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 1wzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLARFLAKG RVHQGVYREG LLLDEAGEAH RPEDVTWLLP FTPGKILGVA DATA SEQUENCE LNYAXXXXXX GLSRPEEPAL FWKPNTSLLP HKGVVLYPKG ARFVHYEVEL DATA SEQUENCE AVVVGRPMKR VRAKDALDYV LGYTIANDLV ARDYVXXXXR PPIRAKGRDT DATA SEQUENCE FLPLGPFLVV EEVEDPQDLW LRAYVNGELR QEGHTSRMLY SVAELLEFIS DATA SEQUENCE EFMTLEPYDV LLTGTPKGIS QVRPGDVMRL EIEGLGALEN PIEEEP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 2.902 123.290 120.400 -0.020 0.000 2.257 2 K HA 0.607 4.940 4.320 0.022 0.000 0.270 2 K C -0.937 175.699 176.600 0.059 0.000 1.098 2 K CA -0.346 55.901 56.287 -0.068 0.000 0.943 2 K CB 0.702 32.930 32.500 -0.454 0.000 1.316 2 K HN 0.532 nan 8.250 nan 0.000 0.447 3 L N 2.175 123.510 121.223 0.186 0.000 2.417 3 L HA 0.464 4.817 4.340 0.022 0.000 0.268 3 L C 0.294 177.416 176.870 0.419 0.000 1.158 3 L CA -0.273 54.721 54.840 0.256 0.000 0.819 3 L CB 0.961 43.151 42.059 0.217 0.000 1.112 3 L HN 0.628 nan 8.230 nan 0.000 0.458 4 A N 3.519 126.596 122.820 0.429 0.000 2.606 4 A HA 0.816 5.149 4.320 0.022 0.000 0.293 4 A C -1.075 176.739 177.584 0.383 0.000 1.082 4 A CA -0.781 51.571 52.037 0.525 0.000 0.685 4 A CB 1.766 21.233 19.000 0.779 0.000 1.284 4 A HN 0.733 nan 8.150 nan 0.000 0.408 5 R N -0.086 120.613 120.500 0.331 0.000 2.621 5 R HA 0.754 5.107 4.340 0.022 0.000 0.292 5 R C -1.526 174.882 176.300 0.181 0.000 0.969 5 R CA -0.355 55.821 56.100 0.126 0.000 0.887 5 R CB 1.827 32.162 30.300 0.059 0.000 1.180 5 R HN 0.770 nan 8.270 nan 0.000 0.450 6 F N -0.053 119.868 119.950 -0.048 0.000 2.668 6 F HA 0.558 5.098 4.527 0.021 0.000 0.309 6 F C -1.781 173.956 175.800 -0.104 0.000 1.117 6 F CA -1.504 56.414 58.000 -0.137 0.000 0.951 6 F CB 1.002 39.781 39.000 -0.369 0.000 1.323 6 F HN 0.236 nan 8.300 nan 0.000 0.451 7 L N 2.725 123.986 121.223 0.064 0.000 2.282 7 L HA 0.914 5.267 4.340 0.022 0.000 0.288 7 L C -0.824 176.109 176.870 0.105 0.000 1.033 7 L CA -0.639 54.199 54.840 -0.003 0.000 0.807 7 L CB 1.068 43.125 42.059 -0.004 0.000 1.209 7 L HN 1.043 nan 8.230 nan 0.000 0.423 8 A N 4.110 126.988 122.820 0.096 0.000 2.408 8 A HA 0.562 4.895 4.320 0.022 0.000 0.295 8 A C 0.003 177.663 177.584 0.127 0.000 1.040 8 A CA -0.569 51.574 52.037 0.176 0.000 0.707 8 A CB 0.747 19.943 19.000 0.326 0.000 1.235 8 A HN 0.750 nan 8.150 nan 0.000 0.418 9 K N 1.311 121.773 120.400 0.103 0.000 2.975 9 K HA -0.260 4.073 4.320 0.022 0.000 0.257 9 K C 1.061 177.683 176.600 0.035 0.000 1.005 9 K CA 1.316 57.648 56.287 0.074 0.000 0.738 9 K CB -1.627 30.934 32.500 0.102 0.000 1.236 9 K HN 2.394 nan 8.250 nan 0.000 0.483 10 G N -0.293 108.512 108.800 0.009 0.000 2.175 10 G HA2 -0.329 3.644 3.960 0.022 0.000 0.244 10 G HA3 -0.329 3.644 3.960 0.022 0.000 0.244 10 G C -0.099 174.758 174.900 -0.073 0.000 0.982 10 G CA 0.396 45.483 45.100 -0.023 0.000 0.641 10 G HN 0.355 nan 8.290 nan 0.000 0.527 11 R N -0.156 120.274 120.500 -0.116 0.000 2.514 11 R HA 0.599 4.952 4.340 0.022 0.000 0.301 11 R C -0.387 175.656 176.300 -0.428 0.000 0.962 11 R CA -0.799 55.132 56.100 -0.281 0.000 0.882 11 R CB 2.497 32.568 30.300 -0.381 0.000 1.143 11 R HN 0.052 nan 8.270 nan 0.000 0.452 12 V N 4.467 124.130 119.914 -0.418 0.000 2.406 12 V HA 0.141 4.274 4.120 0.022 0.000 0.272 12 V C 0.055 175.790 176.094 -0.599 0.000 1.043 12 V CA -0.266 61.791 62.300 -0.404 0.000 0.915 12 V CB 0.652 32.332 31.823 -0.238 0.000 0.988 12 V HN 0.608 nan 8.190 nan 0.000 0.466 13 H N 4.358 123.069 119.070 -0.599 0.000 2.457 13 H HA 0.453 5.022 4.556 0.022 0.000 0.335 13 H C -0.515 174.456 175.328 -0.596 0.000 1.115 13 H CA -0.666 54.953 56.048 -0.714 0.000 1.219 13 H CB 2.043 31.050 29.762 -1.259 0.000 1.471 13 H HN 0.541 nan 8.280 nan 0.000 0.491 14 Q N 2.473 122.179 119.800 -0.157 0.000 2.466 14 Q HA 0.390 4.743 4.340 0.022 0.000 0.242 14 Q C 0.374 176.395 176.000 0.035 0.000 1.046 14 Q CA -0.539 55.236 55.803 -0.046 0.000 0.841 14 Q CB 2.023 30.756 28.738 -0.007 0.000 1.193 14 Q HN 0.859 nan 8.270 nan 0.000 0.508 15 G N 0.466 109.340 108.800 0.123 0.000 3.262 15 G HA2 0.740 4.713 3.960 0.022 0.000 0.229 15 G HA3 0.740 4.713 3.960 0.022 0.000 0.229 15 G C -0.925 174.124 174.900 0.249 0.000 1.280 15 G CA -0.401 44.831 45.100 0.219 0.000 0.951 15 G HN 0.286 nan 8.290 nan 0.000 0.589 16 V N -0.777 119.279 119.914 0.236 0.000 3.040 16 V HA 0.491 4.624 4.120 0.022 0.000 0.312 16 V C -1.656 174.564 176.094 0.210 0.000 1.115 16 V CA -0.792 61.624 62.300 0.193 0.000 0.998 16 V CB 2.127 34.014 31.823 0.107 0.000 1.042 16 V HN 0.658 nan 8.190 nan 0.000 0.433 17 Y N 3.205 123.492 120.300 -0.022 0.000 2.356 17 Y HA 0.706 5.269 4.550 0.022 0.000 0.334 17 Y C 0.046 175.881 175.900 -0.107 0.000 0.958 17 Y CA -0.581 57.475 58.100 -0.074 0.000 1.196 17 Y CB 0.891 39.184 38.460 -0.279 0.000 1.137 17 Y HN 0.566 nan 8.280 nan 0.000 0.485 18 R N 4.356 124.618 120.500 -0.397 0.000 2.575 18 R HA 0.295 4.648 4.340 0.022 0.000 0.293 18 R C -0.863 175.187 176.300 -0.417 0.000 0.983 18 R CA -1.028 54.873 56.100 -0.332 0.000 0.887 18 R CB 1.721 31.928 30.300 -0.155 0.000 1.184 18 R HN 0.781 nan 8.270 nan 0.000 0.445 19 E N 1.322 121.318 120.200 -0.341 0.000 2.183 19 E HA -0.276 4.087 4.350 0.022 0.000 0.196 19 E C 0.613 177.033 176.600 -0.301 0.000 1.364 19 E CA 0.668 56.922 56.400 -0.245 0.000 0.700 19 E CB -1.111 28.503 29.700 -0.142 0.000 1.106 19 E HN 1.144 nan 8.360 nan 0.000 0.347 20 G N -0.176 108.325 108.800 -0.498 0.000 2.186 20 G HA2 -0.340 3.633 3.960 0.022 0.000 0.266 20 G HA3 -0.340 3.633 3.960 0.022 0.000 0.266 20 G C 0.251 175.029 174.900 -0.203 0.000 0.982 20 G CA 0.958 45.897 45.100 -0.268 0.000 0.670 20 G HN 0.355 nan 8.290 nan 0.000 0.533 21 L N -0.370 120.623 121.223 -0.383 0.000 2.342 21 L HA 0.649 5.002 4.340 0.022 0.000 0.271 21 L C 0.393 177.196 176.870 -0.111 0.000 1.008 21 L CA -1.106 53.641 54.840 -0.154 0.000 0.818 21 L CB 1.942 43.929 42.059 -0.120 0.000 1.296 21 L HN -0.027 nan 8.230 nan 0.000 0.427 22 L N 4.173 125.377 121.223 -0.032 0.000 2.257 22 L HA 0.450 4.803 4.340 0.022 0.000 0.290 22 L C -0.684 176.194 176.870 0.014 0.000 1.044 22 L CA -0.348 54.453 54.840 -0.065 0.000 0.810 22 L CB 1.089 42.797 42.059 -0.586 0.000 1.193 22 L HN 0.400 nan 8.230 nan 0.000 0.425 23 L N 3.399 124.689 121.223 0.111 0.000 2.282 23 L HA 0.315 4.667 4.340 0.022 0.000 0.288 23 L C 0.042 177.054 176.870 0.236 0.000 1.033 23 L CA -0.961 53.969 54.840 0.150 0.000 0.807 23 L CB 1.310 43.414 42.059 0.076 0.000 1.209 23 L HN 0.587 nan 8.230 nan 0.000 0.423 24 D N 1.209 121.753 120.400 0.240 0.000 2.398 24 D HA 0.018 4.671 4.640 0.022 0.000 0.264 24 D C 0.777 177.123 176.300 0.076 0.000 1.263 24 D CA -0.379 53.677 54.000 0.094 0.000 1.037 24 D CB 0.636 41.288 40.800 -0.247 0.000 1.101 24 D HN 0.421 nan 8.370 nan 0.000 0.551 25 E N -0.757 119.483 120.200 0.066 0.000 2.118 25 E HA -0.080 4.283 4.350 0.022 0.000 0.195 25 E C 1.820 178.453 176.600 0.055 0.000 0.992 25 E CA 1.847 58.288 56.400 0.069 0.000 0.804 25 E CB -0.466 29.280 29.700 0.076 0.000 0.741 25 E HN 0.525 nan 8.360 nan 0.000 0.458 26 A N -0.415 122.436 122.820 0.053 0.000 2.238 26 A HA 0.352 4.685 4.320 0.022 0.000 0.208 26 A C 1.760 179.362 177.584 0.030 0.000 1.177 26 A CA 0.829 52.890 52.037 0.040 0.000 0.804 26 A CB -0.478 18.546 19.000 0.040 0.000 0.823 26 A HN 0.320 nan 8.150 nan 0.000 0.482 27 G N -0.851 107.972 108.800 0.038 0.000 2.157 27 G HA2 -0.199 3.774 3.960 0.022 0.000 0.248 27 G HA3 -0.199 3.774 3.960 0.022 0.000 0.248 27 G C -0.152 174.758 174.900 0.018 0.000 0.979 27 G CA 0.207 45.325 45.100 0.030 0.000 0.650 27 G HN 0.461 nan 8.290 nan 0.000 0.529 28 E N 0.601 120.810 120.200 0.015 0.000 2.373 28 E HA 0.561 4.924 4.350 0.022 0.000 0.267 28 E C 0.804 177.380 176.600 -0.039 0.000 1.032 28 E CA 0.510 56.887 56.400 -0.038 0.000 0.889 28 E CB 1.184 30.840 29.700 -0.074 0.000 0.984 28 E HN 0.790 nan 8.360 nan 0.000 0.425 29 A N 