.000 0.895 68 E CB 0.217 29.895 29.700 -0.037 0.000 1.011 68 E HN 0.634 nan 8.360 nan 0.000 0.432 69 C N 3.220 122.494 119.300 -0.044 0.000 2.848 69 C HA 0.574 1.506 4.460 -5.880 0.000 0.317 69 C C -0.399 174.494 174.990 -0.161 0.000 1.260 69 C CA -0.900 58.072 59.018 -0.077 0.000 1.656 69 C CB 1.463 29.236 27.740 0.055 0.000 2.174 69 C HN 0.521 nan 8.230 nan 0.000 0.479 70 V N 2.243 122.003 119.914 -0.257 0.000 2.547 70 V HA 0.657 1.249 4.120 -5.880 0.000 0.299 70 V C -0.132 175.898 176.094 -0.106 0.000 1.040 70 V CA -0.321 61.777 62.300 -0.336 0.000 0.913 70 V CB 1.461 32.791 31.823 -0.822 0.000 0.992 70 V HN 1.012 nan 8.190 nan 0.000 0.449 71 K N 4.535 124.896 120.400 -0.064 0.000 2.536 71 K HA 0.698 1.489 4.320 -5.880 0.000 0.269 71 K C -3.263 173.333 176.600 -0.006 0.000 0.965 71 K CA -1.925 54.380 56.287 0.030 0.000 0.860 71 K CB 2.680 35.219 32.500 0.065 0.000 1.423 71 K HN 0.347 nan 8.250 nan 0.000 0.438 72 P HA 0.185 nan 4.420 nan 0.000 0.277 72 P C -1.019 176.269 177.300 -0.020 0.000 1.240 72 P CA -0.571 62.498 63.100 -0.051 0.000 0.798 72 P CB 1.526 33.254 31.700 0.047 0.000 0.979 73 V N 2.833 122.717 119.914 -0.051 0.000 3.049 73 V HA 0.304 0.896 4.120 -5.880 0.000 0.309 73 V C -0.614 175.457 176.094 -0.038 0.000 1.148 73 V CA -1.135 61.145 62.300 -0.034 0.000 0.990 73 V CB 2.127 33.927 31.823 -0.037 0.000 1.039 73 V HN 0.239 nan 8.190 nan 0.000 0.430 74 L N 3.694 124.893 121.223 -0.039 0.000 2.483 74 L HA 0.348 1.160 4.340 -5.880 0.000 0.275 74 L C 1.737 178.589 176.870 -0.030 0.000 1.220 74 L CA 1.495 56.314 54.840 -0.034 0.000 0.833 74 L CB 0.581 42.611 42.059 -0.048 0.000 1.102 74 L HN 0.885 nan 8.230 nan 0.000 0.490 75 A N 1.448 124.257 122.820 -0.019 0.000 2.019 75 A HA -0.163 0.629 4.320 -5.880 0.000 0.219 75 A C 1.497 179.070 177.584 -0.019 0.000 1.164 75 A CA 1.453 53.481 52.037 -0.016 0.000 0.644 75 A CB -0.718 18.279 19.000 -0.005 0.000 0.805 75 A HN 0.906 nan 8.150 nan 0.000 0.449 76 D N -2.365 118.021 120.400 -0.024 0.000 2.340 76 D HA 0.277 1.389 4.640 -5.880 0.000 0.220 76 D C 1.137 177.419 176.300 -0.031 0.000 1.039 76 D CA 0.947 54.932 54.000 -0.025 0.000 0.866 76 D CB -0.436 40.348 40.800 -0.027 0.000 0.913 76 D HN 0.720 nan 8.370 nan 0.000 0.523 77 G N -0.583 108.196 108.800 -0.034 0.000 2.194 77 G HA2 -0.253 0.179 3.960 -5.880 0.000 0.236 77 G HA3 -0.253 0.179 3.960 -5.880 0.000 0.236 77 G C 0.401 175.268 174.900 -0.054 0.000 0.987 77 G CA 0.164 45.240 45.100 -0.039 0.000 0.635 77 G HN 0.435 nan 8.290 nan 0.000 0.520 78 T N 3.758 118.274 114.554 -0.065 0.000 2.853 78 T HA 0.434 1.256 4.350 -5.880 0.000 0.298 78 T C -2.027 172.606 174.700 -0.110 0.000 0.978 78 T CA -0.155 61.888 62.100 -0.094 0.000 1.152 78 T CB 1.272 70.081 68.868 -0.098 0.000 0.914 78 T HN 0.121 nan 8.240 nan 0.000 0.539 79 P HA 0.024 nan 4.420 nan 0.000 0.264 79 P C 1.118 178.305 177.300 -0.188 0.000 1.183 79 P CA -0.105 62.896 63.100 -0.164 0.000 0.763 79 P CB 0.423 31.938 31.700 -0.308 0.000 0.807 80 V N 3.637 123.514 119.914 -0.061 0.000 2.278 80 V HA -0.310 0.282 4.120 -5.880 0.000 0.251 80 V C 2.261 178.302 176.094 -0.089 0.000 1.062 80 V CA 2.417 64.681 62.300 -0.059 0.000 1.038 80 V CB -1.583 30.252 31.823 0.020 0.000 0.646 80 V HN 0.766 nan 8.190 nan 0.000 0.447 81 H N -0.514 118.511 119.070 -0.075 0.000 2.521 81 H HA -0.017 1.012 4.556 -5.879 0.000 0.286 81 H C 1.923 177.206 175.328 -0.075 0.000 1.034 81 H CA 1.331 57.338 56.048 -0.069 0.000 1.278 81 H CB -0.323 29.400 29.762 -0.064 0.000 1.386 81 H HN 0.420 nan 8.280 nan 0.000 0.567 82 L N 0.443 121.333 121.223 -0.554 0.000 2.477 82 L HA 0.078 0.890 4.340 -5.880 0.000 0.220 82 L C 0.725 177.468 176.870 -0.212 0.000 1.106 82 L CA 0.055 54.665 54.840 -0.382 0.000 0.851 82 L CB 0.026 41.821 42.059 -0.440 0.000 0.994 82 L HN 0.093 nan 8.230 nan 0.000 0.462 83 E N 1.846 121.930 120.200 -0.193 0.000 2.376 83 E HA 0.111 0.933 4.350 -5.880 0.000 0.266 83 E C -2.260 174.265 176.600 -0.125 0.000 1.009 83 E CA -2.026 54.287 56.400 -0.146 0.000 0.902 83 E CB 0.638 30.247 29.700 -0.151 0.000 0.972 83 E HN -0.105 nan 8.360 nan 0.000 0.439 84 P HA -0.103 nan 4.420 nan 0.000 0.265 84 P C 0.458 177.713 177.300 -0.076 0.000 1.187 84 P CA -0.069 62.990 63.100 -0.069 0.000 0.766 84 P CB 0.499 32.168 31.700 -0.052 0.000 0.820 85 L N 4.444 125.638 121.223 -0.048 0.000 2.081 85 L HA -0.254 0.558 4.340 -5.880 0.000 0.212 85 L C 2.098 178.961 176.870 -0.013 0.000 1.080 85 L CA 2.393 57.217 54.840 -0.027 0.000 0.754 85 L CB -1.304 40.769 42.059 0.024 0.000 0.893 85 L HN 0.449 nan 8.230 nan 0.000 0.433 86 A N -1.864 120.948 122.820 -0.014 0.000 2.076 86 A HA -0.177 0.615 4.320 -5.880 0.000 0.220 86 A C 2.013 179.590 177.584 -0.012 0.000 1.160 86 A CA 2.141 54.175 52.037 -0.006 0.000 0.653 86 A CB -0.874 18.119 19.000 -0.012 0.000 0.801 86 A HN 0.624 nan 8.150 nan 0.000 0.455 87 T N -4.797 109.732 114.554 -0.041 0.000 3.058 87 T HA 0.216 1.038 4.350 -5.880 0.000 0.278 87 T C 1.452 176.093 174.700 -0.098 0.000 0.974 87 T CA 0.296 62.368 62.100 -0.046 0.000 0.893 87 T CB -0.056 68.786 68.868 -0.043 0.000 1.138 87 T HN 0.395 nan 8.240 nan 0.000 0.529 88 R N 0.425 120.807 120.500 -0.198 0.000 2.117 88 R HA -0.108 0.704 4.340 -5.880 0.000 0.243 88 R C 0.734 176.722 176.300 -0.519 0.000 1.143 88 R CA 1.684 57.526 56.100 -0.429 0.000 0.968 88 R CB -0.215 29.673 30.300 -0.686 0.000 0.863 88 R HN 0.507 nan 8.270 nan 0.000 0.444 89 Y N -1.541 118.769 120.300 0.016 0.000 2.481 89 Y HA 0.155 1.178 4.550 -5.879 0.000 0.247 89 Y C 1.712 