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 3pn8_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSKLPENFL WGGAVAAHQL EGGWQEGGKG ISVADVXTAG RHGVAREITA DATA SEQUENCE GVLEGKYYPN HEAIDFYHHY KEDVKLFAEX GFKCFRTSIA WTRIFPKGDE DATA SEQUENCE AEPNEAGLQF YDDLFDECLK YGIEPVVTLS HFELPYHLVT EYGGFTNRKV DATA SEQUENCE IDFFVHFAEV CFRRYKDKVK YWXTFNEINN QANYQEDFAP FTNSGIVYKE DATA SEQUENCE GDDREAIXYQ AAHYELVASA RAVKIGHAIN PNLNIGCXVA XCPIYPATCN DATA SEQUENCE PKDILXAQKA XQKRYYFADV HVHGFYPEHI FKYWERKAIK VDFTERDKKD DATA SEQUENCE LFEGTVDYIG FSYYXSFVID AHRENNPYYD YLETEDLVKN PYVKASDWDW DATA SEQUENCE QIDPQGLRYA LNWFTDXYHL PLFIVENGFG AIDQVEADGX VHDDYRIDYL DATA SEQUENCE GAHIKEXIKA VDEDGVELXG YTPWGCIDLV SAGTGEXRKR YGFIYVDKDD DATA SEQUENCE EGKGTLKRSP KLSFNWYKEV IASNGDDI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.011 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 K N -0.197 120.170 120.400 -0.055 0.000 2.217 3 K HA 0.205 4.514 4.320 -0.019 0.000 0.202 3 K C 0.293 176.826 176.600 -0.111 0.000 1.051 3 K CA 0.850 57.094 56.287 -0.072 0.000 0.952 3 K CB -0.418 32.038 32.500 -0.073 0.000 0.736 3 K HN 0.439 nan 8.250 nan 0.000 0.453 4 L N 1.738 122.870 121.223 -0.153 0.000 2.399 4 L HA 0.279 4.608 4.340 -0.019 0.000 0.265 4 L C -2.289 174.518 176.870 -0.104 0.000 1.089 4 L CA -2.597 52.098 54.840 -0.240 0.000 0.802 4 L CB 0.531 42.263 42.059 -0.544 0.000 1.180 4 L HN -0.174 nan 8.230 nan 0.000 0.454 5 P HA 0.035 nan 4.420 nan 0.000 0.269 5 P C 0.154 177.490 177.300 0.059 0.000 1.209 5 P CA -0.253 62.855 63.100 0.013 0.000 0.776 5 P CB 0.606 32.326 31.700 0.033 0.000 0.876 6 E N 1.985 122.215 120.200 0.050 0.000 2.160 6 E HA -0.176 4.163 4.350 -0.019 0.000 0.195 6 E C 1.027 177.685 176.600 0.098 0.000 0.991 6 E CA 1.312 57.755 56.400 0.072 0.000 0.810 6 E CB -0.441 29.285 29.700 0.044 0.000 0.742 6 E HN 0.546 nan 8.360 nan 0.000 0.466 7 N N 0.263 119.004 118.700 0.067 0.000 2.362 7 N HA -0.092 4.636 4.740 -0.019 0.000 0.204 7 N C 0.109 175.622 175.510 0.005 0.000 1.166 7 N CA -0.274 52.800 53.050 0.040 0.000 0.831 7 N CB -0.873 37.618 38.487 0.006 0.000 1.008 7 N HN -0.070 nan 8.380 nan 0.000 0.472 8 F N 1.502 121.376 119.950 -0.127 0.000 2.608 8 F HA 0.082 4.598 4.527 -0.020 0.000 0.380 8 F C 0.523 176.132 175.800 -0.319 0.000 1.083 8 F CA -0.314 57.508 58.000 -0.297 0.000 1.266 8 F CB 0.541 39.307 39.000 -0.389 0.000 1.076 8 F HN 0.008 nan 8.300 nan 0.000 0.574 9 L N 7.436 128.044 121.223 -1.025 0.000 2.399 9 L HA 0.085 4.413 4.340 -0.019 0.000 0.257 9 L C -0.755 175.786 176.870 -0.549 0.000 1.236 9 L CA -0.373 54.072 54.840 -0.660 0.000 1.144 9 L CB -0.540 41.074 42.059 -0.742 0.000 1.379 9 L HN 0.608 nan 8.230 nan 0.000 0.414 10 W N 2.170 123.366 121.300 -0.173 0.000 2.216 10 W HA 0.473 5.123 4.660 -0.017 0.000 0.326 10 W C 0.975 177.401 176.519 -0.155 0.000 1.319 10 W CA 0.263 57.593 57.345 -0.026 0.000 1.213 10 W CB 1.000 30.461 29.460 0.001 0.000 1.171 10 W HN 0.459 nan 8.180 nan 0.000 0.557 11 G N 0.441 109.233 108.800 -0.013 0.000 2.604 11 G HA2 0.633 4.582 3.960 -0.019 0.000 0.242 11 G HA3 0.633 4.582 3.960 -0.019 0.000 0.242 11 G C -1.038 173.313 174.900 -0.914 0.000 1.208 11 G CA -0.152 44.594 45.100 -0.590 0.000 0.912 11 G HN 0.757 nan 8.290 nan 0.000 0.502 12 G N -1.419 106.921 108.800 -0.767 0.000 2.704 12 G HA2 0.800 4.748 3.960 -0.019 0.000 0.293 12 G HA3 0.800 4.748 3.960 -0.019 0.000 0.293 12 G C -1.221 173.526 174.900 -0.255 0.000 1.421 12 G CA 0.507 45.372 45.100 -0.392 0.000 0.870 12 G HN 1.682 nan 8.290 nan 0.000 0.492 13 A N -0.233 122.405 122.820 -0.304 0.000 2.386 13 A HA 0.972 5.280 4.320 -0.019 0.000 0.311 13 A C -0.120 177.071 177.584 -0.655 0.000 1.068 13 A CA -0.199 51.618 52.037 -0.367 0.000 0.743 13 A CB 1.763 20.691 19.000 -0.120 0.000 1.258 13 A HN 2.244 nan 8.150 nan 0.000 0.429 14 V N -2.288 117.234 119.914 -0.653 0.000 3.103 14 V HA 1.031 5.140 4.120 -0.019 0.000 0.311 14 V C -0.244 175.625 176.094 -0.377 0.000 1.322 14 V CA -0.486 61.303 62.300 -0.853 0.000 1.063 14 V CB 1.194 32.684 31.823 -0.556 0.000 1.090 14 V HN 2.206 nan 8.190 nan 0.000 0.462 15 A N -0.746 121.881 122.820 -0.322 0.000 2.449 15 A HA 0.940 5.249 4.320 -0.019 0.000 0.302 15 A C 0.870 178.328 177.584 -0.209 0.000 1.048 15 A CA -0.140 51.698 52.037 -0.332 0.000 0.708 15 A CB 1.463 19.956 19.000 -0.845 0.000 1.274 15 A HN 2.318 nan 8.150 nan 0.000 0.410 16 A N 1.427 124.252 122.820 0.010 0.000 1.881 16 A HA -0.254 4.054 4.320 -0.019 0.000 0.219 16 A C 1.871 179.537 177.584 0.137 0.000 1.215 16 A CA 2.381 54.526 52.037 0.180 0.000 0.648 16 A CB -1.377 17.826 19.000 0.338 0.000 0.832 16 A HN 1.351 nan 8.150 nan 0.000 0.455 17 H N -0.909 118.243 119.070 0.137 0.000 2.489 17 H HA -0.052 4.494 4.556 -0.018 0.000 0.293 17 H C 1.629 177.038 175.328 0.135 0.000 1.066 17 H CA 1.532 57.671 56.048 0.152 0.000 1.305 17 H CB -0.496 29.369 29.762 0.173 0.000 1.386 17 H HN 0.678 nan 8.280 nan 0.000 0.551 18 Q N 0.695 120.170 119.800 -0.541 0.000 2.389 18 Q HA 0.112 4.440 4.340 -0.019 0.000 0.204 18 Q C 2.280 178.225 176.000 -0.092 0.000 0.944 18 Q CA 1.133 56.761 55.803 -0.292 0.000 0.908 18 Q CB 0.405 28.966 28.738 -0.296 0.000 1.002 18 Q HN 0.661 nan 8.270 nan 0.000 0.493 19 L N -4.314 116.877 121.223 -0.053 0.000 2.953 19 L HA 0.326 4.654 4.340 -0.019 0.000 0.258 19 L C 1.495 178.484 176.870 0.199 0.000 1.100 19 L CA 0.032 54.887 54.840 0.024 0.000 0.971 19 L CB 0.083 42.071 42.059 -0.119 0.000 1.474 19 L HN -0.138 nan 8.230 nan 0.000 0.540 20 E N 1.859 122.212 120.200 0.254 0.000 2.077 20 E HA 0.084 4.422 4.350 -0.019 0.000 0.193 20 E C 1.379 178.132 176.600 0.255 0.000 0.989 20 E CA 1.015 57.644 56.400 0.381 0.000 0.800 20 E CB -0.238 29.662 29.700 0.333 0.000 0.746 20 E HN 0.641 nan 8.360 nan 0.000 0.452 21 G N 0.064 108.976 108.800 0.186 0.000 2.575 21 G HA2 -0.307 3.642 3.960 -0.019 0.000 0.267 21 G HA3 -0.307 3.642 3.960 -0.019 0.000 0.267 21 G C 0.666 175.591 174.900 0.041 0.000 1.264 21 G CA 0.007 45.205 45.100 0.163 0.000 0.935 21 G HN 0.887 nan 8.290 nan 0.000 0.568 22 G N -0.869 107.931 108.800 0.001 0.000 2.366 22 G HA2 -0.143 3.806 3.960 -0.019 0.000 0.299 22 G HA3 -0.143 3.806 3.960 -0.019 0.000 0.299 22 G C 1.050 175.765 174.900 -0.308 0.000 1.020 22 G CA 1.273 46.186 45.100 -0.312 0.000 1.026 22 G HN 2.202 nan 8.290 nan 0.000 0.512 23 W N -0.456 120.705 121.300 -0.232 0.000 2.611 23 W HA -0.021 4.627 4.660 -0.020 0.000 0.251 23 W C 1.111 177.485 176.519 -0.242 0.000 1.265 23 W CA 1.167 58.385 57.345 -0.211 0.000 1.295 23 W CB -0.406 28.940 29.460 -0.189 0.000 1.129 23 W HN 0.670 nan 8.180 nan 0.000 0.630 24 Q N 0.106 119.355 119.800 -0.918 0.000 2.127 24 Q HA 0.190 4.518 4.340 -0.019 0.000 0.222 24 Q C -0.360 175.320 176.000 -0.533 0.000 0.794 24 Q CA -0.315 54.962 55.803 -0.878 0.000 1.010 24 Q CB 0.330 28.342 28.738 -1.210 0.000 1.170 24 Q HN -0.073 nan 8.270 nan 0.000 0.479 25 E N 1.291 121.184 120.200 -0.510 0.000 2.373 25 E HA 0.306 4.645 4.350 -0.019 0.000 0.267 25 E C 0.836 177.223 176.600 -0.356 0.000 1.032 25 E CA 1.387 57.522 56.400 -0.442 0.000 0.889 25 E CB 0.643 29.917 29.700 -0.710 0.000 0.984 25 E HN 0.412 nan 8.360 nan 0.000 0.425 26 G N 2.715 111.397 108.800 -0.197 0.000 2.203 26 G HA2 -0.228 3.721 3.960 -0.019 0.000 0.263 26 G HA3 -0.228 3.721 3.960 -0.019 0.000 0.263 26 G C 0.895 175.715 174.900 -0.132 0.000 1.012 26 G CA 0.675 45.704 45.100 -0.118 0.000 0.749 26 G HN 1.431 nan 8.290 nan 0.000 0.512 27 G N -0.903 107.795 108.800 -0.170 0.000 2.153 27 G HA2 -0.292 3.657 3.960 -0.019 0.000 0.252 27 G HA3 -0.292 3.657 3.960 -0.019 0.000 0.252 27 G C 0.388 175.187 