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 3oyo_1_B DATA FIRST_RESID 3 DATA SEQUENCE APYINAAFRS SSEYEVYFFA KNKYVRLHYT PGASSDTILT NLRLISSGFP DATA SEQUENCE SLAGTPFAEP GIDCSFHTEA SEAYVFSGNH SAYIDYAPGT TNDKILVGPT DATA SEQUENCE TIAEMFPVLN NTVFEDSIDS AFRSTKGKEV YLFKGNKYVR IAYDSKQLVG DATA SEQUENCE NIRNIGDGFP VLNGTEFESG IDACFASHKE PEAYLFKGQN YVRIDFTPGG DATA SEQUENCE KADTLVGNIR PILDGWPVLK GIFPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.666 177.584 0.137 0.000 1.274 3 A CA 0.000 52.091 52.037 0.090 0.000 0.836 3 A CB 0.000 19.046 19.000 0.077 0.000 0.831 4 P HA 0.329 nan 4.420 nan 0.000 0.275 4 P C 0.014 177.480 177.300 0.278 0.000 1.228 4 P CA -0.058 63.143 63.100 0.169 0.000 0.786 4 P CB 0.301 32.074 31.700 0.123 0.000 0.927 5 Y N 0.794 121.125 120.300 0.052 0.000 2.165 5 Y HA -0.018 4.533 4.550 0.003 0.000 0.286 5 Y C 1.484 177.440 175.900 0.093 0.000 1.155 5 Y CA 0.921 59.075 58.100 0.089 0.000 1.164 5 Y CB -0.278 38.218 38.460 0.060 0.000 0.978 5 Y HN 0.205 nan 8.280 nan 0.000 0.513 6 I N -0.061 120.560 120.570 0.086 0.000 2.466 6 I HA 0.143 4.315 4.170 0.003 0.000 0.289 6 I C 0.584 176.699 176.117 -0.003 0.000 1.026 6 I CA -0.375 60.853 61.300 -0.119 0.000 1.078 6 I CB 1.789 39.296 38.000 -0.822 0.000 1.249 6 I HN -0.168 nan 8.210 nan 0.000 0.429 7 N N 3.915 122.678 118.700 0.106 0.000 2.388 7 N HA 0.307 5.049 4.740 0.003 0.000 0.176 7 N C -0.251 175.382 175.510 0.204 0.000 1.062 7 N CA 0.349 53.495 53.050 0.159 0.000 0.895 7 N CB 0.702 39.298 38.487 0.182 0.000 1.018 7 N HN 0.760 nan 8.380 nan 0.000 0.456 8 A N -1.023 121.951 122.820 0.255 0.000 2.608 8 A HA 0.826 5.148 4.320 0.003 0.000 0.292 8 A C -1.729 176.134 177.584 0.464 0.000 1.066 8 A CA -0.139 52.114 52.037 0.359 0.000 0.676 8 A CB 0.962 20.158 19.000 0.327 0.000 1.277 8 A HN 0.191 nan 8.150 nan 0.000 0.413 9 A N 0.068 123.190 122.820 0.503 0.000 2.594 9 A HA 0.891 5.212 4.320 0.003 0.000 0.296 9 A C -1.204 176.698 177.584 0.530 0.000 1.061 9 A CA -0.089 52.214 52.037 0.442 0.000 0.689 9 A CB 0.756 19.959 19.000 0.338 0.000 1.280 9 A HN 2.254 nan 8.150 nan 0.000 0.406 10 F N -0.206 119.910 119.950 0.277 0.000 2.628 10 F HA 0.782 5.310 4.527 0.002 0.000 0.309 10 F C -0.287 175.611 175.800 0.165 0.000 1.108 10 F CA -0.961 57.218 58.000 0.300 0.000 0.971 10 F CB 1.317 40.474 39.000 0.260 0.000 1.279 10 F HN 0.837 nan 8.300 nan 0.000 0.441 11 R N 2.398 123.136 120.500 0.397 0.000 2.490 11 R HA 0.562 4.904 4.340 0.003 0.000 0.280 11 R C -0.211 176.261 176.300 0.288 0.000 1.077 11 R CA -0.274 55.942 56.100 0.192 0.000 1.065 11 R CB 1.461 31.816 30.300 0.091 0.000 1.003 11 R HN 0.862 nan 8.270 nan 0.000 0.470 12 S N 1.226 117.098 115.700 0.287 0.000 2.632 12 S HA 0.036 4.507 4.470 0.003 0.000 0.267 12 S C 1.105 176.021 174.600 0.526 0.000 1.276 12 S CA -0.232 58.260 58.200 0.486 0.000 0.998 12 S CB 1.057 64.472 63.200 0.357 0.000 0.953 12 S HN 0.790 nan 8.310 nan 0.000 0.547 13 S N 1.662 117.727 115.700 0.608 0.000 2.489 13 S HA 0.034 4.505 4.470 0.003 0.000 0.228 13 S C 0.830 175.624 174.600 0.323 0.000 0.995 13 S CA 0.366 58.816 58.200 0.417 0.000 0.934 13 S CB -0.643 62.751 63.200 0.322 0.000 0.771 13 S HN 0.910 nan 8.310 nan 0.000 0.522 14 S N 2.204 118.086 115.700 0.303 0.000 2.465 14 S HA 0.278 4.749 4.470 0.003 0.000 0.279 14 S C -0.218 174.394 174.600 0.019 0.000 1.201 14 S CA -0.699 57.599 58.200 0.164 0.000 1.053 14 S CB 0.366 63.654 63.200 0.147 0.000 0.953 14 S HN 0.233 nan 8.310 nan 0.000 0.488 15 E N 2.503 122.673 120.200 -0.050 0.000 2.652 15 E HA -0.097 4.254 4.350 0.003 0.000 0.255 15 E C -0.141 176.187 176.600 -0.453 0.000 0.952 15 E CA 0.811 57.030 56.400 -0.301 0.000 0.947 15 E CB -0.389 29.334 29.700 0.040 0.000 0.912 15 E HN 0.816 nan 8.360 nan 0.000 0.489 16 Y N -0.756 118.766 120.300 -1.296 0.000 3.825 16 Y HA -0.304 4.246 4.550 0.001 0.000 0.221 16 Y C 0.239 175.746 175.900 -0.655 0.000 1.195 16 Y CA 1.165 58.632 58.100 -1.055 0.000 1.699 16 Y CB -1.473 36.395 38.460 -0.987 0.000 1.531 16 Y HN 0.468 nan 8.280 nan 0.000 0.640 17 E N -0.325 119.721 120.200 -0.257 0.000 2.199 17 E HA 0.693 5.045 4.350 0.003 0.000 0.269 17 E C -0.849 175.704 176.600 -0.078 0.000 0.899 17 E CA -0.956 55.376 56.400 -0.112 0.000 0.772 17 E CB 2.921 32.526 29.700 -0.159 0.000 1.155 17 E HN 0.022 nan 8.360 nan 0.000 0.408 18 V N 3.538 123.215 119.914 -0.396 0.000 2.962 18 V HA 0.453 4.575 4.120 0.003 0.000 0.313 18 V C -1.797 173.616 176.094 -1.134 0.000 1.099 18 V CA -0.572 61.239 62.300 -0.814 0.000 0.971 18 V CB 1.376 32.405 31.823 -1.324 0.000 1.028 18 V HN 0.583 nan 8.190 nan 0.000 0.430 19 Y N 4.893 124.610 120.300 -0.972 0.000 2.341 19 Y HA 0.703 5.254 4.550 0.002 0.000 0.337 19 Y C -0.433 174.977 175.900 -0.817 0.000 1.014 19 Y CA -0.553 57.015 58.100 -0.886 0.000 1.111 19 Y CB 1.624 39.489 38.460 -0.992 0.000 1.194 19 Y HN 0.494 nan 8.280 nan 0.000 0.462 20 F N 3.101 122.719 119.950 -0.554 0.000 2.495 20 F HA 0.579 5.107 4.527 0.002 0.000 0.327 20 F C -0.927 174.615 175.800 -0.429 0.000 1.103 20 F CA -2.006 55.715 58.000 -0.464 0.000 0.949 20 F CB 1.070 39.740 39.000 -0.551 0.000 1.142 20 F HN 0.239 nan 8.300 nan 0.000 0.457 21 F N 1.366 121.498 119.950 0.304 0.000 2.532 21 F HA 0.793 5.322 4.527 0.002 0.000 0.321 21 F C -0.209 175.728 175.800 0.228 0.000 1.089 21 F CA -1.015 57.161 58.000 0.292 0.000 0.926 21 F CB 2.121 41.262 39.000 0.235 0.000 1.168 21 F HN 0.517 nan 8.300 nan 0.000 0.459 22 A N 3.185 126.210 122.820 0.341 0.000 2.465 22 A HA 0.678 5.000 4.320 0.003 0.000 0.292 22 A C -0.219 177.437 177.584 0.120 0.000 1.041 22 A CA -0.905 51.239 52.037 0.178 0.000 0.718 22 A CB 1.099 20.118 19.000 0.031 0.000 1.266 22 A HN 0.829 nan 8.150 nan 0.000 0.403 23 K N 0.268 120.736 120.400 0.113 0.000 1.867 23 K HA -0.277 4.045 4.320 0.003 0.000 0.140 23 K C 0.434 177.114 176.600 0.134 0.000 1.408 23 K CA 1.810 58.150 56.287 0.089 0.000 0.461 23 K CB -0.761 31.758 32.500 0.031 0.000 0.594 23 K HN 1.051 nan 8.250 nan 0.000 0.888 24 N N 2.764 121.529 118.700 0.110 0.000 2.313 24 N HA 0.088 4.830 4.740 0.003 0.000 0.207 24 N C -0.494 175.134 175.510 0.198 0.000 1.141 24 N CA 0.464 53.600 53.050 0.143 0.000 0.830 24 N CB 0.323 38.867 38.487 0.094 0.000 1.008 24 N HN 0.271 nan 8.380 nan 0.000 0.481 25 K N -0.271 120.257 120.400 0.214 0.000 2.395 25 K HA 0.453 4.775 4.320 0.003 0.000 0.245 25 K C -1.369 175.450 176.600 0.365 0.000 1.017 25 K CA -0.904 55.524 56.287 0.236 0.000 0.852 25 K CB 1.986 34.514 32.500 0.046 0.000 1.311 25 K HN 0.137 nan 8.250 nan 0.000 0.452 26 Y N -2.377 117.977 120.300 0.089 0.000 2.689 26 Y HA 0.623 5.174 4.550 0.002 0.000 0.333 26 Y C -1.616 174.282 175.900 -0.004 0.000 1.208 26 Y CA -1.289 56.802 58.100 -0.016 0.000 1.055 26 Y CB 0.666 39.000 38.460 -0.210 0.000 1.304 26 Y HN 0.340 nan 8.280 nan 0.000 0.455 27 V N 0.019 119.751 119.914 -0.304 0.000 3.040 27 V HA 0.782 4.904 4.120 0.003 0.000 0.312 27 V C -1.119 174.807 176.094 -0.280 0.000 1.115 27 V CA -1.213 60.853 62.300 -0.389 0.000 0.998 27 V CB 1.976 33.738 31.823 -0.101 0.000 1.042 27 V HN 1.170 nan 8.190 nan 0.000 0.433 28 R N 2.802 123.122 120.500 -0.301 0.000 2.437 28 R HA 0.755 5.097 4.340 0.003 0.000 0.310 28 R C -1.695 174.393 176.300 -0.353 0.000 0.955 28 R CA -0.711 55.140 56.100 -0.416 0.000 0.851 28 R CB 1.503 31.604 30.300 -0.332 0.000 1.161 28 R HN 0.890 nan 8.270 nan 0.000 0.446 29 L N 3.832 124.792 121.223 -0.439 0.000 2.346 29 L HA 0.378 4.720 4.340 0.003 0.000 0.274 29 L C -0.402 176.408 176.870 -0.100 0.000 1.007 29 L CA -1.102 53.597 54.840 -0.234 0.000 0.818 29 L CB 1.816 43.718 42.059 -0.261 0.000 1.284 29 L HN 0.765 nan 8.230 nan 0.000 0.424 30 H N 2.530 121.568 119.070 -0.053 0.000 2.580 30 H HA 0.433 4.991 4.556 0.003 0.000 0.322 30 