177.625 175.900 0.022 0.000 1.151 89 Y CA 0.484 58.601 58.100 0.029 0.000 1.238 89 Y CB 0.858 39.306 38.460 -0.019 0.000 1.179 89 Y HN 0.169 nan 8.280 nan 0.000 0.524 90 T N -3.709 110.898 114.554 0.089 0.000 2.978 90 T HA 0.202 1.024 4.350 -5.880 0.000 0.248 90 T C 0.695 175.421 174.700 0.042 0.000 1.018 90 T CA -0.220 61.919 62.100 0.065 0.000 1.026 90 T CB 0.179 69.071 68.868 0.040 0.000 1.032 90 T HN -0.114 nan 8.240 nan 0.000 0.485 91 K N 2.669 123.079 120.400 0.017 0.000 2.355 91 K HA 0.347 1.139 4.320 -5.880 0.000 0.270 91 K C -2.544 174.075 176.600 0.031 0.000 1.003 91 K CA -1.696 54.597 56.287 0.011 0.000 0.957 91 K CB 0.200 32.691 32.500 -0.015 0.000 0.939 91 K HN 0.175 nan 8.250 nan 0.000 0.482 92 P HA 0.017 nan 4.420 nan 0.000 0.267 92 P C -0.830 176.494 177.300 0.039 0.000 1.200 92 P CA 0.326 63.452 63.100 0.043 0.000 0.772 92 P CB 0.613 32.330 31.700 0.027 0.000 0.855 93 R N 0.430 120.969 120.500 0.065 0.000 2.854 93 R HA 0.770 1.582 4.340 -5.880 0.000 0.271 93 R C 0.046 176.337 176.300 -0.015 0.000 0.996 93 R CA -0.679 55.441 56.100 0.033 0.000 0.961 93 R CB 2.119 32.473 30.300 0.090 0.000 1.182 93 R HN 0.393 nan 8.270 nan 0.000 0.479 94 T N -0.191 114.314 114.554 -0.082 0.000 2.693 94 T HA 0.579 1.401 4.350 -5.880 0.000 0.278 94 T C -1.169 173.413 174.700 -0.197 0.000 0.994 94 T CA -0.621 61.412 62.100 -0.112 0.000 1.033 94 T CB 1.518 70.361 68.868 -0.041 0.000 1.342 94 T HN 0.368 nan 8.240 nan 0.000 0.538 95 V N 0.204 120.045 119.914 -0.121 0.000 2.769 95 V HA 0.807 1.399 4.120 -5.880 0.000 0.312 95 V C -0.947 175.121 176.094 -0.042 0.000 1.058 95 V CA -0.693 61.549 62.300 -0.096 0.000 0.952 95 V CB 1.530 33.356 31.823 0.005 0.000 1.019 95 V HN 0.916 nan 8.190 nan 0.000 0.445 96 Q N 1.441 121.203 119.800 -0.064 0.000 2.397 96 Q HA 0.595 1.407 4.340 -5.880 0.000 0.275 96 Q C -1.153 174.789 176.000 -0.096 0.000 1.090 96 Q CA -0.853 54.920 55.803 -0.051 0.000 0.809 96 Q CB 3.256 31.972 28.738 -0.037 0.000 1.362 96 Q HN 0.801 nan 8.270 nan 0.000 0.431 97 R N 1.236 121.685 120.500 -0.085 0.000 2.312 97 R HA 0.511 1.322 4.340 -5.880 0.000 0.311 97 R C -0.924 175.345 176.300 -0.051 0.000 1.004 97 R CA -0.410 55.622 56.100 -0.112 0.000 0.902 97 R CB 0.908 31.149 30.300 -0.098 0.000 1.073 97 R HN 0.481 nan 8.270 nan 0.000 0.457 98 D N 0.247 120.624 120.400 -0.037 0.000 2.671 98 D HA 0.044 1.156 4.640 -5.880 0.000 0.273 98 D C -1.082 175.236 176.300 0.030 0.000 1.264 98 D CA -0.581 53.420 54.000 0.001 0.000 0.788 98 D CB 1.434 42.239 40.800 0.008 0.000 1.324 98 D HN 0.204 nan 8.370 nan 0.000 0.424 99 Q N 0.731 120.560 119.800 0.048 0.000 2.337 99 Q HA 0.046 0.858 4.340 -5.880 0.000 0.270 99 Q C -0.044 176.042 176.000 0.143 0.000 1.002 99 Q CA -0.045 55.807 55.803 0.082 0.000 0.888 99 Q CB 0.809 29.583 28.738 0.061 0.000 1.222 99 Q HN 0.488 nan 8.270 nan 0.000 0.400 100 W N 4.345 125.625 121.300 -0.034 0.000 2.343 100 W HA -0.063 1.068 4.660 -5.883 0.000 0.337 100 W C -1.059 175.485 176.519 0.041 0.000 1.320 100 W CA -0.127 57.208 57.345 -0.017 0.000 1.290 100 W CB 0.194 29.595 29.460 -0.098 0.000 1.206 100 W HN 0.529 nan 8.180 nan 0.000 0.565 101 F N 6.414 125.893 119.950 -0.785 0.000 2.420 101 F HA 0.463 1.460 4.527 -5.882 0.000 0.352 101 F C 0.792 176.154 175.800 -0.730 0.000 1.108 101 F CA 1.313 58.949 58.000 -0.607 0.000 1.162 101 F CB 0.415 39.124 39.000 -0.484 0.000 1.118 101 F HN 0.734 nan 8.300 nan 0.000 0.510 102 G N 3.306 111.504 108.800 -1.003 0.000 2.568 102 G HA2 -0.203 0.229 3.960 -5.880 0.000 0.222 102 G HA3 -0.203 0.229 3.960 -5.880 0.000 0.222 102 G C -0.192 174.605 174.900 -0.171 0.000 1.321 102 G CA -0.485 44.204 45.100 -0.684 0.000 0.893 102 G HN 0.888 nan 8.290 nan 0.000 0.569 103 T N 0.341 114.900 114.554 0.007 0.000 2.856 103 T HA 0.533 1.355 4.350 -5.880 0.000 0.306 103 T C 1.477 176.359 174.700 0.303 0.000 1.062 103 T CA 1.201 63.383 62.100 0.137 0.000 1.083 103 T CB 0.015 68.981 68.868 0.163 0.000 0.984 103 T HN 1.934 nan 8.240 nan 0.000 0.542 104 G N 1.065 109.954 108.800 0.148 0.000 2.634 104 G HA2 0.496 0.928 3.960 -5.880 0.000 0.255 104 G HA3 0.496 0.928 3.960 -5.880 0.000 0.255 104 G C -1.054 173.778 174.900 -0.113 0.000 1.205 104 G CA -0.492 44.478 45.100 -0.217 0.000 0.884 104 G HN 0.768 nan 8.290 nan 0.000 0.549 105 V N 0.686 120.293 119.914 -0.511 0.000 2.577 105 V HA 0.339 0.931 4.120 -5.880 0.000 0.303 105 V C -0.515 175.501 176.094 -0.130 0.000 1.042 105 V CA -0.732 61.328 62.300 -0.400 0.000 0.872 105 V CB 1.579 32.940 31.823 -0.770 0.000 0.998 105 V HN 0.713 nan 8.190 nan 0.000 0.423 106 L N 5.452 126.836 121.223 0.268 0.000 2.265 106 L HA 0.559 1.371 4.340 -5.880 0.000 0.288 106 L C -0.133 176.607 176.870 -0.216 0.000 1.058 106 L CA 0.357 55.268 54.840 0.117 0.000 0.809 106 L CB 0.602 42.802 42.059 0.234 0.000 1.179 106 L HN 0.601 nan 8.230 nan 0.000 0.429 107 K N 6.536 126.669 120.400 -0.445 0.000 2.244 107 K HA 0.635 1.427 4.320 -5.880 0.000 0.260 107 K C -1.407 175.026 176.600 -0.277 0.000 0.951 107 K CA -0.573 55.413 56.287 -0.503 0.000 0.826 107 K CB 1.814 33.548 32.500 -1.277 0.000 1.108 107 K HN 0.544 nan 8.250 nan 0.000 0.433 108 L N 1.849 123.029 121.223 -0.072 0.000 2.365 108 L HA 0.758 1.570 4.340 -5.880 0.000 0.273 108 L C -0.697 176.243 176.870 0.117 0.000 1.000 108 L CA -0.960 53.809 54.840 -0.119 0.000 0.819 108 L CB 2.013 43.864 42.059 -0.348 0.000 1.284 108 L HN 0.707 nan 8.230 nan 0.000 0.418 109 A N 3.039 125.921 122.820 0.104 0.000 2.427 109 A HA 0.716 1.508 4.320 -5.880 0.000 0.298 109 A C -0.934 176.642 177.584 -0.013 0.000 1.036 109 A CA -0.722 51.379 52.037 0.107 0.000 0.701 109 A CB 1.434 20.558 19.000 0.206 0.000 1.250 109 A HN 0.748 nan 8.150 nan 0.000 0.412 110 R N 2.065 122.506 120.500 -0.099 0.000 2.349 110 R HA 0.441 1.252 4.340 -5.880 0.000 0.299 110 R C -2.614 173.614 176.300 -0.118 0.000 1.027 110 R CA -1.633 54.401 56.100 -0.111 0.000 0.958 110 R CB 0.623 30.834 30.300 -0.148 0.000 1.047 110 R HN 0.408 nan 8.270 nan 0.000 0.468 111 P HA -0.054 nan 4.420 nan 0.000 0.262 111 P C 0.660 177.902 177.300 -0.096 0.000 1.182 111 P CA 0.987 64.046 63.100 -0.068 0.000 0.761 111 P CB 0.585 32.266 31.700 -0.032 0.000 0.795 112 G N 1.746 110.488 108.800 -0.096 0.000 2.234 112 G HA2 -0.287 0.145 3.960 -5.880 0.000 0.260 112 G HA3 -0.287 0.145 3.960 -5.880 0.000 0.260 112 G C 0.215 175.026 174.900 -0.148 0.000 0.987 112 G CA 0.113 45.155 45.100 -0.097 0.000 0.625 112 G HN 0.624 nan 8.290 nan 0.000 0.532 113 E N 0.615 120.673 120.200 -0.237 0.000 2.283 113 E HA 0.650 1.472 4.350 -5.880 0.000 0.278 113 E C 0.975 177.362 176.600 -0.356 0.000 1.027 113 E CA 0.028 56.167 56.400 -0.436 0.000 0.843 113 E CB 0.862 30.144 29.700 -0.696 0.000 1.062 113 E HN 0.606 nan 8.360 nan 0.000 0.401 114 A N 5.667 128.322 122.820 -0.275 0.000 2.840 114 A HA 0.250 1.042 4.320 -5.880 0.000 0.269 114 A C -1.218 176.545 177.584 0.299 0.000 1.439 114 A CA -0.262 51.809 52.037 0.058 0.000 1.083 114 A CB -0.966 18.158 19.000 0.207 0.000 1.019 114 A HN 0.578 nan 8.150 nan 0.000 0.607 115 W N -1.989 119.370 121.300 0.097 0.000 3.057 115 W HA 0.582 5.267 4.660 0.041 0.000 0.328 115 W C -0.695 175.915 176.519 0.152 0.000 1.232 115 W CA -0.300 57.112 57.345 0.111 0.000 1.187 115 W CB -0.001 29.512 29.460 0.089 0.000 1.417 115 W HN 0.253 nan 8.180 nan 0.000 0.569 116 S N 0.369 116.392 115.700 0.537 0.000 2.600 116 S HA 0.862 1.804 4.470 -5.880 0.000 0.300 116 S C -1.534 173.358 174.600 0.487 0.000 1.087 116 S CA -0.938 57.591 58.200 0.547 0.000 0.965 116 S CB 1.867 65.570 63.200 0.838 0.000 1.089 116 S HN 0.832 nan 8.310 nan 0.000 0.496 117 V N 2.012 122.192 119.914 0.443 0.000 2.448 117 V HA 0.499 1.091 4.120 -5.880 0.000 0.295 117 V C -1.274 175.125 176.094 0.508 0.000 1.025 117 V CA -0.504 62.002 62.300 0.343 0.000 0.859 117 V CB 0.971 32.883 31.823 0.149 0.000 0.988 117 V HN 0.883 nan 8.190 nan 0.000 0.431 118 W N 4.938 126.375 121.300 0.228 0.000 2.573 118 W HA 0.759 1.898 4.660 -5.868 0.000 0.326 118 W C -0.827 175.793 176.519 0.169 0.000 1.049 118 W CA -1.642 55.774 57.345 0.117 0.000 1.220 118 W CB 1.242 30.796 29.460 0.157 0.000 1.373 118 W HN 0.270 nan 8.180 nan 0.000 0.507 119 L N 2.992 124.327 121.223 0.187 0.000 2.317 119 L HA 0.566 1.378 4.340 -5.880 0.000 0.281 119 L C -0.643 176.132 176.870 -0.159 0.000 1.024 119 L CA -0.394 54.444 54.840 -0.005 0.000 0.810 119 L CB 0.603 42.517 42.059 -0.242 0.000 1.240 119 L HN 0.129 nan 8.230 nan 0.000 0.427 120 F N 1.402 121.254 119.950 -0.163 0.000 2.532 120 F HA 0.550 1.544 4.527 -5.889 0.000 0.321 120 F C -0.542 175.135 175.800 -0.204 0.000 1.089 120 F CA -0.540 57.480 58.000 0.033 0.000 0.926 120 F CB 1.808 40.870 39.000 0.103 0.000 1.168 120 F HN 0.267 nan 8.300 nan 0.000 0.459 121 W N 2.039 123.475 121.300 0.227 0.000 2.736 121 W HA 0.277 1.414 4.660 -5.872 0.000 0.335 121 W C -0.544 175.988 176.519 0.020 0.000 1.059 121 W CA -0.743 56.665 57.345 0.105 0.000 1.226 121 W CB 1.860 31.366 29.460 0.078 0.000 1.416 121 W HN 0.397 nan 8.180 nan 0.000 0.505 122 D N 1.797 122.321 120.400 0.206 0.000 2.369 122 D HA 0.148 1.260 4.640 -5.880 0.000 0.241 122 D C -1.960 174.387 176.300 0.078 0.000 1.271 122 D CA -0.783 53.288 54.000 0.118 0.000 0.942 122 D CB 0.102 40.952 40.800 0.083 0.000 1.129 122 D HN -0.220 nan 8.370 nan 0.000 0.476 123 P HA 0.106 nan 4.420 nan 0.000 0.268 123 P C 0.497 177.805 177.300 0.013 0.000 1.208 123 P CA 0.418 63.507 63.100 -0.020 0.000 0.777 123 P CB 0.368 32.066 31.700 -0.002 0.000 0.875 124 G N 1.014 109.803 108.800 -0.019 0.000 2.198 124 G HA2 -0.253 0.179 3.960 -5.880 0.000 0.260 124 G HA3 -0.253 0.179 3.960 -5.880 0.000 0.260 124 G C -0.120 174.919 174.900 0.232 0.000 1.025 124 G CA 0.055 45.217 45.100 0.104 0.000 0.769 124 G HN 0.570 nan 8.290 nan 0.000 0.507 125 W N -1.853 119.494 121.300 0.079 0.000 5.361 125 W HA -0.197 0.932 4.660 -5.884 0.000 0.385 125 W C 0.983 177.705 176.519 0.338 0.000 1.458 125 W CA 0.764 58.147 57.345 0.062 0.000 0.922 125 W CB -1.195 28.158 29.460 -0.179 0.000 2.606 125 W HN 0.650 nan 8.180 nan 0.000 1.450 126 R N 1.904 122.684 120.500 0.467 0.000 2.204 126 R HA 0.310 1.122 4.340 -5.880 0.000 0.341 126 R C 0.343 176.919 176.300 0.460 0.000 1.035 126 R CA -0.935 55.413 56.100 0.414 0.000 0.887 126 R CB 0.066 30.506 30.300 0.233 0.000 1.114 126 R HN -0.073 nan 8.270 nan 0.000 0.473 127 F N 4.274 124.416 119.950 0.320 0.000 2.629 127 F HA -0.055 0.939 4.527 -5.889 0.000 0.377 127 F C 0.859 176.572 175.800 -0.145 0.000 1.101 127 F CA 0.859 58.803 58.000 -0.094 0.000 1.301 127 F CB 0.827 39.681 39.000 -0.244 0.000 1.062 127 F HN 0.593 nan 8.300 nan 0.000 0.583 128 K N 2.934 122.686 120.400 -1.079 0.000 2.266 128 K HA 0.200 0.992 4.320 -5.880 0.000 0.209 128 K C -0.279 175.642 176.600 -1.132 0.000 1.065 128 K CA 0.236 56.052 56.287 -0.784 0.000 0.946 128 K CB 0.289 32.566 32.500 -0.371 0.000 1.069 128 K HN 0.659 nan 8.250 nan 0.000 0.472 129 N N -0.885 116.918 118.700 -1.496 0.000 2.598 129 N HA 0.145 1.357 4.740 -5.880 0.000 0.263 129 N C -1.755 173.290 175.510 -0.774 0.000 