4.387 127.140 122.820 -0.113 0.000 2.340 29 A HA 0.357 4.690 4.320 0.022 0.000 0.268 29 A C -0.288 177.133 177.584 -0.272 0.000 1.100 29 A CA -0.230 51.743 52.037 -0.106 0.000 0.803 29 A CB 0.472 19.418 19.000 -0.090 0.000 1.043 29 A HN 0.605 nan 8.150 nan 0.000 0.488 30 H N 1.068 120.060 119.070 -0.130 0.000 2.771 30 H HA 0.297 4.866 4.556 0.022 0.000 0.361 30 H C -0.683 174.536 175.328 -0.182 0.000 1.108 30 H CA -0.631 55.312 56.048 -0.176 0.000 1.201 30 H CB 1.621 31.187 29.762 -0.327 0.000 1.681 30 H HN 0.713 nan 8.280 nan 0.000 0.534 31 R N 2.766 123.254 120.500 -0.019 0.000 2.308 31 R HA 0.146 4.499 4.340 0.022 0.000 0.305 31 R C -1.786 174.495 176.300 -0.031 0.000 1.053 31 R CA -1.633 54.463 56.100 -0.008 0.000 0.957 31 R CB 1.018 31.323 30.300 0.009 0.000 1.022 31 R HN 0.366 nan 8.270 nan 0.000 0.461 32 P HA -0.274 nan 4.420 nan 0.000 0.217 32 P C 0.730 178.075 177.300 0.075 0.000 1.151 32 P CA 1.461 64.592 63.100 0.051 0.000 0.849 32 P CB 0.160 32.106 31.700 0.411 0.000 0.787 33 E N -0.922 119.339 120.200 0.101 0.000 2.333 33 E HA -0.186 4.177 4.350 0.022 0.000 0.198 33 E C 0.790 177.419 176.600 0.048 0.000 1.007 33 E CA 1.119 57.571 56.400 0.086 0.000 0.845 33 E CB -0.745 28.999 29.700 0.073 0.000 0.766 33 E HN 0.240 nan 8.360 nan 0.000 0.507 34 D N 1.001 121.414 120.400 0.022 0.000 2.354 34 D HA 0.035 4.688 4.640 0.022 0.000 0.209 34 D C 0.797 177.112 176.300 0.025 0.000 1.015 34 D CA 0.536 54.554 54.000 0.029 0.000 0.867 34 D CB 0.757 41.581 40.800 0.040 0.000 0.933 34 D HN 0.234 nan 8.370 nan 0.000 0.520 35 V N -2.517 117.372 119.914 -0.042 0.000 3.166 35 V HA 0.690 4.823 4.120 0.022 0.000 0.317 35 V C -0.080 175.982 176.094 -0.052 0.000 1.136 35 V CA -0.651 61.617 62.300 -0.054 0.000 1.035 35 V CB 1.929 33.639 31.823 -0.188 0.000 1.110 35 V HN -0.216 nan 8.190 nan 0.000 0.450 36 T N 1.828 116.382 114.554 -0.000 0.000 2.788 36 T HA 0.428 4.791 4.350 0.022 0.000 0.296 36 T C -0.764 173.988 174.700 0.088 0.000 1.009 36 T CA 0.121 62.257 62.100 0.061 0.000 0.949 36 T CB 0.325 69.234 68.868 0.069 0.000 0.946 36 T HN 0.671 nan 8.240 nan 0.000 0.453 37 W N 3.505 124.860 121.300 0.092 0.000 2.193 37 W HA 0.469 5.142 4.660 0.022 0.000 0.338 37 W C 0.204 176.767 176.519 0.074 0.000 1.310 37 W CA -0.441 56.974 57.345 0.116 0.000 1.243 37 W CB 0.250 29.773 29.460 0.104 0.000 1.165 37 W HN 0.424 nan 8.180 nan 0.000 0.566 38 L N 1.932 123.347 121.223 0.321 0.000 2.230 38 L HA 0.505 4.858 4.340 0.022 0.000 0.255 38 L C -0.159 176.793 176.870 0.137 0.000 1.039 38 L CA -1.611 53.326 54.840 0.160 0.000 0.846 38 L CB 0.685 42.791 42.059 0.078 0.000 1.419 38 L HN 0.115 nan 8.230 nan 0.000 0.435 39 L N 2.361 123.599 121.223 0.024 0.000 2.456 39 L HA 0.101 4.454 4.340 0.022 0.000 0.272 39 L C -1.296 175.559 176.870 -0.024 0.000 1.189 39 L CA -1.129 53.669 54.840 -0.070 0.000 0.846 39 L CB 0.461 42.402 42.059 -0.197 0.000 1.111 39 L HN 0.414 nan 8.230 nan 0.000 0.475 40 P HA -0.109 nan 4.420 nan 0.000 0.230 40 P C -0.397 177.076 177.300 0.288 0.000 1.158 40 P CA 1.127 64.350 63.100 0.205 0.000 0.769 40 P CB -0.015 31.878 31.700 0.321 0.000 0.807 41 F N -4.863 115.115 119.950 0.046 0.000 2.858 41 F HA 0.511 5.051 4.527 0.022 0.000 0.319 41 F C -1.328 174.432 175.800 -0.067 0.000 1.166 41 F CA -1.200 56.775 58.000 -0.041 0.000 0.899 41 F CB 0.129 39.131 39.000 0.003 0.000 1.332 41 F HN -0.539 nan 8.300 nan 0.000 0.461 42 T N 2.827 117.373 114.554 -0.012 0.000 2.762 42 T HA 0.482 4.845 4.350 0.022 0.000 0.303 42 T C -2.679 172.098 174.700 0.128 0.000 0.977 42 T CA -1.069 60.992 62.100 -0.064 0.000 0.961 42 T CB 0.722 69.547 68.868 -0.071 0.000 0.944 42 T HN 0.283 nan 8.240 nan 0.000 0.481 43 P HA 0.272 nan 4.420 nan 0.000 0.271 43 P C 0.726 178.157 177.300 0.218 0.000 1.218 43 P CA -0.156 63.116 63.100 0.287 0.000 0.780 43 P CB 0.705 32.475 31.700 0.116 0.000 0.901 44 G N 2.291 111.246 108.800 0.259 0.000 3.372 44 G HA2 0.197 4.170 3.960 0.022 0.000 0.178 44 G HA3 0.197 4.170 3.960 0.022 0.000 0.178 44 G C -0.447 174.557 174.900 0.174 0.000 1.817 44 G CA -0.380 44.831 45.100 0.185 0.000 0.996 44 G HN 0.568 nan 8.290 nan 0.000 0.559 45 K N -0.335 120.162 120.400 0.160 0.000 2.144 45 K HA 0.592 4.925 4.320 0.022 0.000 0.270 45 K C -1.087 175.624 176.600 0.184 0.000 1.005 45 K CA -0.390 56.015 56.287 0.197 0.000 0.932 45 K CB 1.911 34.505 32.500 0.157 0.000 1.021 45 K HN 0.248 nan 8.250 nan 0.000 0.462 46 I N 2.952 123.656 120.570 0.223 0.000 2.418 46 I HA 0.235 4.418 4.170 0.022 0.000 0.287 46 I C -1.106 175.085 176.117 0.124 0.000 1.008 46 I CA -1.112 60.269 61.300 0.135 0.000 1.104 46 I CB 1.329 39.371 38.000 0.071 0.000 1.264 46 I HN 0.415 nan 8.210 nan 0.000 0.438 47 L N 5.514 126.755 121.223 0.031 0.000 2.346 47 L HA 0.843 5.196 4.340 0.022 0.000 0.274 47 L C 0.456 177.168 176.870 -0.264 0.000 1.007 47 L CA -0.109 54.689 54.840 -0.070 0.000 0.818 47 L CB 1.880 43.925 42.059 -0.024 0.000 1.284 47 L HN 0.624 nan 8.230 nan 0.000 0.424 48 G N 0.379 108.758 108.800 -0.702 0.000 2.600 48 G HA2 0.676 4.649 3.960 0.022 0.000 0.303 48 G HA3 0.676 4.649 3.960 0.022 0.000 0.303 48 G C -1.819 172.639 174.900 -0.737 0.000 1.253 48 G CA -0.661 43.892 45.100 -0.913 0.000 0.974 48 G HN 0.442 nan 8.290 nan 0.000 0.483 49 V N 0.056 119.855 119.914 -0.193 0.000 2.577 49 V HA 0.771 4.904 4.120 0.022 0.000 0.303 49 V C 0.207 176.518 176.094 0.361 0.000 1.042 49 V CA -0.291 62.065 62.300 0.093 0.000 0.872 49 V CB 1.056 32.901 31.823 0.037 0.000 0.998 49 V HN 1.313 nan 8.190 nan 0.000 0.423 50 A N 5.362 128.432 122.820 0.417 0.000 2.264 50 A HA 0.785 5.118 4.320 0.022 0.000 0.304 50 A C 0.507 178.199 177.584 0.181 0.000 1.100 50 A CA -0.442 51.774 52.037 0.299 0.000 0.839 50 A CB 0.363 19.477 19.000 0.190 0.000 1.121 50 A HN 1.715 nan 8.150 nan 0.000 0.496 51 L N -0.484 120.825 121.223 0.143 0.000 3.739 51 L HA -0.221 4.132 4.340 0.022 0.000 0.442 51 L C 0.633 177.586 176.870 0.138 0.000 1.241 51 L CA 0.566 55.478 54.840 0.120 0.000 0.819 51 L CB -1.781 40.328 42.059 0.084 0.000 1.679 51 L HN 0.822 nan 8.230 nan 0.000 0.889 52 N N -0.660 118.148 118.700 0.180 0.000 2.230 52 N HA 0.169 4.922 4.740 0.022 0.000 0.202 52 N C -0.623 174.846 175.510 -0.069 0.000 1.119 52 N CA 0.305 53.411 53.050 0.093 0.000 0.851 52 N CB 0.382 38.919 38.487 0.085 0.000 0.990 52 N HN 0.457 nan 8.380 nan 0.000 0.497 53 Y N -0.551 119.788 120.300 0.066 0.000 2.457 53 Y HA 0.692 5.254 4.550 0.021 0.000 0.343 53 Y C -0.054 175.865 175.900 0.033 0.000 0.994 53 Y CA -1.104 57.026 58.100 0.049 0.000 1.031 53 Y CB 1.858 40.349 38.460 0.052 0.000 1.246 53 Y HN -0.090 nan 8.280 nan 0.000 0.449 62 L N 1.287 122.505 121.223 -0.009 0.000 2.326 62 L HA 0.507 4.860 4.340 0.022 0.000 0.278 62 L C 0.738 177.598 176.870 -0.017 0.000 1.092 62 L CA -0.530 54.305 54.840 -0.010 0.000 0.810 62 L CB 1.490 43.546 42.059 -0.005 0.000 1.153 62 L HN 0.303 nan 8.230 nan 0.000 0.439 63 S N 1.764 117.453 115.700 -0.017 0.000 2.617 63 S HA 0.391 4.874 4.470 0.022 0.000 0.269 63 S C -0.019 174.563 174.600 -0.029 0.000 1.292 63 S CA -0.859 57.324 58.200 -0.028 0.000 1.010 63 S CB 1.128 64.316 63.200 -0.021 0.000 0.944 63 S HN 0.606 nan 8.310 nan 0.000 0.536 64 R N 0.358 120.822 120.500 -0.059 0.000 2.637 64 R HA 0.424 4.777 4.340 0.022 0.000 0.269 64 R C -2.908 173.401 176.300 0.014 0.000 1.089 64 R CA -1.428 54.640 56.100 -0.054 0.000 1.177 64 R CB -1.027 29.156 30.300 -0.195 0.000 1.091 64 R HN 0.222 nan 8.270 nan 0.000 0.540 65 P HA -0.017 nan 4.420 nan 0.000 0.266 65 P C -0.303 177.075 177.300 0.130 0.000 1.193 65 P CA 0.051 63.212 63.100 0.102 0.000 0.770 65 P CB 0.548 32.313 31.700 0.108 0.000 0.836 66 E N 0.877 121.118 120.200 0.068 0.000 2.171 66 E HA -0.178 4.185 4.350 0.022 0.000 0.197 66 E C 0.477 177.114 176.600 0.061 0.000 0.997 66 E CA 1.406 57.844 56.400 0.064 0.000 0.810 66 E CB -0.122 29.600 29.700 0.037 0.000 0.738 66 E HN 0.654 nan 8.360 nan 0.000 0.467 67 E N -1.685 118.489 120.200 -0.042 0.000 2.390 67 E HA 0.379 4.742 4.350 0.022 0.000 0.280 67 E C -2.918 173.347 176.600 -0.559 0.000 0.992 67 E CA -2.518 53.653 56.400 -0.381 0.000 0.790 67 E CB 1.292 30.805 29.700 -0.311 0.000 1.248 67 E HN -0.289 nan 8.360 nan 0.000 0.447 68 P HA 0.047 nan 4.420 nan 0.000 0.262 68 P C -0.806 176.337 177.300 -0.262 0.000 1.182 68 P CA 0.173 62.826 63.100 -0.745 0.000 0.761 68 P CB 0.561 31.735 31.700 -0.878 0.000 0.795 69 A N 5.230 128.008 122.820 -0.070 0.000 2.922 69 A HA 0.258 4.591 4.320 0.022 0.000 0.298 69 A C 0.212 177.901 177.584 0.175 0.000 1.588 69 A CA -0.405 51.675 52.037 0.072 0.000 1.288 69 A CB -1.059 18.000 19.000 0.099 0.000 1.130 69 A HN 0.498 nan 8.150 nan 0.000 0.557 70 L N 2.187 123.514 121.223 0.173 0.000 2.439 70 L HA 0.578 4.931 4.340 0.022 0.000 0.269 70 L C 0.043 177.082 176.870 0.281 0.000 1.179 70 L CA -0.076 54.870 54.840 0.175 0.000 0.828 70 L CB 0.384 42.571 42.059 0.214 0.000 1.106 70 L HN 0.752 nan 8.230 nan 0.000 0.467 71 F N -0.195 119.854 119.950 0.165 0.000 2.662 71 F HA 0.616 5.158 4.527 0.025 0.000 0.312 71 F C -1.273 174.687 175.800 0.267 0.000 1.113 71 F CA -1.359 56.758 58.000 0.194 0.000 0.951 71 F CB 1.066 40.156 39.000 0.149 0.000 1.344 71 F HN 0.387 nan 8.300 nan 0.000 0.462 72 W N 2.800 124.257 121.300 0.262 0.000 2.570 72 W HA 0.712 5.385 4.660 0.021 0.000 0.337 72 W C -1.621 175.042 176.519 0.240 0.000 1.067 72 W CA -1.064 56.366 57.345 0.142 0.000 1.229 72 W CB 1.694 31.225 29.460 0.118 0.000 1.355 72 W HN 0.398 nan 8.180 nan 0.000 0.555 73 K N 6.990 127.145 120.400 -0.408 0.000 2.450 73 K HA 0.342 4.675 4.320 0.022 0.000 0.257 73 K C -2.560 173.432 176.600 -1.014 0.000 0.953 73 K CA -1.953 54.018 56.287 -0.527 0.000 0.844 73 K CB 1.748 34.172 32.500 -0.127 0.000 1.103 73 K HN 0.321 nan 8.250 nan 0.000 0.429 74 P HA 0.121 nan 4.420 nan 0.000 0.272 74 P C 0.147 177.298 177.300 -0.250 0.000 1.223 74 P CA -0.098 62.510 63.100 -0.820 0.000 0.784 74 P CB 0.885 32.138 31.700 -0.744 0.000 0.923 75 N N 0.104 118.789 118.700 -0.024 0.000 2.364 75 N HA -0.106 4.647 4.740 0.022 0.000 0.183 75 N C 1.268 176.764 175.510 -0.023 0.000 1.022 75 N CA 1.267 54.319 53.050 0.002 0.000 0.883 75 N CB -0.264 38.260 38.487 0.061 0.000 0.965 75 N HN 0.585 nan 8.380 nan 0.000 0.438 76 T N -2.690 111.846 114.554 -0.031 0.000 3.113 76 T HA 0.070 4.433 4.350 0.022 0.000 0.263 76 T C 1.741 176.417 174.700 -0.041 0.000 1.143 76 T CA 0.484 62.567 62.100 -0.028 0.000 1.090 76 T CB 0.126 68.983 68.868 -0.019 0.000 0.922 76 T HN -0.055 nan 8.240 nan 0.000 0.521 77 S N 0.595 116.257 115.700 -0.062 0.000 2.501 77 S HA 0.322 4.805 4.470 0.022 0.000 0.220 77 S C 0.748 175.355 174.600 0.011 0.000 0.997 77 S CA -0.283 57.906 58.200 -0.019 0.000 0.919 77 S CB -0.347 62.838 63.200 -0.026 0.000 0.778 77 S HN 0.476 nan 8.310 nan 0.000 0.523 78 L N 2.201 123.413 121.223 -0.017 0.000 2.525 78 L HA 0.148 4.501 4.340 0.022 0.000 0.278 78 L C -0.382 176.482 176.870 -0.009 0.000 1.218 78 L CA 0.069 54.895 54.840 -0.022 0.000 0.878 78 L CB 0.219 42.248 42.059 -0.051 0.000 1.127 78 L HN 0.187 nan 8.230 nan 0.000 0.492 79 L N 6.387 127.605 121.223 -0.009 0.000 2.482 79 L HA 0.656 5.009 4.340 0.022 0.000 0.263 79 L C -2.549 174.315 176.870 -0.009 0.000 0.957 79 L CA -1.322 53.519 54.840 0.002 0.000 0.836 79 L CB 2.524 44.596 42.059 0.022 0.000 1.324 79 L HN 0.233 nan 8.230 nan 0.000 0.406 80 P HA 0.181 nan 4.420 nan 0.000 0.278 80 P C -1.029 176.287 177.300 0.026 0.000 1.266 80 P CA -0.291 62.825 63.100 0.026 0.000 0.807 80 P CB 0.512 32.257 31.700 0.076 0.000 1.094 81 H N 1.980 120.978 119.070 -0.119 0.000 3.064 81 H HA -0.017 4.552 4.556 0.021 0.000 0.329 81 H C 0.933 176.169 175.328 -0.154 0.000 1.020 81 H CA 1.389 57.285 56.048 -0.253 0.000 1.402 81 H CB 0.124 29.544 29.762 -0.569 0.000 1.379 81 H HN 0.363 nan 8.280 nan 0.000 0.594 82 K N 0.776 120.860 120.400 -0.526 0.000 3.610 82 K HA -0.128 4.205 4.320 0.022 0.000 0.283 82 K C 0.745 177.263 176.600 -0.136 0.000 1.210 82 K CA 1.142 57.200 56.287 -0.381 0.000 1.026 82 K CB -1.936 30.357 32.500 -0.345 0.000 1.295 82 K HN 0.833 nan 8.250 nan 0.000 0.468 83 G N 1.050 109.805 108.800 -0.074 0.000 2.594 83 G HA2 0.375 4.348 3.960 0.022 0.000 0.243 83 G HA3 0.375 4.348 3.960 0.022 0.000 0.243 83 G C 0.034 174.924 174.900 -0.016 0.000 1.229 83 G CA -0.250 44.838 45.100 -0.020 0.000 0.843 83 G HN 0.002 nan 8.290 nan 0.000 0.578 84 V N 1.491 121.410 119.914 0.008 0.000 2.406 84 V HA 0.161 4.294 4.120 0.022 0.000 0.272 84 V C 0.483 176.608 176.094 0.052 0.000 1.043 84 V CA -0.585 61.728 62.300 0.022 0.000 0.915 84 V CB 1.174 33.012 31.823 0.026 0.000 0.988 84 V HN 0.455 nan 8.190 nan 0.000 0.466 85 V N 6.951 126.903 119.914 0.064 0.000 2.583 85 V HA 0.268 4.401 4.120 0.022 0.000 0.287 85 V C 0.200 176.390 176.094 0.161 0.000 1.051 85 V CA -0.288 62.081 62.300 0.115 0.000 1.010 85 V CB 1.349 33.219 31.823 0.079 0.000 0.988 85 V HN 0.605 nan 8.190 nan 0.000 0.478 86 L N 5.383 126.735 121.223 0.215 0.000 2.257 86 L HA 0.387 4.740 4.340 0.022 0.000 0.290 86 L C -0.572 176.483 176.870 0.307 0.000 1.044 86 L CA -0.553 54.413 54.840 0.209 0.000 0.810 86 L CB 0.682 42.818 42.059 0.128 0.000 1.193 86 L HN 0.594 nan 8.230 nan 0.000 0.425 87 Y N 6.215 126.610 120.300 0.158 0.000 2.393 87 Y HA 0.248 4.809 4.550 0.018 0.000 0.338 87 Y C -2.047 173.935 175.900 0.138 0.000 1.029 87 Y CA -2.159 56.043 58.100 0.170 0.000 1.239 87 Y CB 0.848 39.361 38.460 0.090 0.000 1.170 87 Y HN 0.386 nan 8.280 nan 0.000 0.515 88 P HA -0.033 nan 4.420 nan 0.000 0.263 88 P C -1.035 176.402 177.300 0.229 0.000 1.195 88 P CA 0.006 63.164 63.100 0.097 0.000 0.762 88 P CB 0.394 32.153 31.700 0.098 0.000 0.799 89 K N 3.060 123.576 120.400 0.194 0.000 2.472 89 K HA 0.141 4.474 4.320 0.022 0.000 0.280 89 K C 1.304 178.016 176.600 0.186 0.000 1.028 89 K CA 1.054 57.450 56.287 0.183 0.000 1.045 89 K CB -0.707 31.858 32.500 0.108 0.000 0.902 89 K HN 0.760 nan 8.250 nan 0.000 0.478 90 G N 2.182 111.091 108.800 0.181 0.000 2.212 90 G HA2 -0.349 3.624 3.960 0.022 0.000 0.266 90 G HA3 -0.349 3.624 3.960 0.022 0.000 0.266 90 G C 0.212 175.198 174.900 0.143 0.000 0.978 90 G CA 0.252 45.436 45.100 0.140 0.000 0.632 90 G HN 0.958 nan 8.290 nan 0.000 0.537 91 A N -0.215 122.713 122.820 0.181 0.000 2.498 91 A HA 0.637 4.970 4.320 0.022 0.000 0.239 91 A C 1.283 178.897 177.584 0.050 0.000 1.068 91 A CA 1.154 53.204 52.037 0.021 0.000 0.766 91 A CB 0.177 19.061 19.000 -0.194 0.000 1.003 91 A HN 0.522 nan 8.150 nan 0.000 0.497 92 R N 0.477 120.905 120.500 -0.120 0.000 2.279 92 R HA 0.176 4.529 4.340 0.022 0.000 0.195 92 R C -0.949 174.908 176.300 -0.739 0.000 0.905 92 R CA 0.592 56.435 56.100 -0.428 0.000 1.044 92 R CB 0.362 30.269 30.300 -0.655 0.000 1.056 92 R HN 0.677 nan 8.270 nan 0.000 0.535 93 F N 0.911 120.854 119.950 -0.012 0.000 2.564 93 F HA 0.319 4.851 4.527 0.008 0.000 0.361 93 F C -0.562 175.258 175.800 0.034 0.000 1.161 93 F CA -0.837 57.180 58.000 0.028 0.000 1.198 93 F CB 1.349 40.403 39.000 0.091 0.000 1.424 93 F HN -0.354 nan 8.300 nan 0.000 0.517 94 V N 2.426 122.353 119.914 0.022 0.000 2.427 94 V HA 0.417 4.550 4.120 0.022 0.000 0.286 94 V C -0.135 175.894 176.094 -0.108 0.000 1.034 94 V CA -0.579 61.691 62.300 -0.049 0.000 0.893 94 V CB 1.220 32.866 31.823 -0.294 0.000 0.982 94 V HN 0.563 nan 8.190 nan 0.000 0.452 95 H N 3.355 122.346 119.070 -0.133 0.000 2.690 95 H HA 0.423 4.991 4.556 0.019 0.000 0.368 95 H C -1.042 174.162 175.328 -0.207 0.000 1.150 95 H CA -0.514 55.419 56.048 -0.192 0.000 1.174 95 H CB 2.461 32.090 29.762 -0.222 0.000 1.684 95 H HN 0.718 nan 8.280 nan 0.000 0.538 96 Y N -0.246 120.057 120.300 0.005 0.000 2.334 96 Y HA 0.494 5.059 4.550 0.023 0.000 0.325 96 Y C -0.435 175.461 175.900 -0.006 0.000 1.308 96 Y CA -0.958 57.114 58.100 -0.047 0.000 1.389 96 Y CB 0.838 39.273 38.460 -0.041 0.000 1.328 96 Y HN 0.475 nan 8.280 nan 0.000 0.532 