H C -1.198 174.208 175.328 0.130 0.000 1.082 30 H CA -0.227 55.826 56.048 0.008 0.000 1.383 30 H CB 0.873 30.610 29.762 -0.042 0.000 1.450 30 H HN 0.406 nan 8.280 nan 0.000 0.505 31 Y N 0.957 121.045 120.300 -0.353 0.000 2.545 31 Y HA 0.599 5.150 4.550 0.002 0.000 0.348 31 Y C -1.436 174.412 175.900 -0.086 0.000 1.002 31 Y CA -1.324 56.727 58.100 -0.083 0.000 1.039 31 Y CB 1.390 39.900 38.460 0.084 0.000 1.271 31 Y HN 0.543 nan 8.280 nan 0.000 0.467 32 T N 3.845 118.419 114.554 0.034 0.000 2.906 32 T HA 0.389 4.741 4.350 0.003 0.000 0.302 32 T C -3.009 171.749 174.700 0.098 0.000 1.002 32 T CA -1.444 60.648 62.100 -0.015 0.000 0.988 32 T CB 1.240 70.104 68.868 -0.007 0.000 0.972 32 T HN 0.416 nan 8.240 nan 0.000 0.447 33 P HA 0.258 nan 4.420 nan 0.000 0.261 33 P C 1.170 178.535 177.300 0.108 0.000 1.183 33 P CA 1.079 64.327 63.100 0.246 0.000 0.761 33 P CB 0.255 32.148 31.700 0.321 0.000 0.785 34 G N 1.653 110.503 108.800 0.083 0.000 2.195 34 G HA2 -0.070 3.892 3.960 0.003 0.000 0.246 34 G HA3 -0.070 3.892 3.960 0.003 0.000 0.246 34 G C 0.236 175.140 174.900 0.007 0.000 0.984 34 G CA 0.017 45.140 45.100 0.039 0.000 0.633 34 G HN 0.892 nan 8.290 nan 0.000 0.525 35 A N -0.614 122.201 122.820 -0.008 0.000 2.423 35 A HA 0.859 5.181 4.320 0.003 0.000 0.304 35 A C 0.570 178.114 177.584 -0.066 0.000 1.104 35 A CA 0.691 52.712 52.037 -0.026 0.000 0.757 35 A CB 1.456 20.445 19.000 -0.018 0.000 1.313 35 A HN 0.797 nan 8.150 nan 0.000 0.423 36 S N 0.646 116.311 115.700 -0.058 0.000 2.552 36 S HA 0.154 4.625 4.470 0.003 0.000 0.246 36 S C 0.476 175.053 174.600 -0.037 0.000 1.019 36 S CA 0.022 58.176 58.200 -0.077 0.000 1.045 36 S CB -0.216 62.957 63.200 -0.045 0.000 0.784 36 S HN 0.574 nan 8.310 nan 0.000 0.453 37 S N 2.607 118.294 115.700 -0.022 0.000 2.602 37 S HA 0.138 4.609 4.470 0.003 0.000 0.246 37 S C -0.161 174.468 174.600 0.049 0.000 1.009 37 S CA -0.409 57.794 58.200 0.006 0.000 1.052 37 S CB -0.065 63.134 63.200 -0.001 0.000 0.778 37 S HN 0.469 nan 8.310 nan 0.000 0.455 38 D N 3.317 123.748 120.400 0.052 0.000 2.350 38 D HA 0.213 4.855 4.640 0.003 0.000 0.249 38 D C 0.514 176.879 176.300 0.108 0.000 1.119 38 D CA 0.335 54.409 54.000 0.124 0.000 0.886 38 D CB 1.231 42.112 40.800 0.135 0.000 1.195 38 D HN 0.318 nan 8.370 nan 0.000 0.437 39 T N -1.452 113.178 114.554 0.127 0.000 2.863 39 T HA 0.588 4.939 4.350 0.003 0.000 0.285 39 T C 0.272 174.997 174.700 0.042 0.000 1.009 39 T CA -0.920 61.216 62.100 0.060 0.000 0.989 39 T CB 0.979 69.850 68.868 0.006 0.000 1.004 39 T HN 0.205 nan 8.240 nan 0.000 0.455 40 I N 3.828 124.402 120.570 0.007 0.000 2.322 40 I HA 0.155 4.326 4.170 0.003 0.000 0.292 40 I C 1.174 177.262 176.117 -0.048 0.000 1.060 40 I CA -0.563 60.718 61.300 -0.032 0.000 1.309 40 I CB 0.708 38.691 38.000 -0.028 0.000 1.415 40 I HN 0.630 nan 8.210 nan 0.000 0.492 41 L N 4.653 125.835 121.223 -0.069 0.000 2.162 41 L HA 0.062 4.403 4.340 0.003 0.000 0.205 41 L C 0.548 177.372 176.870 -0.078 0.000 1.086 41 L CA 1.000 55.802 54.840 -0.064 0.000 0.778 41 L CB -0.310 41.712 42.059 -0.062 0.000 0.928 41 L HN 0.542 nan 8.230 nan 0.000 0.446 42 T N 0.671 115.153 114.554 -0.121 0.000 2.892 42 T HA 0.280 4.632 4.350 0.003 0.000 0.311 42 T C -0.174 174.398 174.700 -0.213 0.000 1.033 42 T CA -0.725 61.283 62.100 -0.154 0.000 0.991 42 T CB 0.954 69.721 68.868 -0.167 0.000 0.981 42 T HN -0.003 nan 8.240 nan 0.000 0.457 43 N N 1.783 120.388 118.700 -0.157 0.000 2.344 43 N HA 0.048 4.789 4.740 0.003 0.000 0.236 43 N C 0.192 175.575 175.510 -0.212 0.000 1.279 43 N CA -0.578 52.388 53.050 -0.141 0.000 0.882 43 N CB 0.291 38.724 38.487 -0.091 0.000 1.110 43 N HN 0.497 nan 8.380 nan 0.000 0.436 44 L N 2.055 123.182 121.223 -0.160 0.000 2.700 44 L HA -0.117 4.224 4.340 0.003 0.000 0.276 44 L C 0.881 177.649 176.870 -0.170 0.000 1.200 44 L CA 0.967 55.699 54.840 -0.181 0.000 0.951 44 L CB -0.390 41.586 42.059 -0.138 0.000 1.226 44 L HN 0.632 nan 8.230 nan 0.000 0.489 45 R N 4.072 124.452 120.500 -0.201 0.000 2.781 45 R HA 0.572 4.913 4.340 0.003 0.000 0.269 45 R C -1.287 175.078 176.300 0.109 0.000 1.025 45 R CA -1.187 54.880 56.100 -0.056 0.000 0.914 45 R CB 0.640 30.908 30.300 -0.053 0.000 1.236 45 R HN 0.448 nan 8.270 nan 0.000 0.465 46 L N 2.060 123.365 121.223 0.137 0.000 2.456 46 L HA 0.088 4.429 4.340 0.003 0.000 0.272 46 L C 1.851 178.927 176.870 0.344 0.000 1.189 46 L CA -0.088 54.872 54.840 0.199 0.000 0.846 46 L CB 0.486 42.623 42.059 0.129 0.000 1.111 46 L HN 0.651 nan 8.230 nan 0.000 0.475 47 I N 1.128 121.931 120.570 0.388 0.000 2.194 47 I HA -0.323 3.849 4.170 0.003 0.000 0.246 47 I C 2.441 178.754 176.117 0.326 0.000 1.093 47 I CA 1.795 63.350 61.300 0.426 0.000 1.355 47 I CB -0.280 37.947 38.000 0.379 0.000 1.046 47 I HN 0.883 nan 8.210 nan 0.000 0.413 48 S N -0.815 115.019 115.700 0.223 0.000 2.474 48 S HA -0.128 4.344 4.470 0.003 0.000 0.235 48 S C 1.998 176.675 174.600 0.129 0.000 0.997 48 S CA 1.177 59.476 58.200 0.166 0.000 0.949 48 S CB -0.221 63.048 63.200 0.114 0.000 0.766 48 S HN 0.436 nan 8.310 nan 0.000 0.517 49 S N 1.337 117.119 115.700 0.136 0.000 2.377 49 S HA 0.160 4.632 4.470 0.003 0.000 0.223 49 S C 1.981 176.610 174.600 0.050 0.000 1.030 49 S CA 1.012 59.267 58.200 0.092 0.000 0.970 49 S CB -1.001 62.257 63.200 0.095 0.000 0.830 49 S HN 0.683 nan 8.310 nan 0.000 0.473 50 G N -0.251 108.583 108.800 0.057 0.000 2.430 50 G HA2 0.102 4.063 3.960 0.003 0.000 0.216 50 G HA3 0.102 4.063 3.960 0.003 0.000 0.216 50 G C 0.136 174.629 174.900 -0.677 0.000 1.146 50 G CA 0.214 45.147 45.100 -0.279 0.000 0.793 50 G HN 0.513 nan 8.290 nan 0.000 0.537 51 F N 0.173 120.128 119.950 0.007 0.000 2.550 51 F HA 0.387 4.916 4.527 0.003 0.000 0.348 51 F C -1.841 173.962 175.800 0.004 0.000 1.219 51 F CA -2.322 55.665 58.000 -0.021 0.000 1.203 51 F CB 2.104 41.055 39.000 -0.082 0.000 1.436 51 F HN -0.113 nan 8.300 nan 0.000 0.541 52 P HA -0.240 nan 4.420 nan 0.000 0.217 52 P C 1.789 179.138 177.300 0.081 0.000 1.151 52 P CA 1.950 65.100 63.100 0.083 0.000 0.849 52 P CB 0.135 31.865 31.700 0.049 0.000 0.787 53 S N -1.903 113.847 115.700 0.083 0.000 2.500 53 S HA -0.086 4.386 4.470 0.003 0.000 0.239 53 S C 1.555 176.190 174.600 0.058 0.000 0.989 53 S CA 0.864 59.094 58.200 0.050 0.000 0.951 53 S CB -0.985 62.228 63.200 0.021 0.000 0.759 53 S HN -0.025 nan 8.310 nan 0.000 0.523 54 L N 1.181 122.462 121.223 0.096 0.000 2.585 54 L HA 0.514 4.856 4.340 0.003 0.000 0.226 54 L C 1.326 178.261 176.870 0.108 0.000 1.113 54 L CA -0.290 54.620 54.840 0.118 0.000 0.876 54 L CB -1.010 41.123 42.059 0.123 0.000 1.072 54 L HN 0.386 nan 8.230 nan 0.000 0.468 55 A N -0.389 122.482 122.820 0.085 0.000 2.540 55 A HA 0.404 4.725 4.320 0.003 0.000 0.239 55 A C 1.501 179.104 177.584 0.031 0.000 1.061 55 A CA 0.623 52.695 52.037 0.058 0.000 0.758 55 A CB -0.574 18.455 19.000 0.049 0.000 0.991 55 A HN 0.751 nan 8.150 nan 0.000 0.502 56 G N 1.453 110.258 108.800 0.009 0.000 2.176 56 G HA2 -0.020 3.941 3.960 0.003 0.000 0.252 56 G HA3 -0.020 3.941 3.960 0.003 0.000 0.252 56 G C 0.352 175.221 174.900 -0.052 0.000 1.024 56 G CA 1.216 46.304 45.100 -0.019 0.000 0.755 56 G HN 2.533 nan 8.290 nan 0.000 0.507 57 T N -4.450 110.061 114.554 -0.071 0.000 2.883 57 T HA 0.730 5.082 4.350 0.003 0.000 0.296 57 T C -1.811 172.694 174.700 -0.325 0.000 1.117 57 T CA -1.068 60.921 62.100 -0.185 0.000 1.006 57 T CB 2.793 71.638 68.868 -0.037 0.000 1.191 57 T HN -0.155 nan 8.240 nan 0.000 0.508 58 P HA 0.061 nan 4.420 nan 0.000 0.222 58 P C 0.898 177.919 177.300 -0.466 0.000 1.147 58 P CA 0.655 63.416 63.100 -0.566 0.000 0.790 58 P CB -0.244 31.047 31.700 -0.681 0.000 0.780 59 F N -0.208 119.711 119.950 -0.052 0.000 2.293 59 F HA 0.003 4.532 4.527 0.003 0.000 0.300 