1.254 129 N CA -0.518 51.882 53.050 -1.084 0.000 0.863 129 N CB 1.087 38.957 38.487 -1.028 0.000 1.586 129 N HN 0.111 nan 8.380 nan 0.000 0.491 130 W N 1.012 122.177 121.300 -0.224 0.000 2.449 130 W HA 0.440 1.587 4.660 -5.856 0.000 0.331 130 W C -0.671 175.718 176.519 -0.217 0.000 1.119 130 W CA -0.303 57.063 57.345 0.034 0.000 1.240 130 W CB 0.805 30.454 29.460 0.316 0.000 1.251 130 W HN 0.407 nan 8.180 nan 0.000 0.576 131 Y N 0.669 121.202 120.300 0.389 0.000 2.338 131 Y HA 0.280 1.295 4.550 -5.891 0.000 0.333 131 Y C 0.095 176.020 175.900 0.040 0.000 0.968 131 Y CA -1.006 57.182 58.100 0.147 0.000 1.123 131 Y CB 1.815 40.351 38.460 0.126 0.000 1.165 131 Y HN -0.115 nan 8.280 nan 0.000 0.452 132 V N 3.478 123.481 119.914 0.148 0.000 2.385 132 V HA 0.124 0.715 4.120 -5.880 0.000 0.269 132 V C -0.323 175.726 176.094 -0.074 0.000 1.043 132 V CA -0.637 61.666 62.300 0.005 0.000 0.906 132 V CB 0.850 32.586 31.823 -0.146 0.000 0.995 132 V HN 0.658 nan 8.190 nan 0.000 0.467 133 N N 5.161 123.769 118.700 -0.153 0.000 2.500 133 N HA 0.378 1.590 4.740 -5.880 0.000 0.236 133 N C -0.483 175.077 175.510 0.084 0.000 1.022 133 N CA -0.377 52.554 53.050 -0.199 0.000 0.935 133 N CB 0.514 38.675 38.487 -0.543 0.000 1.147 133 N HN 0.639 nan 8.380 nan 0.000 0.512 134 L N 3.249 124.540 121.223 0.113 0.000 2.455 134 L HA 0.235 1.047 4.340 -5.880 0.000 0.272 134 L C 0.554 177.513 176.870 0.148 0.000 1.174 134 L CA 0.299 55.282 54.840 0.240 0.000 0.869 134 L CB 0.176 42.380 42.059 0.242 0.000 1.130 134 L HN 0.651 nan 8.230 nan 0.000 0.474 135 E N 2.955 123.196 120.200 0.069 0.000 2.409 135 E HA 0.264 1.086 4.350 -5.880 0.000 0.280 135 E C -1.174 175.167 176.600 -0.432 0.000 1.079 135 E CA -1.142 55.035 56.400 -0.371 0.000 0.840 135 E CB 1.072 30.828 29.700 0.093 0.000 1.309 135 E HN 0.443 nan 8.360 nan 0.000 0.447 136 R N 1.410 121.561 120.500 -0.581 0.000 2.585 136 R HA 0.160 0.972 4.340 -5.880 0.000 0.275 136 R C -2.082 174.202 176.300 -0.027 0.000 1.018 136 R CA -0.919 55.131 56.100 -0.084 0.000 1.072 136 R CB 0.072 30.377 30.300 0.008 0.000 0.953 136 R HN 0.287 nan 8.270 nan 0.000 0.419 137 P HA -0.110 nan 4.420 nan 0.000 0.262 137 P C -0.521 176.736 177.300 -0.072 0.000 1.182 137 P CA 0.415 63.490 63.100 -0.042 0.000 0.761 137 P CB 0.348 32.023 31.700 -0.042 0.000 0.795 138 L N 2.591 123.742 121.223 -0.120 0.000 2.559 138 L HA 0.010 0.822 4.340 -5.880 0.000 0.282 138 L C 0.770 177.574 176.870 -0.109 0.000 1.232 138 L CA 0.789 55.516 54.840 -0.188 0.000 0.885 138 L CB -0.412 41.468 42.059 -0.299 0.000 1.131 138 L HN 0.348 nan 8.230 nan 0.000 0.498 139 T N 3.987 118.491 114.554 -0.083 0.000 2.743 139 T HA 0.356 1.178 4.350 -5.880 0.000 0.292 139 T C 0.133 174.885 174.700 0.086 0.000 0.972 139 T CA -0.673 61.422 62.100 -0.007 0.000 0.967 139 T CB 0.634 69.499 68.868 -0.004 0.000 0.926 139 T HN 0.439 nan 8.240 nan 0.000 0.459 140 R N 3.157 123.702 120.500 0.075 0.000 2.441 140 R HA 0.496 1.308 4.340 -5.880 0.000 0.284 140 R C -0.112 176.325 176.300 0.227 0.000 1.070 140 R CA -0.610 55.562 56.100 0.119 0.000 1.047 140 R CB 0.921 31.210 30.300 -0.018 0.000 1.016 140 R HN 0.676 nan 8.270 nan 0.000 0.477 141 W N 1.725 123.066 121.300 0.068 0.000 3.039 141 W HA 0.188 1.317 4.660 -5.884 0.000 0.354 141 W C 0.386 176.993 176.519 0.146 0.000 1.206 141 W CA -0.986 56.389 57.345 0.050 0.000 1.134 141 W CB 0.138 29.608 29.460 0.017 0.000 1.493 141 W HN 0.659 nan 8.180 nan 0.000 0.591 142 E N 0.625 120.889 120.200 0.107 0.000 2.160 142 E HA -0.032 0.790 4.350 -5.880 0.000 0.195 142 E C 1.776 178.196 176.600 -0.299 0.000 0.991 142 E CA 2.302 58.675 56.400 -0.044 0.000 0.810 142 E CB -0.733 29.017 29.700 0.083 0.000 0.742 142 E HN 0.617 nan 8.360 nan 0.000 0.466 143 G N -1.090 106.960 108.800 -1.250 0.000 3.126 143 G HA2 0.510 0.942 3.960 -5.880 0.000 0.224 143 G HA3 0.510 0.942 3.960 -5.880 0.000 0.224 143 G C 0.528 174.676 174.900 -1.254 0.000 1.142 143 G CA 0.012 44.349 45.100 -1.272 0.000 0.759 143 G HN 0.652 nan 8.290 nan 0.000 0.550 144 G N -0.962 107.003 108.800 -1.391 0.000 2.439 144 G HA2 0.411 0.843 3.960 -5.880 0.000 0.186 144 G HA3 0.411 0.843 3.960 -5.880 0.000 0.186 144 G C -1.292 173.351 174.900 -0.429 0.000 1.260 144 G CA 0.252 44.849 45.100 -0.837 0.000 1.020 144 G HN 1.177 nan 8.290 nan 0.000 0.470 145 V N -2.005 117.824 119.914 -0.142 0.000 2.789 145 V HA 0.857 1.448 4.120 -5.880 0.000 0.311 145 V C -1.752 174.271 176.094 -0.119 0.000 1.073 145 V CA -0.957 61.290 62.300 -0.089 0.000 0.921 145 V CB 1.965 33.547 31.823 -0.402 0.000 1.009 145 V HN 0.649 nan 8.190 nan 0.000 0.426 146 D N 1.950 122.303 120.400 -0.079 0.000 2.481 146 D HA 0.833 1.945 4.640 -5.880 0.000 0.244 146 D C -0.353 175.776 176.300 -0.285 0.000 1.057 146 D CA -0.034 53.847 54.000 -0.197 0.000 0.848 146 D CB 2.225 42.947 40.800 -0.131 0.000 1.388 146 D HN 0.842 nan 8.370 nan 0.000 0.475 147 S N 0.570 116.056 115.700 -0.355 0.000 2.840 147 S HA 0.648 1.590 4.470 -5.880 0.000 0.307 147 S C -1.663 172.971 174.600 0.057 0.000 1.180 147 S CA -0.626 57.464 58.200 -0.182 0.000 0.846 147 S CB 1.175 64.256 63.200 -0.197 0.000 1.233 147 S HN 0.339 nan 8.310 nan 0.000 0.548 148 E N 1.241 121.533 120.200 0.153 0.000 2.275 148 E HA 0.282 1.104 4.350 -5.880 0.000 0.270 148 E C -1.784 174.837 176.600 0.035 0.000 0.882 148 E CA -0.710 55.790 56.400 0.166 0.000 0.758 148 E CB 1.834 31.595 29.700 0.102 0.000 1.195 148 E HN 0.571 nan 8.360 nan 0.000 0.419 149 D N 1.434 121.797 120.400 -0.061 0.000 2.302 149 D HA 0.075 