97 E N 1.567 121.950 120.200 0.304 0.000 2.317 97 E HA 0.309 4.672 4.350 0.022 0.000 0.270 97 E C -1.839 174.896 176.600 0.224 0.000 0.899 97 E CA -0.795 55.728 56.400 0.205 0.000 0.814 97 E CB 2.649 32.395 29.700 0.078 0.000 1.296 97 E HN 0.650 nan 8.360 nan 0.000 0.404 98 V N 3.876 123.932 119.914 0.237 0.000 2.427 98 V HA 0.241 4.374 4.120 0.022 0.000 0.268 98 V C -0.728 175.407 176.094 0.068 0.000 1.046 98 V CA 0.450 62.816 62.300 0.110 0.000 0.970 98 V CB 0.628 32.491 31.823 0.068 0.000 1.001 98 V HN 0.606 nan 8.190 nan 0.000 0.476 99 E N 5.367 125.612 120.200 0.074 0.000 2.340 99 E HA 0.353 4.716 4.350 0.022 0.000 0.273 99 E C -1.399 175.254 176.600 0.089 0.000 0.891 99 E CA -1.097 55.358 56.400 0.092 0.000 0.757 99 E CB 2.663 32.440 29.700 0.127 0.000 1.231 99 E HN 0.608 nan 8.360 nan 0.000 0.439 100 L N 1.921 123.206 121.223 0.103 0.000 2.360 100 L HA 0.434 4.787 4.340 0.022 0.000 0.276 100 L C -0.758 176.199 176.870 0.146 0.000 1.121 100 L CA 0.165 55.066 54.840 0.102 0.000 0.845 100 L CB 0.465 42.570 42.059 0.076 0.000 1.143 100 L HN 0.654 nan 8.230 nan 0.000 0.452 101 A N 5.450 128.368 122.820 0.163 0.000 2.292 101 A HA 0.715 5.048 4.320 0.022 0.000 0.319 101 A C -0.872 176.826 177.584 0.189 0.000 1.206 101 A CA -0.603 51.531 52.037 0.161 0.000 0.835 101 A CB 1.064 20.155 19.000 0.153 0.000 1.164 101 A HN 0.564 nan 8.150 nan 0.000 0.505 102 V N 3.109 123.097 119.914 0.123 0.000 2.398 102 V HA 0.406 4.539 4.120 0.022 0.000 0.286 102 V C -0.197 175.846 176.094 -0.085 0.000 1.026 102 V CA -0.512 61.785 62.300 -0.005 0.000 0.868 102 V CB 1.435 33.281 31.823 0.039 0.000 0.982 102 V HN 0.612 nan 8.190 nan 0.000 0.443 103 V N 5.473 125.243 119.914 -0.241 0.000 2.370 103 V HA 0.366 4.499 4.120 0.022 0.000 0.283 103 V C 0.161 176.072 176.094 -0.304 0.000 1.023 103 V CA -0.686 61.455 62.300 -0.266 0.000 0.857 103 V CB 1.645 33.198 31.823 -0.450 0.000 0.985 103 V HN 0.623 nan 8.190 nan 0.000 0.443 104 V N 4.257 124.034 119.914 -0.229 0.000 2.715 104 V HA 0.359 4.492 4.120 0.022 0.000 0.299 104 V C 1.343 177.251 176.094 -0.311 0.000 1.054 104 V CA 1.012 63.192 62.300 -0.200 0.000 1.077 104 V CB 1.158 32.909 31.823 -0.121 0.000 0.972 104 V HN 1.052 nan 8.190 nan 0.000 0.484 105 G N 4.568 113.220 108.800 -0.245 0.000 2.759 105 G HA2 0.214 4.187 3.960 0.022 0.000 0.208 105 G HA3 0.214 4.187 3.960 0.022 0.000 0.208 105 G C 0.536 175.315 174.900 -0.201 0.000 1.076 105 G CA -0.209 44.708 45.100 -0.305 0.000 0.789 105 G HN 0.538 nan 8.290 nan 0.000 0.546 106 R N -0.023 120.431 120.500 -0.077 0.000 2.725 106 R HA 0.374 4.727 4.340 0.022 0.000 0.277 106 R C -3.065 173.299 176.300 0.105 0.000 0.987 106 R CA -1.883 54.218 56.100 0.001 0.000 0.901 106 R CB 2.202 32.481 30.300 -0.035 0.000 1.207 106 R HN -0.111 nan 8.270 nan 0.000 0.463 107 P HA -0.011 nan 4.420 nan 0.000 0.261 107 P C -0.823 176.501 177.300 0.041 0.000 1.183 107 P CA 0.780 63.905 63.100 0.040 0.000 0.761 107 P CB 0.486 32.202 31.700 0.026 0.000 0.785 108 M N 3.675 123.225 119.600 -0.083 0.000 2.181 108 M HA 0.452 4.945 4.480 0.022 0.000 0.323 108 M C -0.105 176.067 176.300 -0.214 0.000 1.004 108 M CA -0.596 54.555 55.300 -0.248 0.000 0.941 108 M CB 1.972 34.386 32.600 -0.310 0.000 1.579 108 M HN 0.024 nan 8.290 nan 0.000 0.427 109 K N 2.549 122.820 120.400 -0.215 0.000 2.581 109 K HA 0.449 4.782 4.320 0.022 0.000 0.249 109 K C -0.815 175.689 176.600 -0.159 0.000 0.966 109 K CA -0.343 55.843 56.287 -0.168 0.000 0.811 109 K CB 1.147 33.582 32.500 -0.108 0.000 1.223 109 K HN 0.589 nan 8.250 nan 0.000 0.438 110 R N 1.170 121.576 120.500 -0.156 0.000 3.336 110 R HA -0.117 4.236 4.340 0.022 0.000 0.260 110 R C -0.675 175.546 176.300 -0.131 0.000 1.032 110 R CA 0.678 56.708 56.100 -0.117 0.000 0.693 110 R CB -2.057 28.200 30.300 -0.072 0.000 1.134 110 R HN 0.258 nan 8.270 nan 0.000 0.433 111 V N 1.227 121.021 119.914 -0.201 0.000 2.546 111 V HA 0.215 4.348 4.120 0.022 0.000 0.284 111 V C 1.215 177.235 176.094 -0.123 0.000 1.050 111 V CA -0.319 61.840 62.300 -0.236 0.000 0.981 111 V CB 1.472 32.995 31.823 -0.499 0.000 0.990 111 V HN 0.241 nan 8.190 nan 0.000 0.474 112 R N 2.912 123.377 120.500 -0.060 0.000 2.539 112 R HA 0.423 4.776 4.340 0.022 0.000 0.275 112 R C 1.437 177.739 176.300 0.004 0.000 1.077 112 R CA 0.136 56.229 56.100 -0.011 0.000 1.097 112 R CB 0.578 30.884 30.300 0.011 0.000 1.018 112 R HN 0.844 nan 8.270 nan 0.000 0.483 113 A N 3.275 126.110 122.820 0.025 0.000 1.917 113 A HA -0.268 4.065 4.320 0.022 0.000 0.219 113 A C 1.837 179.448 177.584 0.045 0.000 1.182 113 A CA 2.052 54.113 52.037 0.039 0.000 0.633 113 A CB -0.549 18.484 19.000 0.054 0.000 0.819 113 A HN 0.863 nan 8.150 nan 0.000 0.448 114 K N -1.280 119.145 120.400 0.043 0.000 2.360 114 K HA -0.137 4.196 4.320 0.022 0.000 0.201 114 K C 0.266 176.903 176.600 0.061 0.000 1.046 114 K CA 1.654 57.968 56.287 0.046 0.000 0.945 114 K CB -0.157 32.366 32.500 0.038 0.000 0.750 114 K HN 0.375 nan 8.250 nan 0.000 0.464 115 D N 0.547 120.993 120.400 0.077 0.000 2.417 115 D HA 0.144 4.797 4.640 0.022 0.000 0.207 115 D C 1.777 178.200 176.300 0.205 0.000 1.075 115 D CA 0.565 54.646 54.000 0.136 0.000 0.851 115 D CB 0.477 41.379 40.800 0.170 0.000 0.976 115 D HN 0.291 nan 8.370 nan 0.000 0.505 116 A N 1.645 124.532 122.820 0.113 0.000 1.884 116 A HA -0.192 4.141 4.320 0.022 0.000 0.219 116 A C 2.214 179.901 177.584 0.172 0.000 1.197 116 A CA 1.148 53.242 52.037 0.096 0.000 0.637 116 A CB -0.960 18.059 19.000 0.031 0.000 0.827 116 A HN 0.230 nan 8.150 nan 0.000 0.450 117 L N -0.404 120.896 121.223 0.128 0.000 2.265 117 L HA -0.174 4.179 4.340 0.022 0.000 0.215 117 L C 1.369 178.296 176.870 0.095 0.000 1.117 117 L CA 1.070 55.977 54.840 0.113 0.000 0.782 117 L CB -0.719 41.403 42.059 0.105 0.000 0.914 117 L HN 0.338 nan 8.230 nan 0.000 0.441 118 D N -0.795 119.671 120.400 0.110 0.000 2.378 118 D HA -0.141 4.512 4.640 0.022 0.000 0.222 118 D C 1.375 177.585 176.300 -0.149 0.000 0.980 118 D CA 1.127 55.113 54.000 -0.024 0.000 0.907 118 D CB 0.086 40.840 40.800 -0.076 0.000 0.899 118 D HN 0.392 nan 8.370 nan 0.000 0.527 119 Y N -0.199 120.065 120.300 -0.059 0.000 2.458 119 Y HA 0.154 4.718 4.550 0.022 0.000 0.256 119 Y C 0.711 176.533 175.900 -0.130 0.000 1.159 119 Y CA -0.235 57.812 58.100 -0.088 0.000 1.261 119 Y CB 0.538 38.950 38.460 -0.080 0.000 1.119 119 Y HN -0.291 nan 8.280 nan 0.000 0.524 120 V N 1.829 121.735 119.914 -0.013 0.000 2.461 120 V HA -0.014 4.119 4.120 0.022 0.000 0.275 120 V C 0.982 176.948 176.094 -0.214 0.000 1.047 120 V CA -0.270 61.942 62.300 -0.146 0.000 0.955 120 V CB 1.368 33.082 31.823 -0.182 0.000 0.988 120 V HN 0.222 nan 8.190 nan 0.000 0.471 121 L N 5.198 126.249 121.223 -0.287 0.000 2.049 121 L HA 0.488 4.841 4.340 0.022 0.000 0.203 121 L C 0.928 177.630 176.870 -0.279 0.000 1.074 121 L CA 2.241 56.911 54.840 -0.283 0.000 0.749 121 L CB -0.363 41.470 42.059 -0.376 0.000 0.907 121 L HN 0.793 nan 8.230 nan 0.000 0.439 122 G N -3.527 105.027 108.800 -0.410 0.000 2.561 122 G HA2 0.375 4.348 3.960 0.022 0.000 0.310 122 G HA3 0.375 4.348 3.960 0.022 0.000 0.310 122 G C -1.992 172.512 174.900 -0.660 0.000 1.292 122 G CA -0.446 44.419 45.100 -0.393 0.000 0.811 122 G HN -0.041 nan 8.290 nan 0.000 0.482 123 Y N -1.361 118.947 120.300 0.013 0.000 2.576 123 Y HA 0.829 5.392 4.550 0.021 0.000 0.346 123 Y C 0.528 176.479 175.900 0.085 0.000 1.018 123 Y CA -0.522 57.600 58.100 0.037 0.000 1.050 123 Y CB 2.734 41.201 38.460 0.011 0.000 1.280 123 Y HN 0.777 nan 8.280 nan 0.000 0.474 124 T N 0.812 115.520 114.554 0.257 0.000 2.711 124 T HA 0.645 5.008 4.350 0.022 0.000 0.302 124 T C -1.729 173.048 174.700 0.128 0.000 1.373 124 T CA -0.568 61.647 62.100 0.193 0.000 1.000 124 T CB 0.833 69.842 68.868 0.234 0.000 1.483 124 T HN 0.470 nan 8.240 nan 0.000 0.499 125 I N 1.877 122.481 120.570 0.057 0.000 2.437 125 I HA 0.713 4.896 4.170 0.022 0.000 0.298 125 I C 0.146 176.277 