174.900 -0.168 0.000 0.994 27 G CA 1.330 46.333 45.100 -0.161 0.000 0.698 27 G HN 1.476 nan 8.290 nan 0.000 0.521 28 K N 0.714 120.993 120.400 -0.202 0.000 2.489 28 K HA 0.412 4.720 4.320 -0.019 0.000 0.278 28 K C 1.201 177.701 176.600 -0.167 0.000 1.000 28 K CA 0.386 56.574 56.287 -0.164 0.000 1.012 28 K CB 0.002 32.387 32.500 -0.192 0.000 0.903 28 K HN 0.355 nan 8.250 nan 0.000 0.485 29 G N 3.517 112.261 108.800 -0.092 0.000 2.528 29 G HA2 0.334 4.283 3.960 -0.019 0.000 0.289 29 G HA3 0.334 4.283 3.960 -0.019 0.000 0.289 29 G C -0.151 174.748 174.900 -0.001 0.000 1.192 29 G CA -0.954 44.103 45.100 -0.071 0.000 0.921 29 G HN 0.679 nan 8.290 nan 0.000 0.512 30 I N 1.292 121.895 120.570 0.054 0.000 2.533 30 I HA 0.147 4.305 4.170 -0.019 0.000 0.284 30 I C 1.070 177.269 176.117 0.136 0.000 1.109 30 I CA 0.004 61.399 61.300 0.159 0.000 1.412 30 I CB 0.863 38.974 38.000 0.186 0.000 1.396 30 I HN 0.503 nan 8.210 nan 0.000 0.543 31 S N 5.080 120.855 115.700 0.124 0.000 2.747 31 S HA 0.353 4.811 4.470 -0.019 0.000 0.300 31 S C 1.087 175.730 174.600 0.071 0.000 1.121 31 S CA -0.565 57.684 58.200 0.082 0.000 0.995 31 S CB 1.753 65.001 63.200 0.080 0.000 1.113 31 S HN 0.491 nan 8.310 nan 0.000 0.547 32 V N -1.150 118.782 119.914 0.030 0.000 2.594 32 V HA 0.035 4.144 4.120 -0.019 0.000 0.253 32 V C 2.571 178.728 176.094 0.104 0.000 1.069 32 V CA 1.789 64.110 62.300 0.035 0.000 1.082 32 V CB -2.063 29.522 31.823 -0.397 0.000 0.680 32 V HN 0.979 nan 8.190 nan 0.000 0.469 33 A N 0.122 122.961 122.820 0.031 0.000 2.066 33 A HA -0.133 4.176 4.320 -0.019 0.000 0.218 33 A C 1.842 179.465 177.584 0.066 0.000 1.157 33 A CA 1.533 53.613 52.037 0.070 0.000 0.670 33 A CB -0.573 18.462 19.000 0.059 0.000 0.804 33 A HN 0.559 nan 8.150 nan 0.000 0.453 34 D N -0.479 119.932 120.400 0.020 0.000 2.355 34 D HA 0.081 4.710 4.640 -0.019 0.000 0.218 34 D C 0.949 177.036 176.300 -0.355 0.000 1.004 34 D CA 1.031 54.990 54.000 -0.068 0.000 0.880 34 D CB 0.236 41.045 40.800 0.014 0.000 0.911 34 D HN 0.432 nan 8.370 nan 0.000 0.528 38 A N 0.093 122.860 122.820 -0.088 0.000 2.407 38 A HA 0.836 5.144 4.320 -0.019 0.000 0.248 38 A C 0.879 178.488 177.584 0.042 0.000 1.082 38 A CA 0.331 52.381 52.037 0.022 0.000 0.785 38 A CB -0.089 18.998 19.000 0.145 0.000 1.020 38 A HN 1.689 nan 8.150 nan 0.000 0.489 39 G N 0.256 109.093 108.800 0.062 0.000 3.247 39 G HA2 0.771 4.719 3.960 -0.019 0.000 0.226 39 G HA3 0.771 4.719 3.960 -0.019 0.000 0.226 39 G C -0.466 174.481 174.900 0.079 0.000 1.220 39 G CA -0.293 44.840 45.100 0.056 0.000 0.875 39 G HN 1.246 nan 8.290 nan 0.000 0.606 40 R N -2.381 118.170 120.500 0.085 0.000 2.826 40 R HA 0.413 4.742 4.340 -0.019 0.000 0.269 40 R C -1.305 175.086 176.300 0.152 0.000 1.031 40 R CA -0.923 55.259 56.100 0.137 0.000 0.900 40 R CB 0.438 30.788 30.300 0.084 0.000 1.318 40 R HN 0.545 nan 8.270 nan 0.000 0.447 41 H N -0.531 118.571 119.070 0.053 0.000 3.091 41 H HA 0.303 4.848 4.556 -0.019 0.000 0.289 41 H C 1.111 176.407 175.328 -0.055 0.000 0.995 41 H CA 2.158 58.192 56.048 -0.025 0.000 1.461 41 H CB 0.342 29.887 29.762 -0.362 0.000 1.510 41 H HN 0.904 nan 8.280 nan 0.000 0.546 42 G N 2.803 111.392 108.800 -0.351 0.000 2.259 42 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.217 42 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.217 42 G C -0.177 174.643 174.900 -0.134 0.000 1.001 42 G CA 0.028 44.954 45.100 -0.290 0.000 0.627 42 G HN 0.912 nan 8.290 nan 0.000 0.501 43 V N 1.391 121.261 119.914 -0.072 0.000 2.409 43 V HA 0.854 4.963 4.120 -0.019 0.000 0.291 43 V C 0.517 176.605 176.094 -0.011 0.000 1.020 43 V CA 0.259 62.537 62.300 -0.038 0.000 0.848 43 V CB 1.024 32.831 31.823 -0.026 0.000 0.990 43 V HN 1.684 nan 8.190 nan 0.000 0.430 44 A N 7.276 130.090 122.820 -0.009 0.000 2.425 44 A HA 0.504 4.813 4.320 -0.019 0.000 0.242 44 A C 0.549 178.149 177.584 0.027 0.000 1.077 44 A CA -0.238 51.808 52.037 0.015 0.000 0.781 44 A CB 0.136 19.148 19.000 0.020 0.000 1.020 44 A HN 0.945 nan 8.150 nan 0.000 0.494 45 R N 0.934 121.470 120.500 0.059 0.000 2.590 45 R HA 0.139 4.468 4.340 -0.019 0.000 0.274 45 R C 0.114 176.429 176.300 0.025 0.000 1.061 45 R CA -0.072 56.062 56.100 0.056 0.000 1.081 45 R CB 0.522 30.891 30.300 0.115 0.000 0.984 45 R HN 0.830 nan 8.270 nan 0.000 0.448 46 E N 3.240 123.435 120.200 -0.008 0.000 2.229 46 E HA 0.099 4.438 4.350 -0.019 0.000 0.283 46 E C -0.653 175.917 176.600 -0.050 0.000 1.030 46 E CA -0.404 55.977 56.400 -0.032 0.000 0.836 46 E CB 0.676 30.352 29.700 -0.040 0.000 1.068 46 E HN 0.423 nan 8.360 nan 0.000 0.401 47 I N 5.452 125.950 120.570 -0.119 0.000 2.287 47 I HA 0.097 4.256 4.170 -0.019 0.000 0.290 47 I C 0.581 176.600 176.117 -0.163 0.000 1.069 47 I CA -0.475 60.679 61.300 -0.244 0.000 1.237 47 I CB 0.684 38.338 38.000 -0.577 0.000 1.418 47 I HN 0.500 nan 8.210 nan 0.000 0.481 48 T N 2.106 116.616 114.554 -0.073 0.000 2.899 48 T HA 0.439 4.778 4.350 -0.019 0.000 0.284 48 T C 0.963 175.638 174.700 -0.041 0.000 1.004 48 T CA -0.756 61.332 62.100 -0.019 0.000 1.043 48 T CB 1.907 70.825 68.868 0.082 0.000 1.013 48 T HN 0.566 nan 8.240 nan 0.000 0.518 49 A N 0.739 123.575 122.820 0.027 0.000 2.268 49 A HA 0.623 4.931 4.320 -0.019 0.000 0.221 49 A C 1.150 178.795 177.584 0.102 0.000 1.287 49 A CA 0.235 52.343 52.037 0.117 0.000 0.902 49 A CB -1.437 17.629 19.000 0.110 0.000 0.877 49 A HN 1.741 nan 8.150 nan 0.000 0.487 50 G N -2.291 106.455 108.800 -0.090 0.000 2.369 50 G HA2 0.275 4.223 3.960 -0.019 0.000 0.293 50 G HA3 0.275 4.223 3.960 -0.019 0.000 0.293 50 G C -1.111 173.692 174.900 -0.161 0.000 1.301 50 G CA -0.337 44.675 45.100 -0.147 0.000 0.913 50 G HN 0.453 nan 8.290 nan 0.000 0.540 51 V N 1.324 121.146 119.914 -0.154 0.000 2.387 51 V HA 0.410 4.519 4.120 -0.019 0.000 0.260 51 V C 0.240 176.387 176.094 0.088 0.000 1.054 51 V CA -0.292 61.890 62.300 -0.197 0.000 0.967 51 V CB 0.378 32.111 31.823 -0.149 0.000 1.036 51 V HN 0.556 nan 8.190 nan 0.000 0.481 52 L N 4.415 125.800 121.223 0.270 0.000 2.416 52 L HA 0.501 4.829 4.340 -0.019 0.000 0.262 52 L C 1.509 178.504 176.870 0.209 0.000 1.093 52 L CA 0.571 55.536 54.840 0.209 0.000 0.801 52 L CB 0.913 43.070 42.059 0.163 0.000 1.191 52 L HN 0.707 nan 8.230 nan 0.000 0.459 53 E N 0.801 121.076 120.200 0.125 0.000 2.158 53 E HA 0.056 4.394 4.350 -0.019 0.000 0.191 53 E C 1.526 178.168 176.600 0.069 0.000 0.982 53 E CA 0.946 57.407 56.400 0.103 0.000 0.823 53 E CB -0.539 29.207 29.700 0.076 0.000 0.766 53 E HN 0.853 nan 8.360 nan 0.000 0.468 54 G N 0.008 108.832 108.800 0.040 0.000 3.284 54 G HA2 0.205 4.153 3.960 -0.019 0.000 0.236 54 G HA3 0.205 4.153 3.960 -0.019 0.000 0.236 54 G C 0.551 175.425 174.900 -0.043 0.000 1.158 54 G CA -0.180 44.923 45.100 0.004 0.000 0.774 54 G HN 0.125 nan 8.290 nan 0.000 0.545 55 K N -0.007 120.338 120.400 -0.092 0.000 2.208 55 K HA 0.364 4.673 4.320 -0.019 0.000 0.247 55 K C -1.732 174.612 176.600 -0.426 0.000 0.953 55 K CA -1.088 55.019 56.287 -0.301 0.000 0.837 55 K CB 2.145 34.362 32.500 -0.472 0.000 1.131 55 K HN 0.044 nan 8.250 nan 0.000 0.431 56 Y N 1.594 121.534 120.300 -0.600 0.000 2.331 56 Y HA 0.293 4.831 4.550 -0.020 0.000 0.338 56 Y C -1.327 174.154 175.900 -0.699 0.000 0.976 56 Y CA -0.984 56.814 58.100 -0.503 0.000 1.137 56 Y CB 0.602 38.907 38.460 -0.259 0.000 1.172 56 Y HN 0.406 nan 8.280 nan 0.000 0.478 57 Y N 8.600 128.366 120.300 -0.890 0.000 2.575 57 Y HA 0.330 4.868 4.550 -0.019 0.000 0.326 57 Y C -1.735 173.489 175.900 -1.125 0.000 0.979 57 Y CA -2.791 54.696 58.100 -1.022 0.000 1.286 57 Y CB 0.938 38.533 38.460 -1.442 0.000 1.093 57 Y HN 