1.186 4.640 -5.880 0.000 0.248 149 D C -0.223 175.840 176.300 -0.394 0.000 1.094 149 D CA 0.046 53.858 54.000 -0.312 0.000 0.897 149 D CB 0.735 41.247 40.800 -0.479 0.000 1.200 149 D HN 0.679 nan 8.370 nan 0.000 0.429 150 H N 2.780 121.713 119.070 -0.229 0.000 2.528 150 H HA 0.125 1.147 4.556 -5.890 0.000 0.282 150 H C 0.103 175.560 175.328 0.215 0.000 1.097 150 H CA -0.478 55.564 56.048 -0.010 0.000 1.121 150 H CB 0.259 30.123 29.762 0.169 0.000 1.590 150 H HN 0.401 nan 8.280 nan 0.000 0.553 151 F N -1.939 118.154 119.950 0.238 0.000 2.546 151 F HA -0.334 0.665 4.527 -5.880 0.000 0.676 151 F C 0.426 176.335 175.800 0.182 0.000 0.489 151 F CA 0.321 58.439 58.000 0.196 0.000 0.816 151 F CB -1.015 38.097 39.000 0.187 0.000 1.671 151 F HN 0.110 nan 8.300 nan 0.000 0.264 152 L N 2.970 124.402 121.223 0.349 0.000 2.380 152 L HA 0.438 1.250 4.340 -5.880 0.000 0.273 152 L C -0.027 176.911 176.870 0.114 0.000 1.138 152 L CA 0.179 55.085 54.840 0.110 0.000 0.832 152 L CB 0.383 42.275 42.059 -0.279 0.000 1.124 152 L HN 0.123 nan 8.230 nan 0.000 0.454 153 D N 4.730 125.217 120.400 0.145 0.000 2.493 153 D HA 0.564 1.676 4.640 -5.880 0.000 0.239 153 D C -0.755 175.683 176.300 0.231 0.000 1.049 153 D CA -0.073 53.995 54.000 0.113 0.000 1.008 153 D CB 1.992 42.797 40.800 0.010 0.000 1.398 153 D HN 0.381 nan 8.370 nan 0.000 0.513 154 I N 0.331 120.985 120.570 0.140 0.000 2.545 154 I HA 0.240 0.882 4.170 -5.880 0.000 0.292 154 I C -0.272 175.904 176.117 0.099 0.000 1.040 154 I CA -0.708 60.646 61.300 0.090 0.000 1.068 154 I CB 2.174 40.101 38.000 -0.123 0.000 1.251 154 I HN 0.063 nan 8.210 nan 0.000 0.424 155 S N 4.823 120.504 115.700 -0.031 0.000 2.451 155 S HA 0.733 1.675 4.470 -5.880 0.000 0.301 155 S C -0.781 173.654 174.600 -0.274 0.000 1.116 155 S CA -0.445 57.645 58.200 -0.183 0.000 1.093 155 S CB 1.074 64.067 63.200 -0.345 0.000 1.017 155 S HN 0.336 nan 8.310 nan 0.000 0.482 156 V N 5.424 125.190 119.914 -0.247 0.000 2.540 156 V HA 0.475 1.067 4.120 -5.880 0.000 0.302 156 V C -0.878 175.219 176.094 0.005 0.000 1.035 156 V CA -0.827 61.473 62.300 0.000 0.000 0.873 156 V CB 1.529 33.389 31.823 0.061 0.000 0.992 156 V HN 0.953 nan 8.190 nan 0.000 0.428 157 H N 4.515 123.743 119.070 0.264 0.000 2.525 157 H HA 0.396 1.425 4.556 -5.878 0.000 0.340 157 H C -1.868 173.739 175.328 0.465 0.000 1.168 157 H CA -1.834 54.349 56.048 0.226 0.000 1.247 157 H CB 1.276 31.091 29.762 0.088 0.000 1.568 157 H HN 0.316 nan 8.280 nan 0.000 0.536 158 P HA -0.159 nan 4.420 nan 0.000 0.219 158 P C 0.565 178.072 177.300 0.344 0.000 1.146 158 P CA 1.352 64.793 63.100 0.568 0.000 0.808 158 P CB 0.171 32.081 31.700 0.350 0.000 0.779 159 D N -1.099 119.425 120.400 0.207 0.000 2.363 159 D HA -0.079 1.033 4.640 -5.880 0.000 0.226 159 D C 0.564 176.818 176.300 -0.076 0.000 1.020 159 D CA 0.063 54.089 54.000 0.044 0.000 0.892 159 D CB -0.557 40.263 40.800 0.033 0.000 0.900 159 D HN 0.080 nan 8.370 nan 0.000 0.531 160 R N -1.598 118.865 120.500 -0.061 0.000 3.892 160 R HA -0.141 0.671 4.340 -5.880 0.000 0.441 160 R C 0.069 176.380 176.300 0.019 0.000 1.052 160 R CA 1.152 57.104 56.100 -0.245 0.000 1.190 160 R CB -3.180 26.680 30.300 -0.732 0.000 1.808 160 R HN 0.523 nan 8.270 nan 0.000 0.538 161 T N -0.874 113.733 114.554 0.089 0.000 2.828 161 T HA 0.488 1.310 4.350 -5.880 0.000 0.290 161 T C 0.348 175.194 174.700 0.243 0.000 1.019 161 T CA -0.190 61.969 62.100 0.098 0.000 1.031 161 T CB 1.574 70.432 68.868 -0.016 0.000 1.001 161 T HN 0.429 nan 8.240 nan 0.000 0.531 162 W N 1.584 122.880 121.300 -0.008 0.000 3.118 162 W HA 0.620 1.790 4.660 -5.816 0.000 0.328 162 W C -1.654 174.817 176.519 -0.080 0.000 1.239 162 W CA -1.196 56.094 57.345 -0.093 0.000 1.176 162 W CB 0.575 29.879 29.460 -0.259 0.000 1.433 162 W HN 1.121 nan 8.180 nan 0.000 0.562 163 H N -2.275 116.778 119.070 -0.028 0.000 3.014 163 H HA 0.548 1.581 4.556 -5.871 0.000 0.337 163 H C -1.589 173.756 175.328 0.030 0.000 1.320 163 H CA -1.286 54.577 56.048 -0.307 0.000 1.128 163 H CB 0.840 30.488 29.762 -0.190 0.000 1.862 163 H HN 0.442 nan 8.280 nan 0.000 0.536 164 W N 1.188 122.693 121.300 0.342 0.000 2.126 164 W HA 0.537 1.657 4.660 -5.900 0.000 0.346 164 W C 0.330 177.026 176.519 0.295 0.000 1.279 164 W CA -0.453 57.061 57.345 0.282 0.000 1.259 164 W CB 0.694 30.270 29.460 0.194 0.000 1.133 164 W HN 0.278 nan 8.180 nan 0.000 0.592 165 R N 0.935 121.712 120.500 0.463 0.000 2.725 165 R HA 0.130 0.942 4.340 -5.880 0.000 0.277 165 R C -0.749 175.688 176.300 0.227 0.000 0.987 165 R CA -0.854 55.432 56.100 0.310 0.000 0.901 165 R CB 1.666 32.094 30.300 0.213 0.000 1.207 165 R HN 0.585 nan 8.270 nan 0.000 0.463 166 D N 0.637 121.144 120.400 0.179 0.000 2.945 166 D HA -0.173 0.939 4.640 -5.880 0.000 0.225 166 D C 0.784 177.195 176.300 0.184 0.000 1.158 166 D CA 1.321 55.423 54.000 0.172 0.000 0.805 166 D CB -0.629 40.275 40.800 0.172 0.000 1.098 166 D HN 0.713 nan 8.370 nan 0.000 0.426 167 E N -0.174 120.115 120.200 0.148 0.000 2.153 167 E HA -0.184 0.638 4.350 -5.880 0.000 0.194 167 E C 1.336 178.019 176.600 0.139 0.000 0.988 167 E CA 1.203 57.659 56.400 0.094 0.000 0.811 167 E CB 0.189 29.891 29.700 0.002 0.000 0.746 167 E HN 0.250 nan 8.360 nan 0.000 0.466 168 D N 0.332 120.803 120.400 0.119 0.000 2.144 168 D HA -0.145 0.966 4.640 -5.880 0.000 0.200 168 D C 1.613 177.980 176.300 0.112 0.000 0.978 168 D CA 0.923 54.982 54.000 0.098 0.000 0.833 168 D CB -0.094 40.754 40.800 0.081 0.000 0.961 168 D HN 0.303 nan 8.370 nan 0.000 0.470 169 E N -0.321 