176.117 0.024 0.000 0.984 125 I CA -0.851 60.463 61.300 0.023 0.000 1.214 125 I CB 1.669 39.649 38.000 -0.034 0.000 1.365 125 I HN 0.718 nan 8.210 nan 0.000 0.469 126 A N 4.443 127.287 122.820 0.040 0.000 2.386 126 A HA 0.592 4.925 4.320 0.022 0.000 0.311 126 A C -0.965 176.645 177.584 0.043 0.000 1.068 126 A CA -0.608 51.454 52.037 0.043 0.000 0.743 126 A CB 1.445 20.488 19.000 0.071 0.000 1.258 126 A HN 0.652 nan 8.150 nan 0.000 0.429 127 N N 1.578 120.298 118.700 0.032 0.000 2.621 127 N HA 0.202 4.955 4.740 0.022 0.000 0.237 127 N C -1.408 174.127 175.510 0.042 0.000 0.997 127 N CA -0.261 52.813 53.050 0.040 0.000 0.918 127 N CB 1.246 39.736 38.487 0.006 0.000 1.122 127 N HN 0.605 nan 8.380 nan 0.000 0.510 128 D N 3.892 124.338 120.400 0.077 0.000 2.608 128 D HA 0.148 4.801 4.640 0.022 0.000 0.224 128 D C 0.131 176.446 176.300 0.024 0.000 1.123 128 D CA -0.247 53.807 54.000 0.092 0.000 1.030 128 D CB -0.293 40.612 40.800 0.175 0.000 1.093 128 D HN 0.464 nan 8.370 nan 0.000 0.497 129 L N 1.552 122.716 121.223 -0.098 0.000 2.499 129 L HA 0.181 4.534 4.340 0.022 0.000 0.281 129 L C 0.370 177.112 176.870 -0.213 0.000 1.234 129 L CA 0.291 54.933 54.840 -0.329 0.000 0.839 129 L CB 0.768 42.286 42.059 -0.901 0.000 1.104 129 L HN 0.106 nan 8.230 nan 0.000 0.500 130 V N 1.643 121.446 119.914 -0.185 0.000 2.932 130 V HA 0.774 4.907 4.120 0.022 0.000 0.307 130 V C -1.020 175.140 176.094 0.109 0.000 1.147 130 V CA -0.399 61.933 62.300 0.053 0.000 0.951 130 V CB 2.147 33.955 31.823 -0.025 0.000 1.031 130 V HN 0.766 nan 8.190 nan 0.000 0.426 131 A N 5.714 128.668 122.820 0.223 0.000 2.540 131 A HA 0.534 4.867 4.320 0.022 0.000 0.340 131 A C 0.863 178.399 177.584 -0.081 0.000 1.424 131 A CA -0.492 51.571 52.037 0.043 0.000 0.940 131 A CB 0.211 19.221 19.000 0.016 0.000 1.149 131 A HN 0.929 nan 8.150 nan 0.000 0.505 132 R N 1.016 121.501 120.500 -0.026 0.000 2.200 132 R HA -0.167 4.186 4.340 0.022 0.000 0.234 132 R C 0.454 176.689 176.300 -0.109 0.000 1.127 132 R CA 1.774 57.834 56.100 -0.068 0.000 0.989 132 R CB -0.051 30.198 30.300 -0.086 0.000 0.869 132 R HN 0.735 nan 8.270 nan 0.000 0.459 133 D N -0.280 120.004 120.400 -0.193 0.000 2.182 133 D HA -0.183 4.470 4.640 0.022 0.000 0.201 133 D C 0.637 176.836 176.300 -0.168 0.000 0.986 133 D CA 1.244 55.106 54.000 -0.229 0.000 0.847 133 D CB -0.113 40.407 40.800 -0.466 0.000 0.942 133 D HN 0.338 nan 8.370 nan 0.000 0.467 134 Y N -0.080 120.244 120.300 0.039 0.000 2.532 134 Y HA 0.309 4.871 4.550 0.018 0.000 0.283 134 Y C 0.645 176.543 175.900 -0.003 0.000 1.181 134 Y CA -0.612 57.496 58.100 0.013 0.000 1.256 134 Y CB -0.622 37.839 38.460 0.000 0.000 1.112 134 Y HN -0.207 nan 8.280 nan 0.000 0.521 141 P HA 0.131 nan 4.420 nan 0.000 0.263 141 P C -1.997 175.354 177.300 0.084 0.000 1.195 141 P CA -0.660 62.507 63.100 0.112 0.000 0.762 141 P CB 0.308 32.101 31.700 0.156 0.000 0.799 142 P HA 0.130 nan 4.420 nan 0.000 0.220 142 P C 0.640 177.966 177.300 0.043 0.000 1.778 142 P CA 0.050 63.157 63.100 0.011 0.000 0.912 142 P CB -0.109 31.539 31.700 -0.087 0.000 1.861 143 I N 0.153 120.778 120.570 0.091 0.000 2.252 143 I HA -0.195 3.988 4.170 0.022 0.000 0.245 143 I C 2.707 178.842 176.117 0.030 0.000 1.102 143 I CA 1.161 62.519 61.300 0.097 0.000 1.385 143 I CB -0.291 37.815 38.000 0.177 0.000 1.064 143 I HN 0.098 nan 8.210 nan 0.000 0.414 144 R N 1.068 121.579 120.500 0.019 0.000 2.148 144 R HA -0.087 4.266 4.340 0.022 0.000 0.227 144 R C 2.154 178.470 176.300 0.027 0.000 1.103 144 R CA 1.265 57.342 56.100 -0.038 0.000 0.983 144 R CB -0.055 30.191 30.300 -0.090 0.000 0.874 144 R HN 0.361 nan 8.270 nan 0.000 0.451 145 A N 0.056 122.942 122.820 0.109 0.000 2.030 145 A HA 0.049 4.382 4.320 0.022 0.000 0.215 145 A C 1.507 179.195 177.584 0.173 0.000 1.164 145 A CA 0.664 52.818 52.037 0.194 0.000 0.697 145 A CB 0.221 19.302 19.000 0.134 0.000 0.827 145 A HN 0.116 nan 8.150 nan 0.000 0.457 146 K N -1.301 119.157 120.400 0.097 0.000 2.436 146 K HA 0.116 4.449 4.320 0.022 0.000 0.198 146 K C 1.325 177.991 176.600 0.111 0.000 1.174 146 K CA 0.882 57.253 56.287 0.141 0.000 0.951 146 K CB 0.207 32.712 32.500 0.007 0.000 1.040 146 K HN 0.305 nan 8.250 nan 0.000 0.536 147 G N 2.334 111.120 108.800 -0.022 0.000 3.518 147 G HA2 0.058 4.031 3.960 0.022 0.000 0.273 147 G HA3 0.058 4.031 3.960 0.022 0.000 0.273 147 G C 0.135 174.931 174.900 -0.174 0.000 1.199 147 G CA -0.371 44.646 45.100 -0.137 0.000 0.899 147 G HN 0.039 nan 8.290 nan 0.000 0.533 148 R N 0.596 120.938 120.500 -0.264 0.000 2.679 148 R HA 0.198 4.551 4.340 0.022 0.000 0.269 148 R C -0.687 175.458 176.300 -0.257 0.000 1.076 148 R CA -0.700 55.155 56.100 -0.408 0.000 1.160 148 R CB 0.587 30.336 30.300 -0.918 0.000 1.054 148 R HN 0.062 nan 8.270 nan 0.000 0.507 149 D N 1.526 121.814 120.400 -0.186 0.000 2.488 149 D HA -0.040 4.613 4.640 0.022 0.000 0.238 149 D C 0.931 177.235 176.300 0.008 0.000 1.138 149 D CA 1.371 55.327 54.000 -0.072 0.000 0.873 149 D CB 0.613 41.381 40.800 -0.053 0.000 1.183 149 D HN 0.798 nan 8.370 nan 0.000 0.458 150 T N -1.307 113.293 114.554 0.076 0.000 6.974 150 T HA -0.301 4.062 4.350 0.022 0.000 0.287 150 T C 0.882 175.761 174.700 0.300 0.000 2.146 150 T CA 0.712 62.903 62.100 0.152 0.000 3.451 150 T CB -2.433 66.527 68.868 0.153 0.000 1.630 150 T HN 0.435 nan 8.240 nan 0.000 1.173 151 F N 0.317 120.258 119.950 -0.015 0.000 2.725 151 F HA 0.517 5.055 4.527 0.019 0.000 0.303 151 F C 1.201 177.002 175.800 0.002 0.000 1.167 151 F CA -0.536 57.461 58.000 -0.005 0.000 1.403 151 F CB 0.452 39.446 39.000 -0.011 0.000 1.077 151 F HN 0.264 nan 8.300 nan 0.000 0.537 152 L N 1.096 122.392 121.223 0.122 0.000 2.551 152 L HA 0.478 4.831 4.340 0.022 0.000 0.248 152 L C -2.794 174.089 176.870 0.021 0.000 1.509 152 L CA -2.209 52.664 54.840 0.056 0.000 0.842 152 L CB 0.056 42.138 42.059 0.039 0.000 1.087 152 L HN -0.265 nan 8.230 nan 0.000 0.512 153 P HA 0.197 nan 4.420 nan 0.000 0.266 153 P C -1.224 176.065 177.300 -0.019 0.000 1.195 153 P CA 0.218 63.313 63.100 -0.008 0.000 0.768 153 P CB 0.749 32.440 31.700 -0.014 0.000 0.838 154 L N 3.117 124.316 121.223 -0.041 0.000 2.505 154 L HA 0.789 5.142 4.340 0.022 0.000 0.266 154 L C 0.087 176.905 176.870 -0.086 0.000 0.954 154 L CA 0.404 55.212 54.840 -0.054 0.000 0.852 154 L CB 1.520 43.532 42.059 -0.077 0.000 1.282 154 L HN 0.688 nan 8.230 nan 0.000 0.403 155 G N 4.112 112.855 108.800 -0.094 0.000 2.278 155 G HA2 0.028 4.001 3.960 0.022 0.000 0.265 155 G HA3 0.028 4.001 3.960 0.022 0.000 0.265 155 G C -2.791 171.895 174.900 -0.356 0.000 1.329 155 G CA -0.026 44.968 45.100 -0.176 0.000 1.017 155 G HN 0.336 nan 8.290 nan 0.000 0.472 156 P HA 0.265 nan 4.420 nan 0.000 0.231 156 P C 0.093 176.986 177.300 -0.677 0.000 1.168 156 P CA 0.829 63.338 63.100 -0.985 0.000 0.779 156 P CB 0.000 30.483 31.700 -2.029 0.000 0.844 157 F N -1.527 118.411 119.950 -0.020 0.000 2.598 157 F HA 0.512 5.052 4.527 0.022 0.000 0.327 157 F C -0.041 175.857 175.800 0.163 0.000 1.057 157 F CA -1.698 56.365 58.000 0.105 0.000 0.957 157 F CB 0.791 39.838 39.000 0.078 0.000 1.278 157 F HN -0.437 nan 8.300 nan 0.000 0.484 158 L N 2.708 124.188 121.223 0.428 0.000 2.283 158 L HA 0.561 4.914 4.340 0.022 0.000 0.281 158 L C -1.022 175.985 176.870 0.229 0.000 1.033 158 L CA -0.555 54.474 54.840 0.315 0.000 0.848 158 L CB 0.647 42.890 42.059 0.305 0.000 1.226 158 L HN 0.394 nan 8.230 nan 0.000 0.429 159 V N 6.238 126.276 119.914 0.207 0.000 2.389 159 V HA 0.388 4.521 4.120 0.022 0.000 0.264 159 V C 0.227 176.394 176.094 0.123 0.000 1.049 159 V CA -0.301 62.095 62.300 0.160 0.000 0.932 159 V CB 0.958 32.884 31.823 0.172 0.000 1.011 159 V HN 0.611 nan 8.190 nan 0.000 0.475 160 V N 1.418 121.379 119.914 0.079 0.000 2.715 160 V HA 0.669 4.802 4.120 0.022 0.000 0.310 160 V C 0.255 176.377 176.094 0.047 0.000 1.054 160 V CA -0.799 61.529 62.300 0.045 0.000 0.928 160 V CB 1.300 33.130 31.823 0.011 0.000 