0.524 nan 8.280 nan 0.000 0.501 58 P HA -0.108 nan 4.420 nan 0.000 0.223 58 P C 0.159 177.336 177.300 -0.206 0.000 1.151 58 P CA 1.298 64.063 63.100 -0.559 0.000 0.787 58 P CB 0.469 32.005 31.700 -0.274 0.000 0.788 59 N N -1.158 117.452 118.700 -0.150 0.000 2.494 59 N HA -0.070 4.659 4.740 -0.019 0.000 0.182 59 N C 1.671 177.224 175.510 0.072 0.000 1.076 59 N CA 0.348 53.411 53.050 0.023 0.000 0.908 59 N CB -0.753 37.811 38.487 0.128 0.000 0.967 59 N HN 0.423 nan 8.380 nan 0.000 0.449 60 H N 0.079 119.006 119.070 -0.237 0.000 2.353 60 H HA -0.014 4.530 4.556 -0.019 0.000 0.300 60 H C 1.140 176.473 175.328 0.008 0.000 1.090 60 H CA 0.818 56.633 56.048 -0.387 0.000 1.327 60 H CB 0.422 29.691 29.762 -0.822 0.000 1.383 60 H HN 0.239 nan 8.280 nan 0.000 0.508 61 E N -0.150 120.142 120.200 0.155 0.000 2.330 61 E HA 0.142 4.481 4.350 -0.019 0.000 0.200 61 E C 1.589 178.281 176.600 0.153 0.000 0.922 61 E CA 0.598 57.105 56.400 0.179 0.000 0.935 61 E CB 0.432 30.237 29.700 0.175 0.000 0.917 61 E HN 0.368 nan 8.360 nan 0.000 0.491 62 A N 1.902 124.791 122.820 0.115 0.000 5.395 62 A HA -0.306 4.003 4.320 -0.019 0.000 0.332 62 A C 1.322 178.981 177.584 0.125 0.000 1.754 62 A CA 2.424 54.525 52.037 0.107 0.000 0.716 62 A CB -1.699 17.367 19.000 0.110 0.000 1.411 62 A HN 0.405 nan 8.150 nan 0.000 0.398 63 I N -3.586 117.071 120.570 0.145 0.000 3.974 63 I HA 0.525 4.684 4.170 -0.019 0.000 0.334 63 I C 0.466 176.716 176.117 0.221 0.000 1.437 63 I CA 1.234 62.635 61.300 0.167 0.000 1.113 63 I CB 0.644 38.733 38.000 0.148 0.000 1.063 63 I HN 0.625 nan 8.210 nan 0.000 0.400 64 D N 1.010 121.538 120.400 0.212 0.000 2.800 64 D HA -0.311 4.317 4.640 -0.019 0.000 0.232 64 D C 0.612 177.032 176.300 0.200 0.000 1.137 64 D CA 0.708 54.816 54.000 0.178 0.000 0.718 64 D CB -1.526 39.308 40.800 0.058 0.000 1.084 64 D HN 0.583 nan 8.370 nan 0.000 0.432 65 F N 0.073 120.127 119.950 0.173 0.000 2.250 65 F HA -0.176 4.338 4.527 -0.022 0.000 0.301 65 F C 1.882 177.866 175.800 0.307 0.000 1.077 65 F CA 1.710 59.857 58.000 0.245 0.000 1.348 65 F CB -0.436 38.722 39.000 0.264 0.000 1.040 65 F HN 0.301 nan 8.300 nan 0.000 0.509 66 Y N 0.203 120.566 120.300 0.105 0.000 2.241 66 Y HA -0.300 4.239 4.550 -0.020 0.000 0.286 66 Y C 2.011 177.835 175.900 -0.127 0.000 1.166 66 Y CA 2.572 60.594 58.100 -0.130 0.000 1.203 66 Y CB -0.654 37.544 38.460 -0.436 0.000 0.977 66 Y HN 0.274 nan 8.280 nan 0.000 0.529 67 H N -3.458 115.616 119.070 0.006 0.000 2.604 67 H HA 0.106 4.650 4.556 -0.019 0.000 0.273 67 H C 1.004 176.257 175.328 -0.124 0.000 0.971 67 H CA 0.787 56.759 56.048 -0.127 0.000 1.249 67 H CB 0.262 29.916 29.762 -0.180 0.000 1.449 67 H HN 0.240 nan 8.280 nan 0.000 0.512 68 H N -0.312 118.782 119.070 0.040 0.000 2.586 68 H HA -0.007 4.542 4.556 -0.012 0.000 0.273 68 H C 1.109 176.289 175.328 -0.246 0.000 0.997 68 H CA -0.058 55.943 56.048 -0.078 0.000 1.177 68 H CB -0.256 29.524 29.762 0.030 0.000 1.471 68 H HN 0.584 nan 8.280 nan 0.000 0.538 69 Y N 1.490 121.582 120.300 -0.347 0.000 2.241 69 Y HA -0.179 4.361 4.550 -0.017 0.000 0.286 69 Y C 1.885 177.588 175.900 -0.327 0.000 1.166 69 Y CA 1.030 58.719 58.100 -0.685 0.000 1.203 69 Y CB -0.306 37.438 38.460 -1.194 0.000 0.977 69 Y HN -0.093 nan 8.280 nan 0.000 0.529 70 K N 0.139 120.008 120.400 -0.886 0.000 2.057 70 K HA -0.144 4.165 4.320 -0.019 0.000 0.207 70 K C 1.974 178.409 176.600 -0.276 0.000 1.049 70 K CA 1.507 57.477 56.287 -0.528 0.000 0.931 70 K CB -0.099 32.073 32.500 -0.547 0.000 0.714 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 E N 1.020 121.066 120.200 -0.257 0.000 2.107 71 E HA -0.137 4.202 4.350 -0.019 0.000 0.191 71 E C 1.624 178.067 176.600 -0.262 0.000 0.982 71 E CA 1.028 57.302 56.400 -0.211 0.000 0.809 71 E CB -0.131 29.457 29.700 -0.187 0.000 0.756 71 E HN 0.279 nan 8.360 nan 0.000 0.459 72 D N 0.469 120.716 120.400 -0.256 0.000 2.117 72 D HA -0.102 4.527 4.640 -0.019 0.000 0.198 72 D C 2.122 177.845 176.300 -0.960 0.000 0.982 72 D CA 0.654 54.396 54.000 -0.430 0.000 0.828 72 D CB -0.221 40.534 40.800 -0.075 0.000 0.967 72 D HN -0.003 nan 8.370 nan 0.000 0.464 73 V N 1.081 120.616 119.914 -0.633 0.000 2.490 73 V HA -0.227 3.881 4.120 -0.019 0.000 0.250 73 V C 2.447 178.148 176.094 -0.654 0.000 1.061 73 V CA 1.418 63.362 62.300 -0.594 0.000 1.064 73 V CB -0.404 31.356 31.823 -0.105 0.000 0.670 73 V HN 0.174 nan 8.190 nan 0.000 0.461 74 K N -0.077 119.988 120.400 -0.558 0.000 2.103 74 K HA -0.162 4.147 4.320 -0.019 0.000 0.207 74 K C 2.083 178.401 176.600 -0.470 0.000 1.048 74 K CA 1.491 57.421 56.287 -0.594 0.000 0.930 74 K CB -0.180 32.145 32.500 -0.291 0.000 0.716 74 K HN 0.409 nan 8.250 nan 0.000 0.444 75 L N 0.097 121.070 121.223 -0.417 0.000 2.093 75 L HA -0.153 4.176 4.340 -0.019 0.000 0.208 75 L C 2.189 178.917 176.870 -0.238 0.000 1.085 75 L CA 0.816 55.535 54.840 -0.201 0.000 0.755 75 L CB -0.439 41.545 42.059 -0.124 0.000 0.904 75 L HN 0.139 nan 8.230 nan 0.000 0.435 76 F N 0.318 119.973 119.950 -0.492 0.000 2.216 76 F HA -0.129 4.388 4.527 -0.016 0.000 0.300 76 F C 2.602 177.962 175.800 -0.734 0.000 1.085 76 F CA 0.726 58.131 58.000 -0.992 0.000 1.326 76 F CB -1.351 37.063 39.000 -0.977 0.000 1.027 76 F HN 0.015 nan 8.300 nan 0.000 0.497 77 A N -0.475 122.128 122.820 -0.362 0.000 1.929 77 A HA -0.106 4.203 4.320 -0.019 0.000 0.216 77 A C 1.370 178.848 177.584 -0.177 0.000 1.176 77 A CA 0.681 52.548 52.037 -0.283 0.000 0.628 77 A CB -0.720 17.911 19.000 -0.615 0.000 0.816 77 A HN 0.317 nan 8.150 nan 0.000 0.444 81 F N 1.440 121.387 119.950 -0.004 0.000 2.635 81 F HA 0.171 4.689 4.527 -0.016 0.000 0.379 81 F C 1.658 177.519 175.800 0.101 0.000 1.094 81 F CA -0.086 57.960 58.000 0.076 0.000 1.300 81 F CB 0.894 39.966 39.000 0.120 0.000 1.035 81 F HN -0.030 nan 8.300 nan 0.000 0.581 82 K N 2.109 122.667 120.400 0.263 0.000 2.323 82 K HA 0.115 4.424 4.320 -0.019 0.000 0.197 82 K C 0.307 177.007 176.600 0.166 0.000 1.043 82 K CA 0.646 57.044 56.287 0.184 0.000 0.997 82 K CB -0.271 32.313 32.500 0.138 0.000 0.807 82 K HN 0.673 nan 8.250 nan 0.000 0.497 83 C N -2.056 117.348 119.300 0.174 0.000 3.288 83 C HA 0.776 5.224 4.460 -0.019 0.000 0.318 83 C C -1.477 173.663 174.990 0.251 0.000 1.356 83 C CA -1.475 57.640 59.018 0.161 0.000 1.359 83 C CB 0.940 28.702 27.740 0.036 0.000 1.688 83 C HN 0.220 nan 8.230 nan 0.000 0.467 84 F N 1.820 121.796 119.950 0.043 0.000 2.585 84 F HA 0.672 5.189 4.527 -0.016 0.000 0.319 84 F C -0.356 175.408 175.800 -0.060 0.000 1.165 84 F CA -0.650 57.363 58.000 0.020 0.000 0.949 84 F CB 1.158 40.256 39.000 0.164 0.000 1.218 84 F HN 1.020 nan 8.300 nan 0.000 0.453 85 R N 4.793 124.883 120.500 -0.685 0.000 2.265 85 R HA 0.670 4.999 4.340 -0.019 0.000 0.319 85 R C -1.092 174.692 176.300 -0.860 0.000 1.006 85 R CA 0.049 55.761 56.100 -0.646 0.000 0.880 85 R CB 1.430 31.458 30.300 -0.453 0.000 1.077 85 R HN 0.864 nan 8.270 nan 0.000 0.454 86 T N 1.215 115.413 114.554 -0.593 0.000 2.681 86 T HA 0.434 4.773 4.350 -0.019 0.000 0.296 86 T C -1.157 173.462 174.700 -0.136 0.000 1.157 86 T CA -0.528 61.346 62.100 -0.376 0.000 1.025 86 T CB 1.252 69.933 68.868 -0.311 0.000 1.441 86 T HN 0.707 nan 8.240 nan 0.000 0.504 87 S N 0.554 116.242 115.700 -0.020 0.000 2.578 87 S HA 0.728 5.187 4.470 -0.019 0.000 0.301 87 S C -0.489 174.120 174.600 0.015 0.000 1.091 87 S CA -0.841 57.387 58.200 0.047 0.000 1.032 87 S CB 0.722 64.018 63.200 0.160 0.000 1.064 87 S HN 0.658 nan 8.310 nan 0.000 0.508 88 I N 2.148 122.683 120.570 -0.059 0.000 2.312 88 I HA 0.323 4.481 4.170 -0.019 0.000 0.291 88 I C 0.723 176.915 176.117 0.125 0.000 1.031 