119.980 120.200 0.168 0.000 2.072 169 E HA -0.153 0.669 4.350 -5.880 0.000 0.191 169 E C 1.931 178.526 176.600 -0.009 0.000 0.985 169 E CA 0.354 56.871 56.400 0.195 0.000 0.801 169 E CB -0.220 29.688 29.700 0.346 0.000 0.750 169 E HN 0.233 nan 8.360 nan 0.000 0.452 170 F N 1.941 121.866 119.950 -0.042 0.000 2.065 170 F HA -0.274 0.732 4.527 -5.867 0.000 0.298 170 F C 2.312 177.985 175.800 -0.212 0.000 1.112 170 F CA 1.713 59.644 58.000 -0.115 0.000 1.212 170 F CB -0.469 38.517 39.000 -0.025 0.000 0.975 170 F HN -0.047 nan 8.300 nan 0.000 0.476 171 A N -0.320 122.466 122.820 -0.056 0.000 1.883 171 A HA -0.305 0.487 4.320 -5.880 0.000 0.217 171 A C 2.105 179.552 177.584 -0.229 0.000 1.186 171 A CA 2.010 53.965 52.037 -0.137 0.000 0.624 171 A CB -1.144 17.853 19.000 -0.005 0.000 0.822 171 A HN 0.550 nan 8.150 nan 0.000 0.444 172 Q N -0.242 119.454 119.800 -0.172 0.000 2.084 172 Q HA -0.033 0.778 4.340 -5.880 0.000 0.202 172 Q C 2.050 177.859 176.000 -0.319 0.000 0.978 172 Q CA 2.242 57.959 55.803 -0.142 0.000 0.844 172 Q CB -0.656 28.103 28.738 0.035 0.000 0.898 172 Q HN 0.562 nan 8.270 nan 0.000 0.426 173 A N 0.084 122.504 122.820 -0.666 0.000 1.940 173 A HA -0.158 0.634 4.320 -5.880 0.000 0.219 173 A C 1.994 179.190 177.584 -0.646 0.000 1.176 173 A CA 1.542 52.984 52.037 -0.992 0.000 0.631 173 A CB -0.824 16.983 19.000 -1.988 0.000 0.814 173 A HN 0.475 nan 8.150 nan 0.000 0.446 174 L N -0.188 120.673 121.223 -0.603 0.000 2.027 174 L HA -0.088 0.724 4.340 -5.880 0.000 0.206 174 L C 2.436 179.146 176.870 -0.268 0.000 1.074 174 L CA 1.868 56.445 54.840 -0.439 0.000 0.745 174 L CB -0.650 41.127 42.059 -0.470 0.000 0.898 174 L HN 0.337 nan 8.230 nan 0.000 0.433 175 R N -0.399 119.966 120.500 -0.225 0.000 2.105 175 R HA -0.141 0.671 4.340 -5.880 0.000 0.239 175 R C 1.317 177.548 176.300 -0.114 0.000 1.135 175 R CA 1.442 57.460 56.100 -0.137 0.000 0.967 175 R CB -0.433 29.805 30.300 -0.102 0.000 0.861 175 R HN 0.453 nan 8.270 nan 0.000 0.442 176 D N -0.843 119.476 120.400 -0.136 0.000 2.349 176 D HA 0.047 1.159 4.640 -5.880 0.000 0.224 176 D C 0.999 177.243 176.300 -0.093 0.000 1.029 176 D CA 0.819 54.765 54.000 -0.089 0.000 0.879 176 D CB 0.468 41.237 40.800 -0.052 0.000 0.906 176 D HN 0.440 nan 8.370 nan 0.000 0.528 177 G N 0.705 109.428 108.800 -0.128 0.000 2.153 177 G HA2 -0.303 0.129 3.960 -5.880 0.000 0.252 177 G HA3 -0.303 0.129 3.960 -5.880 0.000 0.252 177 G C 0.346 175.189 174.900 -0.094 0.000 0.994 177 G CA 0.106 45.146 45.100 -0.101 0.000 0.698 177 G HN 0.223 nan 8.290 nan 0.000 0.521 181 P HA -0.159 nan 4.420 nan 0.000 0.216 181 P C 1.267 178.559 177.300 -0.014 0.000 1.150 181 P CA 2.276 65.355 63.100 -0.035 0.000 0.837 181 P CB -0.107 31.577 31.700 -0.026 0.000 0.786 182 A N 1.206 124.020 122.820 -0.011 0.000 1.858 182 A HA -0.195 0.597 4.320 -5.880 0.000 0.216 182 A C 2.561 180.145 177.584 0.001 0.000 1.190 182 A CA 2.859 54.896 52.037 -0.000 0.000 0.617 182 A CB -1.614 17.385 19.000 -0.001 0.000 0.827 182 A HN 0.397 nan 8.150 nan 0.000 0.443 183 S N 0.316 116.008 115.700 -0.013 0.000 2.382 183 S HA -0.006 0.936 4.470 -5.880 0.000 0.228 183 S C 2.119 176.712 174.600 -0.012 0.000 1.027 183 S CA 1.463 59.647 58.200 -0.027 0.000 0.991 183 S CB -0.816 62.358 63.200 -0.043 0.000 0.823 183 S HN 0.963 nan 8.310 nan 0.000 0.469 184 A N 2.191 125.012 122.820 0.002 0.000 1.908 184 A HA 0.164 0.956 4.320 -5.880 0.000 0.218 184 A C 2.452 180.132 177.584 0.160 0.000 1.181 184 A CA 1.706 53.801 52.037 0.097 0.000 0.627 184 A CB -1.865 17.125 19.000 -0.017 0.000 0.818 184 A HN 0.669 nan 8.150 nan 0.000 0.445 185 G N -0.560 108.286 108.800 0.077 0.000 2.440 185 G HA2 -0.266 0.166 3.960 -5.880 0.000 0.218 185 G HA3 -0.266 0.166 3.960 -5.880 0.000 0.218 185 G C 1.770 176.708 174.900 0.063 0.000 1.154 185 G CA 0.975 46.114 45.100 0.064 0.000 0.767 185 G HN 0.580 nan 8.290 nan 0.000 0.552 186 R N -0.269 120.262 120.500 0.052 0.000 2.092 186 R HA -0.011 0.801 4.340 -5.880 0.000 0.231 186 R C 2.686 179.031 176.300 0.076 0.000 1.119 186 R CA 1.122 57.255 56.100 0.054 0.000 0.970 186 R CB -0.545 29.776 30.300 0.033 0.000 0.864 186 R HN 0.326 nan 8.270 nan 0.000 0.440 187 V N 1.272 121.229 119.914 0.071 0.000 2.295 187 V HA -0.245 0.347 4.120 -5.880 0.000 0.246 187 V C 2.348 178.467 176.094 0.041 0.000 1.049 187 V CA 1.652 64.013 62.300 0.101 0.000 1.024 187 V CB -0.446 31.493 31.823 0.194 0.000 0.648 187 V HN 0.239 nan 8.190 nan 0.000 0.447 188 R N 0.033 120.535 120.500 0.002 0.000 2.096 188 R HA -0.104 0.708 4.340 -5.880 0.000 0.235 188 R C 2.286 178.594 176.300 0.014 0.000 1.127 188 R CA 1.374 57.426 56.100 -0.080 0.000 0.968 188 R CB -0.900 29.349 30.300 -0.086 0.000 0.861 188 R HN 0.501 nan 8.270 nan 0.000 0.440 189 R N 0.663 121.196 120.500 0.055 0.000 2.083 189 R HA -0.094 0.718 4.340 -5.880 0.000 0.237 189 R C 2.105 178.478 176.300 0.121 0.000 1.137 189 R CA 1.666 57.814 56.100 0.081 0.000 0.951 189 R CB -0.281 30.067 30.300 0.081 0.000 0.851 189 R HN 0.212 nan 8.270 nan 0.000 0.434 190 A N 0.187 123.107 122.820 0.165 0.000 1.883 190 A HA -0.104 0.688 4.320 -5.880 0.000 0.217 190 A C 2.380 180.051 177.584 0.145 0.000 1.186 190 A CA 1.823 54.029 52.037 0.281 0.000 0.624 190 A CB -1.435 17.791 19.000 0.377 0.000 0.822 190 A HN 0.603 nan 8.150 nan 0.000 0.444 191 G N -0.479 108.374 108.800 0.088 0.000 2.476 191 G HA2 -0.275 0.157 3.960 -5.880 0.000 0.218 191 G HA3 -0.275 0.157 3.960 -5.880 0.000 0.218 191 G C 1.759 176.678 174.900 0.031 0.000 1.164 191 G CA 1.014 46.169 