59 F C 2.342 178.119 175.800 -0.038 0.000 1.086 59 F CA 0.804 58.758 58.000 -0.076 0.000 1.375 59 F CB -1.641 37.273 39.000 -0.143 0.000 1.045 59 F HN -0.063 nan 8.300 nan 0.000 0.516 60 A N -1.284 121.591 122.820 0.092 0.000 1.887 60 A HA 0.086 4.408 4.320 0.003 0.000 0.212 60 A C 0.727 178.350 177.584 0.065 0.000 1.198 60 A CA 0.800 52.898 52.037 0.101 0.000 0.628 60 A CB 0.046 19.096 19.000 0.083 0.000 0.847 60 A HN 0.115 nan 8.150 nan 0.000 0.449 61 E N -1.007 119.194 120.200 0.001 0.000 2.278 61 E HA 0.241 4.593 4.350 0.003 0.000 0.272 61 E C -2.429 174.139 176.600 -0.053 0.000 0.890 61 E CA -1.578 54.818 56.400 -0.007 0.000 0.770 61 E CB 2.037 31.733 29.700 -0.007 0.000 1.212 61 E HN 0.115 nan 8.360 nan 0.000 0.415 62 P HA 0.021 nan 4.420 nan 0.000 0.237 62 P C 0.367 177.697 177.300 0.050 0.000 1.178 62 P CA 0.655 63.764 63.100 0.015 0.000 0.766 62 P CB 0.688 32.399 31.700 0.018 0.000 0.876 63 G N -0.034 108.798 108.800 0.053 0.000 2.357 63 G HA2 -0.021 3.940 3.960 0.003 0.000 0.643 63 G HA3 -0.021 3.940 3.960 0.003 0.000 0.643 63 G C -1.259 173.711 174.900 0.115 0.000 1.358 63 G CA -0.968 44.198 45.100 0.109 0.000 0.986 63 G HN 0.049 nan 8.290 nan 0.000 0.620 64 I N 1.333 121.956 120.570 0.088 0.000 2.452 64 I HA 0.232 4.404 4.170 0.003 0.000 0.287 64 I C 0.795 176.964 176.117 0.087 0.000 1.079 64 I CA -0.005 61.302 61.300 0.012 0.000 1.387 64 I CB 1.207 38.927 38.000 -0.467 0.000 1.404 64 I HN 0.667 nan 8.210 nan 0.000 0.522 65 D N 4.220 124.717 120.400 0.161 0.000 2.433 65 D HA 0.128 4.770 4.640 0.003 0.000 0.211 65 D C -0.088 176.336 176.300 0.207 0.000 1.114 65 D CA -0.108 54.001 54.000 0.182 0.000 0.837 65 D CB 0.456 41.356 40.800 0.167 0.000 0.984 65 D HN 0.381 nan 8.370 nan 0.000 0.505 66 C N 0.427 119.872 119.300 0.242 0.000 3.283 66 C HA 0.718 5.180 4.460 0.003 0.000 0.359 66 C C -1.855 173.366 174.990 0.386 0.000 1.160 66 C CA 0.110 59.299 59.018 0.285 0.000 1.232 66 C CB 0.633 28.462 27.740 0.149 0.000 1.571 66 C HN 0.458 nan 8.230 nan 0.000 0.522 67 S N 2.629 118.582 115.700 0.423 0.000 2.586 67 S HA 0.851 5.322 4.470 0.003 0.000 0.277 67 S C -1.200 173.697 174.600 0.495 0.000 1.131 67 S CA -0.611 57.796 58.200 0.344 0.000 0.848 67 S CB 1.047 64.357 63.200 0.183 0.000 1.091 67 S HN 2.046 nan 8.310 nan 0.000 0.453 68 F N -0.385 119.755 119.950 0.316 0.000 2.615 68 F HA 0.649 5.178 4.527 0.003 0.000 0.312 68 F C -0.494 175.433 175.800 0.212 0.000 1.119 68 F CA -0.978 57.232 58.000 0.351 0.000 0.979 68 F CB 0.878 40.070 39.000 0.319 0.000 1.266 68 F HN 1.002 nan 8.300 nan 0.000 0.444 69 H N 1.923 121.229 119.070 0.393 0.000 2.707 69 H HA 0.391 4.948 4.556 0.001 0.000 0.359 69 H C -0.302 175.199 175.328 0.287 0.000 1.113 69 H CA 0.692 56.891 56.048 0.253 0.000 1.422 69 H CB 1.967 31.989 29.762 0.433 0.000 1.443 69 H HN 0.979 nan 8.280 nan 0.000 0.591 70 T N 1.166 115.438 114.554 -0.470 0.000 3.391 70 T HA 0.206 4.557 4.350 0.003 0.000 0.233 70 T C 0.186 174.604 174.700 -0.470 0.000 0.960 70 T CA 0.219 61.935 62.100 -0.640 0.000 1.342 70 T CB 0.367 68.763 68.868 -0.787 0.000 1.124 70 T HN 0.821 nan 8.240 nan 0.000 0.396 71 E N 0.062 120.188 120.200 -0.124 0.000 2.429 71 E HA 0.590 4.942 4.350 0.003 0.000 0.280 71 E C -0.080 176.608 176.600 0.147 0.000 1.068 71 E CA -0.951 55.533 56.400 0.140 0.000 0.837 71 E CB 1.011 30.842 29.700 0.217 0.000 1.357 71 E HN 0.686 nan 8.360 nan 0.000 0.455 72 A N 1.126 124.050 122.820 0.174 0.000 5.585 72 A HA -0.241 4.081 4.320 0.003 0.000 0.295 72 A C 0.683 178.311 177.584 0.074 0.000 1.985 72 A CA 1.050 53.145 52.037 0.097 0.000 0.716 72 A CB -1.963 17.050 19.000 0.023 0.000 1.237 72 A HN 0.840 nan 8.150 nan 0.000 0.371 73 S N 1.581 117.206 115.700 -0.125 0.000 2.526 73 S HA 0.380 4.852 4.470 0.003 0.000 0.247 73 S C 0.044 174.205 174.600 -0.731 0.000 1.076 73 S CA 0.477 58.378 58.200 -0.498 0.000 1.105 73 S CB -0.245 62.624 63.200 -0.552 0.000 0.793 73 S HN 0.499 nan 8.310 nan 0.000 0.458 74 E N 1.329 121.343 120.200 -0.310 0.000 2.212 74 E HA 0.806 5.157 4.350 0.003 0.000 0.270 74 E C -0.392 176.040 176.600 -0.281 0.000 0.956 74 E CA -0.598 55.535 56.400 -0.445 0.000 0.825 74 E CB 1.697 31.084 29.700 -0.522 0.000 1.167 74 E HN 0.328 nan 8.360 nan 0.000 0.400 75 A N 1.714 124.177 122.820 -0.594 0.000 2.612 75 A HA 0.512 4.834 4.320 0.003 0.000 0.293 75 A C -2.057 175.084 177.584 -0.738 0.000 1.075 75 A CA -0.655 51.029 52.037 -0.588 0.000 0.680 75 A CB 0.755 19.212 19.000 -0.904 0.000 1.279 75 A HN 0.527 nan 8.150 nan 0.000 0.411 76 Y N 0.322 120.199 120.300 -0.705 0.000 2.330 76 Y HA 0.514 5.065 4.550 0.002 0.000 0.336 76 Y C 0.560 175.970 175.900 -0.818 0.000 1.036 76 Y CA -0.130 57.517 58.100 -0.754 0.000 1.125 76 Y CB 2.022 39.945 38.460 -0.895 0.000 1.194 76 Y HN 0.778 nan 8.280 nan 0.000 0.469 77 V N 0.952 120.412 119.914 -0.756 0.000 2.864 77 V HA 0.768 4.890 4.120 0.003 0.000 0.314 77 V C -1.144 174.496 176.094 -0.757 0.000 1.073 77 V CA -1.283 60.633 62.300 -0.639 0.000 0.956 77 V CB 2.087 33.424 31.823 -0.811 0.000 1.023 77 V HN 0.556 nan 8.190 nan 0.000 0.435 78 F N 0.723 120.678 119.950 0.008 0.000 2.629 78 F HA 0.835 5.363 4.527 0.002 0.000 0.316 78 F C 0.164 176.199 175.800 0.391 0.000 1.081 78 F CA -0.632 57.557 58.000 0.315 0.000 0.954 78 F CB 2.376 41.516 39.000 0.234 0.000 1.337 78 F HN 0.719 nan 8.300 nan 0.000 0.474 79 S N 0.776 116.818 115.700 0.570 0.000 2.652 79 S HA 0.565 5.037 4.470 0.003 0.000 0.273 79 S C -0.123 174.618 174.600 0.234 0.000 1.172 79 S CA 0.109 58.478 58.200 0.281 0.000 1.009 79 S CB 0.649 63.885 63.200 0.060 0.000 1.094 79 S HN 1.651 nan 8.310 nan 0.000 0.471 80 G N 5.354 114.270 108.800 0.193 0.000 2.611 80 G HA2 -0.362 3.599 3.960 0.003 0.000 0.301 80 G HA3 -0.362 3.599 3.960 0.003 0.000 0.301 80 G C 0.352 175.363 174.900 0.185 0.000 1.233 80 G CA 0.709 45.908 45.100 0.165 0.000 0.993 80 G HN 1.508 nan 8.290 nan 0.000 0.553 81 N N 0.178 118.961 118.700 0.138 0.000 2.322 81 N HA 0.320 5.062 4.740 0.003 0.000 0.216 81 N C 0.322 175.757 175.510 -0.124 0.000 1.144 81 N CA 0.162 53.230 53.050 0.031 0.000 0.830 81 N CB 0.047 38.505 38.487 -0.048 0.000 1.034 81 N HN 0.724 nan 8.380 nan 0.000 0.484 82 H N -0.621 118.572 119.070 0.205 0.000 2.529 82 H HA 0.546 5.103 4.556 0.003 0.000 0.348 82 H C -0.955 174.623 175.328 0.417 0.000 1.152 82 H CA -0.673 55.507 56.048 0.221 0.000 1.202 82 H CB 2.034 31.802 29.762 0.010 0.000 1.562 82 H HN 0.059 nan 8.280 nan 0.000 0.515 83 S N 0.942 116.909 115.700 0.445 0.000 2.569 83 S HA 0.874 5.346 4.470 0.003 0.000 0.280 83 S C -1.570 173.052 174.600 0.036 0.000 1.111 83 S CA -0.287 57.963 58.200 0.083 0.000 0.887 83 S CB 1.059 64.198 63.200 -0.101 0.000 1.095 83 S HN 0.854 nan 8.310 nan 0.000 0.476 84 A N 2.245 124.801 122.820 -0.440 0.000 2.547 84 A HA 0.656 4.978 4.320 0.003 0.000 0.297 84 A C -2.116 175.207 177.584 -0.436 0.000 1.056 84 A CA -0.480 51.313 52.037 -0.408 0.000 0.688 84 A CB 1.061 19.690 19.000 -0.618 0.000 1.282 84 A HN 0.844 nan 8.150 nan 0.000 0.400 85 Y N 2.847 122.836 120.300 -0.519 0.000 2.320 85 Y HA 0.691 5.242 4.550 0.002 0.000 0.334 85 Y C -0.056 175.504 175.900 -0.566 0.000 1.055 85 Y CA -1.065 56.559 58.100 -0.793 0.000 1.143 85 Y CB 0.910 38.874 38.460 -0.828 0.000 1.193 85 Y HN 0.756 nan 8.280 nan 0.000 0.477 86 I N 2.426 122.434 120.570 -0.936 0.000 2.969 86 I HA 0.526 4.698 4.170 0.003 0.000 0.307 86 I C -1.562 174.143 176.117 -0.688 0.000 1.149 86 I CA -1.012 59.881 61.300 -0.678 0.000 1.008 86 I CB 2.597 40.277 38.000 -0.534 0.000 1.232 86 I HN 0.413 nan 8.210 nan 0.000 0.435 87 D N 3.320 123.443 120.400 -0.461 0.000 2.414 87 D HA 0.237 4.879 4.640 0.003 0.000 0.232 87 D C -0.227 175.917 176.300 -0.260 0.000 1.070 87 D CA -0.403 53.345 54.000 -0.420 0.000 