88 I CA -0.589 60.523 61.300 -0.313 0.000 1.293 88 I CB 1.004 38.832 38.000 -0.286 0.000 1.403 88 I HN 0.908 nan 8.210 nan 0.000 0.484 89 A N 7.649 130.622 122.820 0.254 0.000 2.496 89 A HA -0.090 4.219 4.320 -0.019 0.000 0.278 89 A C 0.919 178.695 177.584 0.319 0.000 1.137 89 A CA -0.165 52.086 52.037 0.356 0.000 0.805 89 A CB -0.215 19.021 19.000 0.393 0.000 1.077 89 A HN 0.963 nan 8.150 nan 0.000 0.513 90 W N 3.399 124.677 121.300 -0.037 0.000 2.305 90 W HA -0.272 4.377 4.660 -0.020 0.000 0.308 90 W C 2.124 178.511 176.519 -0.220 0.000 1.226 90 W CA 2.852 59.894 57.345 -0.505 0.000 1.253 90 W CB -0.957 28.215 29.460 -0.480 0.000 1.146 90 W HN 0.782 nan 8.180 nan 0.000 0.507 91 T N -1.792 112.867 114.554 0.176 0.000 3.072 91 T HA -0.047 4.292 4.350 -0.019 0.000 0.266 91 T C 1.857 176.607 174.700 0.083 0.000 1.127 91 T CA 0.965 63.110 62.100 0.075 0.000 1.107 91 T CB -0.331 68.558 68.868 0.036 0.000 0.910 91 T HN 0.188 nan 8.240 nan 0.000 0.513 92 R N 0.051 120.644 120.500 0.155 0.000 2.161 92 R HA 0.200 4.529 4.340 -0.019 0.000 0.213 92 R C 1.745 178.118 176.300 0.121 0.000 1.055 92 R CA 0.583 56.764 56.100 0.135 0.000 0.996 92 R CB -0.048 30.402 30.300 0.250 0.000 0.901 92 R HN 0.385 nan 8.270 nan 0.000 0.456 93 I N -0.899 119.772 120.570 0.169 0.000 2.628 93 I HA 0.030 4.189 4.170 -0.019 0.000 0.255 93 I C 0.328 176.260 176.117 -0.307 0.000 1.119 93 I CA 0.947 62.269 61.300 0.038 0.000 1.448 93 I CB -0.141 38.051 38.000 0.321 0.000 1.133 93 I HN -0.099 nan 8.210 nan 0.000 0.438 94 F N 1.530 121.544 119.950 0.107 0.000 2.691 94 F HA 0.375 4.891 4.527 -0.019 0.000 0.371 94 F C -1.757 174.014 175.800 -0.048 0.000 1.159 94 F CA -1.658 56.372 58.000 0.050 0.000 1.174 94 F CB 0.918 39.997 39.000 0.132 0.000 1.419 94 F HN -0.194 nan 8.300 nan 0.000 0.514 95 P HA -0.213 nan 4.420 nan 0.000 0.216 95 P C 1.136 178.386 177.300 -0.085 0.000 1.154 95 P CA 1.989 65.063 63.100 -0.044 0.000 0.865 95 P CB 0.308 31.960 31.700 -0.080 0.000 0.789 96 K N -3.344 116.982 120.400 -0.124 0.000 2.276 96 K HA 0.237 4.545 4.320 -0.019 0.000 0.198 96 K C 1.574 178.082 176.600 -0.154 0.000 1.052 96 K CA 0.918 57.050 56.287 -0.259 0.000 0.984 96 K CB -0.016 32.111 32.500 -0.622 0.000 0.836 96 K HN 0.169 nan 8.250 nan 0.000 0.490 97 G N 2.275 111.006 108.800 -0.115 0.000 2.259 97 G HA2 -0.225 3.724 3.960 -0.019 0.000 0.217 97 G HA3 -0.225 3.724 3.960 -0.019 0.000 0.217 97 G C 0.338 174.963 174.900 -0.457 0.000 1.001 97 G CA 0.436 45.410 45.100 -0.209 0.000 0.627 97 G HN 0.436 nan 8.290 nan 0.000 0.501 98 D N 1.127 121.236 120.400 -0.485 0.000 2.462 98 D HA 0.369 4.997 4.640 -0.019 0.000 0.221 98 D C 0.445 176.633 176.300 -0.186 0.000 1.173 98 D CA -0.070 53.487 54.000 -0.737 0.000 0.831 98 D CB 0.021 40.373 40.800 -0.748 0.000 1.001 98 D HN 0.437 nan 8.370 nan 0.000 0.499 99 E N 0.184 120.423 120.200 0.064 0.000 2.390 99 E HA 0.464 4.803 4.350 -0.019 0.000 0.261 99 E C 1.124 177.929 176.600 0.342 0.000 1.076 99 E CA 0.079 56.603 56.400 0.206 0.000 0.905 99 E CB 1.089 30.941 29.700 0.253 0.000 0.984 99 E HN 0.150 nan 8.360 nan 0.000 0.427 100 A N 2.116 125.082 122.820 0.243 0.000 1.968 100 A HA -0.046 4.262 4.320 -0.019 0.000 0.217 100 A C 0.527 178.355 177.584 0.407 0.000 1.169 100 A CA 1.053 53.239 52.037 0.249 0.000 0.638 100 A CB 0.052 19.129 19.000 0.128 0.000 0.812 100 A HN 0.484 nan 8.150 nan 0.000 0.446 101 E N -0.636 119.752 120.200 0.313 0.000 2.256 101 E HA 0.492 4.831 4.350 -0.019 0.000 0.267 101 E C -2.684 173.901 176.600 -0.026 0.000 0.892 101 E CA -2.449 54.070 56.400 0.198 0.000 0.775 101 E CB 2.089 31.836 29.700 0.079 0.000 1.207 101 E HN 0.130 nan 8.360 nan 0.000 0.420 102 P HA 0.103 nan 4.420 nan 0.000 0.276 102 P C -0.698 176.365 177.300 -0.395 0.000 1.261 102 P CA -0.474 62.174 63.100 -0.755 0.000 0.800 102 P CB 0.587 32.010 31.700 -0.462 0.000 1.066 103 N N 1.123 119.594 118.700 -0.381 0.000 2.420 103 N HA -0.003 4.726 4.740 -0.019 0.000 0.249 103 N C 0.902 176.361 175.510 -0.085 0.000 1.033 103 N CA -0.010 52.931 53.050 -0.181 0.000 0.944 103 N CB 0.860 39.257 38.487 -0.150 0.000 1.113 103 N HN 0.348 nan 8.380 nan 0.000 0.502 104 E N 4.369 124.536 120.200 -0.055 0.000 2.110 104 E HA -0.092 4.247 4.350 -0.019 0.000 0.193 104 E C 1.580 178.192 176.600 0.020 0.000 0.988 104 E CA 1.625 58.017 56.400 -0.014 0.000 0.804 104 E CB -0.101 29.591 29.700 -0.013 0.000 0.745 104 E HN 0.682 nan 8.360 nan 0.000 0.458 105 A N 0.280 123.107 122.820 0.011 0.000 1.908 105 A HA -0.088 4.221 4.320 -0.019 0.000 0.218 105 A C 2.475 180.103 177.584 0.072 0.000 1.181 105 A CA 1.901 53.958 52.037 0.032 0.000 0.627 105 A CB -1.407 17.597 19.000 0.006 0.000 0.818 105 A HN 0.430 nan 8.150 nan 0.000 0.445 106 G N -0.317 108.526 108.800 0.072 0.000 2.402 106 G HA2 -0.129 3.820 3.960 -0.019 0.000 0.216 106 G HA3 -0.129 3.820 3.960 -0.019 0.000 0.216 106 G C 1.544 176.616 174.900 0.287 0.000 1.162 106 G CA 0.998 46.194 45.100 0.160 0.000 0.777 106 G HN 0.437 nan 8.290 nan 0.000 0.539 107 L N -0.152 121.209 121.223 0.230 0.000 2.141 107 L HA -0.064 4.265 4.340 -0.019 0.000 0.209 107 L C 2.887 179.916 176.870 0.265 0.000 1.094 107 L CA 1.185 56.209 54.840 0.307 0.000 0.763 107 L CB -0.268 41.873 42.059 0.136 0.000 0.908 107 L HN 0.238 nan 8.230 nan 0.000 0.437 108 Q N 0.034 119.921 119.800 0.145 0.000 2.119 108 Q HA -0.222 4.107 4.340 -0.019 0.000 0.201 108 Q C 2.002 178.011 176.000 0.015 0.000 0.972 108 Q CA 1.611 57.465 55.803 0.085 0.000 0.847 108 Q CB -0.358 28.415 28.738 0.058 0.000 0.903 108 Q HN 0.423 nan 8.270 nan 0.000 0.433 109 F N -0.394 119.456 119.950 -0.167 0.000 2.095 109 F HA -0.226 4.288 4.527 -0.021 0.000 0.298 109 F C 1.335 176.771 175.800 -0.608 0.000 1.104 109 F CA 1.645 59.397 58.000 -0.415 0.000 1.232 109 F CB -0.452 38.254 39.000 -0.490 0.000 0.987 109 F HN 0.167 nan 8.300 nan 0.000 0.475 110 Y N 0.102 120.148 120.300 -0.423 0.000 2.314 110 Y HA -0.164 4.374 4.550 -0.019 0.000 0.293 110 Y C 2.431 177.780 175.900 -0.919 0.000 1.129 110 Y CA 1.023 58.532 58.100 -0.984 0.000 1.201 110 Y CB -0.654 37.242 38.460 -0.939 0.000 0.999 110 Y HN 0.034 nan 8.280 nan 0.000 0.541 111 D N 0.438 120.777 120.400 -0.102 0.000 2.116 111 D HA -0.183 4.446 4.640 -0.019 0.000 0.193 111 D C 1.545 177.787 176.300 -0.097 0.000 0.998 111 D CA 1.636 55.688 54.000 0.086 0.000 0.836 111 D CB -0.260 40.638 40.800 0.163 0.000 0.951 111 D HN 0.346 nan 8.370 nan 0.000 0.449 112 D N 0.044 120.296 120.400 -0.247 0.000 2.097 112 D HA -0.124 4.505 4.640 -0.019 0.000 0.195 112 D C 2.165 178.252 176.300 -0.356 0.000 0.989 112 D CA 0.300 54.155 54.000 -0.242 0.000 0.827 112 D CB -0.419 40.238 40.800 -0.237 0.000 0.966 112 D HN 0.143 nan 8.370 nan 0.000 0.456 113 L N 0.293 121.012 121.223 -0.840 0.000 1.994 113 L HA -0.151 4.177 4.340 -0.019 0.000 0.208 113 L C 2.043 178.842 176.870 -0.118 0.000 1.071 113 L CA 1.599 55.985 54.840 -0.757 0.000 0.745 113 L CB -0.783 40.641 42.059 -1.060 0.000 0.892 113 L HN -0.124 nan 8.230 nan 0.000 0.431 114 F N 0.235 120.117 119.950 -0.114 0.000 2.134 114 F HA -0.162 4.354 4.527 -0.019 0.000 0.299 114 F C 2.407 178.229 175.800 0.038 0.000 1.097 114 F CA 1.064 59.056 58.000 -0.013 0.000 1.264 114 F CB -1.459 37.501 39.000 -0.067 0.000 1.001 114 F HN 0.196 nan 8.300 nan 0.000 0.479 115 D N 0.045 120.561 120.400 0.192 0.000 2.123 115 D HA -0.181 4.448 4.640 -0.019 0.000 0.196 115 D C 2.187 178.561 176.300 0.124 0.000 0.992 115 D CA 1.304 55.384 54.000 0.134 0.000 0.833 115 D CB -0.302 40.548 40.800 0.084 0.000 0.954 115 D HN 0.232 nan 8.370 nan 0.000 0.455 116 E N -0.021 120.269 120.200 0.149 0.000 2.072 