1.007 160 V HN 0.914 nan 8.190 nan 0.000 0.437 161 E N 0.911 121.139 120.200 0.046 0.000 2.586 161 E HA -0.249 4.114 4.350 0.022 0.000 0.259 161 E C 0.635 177.259 176.600 0.040 0.000 1.107 161 E CA 1.298 57.720 56.400 0.037 0.000 0.754 161 E CB -1.129 28.582 29.700 0.017 0.000 1.335 161 E HN 0.967 nan 8.360 nan 0.000 0.411 162 E N -0.766 119.469 120.200 0.058 0.000 2.475 162 E HA 0.087 4.450 4.350 0.022 0.000 0.205 162 E C 0.068 176.679 176.600 0.019 0.000 0.822 162 E CA 0.103 56.524 56.400 0.034 0.000 1.240 162 E CB 0.869 30.587 29.700 0.030 0.000 1.222 162 E HN -0.008 nan 8.360 nan 0.000 0.581 163 V N 3.495 123.431 119.914 0.036 0.000 2.446 163 V HA -0.038 4.095 4.120 0.022 0.000 0.276 163 V C 0.955 177.031 176.094 -0.030 0.000 1.030 163 V CA 0.749 63.012 62.300 -0.060 0.000 1.033 163 V CB 0.825 32.504 31.823 -0.239 0.000 0.993 163 V HN 0.255 nan 8.190 nan 0.000 0.477 164 E N 2.726 122.896 120.200 -0.048 0.000 2.076 164 E HA -0.029 4.334 4.350 0.022 0.000 0.190 164 E C 0.255 176.838 176.600 -0.028 0.000 0.979 164 E CA 0.706 57.094 56.400 -0.020 0.000 0.807 164 E CB 0.303 29.994 29.700 -0.014 0.000 0.761 164 E HN 0.701 nan 8.360 nan 0.000 0.454 165 D N -0.598 119.759 120.400 -0.072 0.000 2.602 165 D HA 0.087 4.740 4.640 0.022 0.000 0.245 165 D C -2.083 174.124 176.300 -0.155 0.000 1.325 165 D CA -2.311 51.647 54.000 -0.070 0.000 0.952 165 D CB 1.657 42.440 40.800 -0.029 0.000 1.317 165 D HN -0.236 nan 8.370 nan 0.000 0.577 166 P HA -0.122 nan 4.420 nan 0.000 0.222 166 P C 0.513 177.709 177.300 -0.173 0.000 1.147 166 P CA 0.776 63.689 63.100 -0.313 0.000 0.790 166 P CB 0.495 32.053 31.700 -0.237 0.000 0.780 167 Q N 0.018 119.766 119.800 -0.087 0.000 2.282 167 Q HA 0.078 4.431 4.340 0.022 0.000 0.205 167 Q C -0.039 175.948 176.000 -0.021 0.000 0.915 167 Q CA 0.546 56.323 55.803 -0.042 0.000 0.949 167 Q CB -0.230 28.506 28.738 -0.003 0.000 1.035 167 Q HN 0.278 nan 8.270 nan 0.000 0.484 168 D N 0.339 120.692 120.400 -0.078 0.000 2.945 168 D HA 0.302 4.955 4.640 0.022 0.000 0.340 168 D C -1.271 174.936 176.300 -0.157 0.000 1.240 168 D CA -0.014 53.995 54.000 0.014 0.000 0.749 168 D CB -0.067 40.780 40.800 0.078 0.000 1.217 168 D HN -0.021 nan 8.370 nan 0.000 0.514 169 L N 1.297 122.226 121.223 -0.490 0.000 2.408 169 L HA 0.580 4.933 4.340 0.022 0.000 0.268 169 L C -0.114 176.419 176.870 -0.561 0.000 0.986 169 L CA -1.195 53.361 54.840 -0.472 0.000 0.820 169 L CB 1.565 43.379 42.059 -0.410 0.000 1.303 169 L HN 0.165 nan 8.230 nan 0.000 0.411 170 W N 2.714 123.921 121.300 -0.155 0.000 2.237 170 W HA 0.694 5.367 4.660 0.021 0.000 0.335 170 W C -1.560 174.942 176.519 -0.029 0.000 1.230 170 W CA -0.864 56.482 57.345 0.002 0.000 1.253 170 W CB 0.572 30.123 29.460 0.151 0.000 1.129 170 W HN 0.285 nan 8.180 nan 0.000 0.590 171 L N 3.002 124.483 121.223 0.429 0.000 2.365 171 L HA 0.617 4.970 4.340 0.022 0.000 0.273 171 L C -0.079 176.976 176.870 0.309 0.000 1.000 171 L CA -0.930 54.086 54.840 0.293 0.000 0.819 171 L CB 1.895 44.010 42.059 0.094 0.000 1.284 171 L HN 0.505 nan 8.230 nan 0.000 0.418 172 R N 1.913 122.588 120.500 0.291 0.000 2.698 172 R HA 0.877 5.230 4.340 0.022 0.000 0.275 172 R C -1.377 174.917 176.300 -0.010 0.000 1.001 172 R CA -0.841 55.307 56.100 0.079 0.000 0.896 172 R CB 2.554 32.885 30.300 0.052 0.000 1.218 172 R HN 0.714 nan 8.270 nan 0.000 0.462 173 A N 2.193 124.879 122.820 -0.223 0.000 2.398 173 A HA 0.685 5.018 4.320 0.022 0.000 0.301 173 A C -1.775 175.568 177.584 -0.401 0.000 1.041 173 A CA -0.556 51.306 52.037 -0.292 0.000 0.711 173 A CB 0.925 19.635 19.000 -0.484 0.000 1.240 173 A HN 0.597 nan 8.150 nan 0.000 0.420 174 Y N 0.618 120.805 120.300 -0.189 0.000 2.446 174 Y HA 0.596 5.159 4.550 0.022 0.000 0.345 174 Y C -0.067 175.756 175.900 -0.129 0.000 0.984 174 Y CA -1.013 57.019 58.100 -0.114 0.000 1.058 174 Y CB 2.371 40.786 38.460 -0.075 0.000 1.220 174 Y HN 0.388 nan 8.280 nan 0.000 0.455 175 V N 3.564 123.528 119.914 0.084 0.000 2.407 175 V HA 0.280 4.413 4.120 0.022 0.000 0.291 175 V C -0.494 175.635 176.094 0.058 0.000 1.018 175 V CA -1.297 61.034 62.300 0.052 0.000 0.842 175 V CB 1.199 33.067 31.823 0.074 0.000 0.996 175 V HN 0.950 nan 8.190 nan 0.000 0.426 176 N N 4.098 122.818 118.700 0.034 0.000 2.740 176 N HA -0.209 4.544 4.740 0.022 0.000 0.248 176 N C 1.197 176.725 175.510 0.030 0.000 1.062 176 N CA 1.426 54.489 53.050 0.021 0.000 0.704 176 N CB -1.116 37.380 38.487 0.015 0.000 0.968 176 N HN 1.535 nan 8.380 nan 0.000 0.547 177 G N -1.310 107.514 108.800 0.040 0.000 2.184 177 G HA2 -0.335 3.638 3.960 0.022 0.000 0.264 177 G HA3 -0.335 3.638 3.960 0.022 0.000 0.264 177 G C -0.238 174.743 174.900 0.134 0.000 0.975 177 G CA 0.733 45.851 45.100 0.029 0.000 0.642 177 G HN 0.453 nan 8.290 nan 0.000 0.536 178 E N 0.026 120.321 120.200 0.158 0.000 2.156 178 E HA 0.469 4.832 4.350 0.022 0.000 0.279 178 E C 0.241 176.934 176.600 0.154 0.000 0.965 178 E CA -1.013 55.478 56.400 0.152 0.000 0.789 178 E CB 1.841 31.583 29.700 0.069 0.000 1.098 178 E HN 0.290 nan 8.360 nan 0.000 0.397 179 L N 4.251 125.526 121.223 0.087 0.000 2.513 179 L HA -0.039 4.314 4.340 0.022 0.000 0.272 179 L C 1.123 177.887 176.870 -0.176 0.000 1.187 179 L CA 0.684 55.341 54.840 -0.305 0.000 0.895 179 L CB 0.238 42.111 42.059 -0.311 0.000 1.147 179 L HN 0.355 nan 8.230 nan 0.000 0.483 180 R N 2.761 123.145 120.500 -0.194 0.000 2.191 180 R HA 0.212 4.565 4.340 0.022 0.000 0.196 180 R C -0.093 176.190 176.300 -0.029 0.000 0.991 180 R CA 0.375 56.453 56.100 -0.036 0.000 1.075 180 R CB 0.175 30.538 30.300 0.105 0.000 1.040 180 R HN 0.838 nan 8.270 nan 0.000 0.526 181 Q N 0.174 119.923 119.800 -0.085 0.000 2.472 181 Q HA 0.251 4.604 4.340 0.022 0.000 0.281 181 Q C -1.754 174.193 176.000 -0.088 0.000 0.997 181 Q CA -0.427 55.350 55.803 -0.042 0.000 0.828 181 Q CB 2.223 31.000 28.738 0.065 0.000 1.443 181 Q HN -0.043 nan 8.270 nan 0.000 0.390 182 E N 0.697 120.867 120.200 -0.051 0.000 2.272 182 E HA 0.711 5.074 4.350 0.022 0.000 0.269 182 E C -0.983 175.634 176.600 0.027 0.000 0.877 182 E CA -0.859 55.525 56.400 -0.027 0.000 0.755 182 E CB 2.246 31.911 29.700 -0.058 0.000 1.192 182 E HN 0.763 nan 8.360 nan 0.000 0.422 183 G N 1.139 109.989 108.800 0.083 0.000 2.788 183 G HA2 0.401 4.374 3.960 0.022 0.000 0.293 183 G HA3 0.401 4.374 3.960 0.022 0.000 0.293 183 G C -1.656 173.385 174.900 0.235 0.000 1.392 183 G CA -0.313 44.847 45.100 0.101 0.000 0.810 183 G HN 0.448 nan 8.290 nan 0.000 0.508 184 H N -0.506 118.649 119.070 0.141 0.000 3.026 184 H HA 0.252 4.821 4.556 0.021 0.000 0.352 184 H C 1.129 176.605 175.328 0.248 0.000 1.090 184 H CA 0.311 56.469 56.048 0.184 0.000 1.268 184 H CB 2.276 32.132 29.762 0.157 0.000 1.816 184 H HN 0.662 nan 8.280 nan 0.000 0.518 185 T N 0.311 114.804 114.554 -0.102 0.000 3.025 185 T HA -0.164 4.198 4.350 0.022 0.000 0.270 185 T C 1.796 176.548 174.700 0.088 0.000 1.126 185 T CA 1.280 63.425 62.100 0.075 0.000 1.105 185 T CB -0.199 68.631 68.868 -0.063 0.000 0.884 185 T HN 0.444 nan 8.240 nan 0.000 0.522 186 S N 1.737 117.560 115.700 0.205 0.000 2.447 186 S HA -0.027 4.456 4.470 0.022 0.000 0.233 186 S C 1.912 176.588 174.600 0.126 0.000 1.006 186 S CA 0.134 58.461 58.200 0.211 0.000 0.957 186 S CB -0.479 62.932 63.200 0.351 0.000 0.773 186 S HN 0.620 nan 8.310 nan 0.000 0.507 187 R N 0.132 120.738 120.500 0.177 0.000 2.310 187 R HA 0.337 4.690 4.340 0.022 0.000 0.202 187 R C 0.243 176.441 176.300 -0.170 0.000 0.933 187 R CA -0.123 56.038 56.100 0.101 0.000 1.054 187 R CB -0.252 30.207 30.300 0.266 0.000 0.985 187 R HN 0.434 nan 8.270 nan 0.000 0.489 188 M N 1.301 120.683 119.600 -0.364 0.000 2.251 188 M HA -0.064 4.429 4.480 0.022 0.000 0.343 188 M C 1.188 177.292 176.300 -0.326 0.000 1.245 188 M CA 0.396 55.310 55.300 -0.644 0.000 1.061 188 M CB 0.721 33.101 32.600 -0.367 0.000 1.723 188 M HN 0.177 nan 8.290 nan 0.000 0.449 189 L N 3.506 124.555 121.223 -0.291 0.000 2.044 