0.839 87 D CB 1.212 41.811 40.800 -0.335 0.000 1.079 87 D HN 0.665 nan 8.370 nan 0.000 0.521 88 Y N 2.664 122.869 120.300 -0.158 0.000 2.490 88 Y HA 0.445 4.996 4.550 0.002 0.000 0.281 88 Y C 1.151 177.123 175.900 0.121 0.000 1.174 88 Y CA -0.293 57.807 58.100 0.001 0.000 1.295 88 Y CB -0.600 37.858 38.460 -0.003 0.000 1.062 88 Y HN 0.417 nan 8.280 nan 0.000 0.522 89 A N 2.659 125.348 122.820 -0.219 0.000 1.670 89 A HA -0.198 4.124 4.320 0.003 0.000 0.227 89 A C -1.417 176.228 177.584 0.100 0.000 1.213 89 A CA 0.516 52.499 52.037 -0.091 0.000 0.731 89 A CB -0.800 18.172 19.000 -0.046 0.000 1.183 89 A HN 0.538 nan 8.150 nan 0.000 0.254 90 P HA 0.008 nan 4.420 nan 0.000 0.227 90 P C 1.227 178.632 177.300 0.175 0.000 1.161 90 P CA 1.489 64.777 63.100 0.313 0.000 0.788 90 P CB -0.039 31.932 31.700 0.452 0.000 0.822 91 G N 0.152 109.017 108.800 0.109 0.000 3.332 91 G HA2 -0.004 3.957 3.960 0.003 0.000 0.242 91 G HA3 -0.004 3.957 3.960 0.003 0.000 0.242 91 G C 0.158 175.091 174.900 0.054 0.000 1.276 91 G CA -0.064 45.080 45.100 0.073 0.000 0.988 91 G HN 0.082 nan 8.290 nan 0.000 0.517 92 T N 1.639 116.232 114.554 0.066 0.000 3.107 92 T HA -0.227 4.125 4.350 0.003 0.000 0.431 92 T C 1.271 175.988 174.700 0.028 0.000 0.773 92 T CA 1.120 63.250 62.100 0.049 0.000 2.334 92 T CB -1.599 67.293 68.868 0.040 0.000 1.592 92 T HN 0.829 nan 8.240 nan 0.000 0.542 93 T N -0.017 114.547 114.554 0.018 0.000 2.788 93 T HA 0.279 4.630 4.350 0.003 0.000 0.287 93 T C 0.416 175.122 174.700 0.008 0.000 1.007 93 T CA -1.092 61.011 62.100 0.005 0.000 1.005 93 T CB 0.680 69.544 68.868 -0.007 0.000 1.012 93 T HN 0.366 nan 8.240 nan 0.000 0.530 94 N N 2.819 121.521 118.700 0.003 0.000 2.468 94 N HA 0.047 4.789 4.740 0.003 0.000 0.265 94 N C 0.054 175.567 175.510 0.005 0.000 1.199 94 N CA -0.107 52.949 53.050 0.009 0.000 0.928 94 N CB 0.435 38.925 38.487 0.004 0.000 1.059 94 N HN 0.782 nan 8.380 nan 0.000 0.467 95 D N 1.170 121.593 120.400 0.037 0.000 2.423 95 D HA 0.059 4.701 4.640 0.003 0.000 0.238 95 D C 0.061 176.360 176.300 -0.003 0.000 1.142 95 D CA 0.268 54.294 54.000 0.044 0.000 0.884 95 D CB 1.072 41.979 40.800 0.177 0.000 1.199 95 D HN 0.522 nan 8.370 nan 0.000 0.438 96 K N 0.356 120.720 120.400 -0.062 0.000 2.536 96 K HA 0.506 4.828 4.320 0.003 0.000 0.269 96 K C -0.787 175.728 176.600 -0.141 0.000 0.965 96 K CA -1.006 55.233 56.287 -0.080 0.000 0.860 96 K CB 1.335 33.791 32.500 -0.074 0.000 1.423 96 K HN 0.345 nan 8.250 nan 0.000 0.438 97 I N 3.786 124.284 120.570 -0.121 0.000 2.337 97 I HA 0.059 4.231 4.170 0.003 0.000 0.291 97 I C 1.150 177.181 176.117 -0.143 0.000 1.046 97 I CA -0.626 60.578 61.300 -0.159 0.000 1.324 97 I CB 0.641 38.581 38.000 -0.101 0.000 1.409 97 I HN 0.567 nan 8.210 nan 0.000 0.494 98 L N 6.750 127.854 121.223 -0.198 0.000 2.044 98 L HA 0.057 4.398 4.340 0.003 0.000 0.205 98 L C 0.344 177.181 176.870 -0.056 0.000 1.075 98 L CA 0.967 55.730 54.840 -0.129 0.000 0.747 98 L CB -0.305 41.652 42.059 -0.171 0.000 0.903 98 L HN 0.354 nan 8.230 nan 0.000 0.435 99 V N -0.825 119.057 119.914 -0.053 0.000 2.760 99 V HA 0.806 4.928 4.120 0.003 0.000 0.309 99 V C 0.143 176.215 176.094 -0.037 0.000 1.077 99 V CA -0.333 61.953 62.300 -0.024 0.000 0.910 99 V CB 1.169 32.992 31.823 -0.000 0.000 1.008 99 V HN 0.485 nan 8.190 nan 0.000 0.424 100 G N 5.674 114.468 108.800 -0.009 0.000 2.582 100 G HA2 -0.023 3.939 3.960 0.003 0.000 0.222 100 G HA3 -0.023 3.939 3.960 0.003 0.000 0.222 100 G C -3.143 171.791 174.900 0.055 0.000 1.311 100 G CA -0.700 44.420 45.100 0.034 0.000 0.915 100 G HN 0.703 nan 8.290 nan 0.000 0.528 101 P HA 0.474 nan 4.420 nan 0.000 0.271 101 P C 0.315 177.726 177.300 0.186 0.000 1.216 101 P CA 0.754 63.994 63.100 0.234 0.000 0.776 101 P CB 1.151 33.014 31.700 0.271 0.000 0.881 102 T N -1.955 112.730 114.554 0.218 0.000 2.838 102 T HA 0.617 4.969 4.350 0.003 0.000 0.292 102 T C -0.030 174.765 174.700 0.157 0.000 1.113 102 T CA -0.725 61.470 62.100 0.159 0.000 1.008 102 T CB 0.849 69.747 68.868 0.050 0.000 1.259 102 T HN 0.428 nan 8.240 nan 0.000 0.520 103 T N -0.676 113.879 114.554 0.002 0.000 2.813 103 T HA 0.387 4.739 4.350 0.003 0.000 0.297 103 T C 1.628 176.334 174.700 0.011 0.000 1.036 103 T CA -0.704 61.298 62.100 -0.163 0.000 1.044 103 T CB -0.033 68.740 68.868 -0.159 0.000 0.993 103 T HN 0.556 nan 8.240 nan 0.000 0.535 104 I N 1.199 121.816 120.570 0.079 0.000 2.163 104 I HA -0.156 4.016 4.170 0.003 0.000 0.243 104 I C 3.034 179.273 176.117 0.204 0.000 1.085 104 I CA 1.753 63.207 61.300 0.256 0.000 1.347 104 I CB -0.902 37.282 38.000 0.306 0.000 1.044 104 I HN 0.888 nan 8.210 nan 0.000 0.408 105 A N 0.319 123.208 122.820 0.115 0.000 1.940 105 A HA -0.241 4.081 4.320 0.003 0.000 0.219 105 A C 2.186 179.799 177.584 0.048 0.000 1.176 105 A CA 1.812 53.902 52.037 0.089 0.000 0.631 105 A CB -0.581 18.450 19.000 0.052 0.000 0.814 105 A HN 0.477 nan 8.150 nan 0.000 0.446 106 E N -1.442 118.767 120.200 0.015 0.000 2.047 106 E HA -0.198 4.154 4.350 0.003 0.000 0.191 106 E C 1.991 178.545 176.600 -0.077 0.000 0.987 106 E CA 1.457 57.846 56.400 -0.019 0.000 0.799 106 E CB -0.239 29.453 29.700 -0.013 0.000 0.752 106 E HN 0.589 nan 8.360 nan 0.000 0.449 107 M N -0.128 119.395 119.600 -0.129 0.000 2.159 107 M HA -0.097 4.385 4.480 0.003 0.000 0.263 107 M C -0.206 175.682 176.300 -0.686 0.000 1.063 107 M CA 1.561 56.610 55.300 -0.420 0.000 1.110 107 M CB 0.326 32.612 32.600 -0.523 0.000 1.374 107 M HN -0.075 nan 8.290 nan 0.000 0.411 108 F N -1.430 118.518 119.950 -0.003 0.000 2.809 108 F HA 0.381 4.909 4.527 0.003 0.000 0.369 108 F C -2.039 173.748 175.800 -0.021 0.000 1.225 108 F CA -2.174 55.807 58.000 -0.031 0.000 1.201 108 F CB 0.329 39.299 39.000 -0.050 0.000 1.527 108 F HN -0.045 nan 8.300 nan 0.000 0.565 109 P HA -0.236 nan 4.420 nan 0.000 0.218 109 P C 1.907 179.238 177.300 0.053 0.000 1.146 109 P CA 1.444 64.576 63.100 0.055 0.000 0.820 109 P CB 0.098 31.811 31.700 0.021 0.000 0.778 110 V N -3.943 116.002 119.914 0.053 0.000 2.913 110 V HA -0.133 3.989 4.120 0.003 0.000 0.260 110 V C 1.794 177.892 176.094 0.007 0.000 1.098 110 V CA 1.508 63.812 62.300 0.007 0.000 1.121 110 V CB -1.521 30.280 31.823 -0.036 0.000 0.714 110 V HN 0.071 nan 8.190 nan 0.000 0.487 111 L N 0.397 121.649 121.223 0.048 0.000 2.554 111 L HA 0.191 4.532 4.340 0.003 0.000 0.226 111 L C 1.124 178.051 176.870 0.096 0.000 1.137 111 L CA 0.080 54.963 54.840 0.071 0.000 0.863 111 L CB -0.707 41.413 42.059 0.102 0.000 0.985 111 L HN 0.345 nan 8.230 nan 0.000 0.451 112 N N 1.820 120.562 118.700 0.070 0.000 2.412 112 N HA -0.115 4.627 4.740 0.003 0.000 0.258 112 N C 0.363 175.900 175.510 0.045 0.000 1.236 112 N CA 0.779 53.861 53.050 0.054 0.000 0.882 112 N CB -0.080 38.429 38.487 0.037 0.000 1.066 112 N HN 0.202 nan 8.380 nan 0.000 0.465 113 N N -0.859 117.865 118.700 0.040 0.000 2.800 113 N HA -0.226 4.516 4.740 0.003 0.000 0.250 113 N C -0.687 174.842 175.510 0.032 0.000 1.078 113 N CA 1.184 54.251 53.050 0.028 0.000 0.804 113 N CB -1.161 37.337 38.487 0.018 0.000 1.135 113 N HN 0.763 nan 8.380 nan 0.000 0.565 114 T N -3.322 111.267 114.554 0.059 0.000 2.937 114 T HA 0.552 4.903 4.350 0.003 0.000 0.283 114 T C 1.678 176.388 174.700 0.016 0.000 1.012 114 T CA -0.326 61.819 62.100 0.075 0.000 0.997 114 T CB 1.656 70.650 68.868 0.209 0.000 1.136 114 T HN 0.170 nan 8.240 nan 0.000 0.551 115 V N -1.524 118.333 119.914 -0.096 0.000 2.913 115 V HA 0.047 4.169 4.120 0.003 0.000 0.260 115 V C 1.882 177.798 176.094 -0.297 0.000 1.098 115 V CA 1.101 63.261 62.300 -0.235 0.000 1.121 115 V CB -1.654 29.953 31.823 -0.360 0.000 0.714 115 V HN 0.770 nan 8.190 nan 0.000 0.487 116 F N 1.359 121.289 119.950 -0.034 0.000 2.456 116 F HA 0.105 4.634 4.527 0.003 