116 E HA -0.110 4.229 4.350 -0.019 0.000 0.191 116 E C 2.095 178.861 176.600 0.277 0.000 0.985 116 E CA 0.781 57.296 56.400 0.191 0.000 0.801 116 E CB -0.318 29.550 29.700 0.279 0.000 0.750 116 E HN 0.208 nan 8.360 nan 0.000 0.452 117 C N -0.014 119.467 119.300 0.301 0.000 2.413 117 C HA -0.112 4.337 4.460 -0.019 0.000 0.277 117 C C 2.595 177.756 174.990 0.284 0.000 1.228 117 C CA 0.776 59.998 59.018 0.340 0.000 1.731 117 C CB -1.138 26.821 27.740 0.364 0.000 2.042 117 C HN 0.449 nan 8.230 nan 0.000 0.468 118 L N 0.383 121.728 121.223 0.203 0.000 2.191 118 L HA -0.153 4.176 4.340 -0.019 0.000 0.212 118 L C 2.568 179.484 176.870 0.077 0.000 1.103 118 L CA 1.306 56.228 54.840 0.138 0.000 0.769 118 L CB -0.579 41.548 42.059 0.114 0.000 0.908 118 L HN 0.432 nan 8.230 nan 0.000 0.438 119 K N -0.409 120.001 120.400 0.016 0.000 2.152 119 K HA -0.186 4.123 4.320 -0.019 0.000 0.206 119 K C 1.242 177.695 176.600 -0.245 0.000 1.048 119 K CA 1.531 57.715 56.287 -0.171 0.000 0.933 119 K CB -0.101 32.189 32.500 -0.351 0.000 0.721 119 K HN 0.300 nan 8.250 nan 0.000 0.447 120 Y N -0.436 119.900 120.300 0.061 0.000 2.524 120 Y HA 0.206 4.745 4.550 -0.018 0.000 0.266 120 Y C 1.162 177.106 175.900 0.074 0.000 1.180 120 Y CA 0.076 58.210 58.100 0.057 0.000 1.244 120 Y CB 0.764 39.256 38.460 0.053 0.000 1.125 120 Y HN 0.171 nan 8.280 nan 0.000 0.524 121 G N 1.176 110.085 108.800 0.181 0.000 2.160 121 G HA2 -0.309 3.640 3.960 -0.019 0.000 0.251 121 G HA3 -0.309 3.640 3.960 -0.019 0.000 0.251 121 G C -0.066 174.943 174.900 0.183 0.000 1.008 121 G CA 0.034 45.225 45.100 0.151 0.000 0.724 121 G HN 0.378 nan 8.290 nan 0.000 0.514 122 I N 1.082 121.790 120.570 0.230 0.000 2.304 122 I HA 0.241 4.400 4.170 -0.019 0.000 0.291 122 I C 0.190 176.439 176.117 0.219 0.000 1.018 122 I CA -0.747 60.705 61.300 0.255 0.000 1.260 122 I CB 0.996 39.191 38.000 0.326 0.000 1.390 122 I HN -0.030 nan 8.210 nan 0.000 0.475 123 E N 8.193 128.503 120.200 0.184 0.000 2.257 123 E HA 0.218 4.557 4.350 -0.019 0.000 0.278 123 E C -2.274 174.393 176.600 0.112 0.000 1.049 123 E CA -1.775 54.712 56.400 0.145 0.000 0.876 123 E CB 0.577 30.400 29.700 0.205 0.000 1.035 123 E HN 0.243 nan 8.360 nan 0.000 0.419 124 P HA 0.036 nan 4.420 nan 0.000 0.271 124 P C -0.659 176.505 177.300 -0.227 0.000 1.216 124 P CA -0.083 62.915 63.100 -0.169 0.000 0.776 124 P CB 0.700 32.032 31.700 -0.615 0.000 0.881 125 V N 4.263 124.022 119.914 -0.260 0.000 2.483 125 V HA 0.304 4.412 4.120 -0.019 0.000 0.297 125 V C -0.133 175.728 176.094 -0.388 0.000 1.027 125 V CA -0.577 61.561 62.300 -0.270 0.000 0.855 125 V CB 2.142 33.821 31.823 -0.240 0.000 0.995 125 V HN 0.195 nan 8.190 nan 0.000 0.424 126 V N 3.824 123.448 119.914 -0.483 0.000 2.448 126 V HA 0.464 4.573 4.120 -0.019 0.000 0.295 126 V C 0.225 176.204 176.094 -0.192 0.000 1.025 126 V CA -0.348 61.691 62.300 -0.435 0.000 0.859 126 V CB 2.251 33.599 31.823 -0.790 0.000 0.988 126 V HN 0.926 nan 8.190 nan 0.000 0.431 127 T N 6.209 120.701 114.554 -0.103 0.000 2.767 127 T HA 0.454 4.792 4.350 -0.019 0.000 0.288 127 T C 1.167 175.876 174.700 0.015 0.000 0.963 127 T CA -0.342 61.740 62.100 -0.029 0.000 1.019 127 T CB 1.514 70.386 68.868 0.006 0.000 0.923 127 T HN 0.395 nan 8.240 nan 0.000 0.468 128 L N 1.708 122.929 121.223 -0.003 0.000 2.095 128 L HA 0.125 4.454 4.340 -0.019 0.000 0.204 128 L C 1.515 178.506 176.870 0.201 0.000 1.080 128 L CA 0.727 55.561 54.840 -0.009 0.000 0.759 128 L CB 0.076 41.996 42.059 -0.231 0.000 0.914 128 L HN 0.510 nan 8.230 nan 0.000 0.439 129 S N -0.956 114.798 115.700 0.090 0.000 2.596 129 S HA 0.290 4.749 4.470 -0.019 0.000 0.318 129 S C -0.905 173.779 174.600 0.140 0.000 1.097 129 S CA -0.503 57.819 58.200 0.204 0.000 1.080 129 S CB 0.237 63.504 63.200 0.113 0.000 0.991 129 S HN 0.192 nan 8.310 nan 0.000 0.471 130 H N 5.476 124.610 119.070 0.107 0.000 2.569 130 H HA 0.275 4.820 4.556 -0.018 0.000 0.247 130 H C -0.577 174.758 175.328 0.012 0.000 1.346 130 H CA -1.000 54.997 56.048 -0.085 0.000 1.502 130 H CB -0.645 29.102 29.762 -0.025 0.000 1.512 130 H HN 0.711 nan 8.280 nan 0.000 0.502 131 F N 1.753 121.841 119.950 0.229 0.000 3.067 131 F HA -0.268 4.248 4.527 -0.019 0.000 0.279 131 F C 0.765 176.424 175.800 -0.235 0.000 0.945 131 F CA 1.399 59.391 58.000 -0.014 0.000 0.948 131 F CB -2.112 36.893 39.000 0.008 0.000 0.898 131 F HN 0.709 nan 8.300 nan 0.000 0.746 132 E N -0.922 119.347 120.200 0.116 0.000 3.625 132 E HA 0.354 4.693 4.350 -0.019 0.000 0.166 132 E C -0.075 176.591 176.600 0.110 0.000 0.978 132 E CA -0.536 55.890 56.400 0.042 0.000 1.429 132 E CB -0.541 29.220 29.700 0.101 0.000 1.100 132 E HN 0.370 nan 8.360 nan 0.000 0.428 133 L N -1.758 119.505 121.223 0.067 0.000 2.464 133 L HA 0.572 4.901 4.340 -0.019 0.000 0.264 133 L C -2.460 174.228 176.870 -0.304 0.000 1.199 133 L CA -1.981 52.763 54.840 -0.160 0.000 0.818 133 L CB -0.580 41.366 42.059 -0.188 0.000 1.102 133 L HN -0.230 nan 8.230 nan 0.000 0.473 134 P HA -0.042 nan 4.420 nan 0.000 0.267 134 P C -0.307 176.911 177.300 -0.137 0.000 1.209 134 P CA 0.212 63.124 63.100 -0.314 0.000 0.763 134 P CB 0.171 31.606 31.700 -0.442 0.000 0.816 135 Y N 4.068 124.304 120.300 -0.106 0.000 2.333 135 Y HA -0.275 4.264 4.550 -0.018 0.000 0.290 135 Y C 2.334 178.222 175.900 -0.019 0.000 1.144 135 Y CA 1.772 59.844 58.100 -0.046 0.000 1.228 135 Y CB -0.664 37.809 38.460 0.022 0.000 0.985 135 Y HN 0.535 nan 8.280 nan 0.000 0.542 136 H N 0.153 119.150 119.070 -0.121 0.000 2.387 136 H HA -0.166 4.378 4.556 -0.019 0.000 0.299 136 H C 1.978 177.208 175.328 -0.163 0.000 1.099 136 H CA 2.008 57.960 56.048 -0.161 0.000 1.315 136 H CB -0.207 29.498 29.762 -0.095 0.000 1.380 136 H HN 0.429 nan 8.280 nan 0.000 0.513 137 L N 0.174 121.315 121.223 -0.137 0.000 2.131 137 L HA -0.148 4.181 4.340 -0.019 0.000 0.210 137 L C 2.876 179.659 176.870 -0.144 0.000 1.092 137 L CA 0.735 55.523 54.840 -0.086 0.000 0.759 137 L CB -0.361 41.573 42.059 -0.209 0.000 0.903 137 L HN 0.127 nan 8.230 nan 0.000 0.435 138 V N 0.046 119.801 119.914 -0.265 0.000 2.270 138 V HA -0.271 3.837 4.120 -0.019 0.000 0.245 138 V C 2.774 178.681 176.094 -0.312 0.000 1.043 138 V CA 2.456 64.597 62.300 -0.265 0.000 1.014 138 V CB -0.918 30.735 31.823 -0.284 0.000 0.645 138 V HN 0.661 nan 8.190 nan 0.000 0.447 139 T N -2.228 112.027 114.554 -0.498 0.000 2.857 139 T HA -0.128 4.211 4.350 -0.019 0.000 0.266 139 T C 1.685 176.165 174.700 -0.366 0.000 1.048 139 T CA 1.232 63.085 62.100 -0.411 0.000 1.139 139 T CB -0.201 68.403 68.868 -0.441 0.000 0.874 139 T HN 0.409 nan 8.240 nan 0.000 0.455 140 E N 0.413 120.310 120.200 -0.506 0.000 2.122 140 E HA 0.091 4.429 4.350 -0.019 0.000 0.190 140 E C 1.195 177.386 176.600 -0.682 0.000 0.977 140 E CA 0.951 56.947 56.400 -0.673 0.000 0.820 140 E CB -0.080 28.983 29.700 -1.061 0.000 0.770 140 E HN 0.751 nan 8.360 nan 0.000 0.462 141 Y N -1.059 119.132 120.300 -0.181 0.000 2.432 141 Y HA 0.344 4.882 4.550 -0.019 0.000 0.252 141 Y C 1.233 177.086 175.900 -0.078 0.000 1.097 141 Y CA 0.237 58.284 58.100 -0.088 0.000 1.250 141 Y CB 1.246 39.689 38.460 -0.028 0.000 1.245 141 Y HN 0.087 nan 8.280 nan 0.000 0.522 142 G N 0.613 109.419 108.800 0.010 0.000 2.171 142 G HA2 0.056 4.005 3.960 -0.019 0.000 0.238 142 G HA3 0.056 4.005 3.960 -0.019 0.000 0.238 142 G C 0.876 175.786 174.900 0.017 0.000 1.039 142 G CA 0.136 45.236 45.100 -0.000 0.000 0.759 142 G HN 1.031 nan 8.290 nan 0.000 0.501 143 G N -0.715 108.076 108.800 -0.014 0.000 2.564 143 G HA2 -0.126 3.823 3.960 -0.019 0.000 0.273 143 G HA3 -0.126 3.823 3.960 -0.019 0.000 0.273 143 G C 0.575 