189 L HA -0.084 4.269 4.340 0.022 0.000 0.205 189 L C 0.081 176.793 176.870 -0.265 0.000 1.075 189 L CA 1.065 55.779 54.840 -0.209 0.000 0.747 189 L CB -0.224 41.757 42.059 -0.130 0.000 0.903 189 L HN 0.557 nan 8.230 nan 0.000 0.435 190 Y N -0.008 120.212 120.300 -0.133 0.000 2.352 190 Y HA 0.210 4.773 4.550 0.021 0.000 0.339 190 Y C 0.798 176.646 175.900 -0.085 0.000 0.992 190 Y CA -1.018 57.026 58.100 -0.094 0.000 1.100 190 Y CB 1.501 39.906 38.460 -0.092 0.000 1.192 190 Y HN -0.032 nan 8.280 nan 0.000 0.458 191 S N 0.645 116.392 115.700 0.079 0.000 2.624 191 S HA 0.143 4.626 4.470 0.022 0.000 0.263 191 S C 1.040 175.688 174.600 0.080 0.000 1.287 191 S CA -0.691 57.537 58.200 0.047 0.000 0.990 191 S CB 0.981 64.201 63.200 0.033 0.000 0.950 191 S HN 0.488 nan 8.310 nan 0.000 0.561 192 V N 1.592 121.548 119.914 0.070 0.000 2.332 192 V HA -0.188 3.945 4.120 0.022 0.000 0.248 192 V C 2.985 179.127 176.094 0.081 0.000 1.055 192 V CA 2.388 64.741 62.300 0.088 0.000 1.038 192 V CB -1.840 30.058 31.823 0.125 0.000 0.651 192 V HN 1.009 nan 8.190 nan 0.000 0.450 193 A N -0.412 122.454 122.820 0.078 0.000 1.902 193 A HA -0.258 4.075 4.320 0.022 0.000 0.217 193 A C 2.178 179.807 177.584 0.075 0.000 1.181 193 A CA 1.977 54.056 52.037 0.069 0.000 0.623 193 A CB -0.475 18.564 19.000 0.064 0.000 0.818 193 A HN 0.639 nan 8.150 nan 0.000 0.443 194 E N -0.262 120.000 120.200 0.103 0.000 2.106 194 E HA -0.117 4.246 4.350 0.022 0.000 0.192 194 E C 1.968 178.657 176.600 0.148 0.000 0.984 194 E CA 1.017 57.507 56.400 0.150 0.000 0.806 194 E CB -0.270 29.569 29.700 0.233 0.000 0.750 194 E HN 0.627 nan 8.360 nan 0.000 0.458 195 L N 0.617 121.907 121.223 0.111 0.000 2.017 195 L HA -0.196 4.157 4.340 0.022 0.000 0.208 195 L C 2.445 179.365 176.870 0.082 0.000 1.073 195 L CA 0.963 55.849 54.840 0.077 0.000 0.745 195 L CB -0.354 41.733 42.059 0.046 0.000 0.894 195 L HN 0.168 nan 8.230 nan 0.000 0.432 196 L N -0.457 120.789 121.223 0.038 0.000 2.141 196 L HA -0.207 4.146 4.340 0.022 0.000 0.209 196 L C 2.596 179.435 176.870 -0.051 0.000 1.094 196 L CA 1.143 55.968 54.840 -0.025 0.000 0.763 196 L CB -0.474 41.563 42.059 -0.036 0.000 0.908 196 L HN 0.373 nan 8.230 nan 0.000 0.437 197 E N 0.360 120.565 120.200 0.008 0.000 2.047 197 E HA -0.263 4.100 4.350 0.022 0.000 0.191 197 E C 2.187 178.806 176.600 0.031 0.000 0.987 197 E CA 1.191 57.594 56.400 0.004 0.000 0.799 197 E CB -0.132 29.602 29.700 0.056 0.000 0.752 197 E HN 0.346 nan 8.360 nan 0.000 0.449 198 F N 1.422 121.349 119.950 -0.038 0.000 2.102 198 F HA -0.160 4.380 4.527 0.022 0.000 0.298 198 F C 1.942 177.722 175.800 -0.033 0.000 1.105 198 F CA 1.621 59.621 58.000 -0.001 0.000 1.239 198 F CB -0.191 38.792 39.000 -0.029 0.000 0.991 198 F HN 0.020 nan 8.300 nan 0.000 0.474 199 I N -0.069 120.389 120.570 -0.187 0.000 2.163 199 I HA -0.272 3.911 4.170 0.022 0.000 0.240 199 I C 2.588 178.231 176.117 -0.791 0.000 1.081 199 I CA 1.478 62.430 61.300 -0.581 0.000 1.353 199 I CB -0.830 37.000 38.000 -0.284 0.000 1.054 199 I HN 0.267 nan 8.210 nan 0.000 0.407 200 S N 0.158 115.600 115.700 -0.431 0.000 2.507 200 S HA -0.179 4.304 4.470 0.022 0.000 0.235 200 S C 1.843 176.246 174.600 -0.328 0.000 0.988 200 S CA 0.874 58.851 58.200 -0.371 0.000 0.944 200 S CB -0.393 62.640 63.200 -0.279 0.000 0.762 200 S HN 0.460 nan 8.310 nan 0.000 0.526 201 E N 1.457 121.471 120.200 -0.310 0.000 2.150 201 E HA -0.142 4.221 4.350 0.022 0.000 0.193 201 E C 1.301 177.847 176.600 -0.090 0.000 0.985 201 E CA 1.419 57.727 56.400 -0.153 0.000 0.814 201 E CB -0.115 29.539 29.700 -0.076 0.000 0.752 201 E HN 0.877 nan 8.360 nan 0.000 0.466 202 F N -1.383 118.442 119.950 -0.208 0.000 2.784 202 F HA 0.423 4.963 4.527 0.021 0.000 0.323 202 F C 0.498 176.216 175.800 -0.137 0.000 1.085 202 F CA -0.679 57.219 58.000 -0.170 0.000 1.196 202 F CB 0.230 39.107 39.000 -0.205 0.000 1.053 202 F HN -0.203 nan 8.300 nan 0.000 0.578 203 M N 2.172 121.384 119.600 -0.647 0.000 2.263 203 M HA 0.428 4.921 4.480 0.022 0.000 0.295 203 M C -1.161 174.952 176.300 -0.310 0.000 1.028 203 M CA -0.348 54.705 55.300 -0.412 0.000 0.921 203 M CB 1.887 34.151 32.600 -0.559 0.000 1.601 203 M HN -0.015 nan 8.290 nan 0.000 0.440 204 T N 5.943 120.392 114.554 -0.176 0.000 2.799 204 T HA 0.346 4.709 4.350 0.022 0.000 0.296 204 T C -0.121 174.503 174.700 -0.126 0.000 0.947 204 T CA -0.043 61.973 62.100 -0.140 0.000 1.141 204 T CB -0.099 68.718 68.868 -0.084 0.000 0.891 204 T HN 0.535 nan 8.240 nan 0.000 0.533 205 L N 4.096 125.239 121.223 -0.134 0.000 2.289 205 L HA 0.448 4.801 4.340 0.022 0.000 0.285 205 L C 0.668 177.501 176.870 -0.062 0.000 1.049 205 L CA -0.618 54.162 54.840 -0.099 0.000 0.804 205 L CB 1.101 43.088 42.059 -0.120 0.000 1.195 205 L HN 0.620 nan 8.230 nan 0.000 0.428 206 E N 3.541 123.723 120.200 -0.030 0.000 2.232 206 E HA 0.396 4.759 4.350 0.022 0.000 0.264 206 E C -2.454 174.130 176.600 -0.026 0.000 0.973 206 E CA -2.147 54.245 56.400 -0.012 0.000 0.849 206 E CB 1.107 30.819 29.700 0.020 0.000 1.198 206 E HN 0.311 nan 8.360 nan 0.000 0.407 207 P HA -0.107 nan 4.420 nan 0.000 0.262 207 P C -1.016 176.220 177.300 -0.107 0.000 1.182 207 P CA 0.953 63.930 63.100 -0.205 0.000 0.761 207 P CB -0.007 31.572 31.700 -0.201 0.000 0.795 208 Y N -1.151 119.102 120.300 -0.078 0.000 4.936 208 Y HA -0.243 4.320 4.550 0.021 0.000 0.266 208 Y C 0.723 176.667 175.900 0.073 0.000 0.909 208 Y CA 0.199 58.266 58.100 -0.056 0.000 1.828 208 Y CB -1.918 36.579 38.460 0.061 0.000 1.283 208 Y HN 0.360 nan 8.280 nan 0.000 0.511 209 D N 0.419 120.885 120.400 0.110 0.000 2.357 209 D HA 0.507 5.160 4.640 0.022 0.000 0.242 209 D C 0.079 176.440 176.300 0.103 0.000 1.153 209 D CA 0.243 54.312 54.000 0.115 0.000 0.918 209 D CB 1.442 42.269 40.800 0.044 0.000 1.181 209 D HN -0.061 nan 8.370 nan 0.000 0.435 210 V N 1.758 121.747 119.914 0.126 0.000 2.656 210 V HA 0.370 4.503 4.120 0.022 0.000 0.307 210 V C -0.623 175.510 176.094 0.064 0.000 1.051 210 V CA -0.957 61.415 62.300 0.120 0.000 0.893 210 V CB 2.001 33.948 31.823 0.207 0.000 0.999 210 V HN 0.301 nan 8.190 nan 0.000 0.426 211 L N 5.585 126.835 121.223 0.044 0.000 2.325 211 L HA 0.634 4.987 4.340 0.022 0.000 0.281 211 L C -0.885 176.010 176.870 0.042 0.000 1.004 211 L CA 0.008 54.861 54.840 0.021 0.000 0.823 211 L CB 1.262 43.330 42.059 0.016 0.000 1.236 211 L HN 0.560 nan 8.230 nan 0.000 0.415 212 L N 4.797 126.025 121.223 0.008 0.000 2.264 212 L HA 0.378 4.731 4.340 0.022 0.000 0.289 212 L C 1.090 177.997 176.870 0.062 0.000 1.044 212 L CA -0.266 54.601 54.840 0.045 0.000 0.807 212 L CB 1.450 43.523 42.059 0.024 0.000 1.192 212 L HN 0.805 nan 8.230 nan 0.000 0.425 213 T N -1.185 113.443 114.554 0.122 0.000 3.144 213 T HA 0.398 4.761 4.350 0.022 0.000 0.249 213 T C 0.818 175.669 174.700 0.250 0.000 1.089 213 T CA 0.151 62.342 62.100 0.152 0.000 0.989 213 T CB 0.080 69.039 68.868 0.152 0.000 0.992 213 T HN 0.949 nan 8.240 nan 0.000 0.540 214 G N -0.230 108.733 108.800 0.272 0.000 2.710 214 G HA2 0.172 4.145 3.960 0.022 0.000 0.668 214 G HA3 0.172 4.145 3.960 0.022 0.000 0.668 214 G C -0.569 174.523 174.900 0.320 0.000 1.320 214 G CA -0.433 44.880 45.100 0.354 0.000 0.860 214 G HN 0.790 nan 8.290 nan 0.000 0.538 215 T N 1.537 116.190 114.554 0.165 0.000 2.932 215 T HA 0.736 5.099 4.350 0.022 0.000 0.318 215 T C -2.814 171.672 174.700 -0.356 0.000 1.265 215 T CA -0.217 61.728 62.100 -0.259 0.000 1.036 215 T CB 2.314 71.140 68.868 -0.070 0.000 1.209 215 T HN 0.686 nan 8.240 nan 0.000 0.484 216 P HA 0.339 nan 4.420 nan 0.000 0.278 216 P C -0.702 176.530 177.300 -0.115 0.000 1.238 216 P CA -0.561 62.380 63.100 -0.264 0.000 0.794 216 P CB 0.761 32.294 31.700 -0.278 0.000 0.955 217 K N 0.786 121.159 120.400 -0.045 0.000 2.414 217 K HA 0.464 4.797 4.320 0.022 0.000 0.272 217 K C 0.825 177.397 176.600 -0.048 0.000 0.993 217 K CA 0.486 56.740 56.287 -0.054 0.000 0.964 217 K CB 0.117 32.594 32.500 -0.039 