0.000 0.298 116 F C 2.457 178.248 175.800 -0.016 0.000 1.104 116 F CA 1.351 59.322 58.000 -0.048 0.000 1.435 116 F CB -0.380 38.563 39.000 -0.094 0.000 1.078 116 F HN 0.264 nan 8.300 nan 0.000 0.546 117 E N 0.760 121.045 120.200 0.141 0.000 2.058 117 E HA -0.229 4.123 4.350 0.003 0.000 0.194 117 E C 1.320 177.966 176.600 0.077 0.000 0.997 117 E CA 1.888 58.354 56.400 0.109 0.000 0.801 117 E CB -0.078 29.666 29.700 0.072 0.000 0.746 117 E HN 0.247 nan 8.360 nan 0.000 0.450 118 D N -0.208 120.218 120.400 0.043 0.000 2.289 118 D HA 0.012 4.654 4.640 0.003 0.000 0.207 118 D C 0.224 176.557 176.300 0.054 0.000 0.966 118 D CA 1.062 55.082 54.000 0.034 0.000 0.868 118 D CB 0.587 41.395 40.800 0.014 0.000 0.943 118 D HN 0.192 nan 8.370 nan 0.000 0.514 119 S N -0.991 114.743 115.700 0.058 0.000 2.680 119 S HA 0.372 4.844 4.470 0.003 0.000 0.284 119 S C -1.418 173.204 174.600 0.037 0.000 1.055 119 S CA -1.014 57.230 58.200 0.073 0.000 0.849 119 S CB 0.418 63.659 63.200 0.068 0.000 1.068 119 S HN -0.007 nan 8.310 nan 0.000 0.453 120 I N 2.243 122.821 120.570 0.013 0.000 2.433 120 I HA 0.377 4.549 4.170 0.003 0.000 0.292 120 I C 0.239 176.387 176.117 0.052 0.000 1.001 120 I CA -0.891 60.411 61.300 0.003 0.000 1.119 120 I CB 1.771 39.663 38.000 -0.181 0.000 1.289 120 I HN 0.688 nan 8.210 nan 0.000 0.438 121 D N 2.977 123.444 120.400 0.111 0.000 2.078 121 D HA -0.077 4.565 4.640 0.003 0.000 0.193 121 D C 0.724 177.144 176.300 0.199 0.000 0.990 121 D CA 1.609 55.699 54.000 0.150 0.000 0.827 121 D CB 0.227 41.126 40.800 0.166 0.000 0.975 121 D HN 0.671 nan 8.370 nan 0.000 0.451 122 S N -1.967 113.899 115.700 0.277 0.000 2.636 122 S HA 0.779 5.251 4.470 0.003 0.000 0.268 122 S C -1.446 173.428 174.600 0.457 0.000 1.159 122 S CA -0.483 57.926 58.200 0.348 0.000 0.815 122 S CB 2.275 65.672 63.200 0.330 0.000 1.130 122 S HN 0.320 nan 8.310 nan 0.000 0.471 123 A N 0.475 123.601 122.820 0.510 0.000 2.599 123 A HA 0.808 5.130 4.320 0.003 0.000 0.294 123 A C -1.471 176.445 177.584 0.554 0.000 1.055 123 A CA -0.789 51.504 52.037 0.427 0.000 0.683 123 A CB 0.778 19.924 19.000 0.242 0.000 1.278 123 A HN 2.096 nan 8.150 nan 0.000 0.412 124 F N -0.389 119.746 119.950 0.309 0.000 2.608 124 F HA 0.856 5.383 4.527 0.000 0.000 0.309 124 F C -0.487 175.448 175.800 0.224 0.000 1.103 124 F CA -1.047 57.143 58.000 0.317 0.000 0.954 124 F CB 1.362 40.515 39.000 0.256 0.000 1.267 124 F HN 0.621 nan 8.300 nan 0.000 0.444 125 R N 2.593 123.401 120.500 0.513 0.000 2.458 125 R HA 0.291 4.632 4.340 0.003 0.000 0.303 125 R C -0.023 176.574 176.300 0.496 0.000 1.013 125 R CA 0.378 56.731 56.100 0.422 0.000 1.026 125 R CB 0.348 31.014 30.300 0.610 0.000 0.948 125 R HN 0.850 nan 8.270 nan 0.000 0.417 126 S N 1.714 117.608 115.700 0.322 0.000 2.614 126 S HA 0.070 4.541 4.470 0.003 0.000 0.265 126 S C 1.073 175.999 174.600 0.544 0.000 1.303 126 S CA -0.016 58.489 58.200 0.510 0.000 1.000 126 S CB 0.753 64.121 63.200 0.280 0.000 0.935 126 S HN 0.772 nan 8.310 nan 0.000 0.551 127 T N 0.557 115.493 114.554 0.636 0.000 3.067 127 T HA 0.120 4.472 4.350 0.003 0.000 0.261 127 T C 0.692 175.528 174.700 0.226 0.000 1.110 127 T CA 0.418 62.718 62.100 0.334 0.000 1.113 127 T CB -0.205 68.753 68.868 0.150 0.000 0.917 127 T HN 0.564 nan 8.240 nan 0.000 0.499 128 K N 1.557 122.097 120.400 0.233 0.000 2.297 128 K HA 0.421 4.743 4.320 0.003 0.000 0.286 128 K C 1.465 178.112 176.600 0.078 0.000 1.053 128 K CA 0.267 56.631 56.287 0.128 0.000 0.940 128 K CB 0.072 32.640 32.500 0.112 0.000 1.019 128 K HN 0.247 nan 8.250 nan 0.000 0.475 129 G N 4.350 113.178 108.800 0.047 0.000 2.698 129 G HA2 -0.366 3.596 3.960 0.003 0.000 0.346 129 G HA3 -0.366 3.596 3.960 0.003 0.000 0.346 129 G C -0.000 174.888 174.900 -0.020 0.000 1.287 129 G CA 0.731 45.830 45.100 -0.001 0.000 0.990 129 G HN 0.741 nan 8.290 nan 0.000 0.545 130 K N 1.491 121.806 120.400 -0.141 0.000 2.726 130 K HA 0.270 4.592 4.320 0.003 0.000 0.209 130 K C 0.225 176.706 176.600 -0.199 0.000 1.082 130 K CA -0.128 55.974 56.287 -0.307 0.000 1.081 130 K CB 0.979 32.964 32.500 -0.859 0.000 0.830 130 K HN 0.597 nan 8.250 nan 0.000 0.470 131 E N 1.345 121.481 120.200 -0.107 0.000 2.366 131 E HA 0.233 4.585 4.350 0.003 0.000 0.266 131 E C -0.689 175.786 176.600 -0.208 0.000 1.051 131 E CA -0.213 56.069 56.400 -0.195 0.000 0.884 131 E CB 1.423 30.992 29.700 -0.218 0.000 1.006 131 E HN -0.142 nan 8.360 nan 0.000 0.417 132 V N 3.376 123.029 119.914 -0.435 0.000 2.760 132 V HA 0.198 4.320 4.120 0.003 0.000 0.309 132 V C -1.342 174.264 176.094 -0.814 0.000 1.077 132 V CA -0.861 61.084 62.300 -0.592 0.000 0.910 132 V CB 1.247 32.552 31.823 -0.863 0.000 1.008 132 V HN 0.576 nan 8.190 nan 0.000 0.424 133 Y N 4.530 124.373 120.300 -0.762 0.000 2.350 133 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 133 Y C -0.145 175.260 175.900 -0.825 0.000 1.006 133 Y CA -0.505 57.085 58.100 -0.850 0.000 1.166 133 Y CB 1.113 38.879 38.460 -1.158 0.000 1.168 133 Y HN 0.344 nan 8.280 nan 0.000 0.502 134 L N 4.823 125.639 121.223 -0.678 0.000 2.317 134 L HA 0.503 4.844 4.340 0.003 0.000 0.281 134 L C -0.972 175.662 176.870 -0.394 0.000 1.024 134 L CA -1.185 53.365 54.840 -0.483 0.000 0.810 134 L CB 0.595 42.292 42.059 -0.603 0.000 1.240 134 L HN 0.392 nan 8.230 nan 0.000 0.427 135 F N 2.546 122.652 119.950 0.260 0.000 2.520 135 F HA 0.680 5.207 4.527 0.001 0.000 0.322 135 F C 0.024 175.957 175.800 0.221 0.000 1.103 135 F CA -0.864 57.320 58.000 0.307 0.000 0.926 135 F CB 1.965 41.084 39.000 0.199 0.000 1.154 135 F HN 0.230 nan 8.300 nan 0.000 0.453 136 K N 2.148 122.688 120.400 0.233 0.000 2.615 136 K HA 0.628 4.950 4.320 0.003 0.000 0.249 136 K C 0.056 176.623 176.600 -0.054 0.000 0.977 136 K CA 0.310 56.562 56.287 -0.059 0.000 0.833 136 K CB 1.224 33.417 32.500 -0.512 0.000 1.208 136 K HN 0.856 nan 8.250 nan 0.000 0.443 137 G N 3.842 112.650 108.800 0.013 0.000 2.574 137 G HA2 -0.384 3.578 3.960 0.003 0.000 0.286 137 G HA3 -0.384 3.578 3.960 0.003 0.000 0.286 137 G C 0.121 175.069 174.900 0.081 0.000 1.212 137 G CA 0.440 45.551 45.100 0.018 0.000 0.979 137 G HN 0.950 nan 8.290 nan 0.000 0.557 138 N N 1.123 119.865 118.700 0.071 0.000 2.362 138 N HA 0.153 4.895 4.740 0.003 0.000 0.204 138 N C 0.192 175.814 175.510 0.187 0.000 1.166 138 N CA 0.608 53.734 53.050 0.126 0.000 0.831 138 N CB 0.323 38.864 38.487 0.089 0.000 1.008 138 N HN 0.552 nan 8.380 nan 0.000 0.472 139 K N 0.646 121.150 120.400 0.174 0.000 2.267 139 K HA 0.340 4.662 4.320 0.003 0.000 0.246 139 K C -0.771 176.058 176.600 0.382 0.000 0.954 139 K CA -0.700 55.703 56.287 0.193 0.000 0.824 139 K CB 1.723 34.231 32.500 0.013 0.000 1.167 139 K HN 0.284 nan 8.250 nan 0.000 0.431 140 Y N -2.468 117.992 120.300 0.266 0.000 2.588 140 Y HA 0.777 5.329 4.550 0.003 0.000 0.343 140 Y C -1.349 174.586 175.900 0.058 0.000 1.065 140 Y CA -1.223 56.950 58.100 0.121 0.000 1.038 140 Y CB 1.524 39.951 38.460 -0.055 0.000 1.297 140 Y HN 0.242 nan 8.280 nan 0.000 0.467 141 V N 2.467 122.217 119.914 -0.274 0.000 3.120 141 V HA 0.603 4.725 4.120 0.003 0.000 0.303 141 V C -1.376 174.444 176.094 -0.457 0.000 1.238 141 V CA -1.072 60.941 62.300 -0.478 0.000 1.008 141 V CB 2.490 33.927 31.823 -0.644 0.000 1.064 141 V HN 0.931 nan 8.190 nan 0.000 0.434 142 R N 3.897 124.133 120.500 -0.439 0.000 2.428 142 R HA 0.734 5.076 4.340 0.003 0.000 0.294 142 R C -0.675 175.323 176.300 -0.504 0.000 1.000 142 R CA -0.286 55.474 56.100 -0.568 0.000 0.960 142 R CB 1.836 31.803 30.300 -0.554 0.000 1.076 142 R HN 0.691 nan 8.270 nan 0.000 0.475 143 I N 0.764 121.015 120.570 -0.532 0.000 2.619 143 I HA 0.500 4.671 4.170 0.003 0.000 0.292 143 I C -1.037 174.875 176.117 -0.341 0.000 1.100 143 I CA -0.776 60.265 61.300 -0.431 0.000 1.043 