175.471 174.900 -0.008 0.000 1.242 143 G CA 0.543 45.621 45.100 -0.036 0.000 0.951 143 G HN 1.092 nan 8.290 nan 0.000 0.564 144 F N 2.393 122.382 119.950 0.065 0.000 2.769 144 F HA 0.220 4.735 4.527 -0.019 0.000 0.304 144 F C 2.781 178.715 175.800 0.223 0.000 1.158 144 F CA 1.540 59.617 58.000 0.127 0.000 1.398 144 F CB 0.016 39.073 39.000 0.096 0.000 1.094 144 F HN 0.576 nan 8.300 nan 0.000 0.553 145 T N -3.291 111.438 114.554 0.291 0.000 3.148 145 T HA -0.022 4.317 4.350 -0.019 0.000 0.253 145 T C 0.714 175.632 174.700 0.363 0.000 1.134 145 T CA 0.047 62.321 62.100 0.290 0.000 1.051 145 T CB -0.335 68.620 68.868 0.144 0.000 0.959 145 T HN 0.035 nan 8.240 nan 0.000 0.525 146 N N 1.150 119.984 118.700 0.223 0.000 2.372 146 N HA 0.289 5.018 4.740 -0.019 0.000 0.285 146 N C 0.790 176.105 175.510 -0.325 0.000 1.008 146 N CA -0.716 52.356 53.050 0.036 0.000 0.880 146 N CB 1.772 40.284 38.487 0.043 0.000 1.239 146 N HN 0.190 nan 8.380 nan 0.000 0.484 147 R N 3.147 123.290 120.500 -0.595 0.000 2.159 147 R HA -0.064 4.264 4.340 -0.019 0.000 0.237 147 R C 0.906 176.870 176.300 -0.560 0.000 1.131 147 R CA 1.502 57.042 56.100 -0.932 0.000 0.982 147 R CB 0.209 30.145 30.300 -0.607 0.000 0.868 147 R HN 0.529 nan 8.270 nan 0.000 0.453 148 K N -0.281 119.834 120.400 -0.473 0.000 2.280 148 K HA -0.061 4.247 4.320 -0.019 0.000 0.202 148 K C 1.776 177.726 176.600 -1.083 0.000 1.047 148 K CA 1.115 57.008 56.287 -0.657 0.000 0.942 148 K CB 0.157 32.329 32.500 -0.547 0.000 0.739 148 K HN 0.063 nan 8.250 nan 0.000 0.457 149 V N 1.629 121.078 119.914 -0.774 0.000 2.809 149 V HA -0.177 3.932 4.120 -0.019 0.000 0.256 149 V C 1.991 177.873 176.094 -0.354 0.000 1.080 149 V CA 1.191 63.104 62.300 -0.645 0.000 1.102 149 V CB -0.438 31.013 31.823 -0.620 0.000 0.705 149 V HN 0.276 nan 8.190 nan 0.000 0.475 150 I N 0.275 120.715 120.570 -0.218 0.000 2.127 150 I HA -0.274 3.885 4.170 -0.019 0.000 0.241 150 I C 2.298 178.476 176.117 0.101 0.000 1.075 150 I CA 1.838 63.206 61.300 0.115 0.000 1.334 150 I CB -0.492 37.519 38.000 0.019 0.000 1.040 150 I HN 0.301 nan 8.210 nan 0.000 0.405 151 D N 0.591 120.903 120.400 -0.148 0.000 2.144 151 D HA -0.165 4.464 4.640 -0.019 0.000 0.199 151 D C 2.056 178.391 176.300 0.058 0.000 0.984 151 D CA 1.345 55.286 54.000 -0.097 0.000 0.834 151 D CB -0.263 40.398 40.800 -0.232 0.000 0.955 151 D HN 0.194 nan 8.370 nan 0.000 0.465 152 F N -0.036 119.936 119.950 0.036 0.000 2.134 152 F HA -0.065 4.451 4.527 -0.019 0.000 0.299 152 F C 2.189 178.115 175.800 0.211 0.000 1.097 152 F CA 0.130 58.172 58.000 0.070 0.000 1.264 152 F CB -1.260 37.754 39.000 0.024 0.000 1.001 152 F HN -0.040 nan 8.300 nan 0.000 0.479 153 F N 0.545 120.715 119.950 0.367 0.000 2.146 153 F HA -0.136 4.379 4.527 -0.019 0.000 0.298 153 F C 2.177 178.016 175.800 0.065 0.000 1.096 153 F CA 1.200 59.320 58.000 0.200 0.000 1.275 153 F CB -0.592 38.669 39.000 0.434 0.000 1.008 153 F HN -0.223 nan 8.300 nan 0.000 0.480 154 V N 0.257 120.248 119.914 0.128 0.000 2.515 154 V HA -0.302 3.807 4.120 -0.019 0.000 0.250 154 V C 2.467 178.522 176.094 -0.066 0.000 1.058 154 V CA 2.216 64.508 62.300 -0.014 0.000 1.064 154 V CB -1.144 30.756 31.823 0.128 0.000 0.675 154 V HN 0.547 nan 8.190 nan 0.000 0.461 155 H N -0.818 118.189 119.070 -0.106 0.000 2.326 155 H HA -0.212 4.332 4.556 -0.018 0.000 0.301 155 H C 2.311 177.552 175.328 -0.145 0.000 1.081 155 H CA 2.000 57.985 56.048 -0.105 0.000 1.334 155 H CB -0.043 29.654 29.762 -0.108 0.000 1.385 155 H HN 0.407 nan 8.280 nan 0.000 0.504 156 F N 1.806 121.451 119.950 -0.509 0.000 2.065 156 F HA -0.224 4.292 4.527 -0.019 0.000 0.298 156 F C 2.519 177.987 175.800 -0.554 0.000 1.112 156 F CA 1.704 59.392 58.000 -0.520 0.000 1.212 156 F CB -1.071 37.466 39.000 -0.772 0.000 0.975 156 F HN 0.216 nan 8.300 nan 0.000 0.476 157 A N 0.122 122.277 122.820 -1.109 0.000 1.865 157 A HA -0.270 4.039 4.320 -0.019 0.000 0.217 157 A C 2.311 179.368 177.584 -0.878 0.000 1.191 157 A CA 1.868 53.137 52.037 -1.281 0.000 0.623 157 A CB -1.270 17.083 19.000 -1.077 0.000 0.826 157 A HN 0.621 nan 8.150 nan 0.000 0.444 158 E N -0.245 119.739 120.200 -0.359 0.000 2.058 158 E HA -0.171 4.168 4.350 -0.019 0.000 0.194 158 E C 1.909 178.427 176.600 -0.137 0.000 0.997 158 E CA 1.665 58.015 56.400 -0.083 0.000 0.801 158 E CB -0.200 29.513 29.700 0.021 0.000 0.746 158 E HN 0.306 nan 8.360 nan 0.000 0.450 159 V N 0.653 120.461 119.914 -0.176 0.000 2.287 159 V HA -0.372 3.736 4.120 -0.019 0.000 0.248 159 V C 2.597 178.586 176.094 -0.175 0.000 1.053 159 V CA 1.882 64.112 62.300 -0.116 0.000 1.027 159 V CB -0.539 31.275 31.823 -0.015 0.000 0.646 159 V HN 0.567 nan 8.190 nan 0.000 0.447 160 C N -0.619 118.507 119.300 -0.290 0.000 2.413 160 C HA -0.158 4.291 4.460 -0.019 0.000 0.276 160 C C 2.483 177.400 174.990 -0.122 0.000 1.236 160 C CA 0.731 59.660 59.018 -0.149 0.000 1.735 160 C CB -1.352 26.212 27.740 -0.293 0.000 2.031 160 C HN 0.527 nan 8.230 nan 0.000 0.474 161 F N 1.384 121.100 119.950 -0.389 0.000 2.095 161 F HA -0.135 4.381 4.527 -0.019 0.000 0.298 161 F C 2.598 178.274 175.800 -0.208 0.000 1.104 161 F CA 1.501 59.209 58.000 -0.487 0.000 1.232 161 F CB -0.979 37.685 39.000 -0.559 0.000 0.987 161 F HN 0.195 nan 8.300 nan 0.000 0.475 162 R N -0.433 120.071 120.500 0.007 0.000 2.073 162 R HA -0.182 4.147 4.340 -0.019 0.000 0.234 162 R C 2.305 178.560 176.300 -0.075 0.000 1.134 162 R CA 1.568 57.653 56.100 -0.025 0.000 0.952 162 R CB -0.403 29.877 30.300 -0.034 0.000 0.850 162 R HN 0.064 nan 8.270 nan 0.000 0.433 163 R N 0.091 120.460 120.500 -0.218 0.000 2.092 163 R HA -0.112 4.217 4.340 -0.019 0.000 0.231 163 R C 0.644 176.714 176.300 -0.384 0.000 1.119 163 R CA 1.536 57.363 56.100 -0.454 0.000 0.970 163 R CB -0.023 29.732 30.300 -0.909 0.000 0.864 163 R HN 0.255 nan 8.270 nan 0.000 0.440 164 Y N 0.410 120.862 120.300 0.254 0.000 2.636 164 Y HA 0.241 4.781 4.550 -0.018 0.000 0.260 164 Y C 1.003 177.096 175.900 0.322 0.000 1.177 164 Y CA -0.487 57.808 58.100 0.325 0.000 1.209 164 Y CB -0.035 38.700 38.460 0.457 0.000 1.166 164 Y HN 0.101 nan 8.280 nan 0.000 0.531 165 K N -0.635 119.942 120.400 0.295 0.000 2.280 165 K HA -0.126 4.183 4.320 -0.019 0.000 0.202 165 K C 0.041 176.750 176.600 0.183 0.000 1.047 165 K CA 1.966 58.388 56.287 0.226 0.000 0.942 165 K CB 0.045 32.602 32.500 0.095 0.000 0.739 165 K HN 0.117 nan 8.250 nan 0.000 0.457 166 D N 0.371 120.870 120.400 0.165 0.000 2.395 166 D HA 0.100 4.729 4.640 -0.019 0.000 0.213 166 D C 0.720 177.092 176.300 0.119 0.000 1.110 166 D CA 0.222 54.291 54.000 0.115 0.000 0.835 166 D CB 0.772 41.624 40.800 0.086 0.000 0.965 166 D HN 0.309 nan 8.370 nan 0.000 0.505 167 K N -0.296 120.203 120.400 0.164 0.000 2.474 167 K HA 0.192 4.501 4.320 -0.019 0.000 0.202 167 K C 0.124 176.698 176.600 -0.044 0.000 1.248 167 K CA 0.228 56.581 56.287 0.110 0.000 0.946 167 K CB 2.301 34.938 32.500 0.228 0.000 1.102 167 K HN -0.166 nan 8.250 nan 0.000 0.541 168 V N 2.452 122.344 119.914 -0.036 0.000 2.407 168 V HA 0.207 4.316 4.120 -0.019 0.000 0.291 168 V C 0.265 176.292 176.094 -0.111 0.000 1.018 168 V CA -0.582 61.527 62.300 -0.318 0.000 0.842 168 V CB 1.608 32.931 31.823 -0.834 0.000 0.996 168 V HN 0.122 nan 8.190 nan 0.000 0.426 169 K N 2.949 123.173 120.400 -0.293 0.000 2.323 169 K HA 0.195 4.504 4.320 -0.019 0.000 0.197 169 K C -0.620 175.686 176.600 -0.490 0.000 1.043 169 K CA 0.810 56.838 56.287 -0.432 0.000 0.997 169 K CB 0.318 32.311 32.500 -0.844 0.000 0.807 169 K HN 0.597 nan 8.250 nan 0.000 0.497 170 Y N -0.529 119.713 120.300 -0.098 0.000 2.331 170 Y HA 0.302 4.841 4.550 -0.019 