0.000 0.925 217 K HN 0.769 nan 8.250 nan 0.000 0.487 218 G N 0.836 109.602 108.800 -0.056 0.000 2.554 218 G HA2 0.290 4.263 3.960 0.022 0.000 0.306 218 G HA3 0.290 4.263 3.960 0.022 0.000 0.306 218 G C -1.032 173.850 174.900 -0.030 0.000 1.320 218 G CA -1.009 44.072 45.100 -0.032 0.000 0.800 218 G HN 0.487 nan 8.290 nan 0.000 0.481 219 I N 2.421 122.988 120.570 -0.006 0.000 2.268 219 I HA 0.147 4.330 4.170 0.022 0.000 0.298 219 I C 1.189 177.284 176.117 -0.037 0.000 1.185 219 I CA 0.051 61.353 61.300 0.002 0.000 1.548 219 I CB 0.467 38.477 38.000 0.018 0.000 1.492 219 I HN 0.415 nan 8.210 nan 0.000 0.711 220 S N 2.329 117.938 115.700 -0.152 0.000 2.568 220 S HA 0.070 4.553 4.470 0.022 0.000 0.232 220 S C 0.531 174.849 174.600 -0.470 0.000 0.975 220 S CA -0.565 57.288 58.200 -0.578 0.000 0.949 220 S CB -0.016 62.543 63.200 -1.068 0.000 0.829 220 S HN 0.669 nan 8.310 nan 0.000 0.479 221 Q N 2.054 121.605 119.800 -0.415 0.000 2.337 221 Q HA 0.379 4.732 4.340 0.022 0.000 0.270 221 Q C -0.330 175.534 176.000 -0.226 0.000 1.002 221 Q CA -0.222 55.202 55.803 -0.632 0.000 0.888 221 Q CB 0.823 29.284 28.738 -0.462 0.000 1.222 221 Q HN 0.444 nan 8.270 nan 0.000 0.400 222 V N 1.318 121.142 119.914 -0.149 0.000 3.001 222 V HA 0.791 4.924 4.120 0.022 0.000 0.314 222 V C -0.907 175.241 176.094 0.091 0.000 1.099 222 V CA -1.155 61.156 62.300 0.018 0.000 0.989 222 V CB 2.143 34.021 31.823 0.092 0.000 1.040 222 V HN 0.819 nan 8.190 nan 0.000 0.434 223 R N 0.858 121.380 120.500 0.037 0.000 2.836 223 R HA 0.617 4.970 4.340 0.022 0.000 0.269 223 R C -3.069 173.137 176.300 -0.157 0.000 1.010 223 R CA -2.270 53.766 56.100 -0.108 0.000 0.930 223 R CB 1.720 31.927 30.300 -0.156 0.000 1.218 223 R HN 0.504 nan 8.270 nan 0.000 0.473 224 P HA 0.048 nan 4.420 nan 0.000 0.265 224 P C 0.657 177.888 177.300 -0.116 0.000 1.193 224 P CA 1.246 64.210 63.100 -0.226 0.000 0.765 224 P CB 0.413 31.919 31.700 -0.323 0.000 0.823 225 G N 1.966 110.734 108.800 -0.053 0.000 2.258 225 G HA2 -0.186 3.787 3.960 0.022 0.000 0.233 225 G HA3 -0.186 3.787 3.960 0.022 0.000 0.233 225 G C 0.035 174.921 174.900 -0.023 0.000 1.006 225 G CA -0.315 44.763 45.100 -0.038 0.000 0.620 225 G HN 0.497 nan 8.290 nan 0.000 0.511 226 D N 0.395 120.786 120.400 -0.016 0.000 2.399 226 D HA 0.463 5.116 4.640 0.022 0.000 0.241 226 D C 0.383 176.684 176.300 0.003 0.000 1.133 226 D CA 0.229 54.228 54.000 -0.001 0.000 0.890 226 D CB 1.764 42.574 40.800 0.017 0.000 1.201 226 D HN 0.214 nan 8.370 nan 0.000 0.432 227 V N 3.166 123.079 119.914 -0.002 0.000 2.378 227 V HA 0.280 4.413 4.120 0.022 0.000 0.288 227 V C 0.193 176.278 176.094 -0.016 0.000 1.016 227 V CA -0.566 61.725 62.300 -0.014 0.000 0.840 227 V CB 1.058 32.867 31.823 -0.023 0.000 0.994 227 V HN 0.365 nan 8.190 nan 0.000 0.431 228 M N 5.412 124.994 119.600 -0.030 0.000 2.157 228 M HA 0.569 5.062 4.480 0.022 0.000 0.354 228 M C -0.121 176.137 176.300 -0.070 0.000 1.170 228 M CA -0.192 55.068 55.300 -0.066 0.000 1.060 228 M CB 1.374 33.925 32.600 -0.081 0.000 1.615 228 M HN 0.480 nan 8.290 nan 0.000 0.460 229 R N 4.265 124.732 120.500 -0.056 0.000 2.422 229 R HA 0.586 4.939 4.340 0.022 0.000 0.307 229 R C -1.791 174.520 176.300 0.019 0.000 1.004 229 R CA -0.370 55.718 56.100 -0.022 0.000 0.882 229 R CB 1.012 31.293 30.300 -0.032 0.000 1.164 229 R HN 0.786 nan 8.270 nan 0.000 0.489 230 L N 3.514 124.719 121.223 -0.031 0.000 2.309 230 L HA 0.551 4.904 4.340 0.022 0.000 0.282 230 L C -0.168 176.735 176.870 0.055 0.000 1.036 230 L CA -0.710 54.121 54.840 -0.015 0.000 0.806 230 L CB 1.833 43.849 42.059 -0.073 0.000 1.220 230 L HN 0.599 nan 8.230 nan 0.000 0.429 231 E N 3.510 123.805 120.200 0.159 0.000 2.293 231 E HA 0.660 5.023 4.350 0.022 0.000 0.270 231 E C -1.269 175.458 176.600 0.213 0.000 0.879 231 E CA -0.640 55.894 56.400 0.224 0.000 0.756 231 E CB 3.380 33.339 29.700 0.432 0.000 1.208 231 E HN 0.425 nan 8.360 nan 0.000 0.428 232 I N 1.390 121.926 120.570 -0.056 0.000 2.582 232 I HA 0.156 4.339 4.170 0.022 0.000 0.292 232 I C -0.099 175.516 176.117 -0.837 0.000 1.066 232 I CA -0.821 60.264 61.300 -0.358 0.000 1.053 232 I CB 2.190 40.071 38.000 -0.198 0.000 1.241 232 I HN 0.555 nan 8.210 nan 0.000 0.421 233 E N 4.333 123.548 120.200 -1.642 0.000 2.905 233 E HA -0.017 4.346 4.350 0.022 0.000 0.240 233 E C 1.143 177.373 176.600 -0.616 0.000 0.990 233 E CA 1.310 56.769 56.400 -1.568 0.000 0.954 233 E CB 0.109 28.892 29.700 -1.529 0.000 0.908 233 E HN 0.913 nan 8.360 nan 0.000 0.532 234 G N 3.804 112.400 108.800 -0.340 0.000 2.179 234 G HA2 -0.278 3.695 3.960 0.022 0.000 0.260 234 G HA3 -0.278 3.695 3.960 0.022 0.000 0.260 234 G C 0.610 175.472 174.900 -0.063 0.000 0.977 234 G CA 0.423 45.440 45.100 -0.138 0.000 0.641 234 G HN 0.562 nan 8.290 nan 0.000 0.533 235 L N 0.349 121.526 121.223 -0.078 0.000 2.728 235 L HA 0.512 4.865 4.340 0.022 0.000 0.238 235 L C 1.683 178.637 176.870 0.140 0.000 1.143 235 L CA 0.271 55.140 54.840 0.048 0.000 0.937 235 L CB -0.171 41.893 42.059 0.008 0.000 1.225 235 L HN 1.055 nan 8.230 nan 0.000 0.507 236 G N 1.128 109.996 108.800 0.114 0.000 2.542 236 G HA2 -0.040 3.933 3.960 0.022 0.000 0.235 236 G HA3 -0.040 3.933 3.960 0.022 0.000 0.235 236 G C -0.570 174.328 174.900 -0.002 0.000 1.286 236 G CA -0.276 44.908 45.100 0.141 0.000 0.904 236 G HN 0.495 nan 8.290 nan 0.000 0.577 237 A N -1.212 121.519 122.820 -0.149 0.000 2.398 237 A HA 0.782 5.115 4.320 0.022 0.000 0.301 237 A C -0.788 176.564 177.584 -0.388 0.000 1.041 237 A CA 0.048 51.983 52.037 -0.171 0.000 0.711 237 A CB 1.827 20.772 19.000 -0.092 0.000 1.240 237 A HN 2.172 nan 8.150 nan 0.000 0.420 238 L N 1.661 122.736 121.223 -0.247 0.000 2.272 238 L HA 0.660 5.013 4.340 0.022 0.000 0.289 238 L C -0.062 176.808 176.870 0.000 0.000 1.032 238 L CA 0.108 54.827 54.840 -0.202 0.000 0.810 238 L CB 1.152 43.119 42.059 -0.154 0.000 1.205 238 L HN 0.766 nan 8.230 nan 0.000 0.422 239 E N 3.933 124.249 120.200 0.193 0.000 2.210 239 E HA 0.513 4.876 4.350 0.022 0.000 0.266 239 E C -1.484 175.050 176.600 -0.111 0.000 0.883 239 E CA -0.633 55.762 56.400 -0.009 0.000 0.761 239 E CB 1.120 30.797 29.700 -0.038 0.000 1.156 239 E HN 0.803 nan 8.360 nan 0.000 0.412 240 N N 4.758 123.410 118.700 -0.079 0.000 2.397 240 N HA 0.369 5.122 4.740 0.022 0.000 0.291 240 N C -2.807 172.677 175.510 -0.043 0.000 1.065 240 N CA -1.188 51.819 53.050 -0.071 0.000 0.884 240 N CB 2.378 40.840 38.487 -0.043 0.000 1.551 240 N HN 0.303 nan 8.380 nan 0.000 0.487 241 P HA 0.423 nan 4.420 nan 0.000 0.281 241 P C -0.865 176.443 177.300 0.013 0.000 1.264 241 P CA -0.406 62.685 63.100 -0.015 0.000 0.824 241 P CB 1.630 33.317 31.700 -0.022 0.000 1.092 242 I N 0.756 121.344 120.570 0.029 0.000 2.433 242 I HA 0.396 4.579 4.170 0.022 0.000 0.292 242 I C 0.520 176.672 176.117 0.057 0.000 1.001 242 I CA -0.526 60.816 61.300 0.070 0.000 1.119 242 I CB 1.853 39.918 38.000 0.108 0.000 1.289 242 I HN 0.237 nan 8.210 nan 0.000 0.438 243 E N 4.612 124.861 120.200 0.082 0.000 2.312 243 E HA 0.360 4.723 4.350 0.022 0.000 0.267 243 E C -1.104 175.556 176.600 0.100 0.000 0.894 243 E CA -0.892 55.543 56.400 0.058 0.000 0.773 243 E CB 2.213 31.939 29.700 0.045 0.000 1.241 243 E HN 0.493 nan 8.360 nan 0.000 0.432 244 E N 1.555 121.791 120.200 0.060 0.000 2.383 244 E HA 0.032 4.395 4.350 0.022 0.000 0.264 244 E C -0.526 176.135 176.600 0.101 0.000 1.050 244 E CA 0.046 56.502 56.400 0.095 0.000 0.896 244 E CB 0.602 30.320 29.700 0.030 0.000 0.982 244 E HN 0.345 nan 8.360 nan 0.000 0.424 245 E N 3.393 123.670 120.200 0.128 0.000 2.502 245 E HA -0.007 4.356 4.350 0.022 0.000 0.261 245 E C -1.672 174.961 176.600 0.055 0.000 0.974 245 E CA -0.838 55.613 56.400 0.085 0.000 0.936 245 E CB -0.018 29.727 29.700 0.076 0.000 0.926 245 E HN 0.335 nan 8.360 nan 0.000 0.459 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.116 63.100 0.026 0.000 0.800 246 P CB 0.000 31.713 31.700 0.022 0.000 0.726