143 I CB 1.864 39.550 38.000 -0.523 0.000 1.239 143 I HN 0.768 nan 8.210 nan 0.000 0.420 144 A N 6.040 128.713 122.820 -0.245 0.000 2.309 144 A HA 0.262 4.583 4.320 0.003 0.000 0.290 144 A C 0.045 177.551 177.584 -0.130 0.000 1.206 144 A CA -0.330 51.576 52.037 -0.218 0.000 0.850 144 A CB -0.040 18.840 19.000 -0.199 0.000 1.118 144 A HN 0.895 nan 8.150 nan 0.000 0.523 145 Y N 1.707 121.989 120.300 -0.031 0.000 2.516 145 Y HA -0.059 4.493 4.550 0.003 0.000 0.291 145 Y C 1.466 177.429 175.900 0.107 0.000 1.131 145 Y CA 0.813 58.973 58.100 0.100 0.000 1.281 145 Y CB -0.140 38.484 38.460 0.274 0.000 1.013 145 Y HN 0.602 nan 8.280 nan 0.000 0.554 146 D N 0.928 121.213 120.400 -0.193 0.000 2.120 146 D HA -0.168 4.474 4.640 0.003 0.000 0.202 146 D C 1.913 178.201 176.300 -0.019 0.000 0.972 146 D CA 1.608 55.570 54.000 -0.064 0.000 0.837 146 D CB -0.902 39.788 40.800 -0.183 0.000 0.989 146 D HN 0.458 nan 8.370 nan 0.000 0.469 147 S N -0.480 115.185 115.700 -0.059 0.000 2.501 147 S HA 0.071 4.543 4.470 0.003 0.000 0.220 147 S C 0.940 175.539 174.600 -0.002 0.000 0.997 147 S CA 0.128 58.307 58.200 -0.035 0.000 0.919 147 S CB -0.295 62.869 63.200 -0.060 0.000 0.778 147 S HN 0.308 nan 8.310 nan 0.000 0.523 148 K N -0.287 120.131 120.400 0.031 0.000 3.341 148 K HA -0.126 4.196 4.320 0.003 0.000 0.305 148 K C -0.795 175.814 176.600 0.014 0.000 1.270 148 K CA 0.835 57.183 56.287 0.101 0.000 0.897 148 K CB -1.269 31.332 32.500 0.168 0.000 1.264 148 K HN 0.438 nan 8.250 nan 0.000 0.468 149 Q N 0.658 120.428 119.800 -0.050 0.000 2.235 149 Q HA 0.378 4.720 4.340 0.003 0.000 0.250 149 Q C 0.486 176.402 176.000 -0.140 0.000 0.909 149 Q CA -0.328 55.426 55.803 -0.081 0.000 0.910 149 Q CB 0.947 29.640 28.738 -0.075 0.000 1.223 149 Q HN 0.235 nan 8.270 nan 0.000 0.432 150 L N 1.071 122.201 121.223 -0.154 0.000 2.439 150 L HA 0.252 4.594 4.340 0.003 0.000 0.269 150 L C -0.104 176.655 176.870 -0.185 0.000 1.179 150 L CA -0.494 54.219 54.840 -0.211 0.000 0.828 150 L CB 0.544 42.478 42.059 -0.208 0.000 1.106 150 L HN 0.205 nan 8.230 nan 0.000 0.467 151 V N 2.349 122.132 119.914 -0.219 0.000 2.326 151 V HA 0.727 4.849 4.120 0.003 0.000 0.281 151 V C 0.465 176.454 176.094 -0.176 0.000 1.015 151 V CA -0.079 62.112 62.300 -0.182 0.000 0.823 151 V CB 0.553 32.260 31.823 -0.193 0.000 1.009 151 V HN 1.076 nan 8.190 nan 0.000 0.436 152 G N 5.100 113.818 108.800 -0.136 0.000 2.757 152 G HA2 -0.168 3.794 3.960 0.003 0.000 0.638 152 G HA3 -0.168 3.794 3.960 0.003 0.000 0.638 152 G C -0.612 174.201 174.900 -0.146 0.000 1.344 152 G CA -0.720 44.306 45.100 -0.124 0.000 0.855 152 G HN 0.619 nan 8.290 nan 0.000 0.537 153 N N -0.753 117.865 118.700 -0.136 0.000 2.445 153 N HA 0.452 5.194 4.740 0.003 0.000 0.264 153 N C 0.721 176.103 175.510 -0.213 0.000 1.227 153 N CA -0.404 52.561 53.050 -0.141 0.000 0.963 153 N CB 0.651 39.077 38.487 -0.102 0.000 1.188 153 N HN 0.563 nan 8.380 nan 0.000 0.491 154 I N 1.796 122.266 120.570 -0.166 0.000 2.452 154 I HA 0.083 4.255 4.170 0.003 0.000 0.287 154 I C 0.756 176.757 176.117 -0.194 0.000 1.079 154 I CA 0.301 61.501 61.300 -0.166 0.000 1.387 154 I CB 0.217 38.224 38.000 0.011 0.000 1.404 154 I HN 0.179 nan 8.210 nan 0.000 0.522 155 R N 4.623 124.901 120.500 -0.371 0.000 2.892 155 R HA 0.442 4.784 4.340 0.003 0.000 0.265 155 R C -0.657 175.615 176.300 -0.046 0.000 1.025 155 R CA -1.171 54.790 56.100 -0.232 0.000 0.982 155 R CB 1.111 31.258 30.300 -0.256 0.000 1.185 155 R HN 0.466 nan 8.270 nan 0.000 0.484 156 N N 1.168 119.929 118.700 0.101 0.000 2.492 156 N HA 0.035 4.776 4.740 0.003 0.000 0.260 156 N C 1.228 176.997 175.510 0.431 0.000 1.215 156 N CA 0.179 53.359 53.050 0.216 0.000 0.923 156 N CB 0.774 39.352 38.487 0.152 0.000 1.092 156 N HN 0.517 nan 8.380 nan 0.000 0.448 157 I N 1.016 121.881 120.570 0.491 0.000 2.163 157 I HA -0.237 3.935 4.170 0.003 0.000 0.243 157 I C 2.324 178.676 176.117 0.393 0.000 1.085 157 I CA 1.528 63.155 61.300 0.545 0.000 1.347 157 I CB -0.470 37.761 38.000 0.386 0.000 1.044 157 I HN 0.662 nan 8.210 nan 0.000 0.408 158 G N 0.221 109.178 108.800 0.262 0.000 2.450 158 G HA2 -0.242 3.719 3.960 0.003 0.000 0.220 158 G HA3 -0.242 3.719 3.960 0.003 0.000 0.220 158 G C 1.265 176.273 174.900 0.180 0.000 1.130 158 G CA 1.041 46.255 45.100 0.191 0.000 0.760 158 G HN 0.312 nan 8.290 nan 0.000 0.557 159 D N 0.321 120.840 120.400 0.197 0.000 2.137 159 D HA -0.009 4.632 4.640 0.003 0.000 0.202 159 D C 2.661 179.048 176.300 0.145 0.000 0.970 159 D CA 1.192 55.282 54.000 0.151 0.000 0.837 159 D CB -0.557 40.322 40.800 0.131 0.000 0.981 159 D HN 0.311 nan 8.370 nan 0.000 0.475 160 G N -0.928 108.020 108.800 0.247 0.000 2.551 160 G HA2 -0.056 3.905 3.960 0.003 0.000 0.216 160 G HA3 -0.056 3.905 3.960 0.003 0.000 0.216 160 G C 0.211 174.881 174.900 -0.383 0.000 1.137 160 G CA 0.007 45.133 45.100 0.043 0.000 0.798 160 G HN 0.117 nan 8.290 nan 0.000 0.536 161 F N 0.350 120.315 119.950 0.025 0.000 2.564 161 F HA 0.368 4.897 4.527 0.002 0.000 0.361 161 F C -1.786 174.020 175.800 0.009 0.000 1.161 161 F CA -2.176 55.810 58.000 -0.024 0.000 1.198 161 F CB 2.329 41.277 39.000 -0.088 0.000 1.424 161 F HN -0.100 nan 8.300 nan 0.000 0.517 162 P HA -0.224 nan 4.420 nan 0.000 0.216 162 P C 1.928 179.280 177.300 0.087 0.000 1.153 162 P CA 1.458 64.613 63.100 0.091 0.000 0.858 162 P CB 0.030 31.762 31.700 0.052 0.000 0.789 163 V N -3.514 116.452 119.914 0.086 0.000 2.720 163 V HA -0.149 3.973 4.120 0.003 0.000 0.256 163 V C 1.980 178.107 176.094 0.056 0.000 1.082 163 V CA 1.576 63.910 62.300 0.055 0.000 1.101 163 V CB -1.643 30.200 31.823 0.033 0.000 0.693 163 V HN 0.049 nan 8.190 nan 0.000 0.479 164 L N 0.150 121.423 121.223 0.083 0.000 2.446 164 L HA 0.198 4.539 4.340 0.003 0.000 0.219 164 L C 1.129 178.061 176.870 0.103 0.000 1.116 164 L CA 0.152 55.040 54.840 0.080 0.000 0.844 164 L CB -0.550 41.529 42.059 0.034 0.000 0.970 164 L HN 0.368 nan 8.230 nan 0.000 0.457 165 N N 0.857 119.616 118.700 0.097 0.000 2.412 165 N HA 0.090 4.832 4.740 0.003 0.000 0.258 165 N C 1.111 176.656 175.510 0.058 0.000 1.236 165 N CA 1.329 54.428 53.050 0.082 0.000 0.882 165 N CB 0.696 39.228 38.487 0.074 0.000 1.066 165 N HN 0.290 nan 8.380 nan 0.000 0.465 166 G N 1.277 110.105 108.800 0.047 0.000 2.184 166 G HA2 -0.293 3.668 3.960 0.003 0.000 0.264 166 G HA3 -0.293 3.668 3.960 0.003 0.000 0.264 166 G C 0.387 175.295 174.900 0.015 0.000 0.975 166 G CA 0.984 46.100 45.100 0.026 0.000 0.642 166 G HN 0.951 nan 8.290 nan 0.000 0.536 167 T N -2.517 112.056 114.554 0.032 0.000 2.884 167 T HA 0.622 4.974 4.350 0.003 0.000 0.277 167 T C 1.315 175.975 174.700 -0.067 0.000 0.976 167 T CA 0.497 62.602 62.100 0.009 0.000 0.956 167 T CB 1.686 70.626 68.868 0.121 0.000 1.113 167 T HN 0.359 nan 8.240 nan 0.000 0.554 168 E N -0.074 119.987 120.200 -0.232 0.000 2.478 168 E HA -0.069 4.283 4.350 0.003 0.000 0.198 168 E C 0.763 177.130 176.600 -0.388 0.000 1.046 168 E CA 0.750 56.948 56.400 -0.337 0.000 0.870 168 E CB -0.360 29.093 29.700 -0.412 0.000 0.818 168 E HN 0.711 nan 8.360 nan 0.000 0.527 169 F N 1.595 121.497 119.950 -0.080 0.000 2.615 169 F HA 0.141 4.671 4.527 0.005 0.000 0.297 169 F C 2.378 178.131 175.800 -0.078 0.000 1.124 169 F CA 0.726 58.657 58.000 -0.115 0.000 1.451 169 F CB -0.162 38.727 39.000 -0.184 0.000 1.103 169 F HN 0.106 nan 8.300 nan 0.000 0.569 170 E N 0.663 120.930 120.200 0.111 0.000 2.085 170 E HA -0.227 4.125 4.350 0.003 0.000 0.194 170 E C 1.939 178.593 176.600 0.091 0.000 0.994 170 E CA 1.711 58.173 56.400 0.102 0.000 0.801 170 E CB -0.091 29.656 29.700 0.077 0.000 0.743 170 E HN 0.333 nan 8.360 nan 0.000 0.453 171 S N -0.911 114.818 115.700 0.048 0.000 2.605 171 S HA 0.341 4.812 4.470 0.003 0.000 0.217 171 S C 0.374 