45.100 0.091 0.000 0.768 191 G HN 0.600 nan 8.290 nan 0.000 0.560 192 R N 0.333 120.876 120.500 0.071 0.000 2.096 192 R HA -0.008 0.804 4.340 -5.880 0.000 0.235 192 R C 2.976 179.244 176.300 -0.054 0.000 1.127 192 R CA 1.340 57.452 56.100 0.020 0.000 0.968 192 R CB -0.331 30.007 30.300 0.064 0.000 0.861 192 R HN 0.315 nan 8.270 nan 0.000 0.440 193 S N 0.888 116.592 115.700 0.006 0.000 2.368 193 S HA -0.108 0.834 4.470 -5.880 0.000 0.224 193 S C 2.101 176.644 174.600 -0.095 0.000 1.029 193 S CA 1.175 59.411 58.200 0.060 0.000 0.988 193 S CB -0.110 63.254 63.200 0.274 0.000 0.838 193 S HN 0.469 nan 8.310 nan 0.000 0.462 194 A N 1.163 123.699 122.820 -0.474 0.000 1.898 194 A HA -0.020 0.772 4.320 -5.880 0.000 0.216 194 A C 2.322 179.563 177.584 -0.572 0.000 1.181 194 A CA 1.326 52.851 52.037 -0.853 0.000 0.620 194 A CB -0.888 17.295 19.000 -1.362 0.000 0.819 194 A HN 0.331 nan 8.150 nan 0.000 0.442 195 V N -0.028 119.521 119.914 -0.609 0.000 2.407 195 V HA -0.273 0.319 4.120 -5.880 0.000 0.248 195 V C 3.048 178.844 176.094 -0.497 0.000 1.055 195 V CA 1.910 63.723 62.300 -0.811 0.000 1.049 195 V CB -1.195 30.023 31.823 -1.008 0.000 0.662 195 V HN 0.620 nan 8.190 nan 0.000 0.455 196 A N -0.391 122.265 122.820 -0.274 0.000 1.908 196 A HA -0.214 0.578 4.320 -5.880 0.000 0.218 196 A C 2.186 179.709 177.584 -0.101 0.000 1.181 196 A CA 1.704 53.660 52.037 -0.136 0.000 0.627 196 A CB -0.399 18.573 19.000 -0.047 0.000 0.818 196 A HN 0.539 nan 8.150 nan 0.000 0.445 197 E N 0.036 120.185 120.200 -0.084 0.000 2.077 197 E HA -0.160 0.662 4.350 -5.880 0.000 0.193 197 E C 1.981 178.534 176.600 -0.077 0.000 0.989 197 E CA 1.158 57.565 56.400 0.011 0.000 0.800 197 E CB -0.473 29.328 29.700 0.168 0.000 0.746 197 E HN 0.751 nan 8.360 nan 0.000 0.452 198 I N 0.749 121.112 120.570 -0.345 0.000 2.179 198 I HA -0.268 0.374 4.170 -5.880 0.000 0.242 198 I C 2.575 178.597 176.117 -0.158 0.000 1.088 198 I CA 1.169 62.127 61.300 -0.570 0.000 1.357 198 I CB -0.209 37.313 38.000 -0.796 0.000 1.051 198 I HN -0.007 nan 8.210 nan 0.000 0.409 199 R N 0.632 121.035 120.500 -0.162 0.000 2.115 199 R HA -0.061 0.750 4.340 -5.880 0.000 0.230 199 R C 2.195 178.525 176.300 0.050 0.000 1.111 199 R CA 1.313 57.393 56.100 -0.033 0.000 0.976 199 R CB -0.341 29.928 30.300 -0.051 0.000 0.870 199 R HN 0.344 nan 8.270 nan 0.000 0.445 200 A N -0.073 122.778 122.820 0.052 0.000 2.208 200 A HA -0.097 0.695 4.320 -5.880 0.000 0.209 200 A C 0.337 178.044 177.584 0.205 0.000 1.161 200 A CA -0.347 51.749 52.037 0.099 0.000 0.782 200 A CB -0.605 18.436 19.000 0.068 0.000 0.816 200 A HN 0.644 nan 8.150 nan 0.000 0.477 201 W N -0.182 121.087 121.300 -0.051 0.000 6.562 201 W HA -0.217 0.929 4.660 -5.857 0.000 0.418 201 W C 0.390 176.950 176.519 0.068 0.000 1.645 201 W CA 0.063 57.396 57.345 -0.020 0.000 1.086 201 W CB -1.090 28.356 29.460 -0.023 0.000 2.865 201 W HN 0.434 nan 8.180 nan 0.000 1.517 202 G N 1.456 110.271 108.800 0.026 0.000 2.509 202 G HA2 0.427 0.859 3.960 -5.880 0.000 0.269 202 G HA3 0.427 0.859 3.960 -5.880 0.000 0.269 202 G C -0.138 174.692 174.900 -0.116 0.000 1.416 202 G CA -0.179 44.921 45.100 -0.001 0.000 1.052 202 G HN 0.176 nan 8.290 nan 0.000 0.542 203 S N 1.266 116.907 115.700 -0.098 0.000 2.576 203 S HA 0.301 1.243 4.470 -5.880 0.000 0.276 203 S C -1.336 173.019 174.600 -0.408 0.000 1.339 203 S CA -0.589 57.498 58.200 -0.189 0.000 1.039 203 S CB 1.764 64.926 63.200 -0.064 0.000 0.902 203 S HN 0.513 nan 8.310 nan 0.000 0.516 204 P HA 0.166 nan 4.420 nan 0.000 0.261 204 P C 0.634 177.621 177.300 -0.523 0.000 1.268 204 P CA 0.173 63.025 63.100 -0.413 0.000 0.833 204 P CB 0.028 31.545 31.700 -0.305 0.000 1.231 205 F N 1.822 121.341 119.950 -0.717 0.000 2.126 205 F HA -0.088 0.852 4.527 -5.979 0.000 0.299 205 F C 2.525 177.719 175.800 -1.011 0.000 1.096 205 F CA 1.510 58.631 58.000 -1.464 0.000 1.255 205 F CB -1.771 35.795 39.000 -2.391 0.000 0.997 205 F HN -0.023 nan 8.300 nan 0.000 0.479 206 A N -0.900 121.511 122.820 -0.683 0.000 2.238 206 A HA -0.004 0.788 4.320 -5.880 0.000 0.208 206 A C 1.140 178.728 177.584 0.007 0.000 1.177 206 A CA 0.881 52.780 52.037 -0.230 0.000 0.804 206 A CB -0.547 18.366 19.000 -0.144 0.000 0.823 206 A HN 0.202 nan 8.150 nan 0.000 0.482 207 D N -0.669 119.730 120.400 -0.002 0.000 2.340 207 D HA 0.261 1.373 4.640 -5.880 0.000 0.217 207 D C 1.332 177.584 176.300 -0.080 0.000 1.081 207 D CA 0.889 54.884 54.000 -0.008 0.000 0.842 207 D CB 0.098 40.925 40.800 0.045 0.000 0.934 207 D HN 0.477 nan 8.370 nan 0.000 0.511 208 G N 0.633 109.479 108.800 0.078 0.000 2.153 208 G HA2 -0.314 0.118 3.960 -5.880 0.000 0.252 208 G HA3 -0.314 0.118 3.960 -5.880 0.000 0.252 208 G C 0.909 175.789 174.900 -0.033 0.000 0.994 208 G CA 0.261 45.401 45.100 0.067 0.000 0.698 208 G HN 0.368 nan 8.290 nan 0.000 0.521 209 W N 1.038 122.394 121.300 0.094 0.000 2.421 209 W HA 0.044 1.178 4.660 -5.877 0.000 0.270 209 W C 2.499 179.080 176.519 0.104 0.000 1.233 209 W CA 0.966 58.390 57.345 0.132 0.000 1.226 209 W CB 0.120 29.645 29.460 0.109 0.000 1.121 209 W HN 0.590 nan 8.180 nan 0.000 0.579 210 E N -0.085 120.034 120.200 -0.134 0.000 2.265 210 E HA -0.225 0.597 4.350 -5.880 0.000 0.196 210 E C 1.123 177.765 176.600 0.070 0.000 0.996 210 E CA 1.417 57.499 56.400 -0.531 0.000 0.832 210 E CB -0.960 27.838 29.700 -1.504 0.000 0.756 210 E HN 0.455 nan 8.360 nan 0.000 0.491 211 H N -0.835 118.374 119.070 0.231 0.000 2.548 211 H HA 0.059 1.089 4.556 -5.878 0.000 0.265 211 H C 0.106 175.471 175.328 0.063 