0.000 0.334 170 Y C -0.556 175.250 175.900 -0.157 0.000 0.960 170 Y CA -1.296 56.817 58.100 0.021 0.000 1.130 170 Y CB 0.881 39.341 38.460 0.000 0.000 1.164 170 Y HN -0.070 nan 8.280 nan 0.000 0.458 174 F N 3.152 123.057 119.950 -0.074 0.000 2.375 174 F HA 0.672 5.188 4.527 -0.019 0.000 0.361 174 F C 0.288 175.983 175.800 -0.175 0.000 1.117 174 F CA -1.051 56.875 58.000 -0.122 0.000 1.037 174 F CB 1.285 40.180 39.000 -0.175 0.000 1.192 174 F HN 0.280 nan 8.300 nan 0.000 0.452 175 N N 2.966 121.578 118.700 -0.146 0.000 2.412 175 N HA -0.058 4.671 4.740 -0.019 0.000 0.258 175 N C 0.014 175.393 175.510 -0.219 0.000 1.236 175 N CA 0.610 53.428 53.050 -0.387 0.000 0.882 175 N CB 0.159 38.019 38.487 -1.045 0.000 1.066 175 N HN 0.668 nan 8.380 nan 0.000 0.465 176 E N 1.715 121.816 120.200 -0.166 0.000 2.165 176 E HA -0.303 4.036 4.350 -0.019 0.000 0.203 176 E C 0.808 177.378 176.600 -0.050 0.000 1.335 176 E CA 0.167 56.542 56.400 -0.042 0.000 0.708 176 E CB -1.223 28.517 29.700 0.067 0.000 1.105 176 E HN 0.645 nan 8.360 nan 0.000 0.346 177 I N 1.246 121.745 120.570 -0.118 0.000 2.423 177 I HA -0.295 3.864 4.170 -0.019 0.000 0.254 177 I C 1.943 177.670 176.117 -0.651 0.000 1.151 177 I CA 1.910 63.067 61.300 -0.238 0.000 1.421 177 I CB -0.023 37.893 38.000 -0.140 0.000 1.079 177 I HN 0.349 nan 8.210 nan 0.000 0.431 178 N N 0.040 118.270 118.700 -0.784 0.000 2.398 178 N HA -0.120 4.609 4.740 -0.019 0.000 0.188 178 N C 1.091 176.329 175.510 -0.454 0.000 1.122 178 N CA 0.340 52.652 53.050 -1.231 0.000 0.866 178 N CB -0.850 37.146 38.487 -0.818 0.000 0.970 178 N HN 0.300 nan 8.380 nan 0.000 0.462 179 N N 1.959 120.540 118.700 -0.198 0.000 2.137 179 N HA -0.214 4.515 4.740 -0.019 0.000 0.190 179 N C 1.589 177.108 175.510 0.015 0.000 1.017 179 N CA 1.350 54.390 53.050 -0.018 0.000 0.859 179 N CB -0.307 38.229 38.487 0.081 0.000 1.002 179 N HN 0.707 nan 8.380 nan 0.000 0.428 180 Q N -0.407 119.385 119.800 -0.013 0.000 2.541 180 Q HA 0.180 4.508 4.340 -0.019 0.000 0.215 180 Q C 1.642 177.753 176.000 0.185 0.000 0.977 180 Q CA 0.871 56.730 55.803 0.092 0.000 0.934 180 Q CB -0.123 28.668 28.738 0.087 0.000 0.988 180 Q HN 0.234 nan 8.270 nan 0.000 0.521 181 A N 2.344 125.281 122.820 0.194 0.000 2.032 181 A HA -0.208 4.100 4.320 -0.019 0.000 0.221 181 A C 1.367 179.071 177.584 0.200 0.000 1.165 181 A CA 1.374 53.594 52.037 0.305 0.000 0.645 181 A CB -0.531 18.672 19.000 0.338 0.000 0.807 181 A HN 0.447 nan 8.150 nan 0.000 0.453 182 N N 0.096 118.846 118.700 0.084 0.000 2.663 182 N HA 0.190 4.919 4.740 -0.019 0.000 0.250 182 N C 0.115 175.619 175.510 -0.010 0.000 1.129 182 N CA -0.439 52.566 53.050 -0.075 0.000 0.995 182 N CB -0.075 38.377 38.487 -0.058 0.000 1.324 182 N HN 0.516 nan 8.380 nan 0.000 0.512 183 Y N 1.069 121.394 120.300 0.043 0.000 2.482 183 Y HA 0.300 4.839 4.550 -0.019 0.000 0.270 183 Y C 1.300 177.212 175.900 0.021 0.000 1.152 183 Y CA -0.156 57.991 58.100 0.078 0.000 1.292 183 Y CB -0.034 38.469 38.460 0.073 0.000 1.070 183 Y HN 0.281 nan 8.280 nan 0.000 0.528 184 Q N 1.258 120.841 119.800 -0.362 0.000 2.230 184 Q HA 0.020 4.349 4.340 -0.019 0.000 0.202 184 Q C 0.057 176.009 176.000 -0.079 0.000 0.963 184 Q CA 1.167 56.823 55.803 -0.244 0.000 0.866 184 Q CB 0.157 28.688 28.738 -0.344 0.000 0.931 184 Q HN 0.615 nan 8.270 nan 0.000 0.452 185 E N -0.336 119.851 120.200 -0.021 0.000 2.232 185 E HA 0.111 4.449 4.350 -0.019 0.000 0.264 185 E C -0.174 176.521 176.600 0.158 0.000 0.973 185 E CA -0.533 55.898 56.400 0.052 0.000 0.849 185 E CB 1.080 30.803 29.700 0.039 0.000 1.198 185 E HN -0.024 nan 8.360 nan 0.000 0.407 186 D N 0.502 121.006 120.400 0.173 0.000 2.249 186 D HA -0.072 4.557 4.640 -0.019 0.000 0.205 186 D C 1.351 177.784 176.300 0.222 0.000 0.962 186 D CA 0.527 54.658 54.000 0.219 0.000 0.860 186 D CB -0.039 40.845 40.800 0.140 0.000 0.955 186 D HN 0.341 nan 8.370 nan 0.000 0.505 187 F N 2.142 122.135 119.950 0.073 0.000 2.046 187 F HA -0.253 4.262 4.527 -0.019 0.000 0.297 187 F C 2.230 178.048 175.800 0.029 0.000 1.123 187 F CA 1.998 60.027 58.000 0.048 0.000 1.199 187 F CB -0.225 38.773 39.000 -0.002 0.000 0.972 187 F HN -0.038 nan 8.300 nan 0.000 0.474 188 A N 0.286 123.216 122.820 0.184 0.000 1.858 188 A HA -0.080 4.229 4.320 -0.019 0.000 0.216 188 A C -0.205 177.368 177.584 -0.017 0.000 1.190 188 A CA 1.769 53.828 52.037 0.037 0.000 0.617 188 A CB -2.162 16.918 19.000 0.133 0.000 0.827 188 A HN 0.368 nan 8.150 nan 0.000 0.443 189 P HA -0.124 nan 4.420 nan 0.000 0.218 189 P C 1.292 178.605 177.300 0.022 0.000 1.149 189 P CA 0.859 64.007 63.100 0.080 0.000 0.817 189 P CB -0.082 31.729 31.700 0.186 0.000 0.785 190 F N 0.666 120.535 119.950 -0.135 0.000 2.128 190 F HA -0.135 4.381 4.527 -0.019 0.000 0.295 190 F C 2.162 177.853 175.800 -0.181 0.000 1.100 190 F CA 2.031 59.941 58.000 -0.151 0.000 1.260 190 F CB -1.048 37.865 39.000 -0.145 0.000 1.009 190 F HN -0.066 nan 8.300 nan 0.000 0.476 191 T N -2.490 111.838 114.554 -0.377 0.000 2.851 191 T HA -0.083 4.256 4.350 -0.019 0.000 0.262 191 T C 1.731 176.354 174.700 -0.129 0.000 1.043 191 T CA 1.518 63.332 62.100 -0.477 0.000 1.140 191 T CB -0.931 67.278 68.868 -1.098 0.000 0.872 191 T HN 0.306 nan 8.240 nan 0.000 0.446 192 N N 1.038 119.685 118.700 -0.087 0.000 2.188 192 N HA 0.024 4.753 4.740 -0.019 0.000 0.184 192 N C 1.281 176.839 175.510 0.080 0.000 1.018 192 N CA 1.324 54.424 53.050 0.083 0.000 0.858 192 N CB 0.067 38.565 38.487 0.018 0.000 0.989 192 N HN 0.324 nan 8.380 nan 0.000 0.426 193 S N -1.852 113.863 115.700 0.025 0.000 2.787 193 S HA 0.264 4.723 4.470 -0.019 0.000 0.255 193 S C 0.788 175.439 174.600 0.084 0.000 1.051 193 S CA 0.102 58.368 58.200 0.111 0.000 1.124 193 S CB 1.547 64.786 63.200 0.065 0.000 1.104 193 S HN 0.464 nan 8.310 nan 0.000 0.623 194 G N 2.397 111.123 108.800 -0.124 0.000 2.198 194 G HA2 -0.261 3.688 3.960 -0.019 0.000 0.260 194 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.260 194 G C -0.053 174.801 174.900 -0.076 0.000 1.025 194 G CA 0.055 45.011 45.100 -0.240 0.000 0.769 194 G HN 0.546 nan 8.290 nan 0.000 0.507 195 I N 0.498 121.039 120.570 -0.048 0.000 2.352 195 I HA 0.315 4.474 4.170 -0.019 0.000 0.290 195 I C 0.443 176.523 176.117 -0.063 0.000 1.036 195 I CA -0.587 60.638 61.300 -0.124 0.000 1.336 195 I CB 1.434 39.237 38.000 -0.328 0.000 1.407 195 I HN -0.118 nan 8.210 nan 0.000 0.497 196 V N 7.804 127.692 119.914 -0.043 0.000 2.347 196 V HA 0.257 4.366 4.120 -0.019 0.000 0.280 196 V C -0.419 175.642 176.094 -0.056 0.000 1.021 196 V CA -0.622 61.681 62.300 0.004 0.000 0.847 196 V CB 0.791 32.671 31.823 0.095 0.000 0.990 196 V HN 0.363 nan 8.190 nan 0.000 0.444 197 Y N 4.354 124.704 120.300 0.084 0.000 2.309 197 Y HA 0.474 5.013 4.550 -0.019 0.000 0.327 197 Y C 0.708 176.634 175.900 0.043 0.000 1.172 197 Y CA -0.560 57.578 58.100 0.064 0.000 1.280 197 Y CB 0.965 39.465 38.460 0.067 0.000 1.234 197 Y HN 0.627 nan 8.280 nan 0.000 0.512 198 K N -0.013 120.521 120.400 0.223 0.000 2.258 198 K HA 0.577 4.886 4.320 -0.019 0.000 0.236 198 K C -0.890 175.770 176.600 0.100 0.000 1.008 198 K CA -1.272 55.090 56.287 0.125 0.000 0.869 198 K CB 1.086 33.638 32.500 0.086 0.000 1.171 198 K HN 0.287 nan 8.250 nan 0.000 0.447 199 E N -0.159 120.078 120.200 0.062 0.000 2.414 199 E HA 0.193 4.532 4.350 -0.019 0.000 0.263 199 E C 0.797 177.417 176.600 0.033 0.000 1.000 199 E CA 1.923 58.346 56.400 0.038 0.000 0.914 199 E CB 0.469 30.185 29.700 0.027 0.000 0.948 199 E HN 0.802 nan 8.360 nan 0.000 0.444 200 G N 3.523 112.335 108.800 0.019 0.000 2.195 200 G HA2 -0.258 3.691 3.960 -0.019 0.000 0.246 200 