175.006 174.600 0.053 0.000 0.958 171 S CA 0.086 58.313 58.200 0.045 0.000 0.919 171 S CB 0.820 64.029 63.200 0.015 0.000 0.780 171 S HN 0.416 nan 8.310 nan 0.000 0.507 172 G N 0.397 109.236 108.800 0.066 0.000 2.343 172 G HA2 0.337 4.299 3.960 0.003 0.000 0.298 172 G HA3 0.337 4.299 3.960 0.003 0.000 0.298 172 G C -1.610 173.326 174.900 0.061 0.000 1.644 172 G CA -1.097 44.046 45.100 0.072 0.000 0.958 172 G HN 0.305 nan 8.290 nan 0.000 0.702 173 I N 1.623 122.223 120.570 0.049 0.000 2.447 173 I HA 0.286 4.457 4.170 0.003 0.000 0.287 173 I C 0.145 176.327 176.117 0.109 0.000 1.023 173 I CA -0.902 60.424 61.300 0.044 0.000 1.083 173 I CB 2.027 39.883 38.000 -0.240 0.000 1.245 173 I HN 0.482 nan 8.210 nan 0.000 0.434 174 D N 4.751 125.241 120.400 0.151 0.000 2.183 174 D HA 0.078 4.720 4.640 0.003 0.000 0.203 174 D C 0.588 177.011 176.300 0.205 0.000 0.969 174 D CA 0.975 55.073 54.000 0.163 0.000 0.842 174 D CB 0.518 41.405 40.800 0.146 0.000 0.957 174 D HN 0.626 nan 8.370 nan 0.000 0.484 175 A N -0.781 122.202 122.820 0.272 0.000 2.599 175 A HA 0.574 4.896 4.320 0.003 0.000 0.294 175 A C -1.170 176.707 177.584 0.487 0.000 1.055 175 A CA -0.611 51.626 52.037 0.333 0.000 0.683 175 A CB 0.989 20.100 19.000 0.185 0.000 1.278 175 A HN 0.284 nan 8.150 nan 0.000 0.412 176 C N -0.911 118.704 119.300 0.526 0.000 3.311 176 C HA 0.977 5.438 4.460 0.003 0.000 0.325 176 C C -1.202 174.188 174.990 0.668 0.000 1.352 176 C CA -0.872 58.454 59.018 0.513 0.000 1.308 176 C CB 0.545 28.428 27.740 0.238 0.000 1.619 176 C HN 2.084 nan 8.230 nan 0.000 0.469 177 F N -0.757 119.393 119.950 0.334 0.000 2.665 177 F HA 0.821 5.350 4.527 0.004 0.000 0.308 177 F C -0.322 175.603 175.800 0.209 0.000 1.112 177 F CA -0.706 57.505 58.000 0.352 0.000 0.972 177 F CB 0.727 39.930 39.000 0.339 0.000 1.295 177 F HN 1.158 nan 8.300 nan 0.000 0.440 178 A N 2.652 125.652 122.820 0.300 0.000 2.451 178 A HA 0.493 4.815 4.320 0.003 0.000 0.266 178 A C 0.382 178.012 177.584 0.076 0.000 1.119 178 A CA 0.077 52.209 52.037 0.158 0.000 0.786 178 A CB -0.103 19.153 19.000 0.428 0.000 1.061 178 A HN 0.988 nan 8.150 nan 0.000 0.503 179 S N 0.921 116.585 115.700 -0.059 0.000 2.585 179 S HA 0.148 4.619 4.470 0.003 0.000 0.273 179 S C 0.999 175.664 174.600 0.108 0.000 1.339 179 S CA -0.197 58.088 58.200 0.143 0.000 1.028 179 S CB 0.101 63.394 63.200 0.155 0.000 0.906 179 S HN 0.742 nan 8.310 nan 0.000 0.528 180 H N 1.421 120.539 119.070 0.079 0.000 2.546 180 H HA 0.144 4.701 4.556 0.002 0.000 0.277 180 H C 0.672 175.966 175.328 -0.057 0.000 1.004 180 H CA 0.865 56.790 56.048 -0.206 0.000 1.231 180 H CB 0.169 29.391 29.762 -0.900 0.000 1.382 180 H HN 0.373 nan 8.280 nan 0.000 0.580 181 K N 2.228 122.732 120.400 0.173 0.000 2.206 181 K HA 0.050 4.371 4.320 0.003 0.000 0.268 181 K C -0.673 175.996 176.600 0.115 0.000 1.111 181 K CA -0.240 56.177 56.287 0.217 0.000 0.955 181 K CB 0.240 32.913 32.500 0.288 0.000 1.406 181 K HN 0.319 nan 8.250 nan 0.000 0.427 182 E N 4.068 124.323 120.200 0.092 0.000 2.383 182 E HA 0.058 4.410 4.350 0.003 0.000 0.264 182 E C -1.959 174.628 176.600 -0.022 0.000 1.050 182 E CA -1.783 54.637 56.400 0.034 0.000 0.896 182 E CB 0.480 30.204 29.700 0.040 0.000 0.982 182 E HN 0.459 nan 8.360 nan 0.000 0.424 183 P HA 0.198 nan 4.420 nan 0.000 0.206 183 P C -0.998 176.196 177.300 -0.177 0.000 1.867 183 P CA -0.130 62.824 63.100 -0.244 0.000 0.991 183 P CB 0.285 31.680 31.700 -0.509 0.000 1.822 184 E N 0.828 120.994 120.200 -0.055 0.000 2.250 184 E HA 0.719 5.071 4.350 0.003 0.000 0.269 184 E C -0.439 176.048 176.600 -0.188 0.000 1.018 184 E CA -0.989 55.335 56.400 -0.127 0.000 0.873 184 E CB 1.947 31.532 29.700 -0.191 0.000 1.134 184 E HN 0.256 nan 8.360 nan 0.000 0.403 185 A N 1.843 124.388 122.820 -0.458 0.000 2.572 185 A HA 0.575 4.896 4.320 0.003 0.000 0.295 185 A C -1.911 175.132 177.584 -0.902 0.000 1.072 185 A CA -0.650 50.958 52.037 -0.716 0.000 0.691 185 A CB 0.846 19.192 19.000 -1.090 0.000 1.291 185 A HN 0.541 nan 8.150 nan 0.000 0.404 186 Y N 0.909 120.800 120.300 -0.682 0.000 2.352 186 Y HA 0.612 5.165 4.550 0.005 0.000 0.339 186 Y C -0.382 175.192 175.900 -0.544 0.000 0.992 186 Y CA -0.789 56.999 58.100 -0.520 0.000 1.100 186 Y CB 1.719 39.985 38.460 -0.324 0.000 1.192 186 Y HN 0.439 nan 8.280 nan 0.000 0.458 187 L N 4.328 125.233 121.223 -0.530 0.000 2.329 187 L HA 0.529 4.871 4.340 0.003 0.000 0.279 187 L C -1.027 175.602 176.870 -0.401 0.000 1.014 187 L CA -1.275 53.274 54.840 -0.486 0.000 0.814 187 L CB 0.620 42.168 42.059 -0.852 0.000 1.257 187 L HN 0.431 nan 8.230 nan 0.000 0.424 188 F N 2.356 122.408 119.950 0.169 0.000 2.520 188 F HA 0.687 5.216 4.527 0.003 0.000 0.322 188 F C 0.082 176.013 175.800 0.219 0.000 1.103 188 F CA -0.836 57.295 58.000 0.219 0.000 0.926 188 F CB 2.021 41.043 39.000 0.037 0.000 1.154 188 F HN 0.243 nan 8.300 nan 0.000 0.453 189 K N 1.990 122.575 120.400 0.308 0.000 2.615 189 K HA 0.640 4.962 4.320 0.003 0.000 0.249 189 K C 0.190 176.771 176.600 -0.031 0.000 0.977 189 K CA 0.285 56.608 56.287 0.060 0.000 0.833 189 K CB 1.333 33.690 32.500 -0.238 0.000 1.208 189 K HN 0.785 nan 8.250 nan 0.000 0.443 190 G N 3.841 112.629 108.800 -0.020 0.000 2.602 190 G HA2 -0.400 3.562 3.960 0.003 0.000 0.310 190 G HA3 -0.400 3.562 3.960 0.003 0.000 0.310 190 G C 0.112 174.899 174.900 -0.187 0.000 1.183 190 G CA 0.709 45.761 45.100 -0.081 0.000 0.979 190 G HN 0.754 nan 8.290 nan 0.000 0.545 191 Q N 0.710 120.302 119.800 -0.347 0.000 2.172 191 Q HA 0.401 4.743 4.340 0.003 0.000 0.217 191 Q C 0.173 176.044 176.000 -0.215 0.000 0.832 191 Q CA -0.243 55.171 55.803 -0.649 0.000 1.010 191 Q CB 0.413 28.511 28.738 -1.066 0.000 1.133 191 Q HN 0.479 nan 8.270 nan 0.000 0.489 192 N N 1.045 119.720 118.700 -0.042 0.000 2.453 192 N HA 0.471 5.213 4.740 0.003 0.000 0.290 192 N C -1.157 174.533 175.510 0.300 0.000 1.250 192 N CA -0.428 52.684 53.050 0.104 0.000 0.815 192 N CB 1.479 39.942 38.487 -0.040 0.000 1.381 192 N HN 0.196 nan 8.380 nan 0.000 0.510 193 Y N -2.589 117.795 120.300 0.139 0.000 2.705 193 Y HA 0.813 5.364 4.550 0.002 0.000 0.332 193 Y C -1.530 174.441 175.900 0.119 0.000 1.221 193 Y CA -0.998 57.139 58.100 0.062 0.000 1.059 193 Y CB 0.740 39.051 38.460 -0.249 0.000 1.298 193 Y HN 0.281 nan 8.280 nan 0.000 0.459 194 V N 1.191 120.884 119.914 -0.369 0.000 3.204 194 V HA 0.597 4.719 4.120 0.003 0.000 0.298 194 V C -1.540 174.338 176.094 -0.359 0.000 1.328 194 V CA -1.014 60.993 62.300 -0.487 0.000 1.035 194 V CB 2.396 33.999 31.823 -0.366 0.000 1.095 194 V HN 1.100 nan 8.190 nan 0.000 0.442 195 R N 3.785 124.095 120.500 -0.316 0.000 2.604 195 R HA 0.832 5.174 4.340 0.003 0.000 0.287 195 R C -0.925 175.140 176.300 -0.391 0.000 0.970 195 R CA -0.434 55.422 56.100 -0.407 0.000 0.946 195 R CB 1.610 31.698 30.300 -0.353 0.000 1.127 195 R HN 0.791 nan 8.270 nan 0.000 0.473 196 I N -0.846 119.462 120.570 -0.438 0.000 2.934 196 I HA 0.507 4.679 4.170 0.003 0.000 0.306 196 I C -1.287 174.709 176.117 -0.203 0.000 1.110 196 I CA -0.989 60.133 61.300 -0.296 0.000 1.019 196 I CB 2.424 40.231 38.000 -0.323 0.000 1.227 196 I HN 0.487 nan 8.210 nan 0.000 0.434 197 D N 4.110 124.453 120.400 -0.094 0.000 2.469 197 D HA 0.366 5.007 4.640 0.003 0.000 0.251 197 D C -1.438 174.877 176.300 0.025 0.000 1.173 197 D CA -0.264 53.698 54.000 -0.064 0.000 0.882 197 D CB 1.415 42.166 40.800 -0.082 0.000 1.129 197 D HN 0.517 nan 8.370 nan 0.000 0.549 198 F N 0.870 120.795 119.950 -0.042 0.000 2.470 198 F HA 0.727 5.261 4.527 0.012 0.000 0.329 198 F C -0.572 175.263 175.800 0.058 0.000 1.072 198 F CA -0.746 57.278 58.000 0.040 0.000 0.989 198 F CB 1.635 40.707 39.000 0.120 0.000 1.193 198 F HN -0.007 nan 8.300 nan 0.000 0.481 199 T N 1.789 116.333 114.554 -0.016 0.000 2.892 199 T HA 0.402 4.754 4.350 0.003 0.000 0.311 199 T C -2.992 171.783 174.700 0.125 0.000 1.033 199 T CA -1.745 60.294 62.100 -0.102 0.000 0.991 199 T CB 1.018 69.847 68.868 -0.064 0.000 0.981 199 T HN 0.500 nan 8.240 nan 0.000 0.457 200 P HA 0.400 nan 4.420 nan 0.000 0.268 200 P C 0.957 178.348 177.300 0.151 0.000 1.204 200 P CA 0.647 63.950 63.100 0.338 0.000 0.768 200 P CB 1.035 32.969 31.700 0.391 0.000 0.842 201 G N 2.291 111.163 108.800 0.121 0.000 3.330 201 G HA2 -0.057 3.904 3.960 0.003 0.000 0.197 201 G HA3 -0.057 3.904 3.960 0.003 0.000 0.197 201 G C 0.232 175.156 174.900 0.040 0.000 1.284 201 G CA -0.065 45.069 45.100 0.057 0.000 0.921 201 G HN 0.865 nan 8.290 nan 0.000 0.466 202 G N 0.578 109.404 108.800 0.044 0.000 3.329 202 G HA2 0.560 4.522 3.960 0.003 0.000 0.313 202 G HA3 0.560 4.522 3.960 0.003 0.000 0.313 202 G C 0.420 175.316 174.900 -0.007 0.000 1.611 202 G CA 0.339 45.444 45.100 0.009 0.000 0.991 202 G HN 0.302 nan 8.290 nan 0.000 0.508 203 K N 1.255 121.607 120.400 -0.080 0.000 2.218 203 K HA -0.079 4.243 4.320 0.003 0.000 0.205 203 K C 2.562 179.001 176.600 -0.268 0.000 1.046 203 K CA 1.536 57.631 56.287 -0.319 0.000 0.933 203 K CB 0.097 32.166 32.500 -0.718 0.000 0.728 203 K HN 0.491 nan 8.250 nan 0.000 0.454 204 A N 0.935 123.670 122.820 -0.141 0.000 2.067 204 A HA -0.124 4.197 4.320 0.003 0.000 0.219 204 A C 0.865 178.440 177.584 -0.015 0.000 1.158 204 A CA 1.440 53.438 52.037 -0.064 0.000 0.661 204 A CB -0.170 18.808 19.000 -0.036 0.000 0.801 204 A HN 0.131 nan 8.150 nan 0.000 0.452 205 D N 0.476 120.873 120.400 -0.004 0.000 2.413 205 D HA 0.109 4.750 4.640 0.003 0.000 0.237 205 D C -0.192 176.130 176.300 0.036 0.000 1.171 205 D CA 0.313 54.321 54.000 0.013 0.000 0.839 205 D CB -0.217 40.587 40.800 0.008 0.000 0.950 205 D HN 0.204 nan 8.370 nan 0.000 0.499 206 T N 0.862 115.456 114.554 0.067 0.000 2.851 206 T HA 0.284 4.636 4.350 0.003 0.000 0.298 206 T C 0.699 175.431 174.700 0.054 0.000 0.977 206 T CA -0.306 61.863 62.100 0.115 0.000 1.126 206 T CB 1.036 70.058 68.868 0.257 0.000 0.916 206 T HN -0.012 nan 8.240 nan 0.000 0.529 207 L N 3.565 124.799 121.223 0.019 0.000 2.307 207 L HA 0.647 4.989 4.340 0.003 0.000 0.282 207 L C 0.001 176.836 176.870 -0.059 0.000 1.051 207 L CA -1.105 53.722 54.840 -0.020 0.000 0.804 207 L CB 1.070 43.108 42.059 -0.034 0.000 1.197 207 L HN 0.374 nan 8.230 nan 0.000 0.431 208 V N -0.248 119.625 119.914 -0.069 0.000 2.715 208 V HA 0.796 4.918 4.120 0.003 0.000 0.310 208 V C 0.506 176.537 176.094 -0.105 0.000 1.054 208 V CA -0.644 61.587 62.300 -0.116 0.000 0.928 208 V CB 1.235 32.992 31.823 -0.111 0.000 1.007 208 V HN 0.818 nan 8.190 nan 0.000 0.437 209 G N 1.807 110.523 108.800 -0.140 0.000 2.543 209 G HA2 0.366 4.328 3.960 0.003 0.000 0.290 209 G HA3 0.366 4.328 3.960 0.003 0.000 0.290 209 G C -0.208 174.624 174.900 -0.112 0.000 1.310 209 G CA -0.717 44.311 45.100 -0.119 0.000 1.025 209 G HN 0.979 nan 8.290 nan 0.000 0.502 210 N N -0.912 117.729 118.700 -0.099 0.000 2.508 210 N HA 0.210 4.951 4.740 0.003 0.000 0.285 210 N C -0.374 175.054 175.510 -0.136 0.000 1.144 210 N CA -0.511 52.487 53.050 -0.087 0.000 0.978 210 N CB 1.700 40.153 38.487 -0.057 0.000 1.180 210 N HN 0.325 nan 8.380 nan 0.000 0.484 211 I N 1.026 121.536 120.570 -0.100 0.000 2.416 211 I HA 0.225 4.397 4.170 0.003 0.000 0.288 211 I C 0.650 176.688 176.117 -0.131 0.000 1.051 211 I CA -0.239 60.989 61.300 -0.119 0.000 1.375 211 I CB 0.447 38.440 38.000 -0.010 0.000 1.407 211 I HN 0.351 nan 8.210 nan 0.000 0.516 212 R N 6.058 126.430 120.500 -0.213 0.000 2.795 212 R HA 0.476 4.818 4.340 0.003 0.000 0.275 212 R C -2.727 173.648 176.300 0.124 0.000 0.981 212 R CA -1.918 54.155 56.100 -0.045 0.000 0.917 212 R CB 1.801 32.103 30.300 0.003 0.000 1.202 212 R HN 0.253 nan 8.270 nan 0.000 0.469 213 P HA 0.078 nan 4.420 nan 0.000 0.267 213 P C 0.478 178.007 177.300 0.381 0.000 1.205 213 P CA 0.189 63.407 63.100 0.196 0.000 0.765 213 P CB 0.475 32.252 31.700 0.129 0.000 0.828 214 I N 2.520 123.317 120.570 0.379 0.000 2.185 214 I HA -0.288 3.884 4.170 0.003 0.000 0.246 214 I C 1.831 178.153 176.117 0.342 0.000 1.088 214 I CA 1.690 63.218 61.300 0.379 0.000 1.347 214 I CB -0.373 37.750 38.000 0.206 0.000 1.041 214 I HN 0.425 nan 8.210 nan 0.000 0.415 215 L N -0.116 121.283 121.223 0.293 0.000 2.465 215 L HA -0.135 4.206 4.340 0.003 0.000 0.224 215 L C 1.605 178.601 176.870 0.209 0.000 1.145 215 L CA 0.611 55.601 54.840 0.250 0.000 0.834 215 L CB -0.508 41.700 42.059 0.248 0.000 0.944 215 L HN 0.267 nan 8.230 nan 0.000 0.451 216 D N -0.164 120.369 120.400 0.222 0.000 2.262 216 D HA -0.024 4.617 4.640 0.003 0.000 0.212 216 D C 2.149 178.544 176.300 0.159 0.000 0.964 216 D CA 1.190 55.293 54.000 0.171 0.000 0.875 216 D CB 0.041 40.933 40.800 0.153 0.000 0.996 216 D HN 0.237 nan 8.370 nan 0.000 0.497 217 G N -0.332 108.621 108.800 0.254 0.000 2.421 217 G HA2 -0.154 3.807 3.960 0.003 0.000 0.217 217 G HA3 -0.154 3.807 3.960 0.003 0.000 0.217 217 G C 0.134 174.836 174.900 -0.331 0.000 1.143 217 G CA 0.077 45.213 45.100 0.059 0.000 0.784 217 G HN 0.156 nan 8.290 nan 0.000 0.541 218 W N 1.045 122.316 121.300 -0.047 0.000 1.817 218 W HA 0.399 5.060 4.660 0.002 0.000 0.289 218 W C -1.634 174.879 176.519 -0.010 0.000 0.841 218 W CA -2.220 55.091 57.345 -0.057 0.000 2.216 218 W CB 1.004 30.384 29.460 -0.134 0.000 2.396 218 W HN 0.032 nan 8.180 nan 0.000 0.421 219 P HA -0.196 nan 4.420 nan 0.000 0.221 219 P C 1.628 178.991 177.300 0.105 0.000 1.145 219 P CA 1.105 64.271 63.100 0.109 0.000 0.795 219 P CB 0.481 32.221 31.700 0.068 0.000 0.775 220 V N -0.237 119.745 119.914 0.112 0.000 2.867 220 V HA -0.144 3.977 4.120 0.003 0.000 0.260 220 V C 2.150 178.304 176.094 0.099 0.000 1.099 220 V CA 1.293 63.650 62.300 0.096 0.000 1.122 220 V CB -0.952 30.929 31.823 0.096 0.000 0.708 220 V HN 0.039 nan 8.190 nan 0.000 0.490 221 L N -0.618 120.673 121.223 0.114 0.000 2.567 221 L HA 0.143 4.484 4.340 0.003 0.000 0.225 221 L C 0.976 177.928 176.870 0.137 0.000 1.119 221 L CA 0.054 54.958 54.840 0.107 0.000 0.871 221 L CB -0.331 41.697 42.059 -0.052 0.000 1.036 221 L HN 0.198 nan 8.230 nan 0.000 0.459 222 K N 0.896 121.363 120.400 0.111 0.000 2.448 222 K HA 0.221 4.543 4.320 0.003 0.000 0.278 222 K C 1.198 177.839 176.600 0.069 0.000 1.009 222 K CA 0.667 57.010 56.287 0.093 0.000 0.995 222 K CB 0.360 32.910 32.500 0.083 0.000 0.917 222 K HN 0.204 nan 8.250 nan 0.000 0.481 223 G N 2.148 110.976 108.800 0.047 0.000 2.253 223 G HA2 -0.249 3.712 3.960 0.003 0.000 0.251 223 G HA3 -0.249 3.712 3.960 0.003 0.000 0.251 223 G C 0.683 175.587 174.900 0.007 0.000 0.998 223 G CA 0.254 45.367 45.100 0.021 0.000 0.621 223 G HN 0.521 nan 8.290 nan 0.000 0.524 224 I N -0.941 119.657 120.570 0.047 0.000 3.132 224 I HA 0.434 4.606 4.170 0.003 0.000 0.255 224 I C 0.947 177.025 176.117 -0.064 0.000 1.118 224 I CA 0.128 61.450 61.300 0.036 0.000 1.463 224 I CB -1.112 36.999 38.000 0.184 0.000 1.356 224 I HN 0.025 nan 8.210 nan 0.000 0.463 225 F N 3.584 123.447 119.950 -0.145 0.000 2.399 225 F HA 0.455 4.984 4.527 0.004 0.000 0.334 225 F C -1.846 173.715 175.800 -0.398 0.000 1.097 225 F CA -2.717 55.124 58.000 -0.264 0.000 1.076 225 F CB 0.137 38.992 39.000 -0.242 0.000 1.162 225 F HN -0.080 nan 8.300 nan 0.000 0.495 226 P HA 0.116 nan 4.420 nan 0.000 0.271 226 P C -0.345 176.703 177.300 -0.420 0.000 1.218 226 P CA 0.011 62.760 63.100 -0.586 0.000 0.780 226 P CB 1.316 32.609 31.700 -0.680 0.000 0.901 227 V N 0.000 119.626 119.914 -0.480 0.000 2.409 227 V HA 0.000 4.122 4.120 0.003 0.000 0.244 227 V CA 0.000 62.043 62.300 -0.429 0.000 1.235 227 V CB 0.000 31.496 31.823 -0.545 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556