0.000 0.969 211 H CA -0.080 56.051 56.048 0.138 0.000 1.155 211 H CB -0.622 29.161 29.762 0.035 0.000 1.394 211 H HN 0.214 nan 8.280 nan 0.000 0.570 212 W N 3.260 124.628 121.300 0.112 0.000 2.193 212 W HA 0.186 1.324 4.660 -5.870 0.000 0.338 212 W C -0.243 176.033 176.519 -0.404 0.000 1.310 212 W CA -0.016 57.311 57.345 -0.031 0.000 1.243 212 W CB 0.582 30.199 29.460 0.262 0.000 1.165 212 W HN -0.141 nan 8.180 nan 0.000 0.566 213 R N 6.272 125.718 120.500 -1.756 0.000 2.725 213 R HA 0.410 1.222 4.340 -5.880 0.000 0.277 213 R C -2.445 172.355 176.300 -2.501 0.000 0.987 213 R CA -2.078 52.685 56.100 -2.229 0.000 0.901 213 R CB 1.168 30.532 30.300 -1.559 0.000 1.207 213 R HN 0.359 nan 8.270 nan 0.000 0.463 214 P HA 0.027 nan 4.420 nan 0.000 0.274 214 P C -0.546 176.040 177.300 -1.190 0.000 1.237 214 P CA -0.322 61.867 63.100 -1.517 0.000 0.793 214 P CB 0.620 31.691 31.700 -1.048 0.000 0.977 215 D N 2.345 121.868 120.400 -1.461 0.000 2.401 215 D HA 0.024 1.136 4.640 -5.880 0.000 0.254 215 D C -1.161 174.760 176.300 -0.631 0.000 1.192 215 D CA -1.863 51.479 54.000 -1.098 0.000 0.885 215 D CB 0.565 40.462 40.800 -1.504 0.000 1.147 215 D HN 0.184 nan 8.370 nan 0.000 0.478 216 P HA -0.073 nan 4.420 nan 0.000 0.228 216 P C 0.756 178.008 177.300 -0.080 0.000 1.151 216 P CA 0.498 63.483 63.100 -0.192 0.000 0.770 216 P CB 0.245 31.837 31.700 -0.180 0.000 0.786 217 A N -1.424 121.328 122.820 -0.114 0.000 2.067 217 A HA -0.028 0.764 4.320 -5.880 0.000 0.217 217 A C 0.795 178.486 177.584 0.178 0.000 1.156 217 A CA -0.055 51.987 52.037 0.009 0.000 0.683 217 A CB -1.033 17.955 19.000 -0.019 0.000 0.808 217 A HN 0.091 nan 8.150 nan 0.000 0.455 218 W N 1.930 123.261 121.300 0.051 0.000 2.347 218 W HA 0.277 1.408 4.660 -5.883 0.000 0.333 218 W C -2.021 174.575 176.519 0.127 0.000 1.383 218 W CA -1.994 55.417 57.345 0.111 0.000 1.283 218 W CB -0.410 29.146 29.460 0.159 0.000 1.253 218 W HN 0.223 nan 8.180 nan 0.000 0.563 219 P HA 0.211 nan 4.420 nan 0.000 0.276 219 P C -0.739 176.658 177.300 0.161 0.000 1.261 219 P CA -0.442 62.789 63.100 0.218 0.000 0.800 219 P CB 1.061 32.871 31.700 0.185 0.000 1.066 220 V N 3.318 123.279 119.914 0.079 0.000 2.470 220 V HA 0.145 0.737 4.120 -5.880 0.000 0.276 220 V C -1.536 174.470 176.094 -0.146 0.000 1.040 220 V CA -1.070 61.214 62.300 -0.027 0.000 1.008 220 V CB 0.058 31.874 31.823 -0.011 0.000 0.990 220 V HN 0.633 nan 8.190 nan 0.000 0.477 221 P HA 0.202 nan 4.420 nan 0.000 0.271 221 P C -0.267 176.879 177.300 -0.257 0.000 1.218 221 P CA -0.170 62.589 63.100 -0.569 0.000 0.780 221 P CB 0.760 31.878 31.700 -0.970 0.000 0.901 222 S N 1.194 116.807 115.700 -0.145 0.000 2.617 222 S HA 0.259 1.201 4.470 -5.880 0.000 0.269 222 S C 0.146 174.718 174.600 -0.048 0.000 1.292 222 S CA -0.541 57.623 58.200 -0.060 0.000 1.010 222 S CB 0.337 63.538 63.200 0.001 0.000 0.944 222 S HN 0.435 nan 8.310 nan 0.000 0.536 223 L N 4.308 125.518 121.223 -0.020 0.000 2.315 223 L HA 0.388 1.200 4.340 -5.880 0.000 0.283 223 L C -2.386 174.546 176.870 0.103 0.000 1.089 223 L CA -1.552 53.297 54.840 0.015 0.000 0.833 223 L CB -0.203 41.834 42.059 -0.037 0.000 1.170 223 L HN 0.331 nan 8.230 nan 0.000 0.442 224 P HA 0.214 nan 4.420 nan 0.000 0.271 224 P C 0.715 178.175 177.300 0.268 0.000 1.218 224 P CA -0.181 63.023 63.100 0.174 0.000 0.780 224 P CB 0.787 32.587 31.700 0.167 0.000 0.901 225 G N 1.598 110.510 108.800 0.187 0.000 2.471 225 G HA2 -0.166 0.266 3.960 -5.880 0.000 0.219 225 G HA3 -0.166 0.266 3.960 -5.880 0.000 0.219 225 G C 0.364 175.319 174.900 0.091 0.000 1.125 225 G CA 0.388 45.598 45.100 0.182 0.000 0.775 225 G HN 0.632 nan 8.290 nan 0.000 0.548 226 D N 0.255 120.690 120.400 0.058 0.000 2.722 226 D HA -0.014 1.098 4.640 -5.880 0.000 0.239 226 D C 1.746 178.020 176.300 -0.044 0.000 1.249 226 D CA -0.961 53.001 54.000 -0.063 0.000 0.830 226 D CB -1.121 39.677 40.800 -0.004 0.000 1.025 226 D HN 0.681 nan 8.370 nan 0.000 0.486 227 W N 1.643 123.001 121.300 0.095 0.000 2.468 227 W HA -0.125 1.006 4.660 -5.881 0.000 0.262 227 W C 0.099 176.683 176.519 0.108 0.000 1.241 227 W CA 0.864 58.281 57.345 0.119 0.000 1.232 227 W CB -0.567 28.949 29.460 0.092 0.000 1.124 227 W HN 0.040 nan 8.180 nan 0.000 0.597 228 D N 1.418 121.380 120.400 -0.730 0.000 2.339 228 D HA -0.051 1.061 4.640 -5.880 0.000 0.217 228 D C 1.003 177.096 176.300 -0.344 0.000 1.050 228 D CA -0.210 53.347 54.000 -0.738 0.000 0.856 228 D CB -0.488 39.503 40.800 -1.348 0.000 0.922 228 D HN 0.270 nan 8.370 nan 0.000 0.518 229 R N 0.193 120.544 120.500 -0.249 0.000 2.623 229 R HA 0.237 1.049 4.340 -5.880 0.000 0.271 229 R C 0.001 176.093 176.300 -0.347 0.000 1.043 229 R CA -0.197 55.775 56.100 -0.213 0.000 1.083 229 R CB 0.092 30.335 30.300 -0.095 0.000 0.974 229 R HN -0.201 nan 8.270 nan 0.000 0.436 230 T N 2.628 116.995 114.554 -0.312 0.000 2.913 230 T HA 0.327 1.149 4.350 -5.880 0.000 0.287 230 T C -2.146 172.291 174.700 -0.438 0.000 1.008 230 T CA -1.778 60.083 62.100 -0.398 0.000 1.067 230 T CB 0.820 69.522 68.868 -0.277 0.000 0.996 230 T HN 0.525 nan 8.240 nan 0.000 0.513 231 P HA 0.303 nan 4.420 nan 0.000 0.268 231 P C -0.752 176.472 177.300 -0.127 0.000 1.204 231 P CA -0.302 62.612 63.100 -0.310 0.000 0.768 231 P CB 0.264 31.795 31.700 -0.283 0.000 0.842 232 A N 0.000 122.807 122.820 -0.021 0.000 2.254 232 A HA 0.000 0.792 4.320 -5.880 0.000 0.244 232 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 232 A CB 0.000 19.013 19.000 0.021 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486