G HA3 -0.258 3.691 3.960 -0.019 0.000 0.246 200 G C -0.091 174.819 174.900 0.016 0.000 0.984 200 G CA 0.041 45.150 45.100 0.014 0.000 0.633 200 G HN 0.588 nan 8.290 nan 0.000 0.525 201 D N 1.268 121.687 120.400 0.032 0.000 2.455 201 D HA 0.338 4.967 4.640 -0.019 0.000 0.241 201 D C 0.193 176.488 176.300 -0.009 0.000 1.138 201 D CA 0.061 54.092 54.000 0.052 0.000 0.877 201 D CB 0.814 41.712 40.800 0.163 0.000 1.187 201 D HN 0.180 nan 8.370 nan 0.000 0.451 202 D N 2.351 122.754 120.400 0.006 0.000 2.470 202 D HA 0.025 4.653 4.640 -0.019 0.000 0.226 202 D C 1.023 177.298 176.300 -0.041 0.000 1.196 202 D CA -0.121 53.862 54.000 -0.029 0.000 0.979 202 D CB 0.148 40.932 40.800 -0.026 0.000 1.059 202 D HN 0.259 nan 8.370 nan 0.000 0.515 203 R N 2.065 122.474 120.500 -0.152 0.000 2.105 203 R HA -0.154 4.175 4.340 -0.019 0.000 0.239 203 R C 1.858 178.085 176.300 -0.123 0.000 1.135 203 R CA 1.181 57.110 56.100 -0.284 0.000 0.967 203 R CB 0.077 30.058 30.300 -0.532 0.000 0.861 203 R HN 0.503 nan 8.270 nan 0.000 0.442 204 E N 0.704 120.674 120.200 -0.383 0.000 2.047 204 E HA -0.164 4.174 4.350 -0.019 0.000 0.191 204 E C 1.994 178.521 176.600 -0.122 0.000 0.987 204 E CA 1.069 57.067 56.400 -0.670 0.000 0.799 204 E CB -0.031 29.172 29.700 -0.827 0.000 0.752 204 E HN 0.356 nan 8.360 nan 0.000 0.449 205 A N 1.177 123.966 122.820 -0.052 0.000 1.902 205 A HA -0.078 4.231 4.320 -0.019 0.000 0.217 205 A C 1.468 179.051 177.584 -0.002 0.000 1.181 205 A CA 0.800 52.822 52.037 -0.025 0.000 0.623 205 A CB -0.584 18.367 19.000 -0.081 0.000 0.818 205 A HN 0.267 nan 8.150 nan 0.000 0.443 209 Q N 1.601 121.382 119.800 -0.030 0.000 2.079 209 Q HA 0.010 4.339 4.340 -0.019 0.000 0.200 209 Q C 2.199 178.046 176.000 -0.255 0.000 0.974 209 Q CA 2.273 57.933 55.803 -0.239 0.000 0.840 209 Q CB -0.246 28.339 28.738 -0.255 0.000 0.898 209 Q HN 0.428 nan 8.270 nan 0.000 0.430 210 A N 0.323 123.117 122.820 -0.043 0.000 1.898 210 A HA 0.006 4.314 4.320 -0.019 0.000 0.216 210 A C 2.310 179.895 177.584 0.001 0.000 1.181 210 A CA 1.752 53.826 52.037 0.062 0.000 0.620 210 A CB -1.229 17.837 19.000 0.111 0.000 0.819 210 A HN 0.516 nan 8.150 nan 0.000 0.442 211 A N -0.692 122.168 122.820 0.067 0.000 1.908 211 A HA -0.237 4.072 4.320 -0.019 0.000 0.218 211 A C 2.021 179.652 177.584 0.079 0.000 1.181 211 A CA 2.316 54.424 52.037 0.118 0.000 0.627 211 A CB -0.942 18.302 19.000 0.407 0.000 0.818 211 A HN 0.794 nan 8.150 nan 0.000 0.445 212 H N -1.806 117.302 119.070 0.064 0.000 2.293 212 H HA -0.187 4.358 4.556 -0.019 0.000 0.300 212 H C 1.806 177.130 175.328 -0.006 0.000 1.082 212 H CA 2.310 58.388 56.048 0.051 0.000 1.308 212 H CB -0.384 29.343 29.762 -0.059 0.000 1.375 212 H HN 0.481 nan 8.280 nan 0.000 0.495 213 Y N 1.113 121.364 120.300 -0.081 0.000 2.207 213 Y HA -0.162 4.376 4.550 -0.019 0.000 0.287 213 Y C 2.541 178.276 175.900 -0.274 0.000 1.156 213 Y CA 1.552 59.590 58.100 -0.104 0.000 1.182 213 Y CB -0.659 37.893 38.460 0.154 0.000 0.979 213 Y HN 0.464 nan 8.280 nan 0.000 0.521 214 E N -0.786 119.167 120.200 -0.411 0.000 2.106 214 E HA -0.152 4.187 4.350 -0.019 0.000 0.192 214 E C 2.020 178.209 176.600 -0.686 0.000 0.984 214 E CA 0.812 56.580 56.400 -1.054 0.000 0.806 214 E CB -0.266 28.497 29.700 -1.562 0.000 0.750 214 E HN 0.198 nan 8.360 nan 0.000 0.458 215 L N 0.244 121.203 121.223 -0.440 0.000 2.046 215 L HA -0.172 4.157 4.340 -0.019 0.000 0.208 215 L C 2.262 179.003 176.870 -0.216 0.000 1.077 215 L CA 1.269 55.898 54.840 -0.350 0.000 0.747 215 L CB -0.732 41.132 42.059 -0.325 0.000 0.896 215 L HN 0.050 nan 8.230 nan 0.000 0.432 216 V N -0.487 119.286 119.914 -0.235 0.000 2.358 216 V HA -0.266 3.842 4.120 -0.019 0.000 0.246 216 V C 2.681 178.794 176.094 0.032 0.000 1.047 216 V CA 1.530 63.764 62.300 -0.110 0.000 1.035 216 V CB -1.117 30.618 31.823 -0.147 0.000 0.658 216 V HN 0.487 nan 8.190 nan 0.000 0.452 217 A N -0.608 122.251 122.820 0.064 0.000 1.902 217 A HA -0.253 4.056 4.320 -0.019 0.000 0.217 217 A C 2.567 180.369 177.584 0.364 0.000 1.181 217 A CA 2.283 54.478 52.037 0.263 0.000 0.623 217 A CB -0.846 18.358 19.000 0.339 0.000 0.818 217 A HN 0.487 nan 8.150 nan 0.000 0.443 218 S N -0.379 115.504 115.700 0.306 0.000 2.359 218 S HA -0.099 4.359 4.470 -0.019 0.000 0.224 218 S C 2.198 176.936 174.600 0.230 0.000 1.035 218 S CA 1.785 60.207 58.200 0.371 0.000 1.018 218 S CB -0.522 62.915 63.200 0.394 0.000 0.876 218 S HN 0.860 nan 8.310 nan 0.000 0.448 219 A N 1.598 124.504 122.820 0.144 0.000 1.902 219 A HA -0.062 4.246 4.320 -0.019 0.000 0.217 219 A C 2.244 179.887 177.584 0.099 0.000 1.181 219 A CA 1.450 53.549 52.037 0.102 0.000 0.623 219 A CB -0.610 18.439 19.000 0.082 0.000 0.818 219 A HN 0.641 nan 8.150 nan 0.000 0.443 220 R N -0.548 120.027 120.500 0.126 0.000 2.092 220 R HA -0.034 4.295 4.340 -0.019 0.000 0.231 220 R C 2.428 178.793 176.300 0.107 0.000 1.119 220 R CA 1.098 57.266 56.100 0.113 0.000 0.970 220 R CB -0.422 29.955 30.300 0.129 0.000 0.864 220 R HN 0.513 nan 8.270 nan 0.000 0.440 221 A N 0.737 123.663 122.820 0.177 0.000 1.898 221 A HA -0.086 4.222 4.320 -0.019 0.000 0.216 221 A C 2.339 179.952 177.584 0.048 0.000 1.181 221 A CA 1.127 53.272 52.037 0.181 0.000 0.620 221 A CB -0.450 18.723 19.000 0.289 0.000 0.819 221 A HN 0.098 nan 8.150 nan 0.000 0.442 222 V N 0.245 120.146 119.914 -0.021 0.000 2.332 222 V HA -0.311 3.798 4.120 -0.019 0.000 0.248 222 V C 2.471 178.366 176.094 -0.331 0.000 1.055 222 V CA 2.502 64.653 62.300 -0.249 0.000 1.038 222 V CB -0.682 31.053 31.823 -0.147 0.000 0.651 222 V HN 0.577 nan 8.190 nan 0.000 0.450 223 K N -0.553 119.775 120.400 -0.119 0.000 2.057 223 K HA -0.128 4.181 4.320 -0.019 0.000 0.206 223 K C 2.048 178.579 176.600 -0.115 0.000 1.050 223 K CA 1.516 57.766 56.287 -0.062 0.000 0.935 223 K CB -0.313 32.192 32.500 0.009 0.000 0.715 223 K HN 0.337 nan 8.250 nan 0.000 0.439 224 I N 1.043 121.537 120.570 -0.127 0.000 2.353 224 I HA -0.076 4.082 4.170 -0.019 0.000 0.248 224 I C 1.971 177.877 176.117 -0.351 0.000 1.119 224 I CA 1.229 62.448 61.300 -0.136 0.000 1.417 224 I CB -0.642 37.342 38.000 -0.027 0.000 1.078 224 I HN 0.154 nan 8.210 nan 0.000 0.421 225 G N -0.741 107.591 108.800 -0.781 0.000 2.421 225 G HA2 -0.283 3.665 3.960 -0.019 0.000 0.216 225 G HA3 -0.283 3.665 3.960 -0.019 0.000 0.216 225 G C 1.630 176.055 174.900 -0.792 0.000 1.171 225 G CA 1.207 45.322 45.100 -1.642 0.000 0.775 225 G HN 0.557 nan 8.290 nan 0.000 0.543 226 H N 0.283 119.050 119.070 -0.505 0.000 2.423 226 H HA 0.107 4.652 4.556 -0.019 0.000 0.297 226 H C 2.917 178.115 175.328 -0.217 0.000 1.075 226 H CA 0.473 56.342 56.048 -0.298 0.000 1.342 226 H CB 0.184 29.828 29.762 -0.196 0.000 1.395 226 H HN 0.443 nan 8.280 nan 0.000 0.530 227 A N 0.860 123.635 122.820 -0.076 0.000 1.930 227 A HA -0.124 4.185 4.320 -0.019 0.000 0.217 227 A C 2.304 179.840 177.584 -0.081 0.000 1.175 227 A CA 1.131 53.130 52.037 -0.063 0.000 0.627 227 A CB -0.499 18.469 19.000 -0.053 0.000 0.815 227 A HN 0.316 nan 8.150 nan 0.000 0.443 228 I N -0.997 119.493 120.570 -0.133 0.000 2.252 228 I HA -0.111 4.048 4.170 -0.019 0.000 0.245 228 I C 0.624 176.686 176.117 -0.092 0.000 1.102 228 I CA 1.022 62.255 61.300 -0.111 0.000 1.385 228 I CB -0.028 37.890 38.000 -0.137 0.000 1.064 228 I HN 0.360 nan 8.210 nan 0.000 0.414 229 N N -0.228 118.399 118.700 -0.121 0.000 2.629 229 N HA 0.176 4.905 4.740 -0.019 0.000 0.277 229 N C -2.358 173.116 175.510 -0.060 0.000 1.188 229 N CA -1.596 51.409 53.050 -0.074 0.000 0.835 229 N CB 1.474 39.928 38.487 -0.053 0.000 1.420 229 N HN -0.262 nan 8.380 nan 0.000 0.542 230 P HA 0.030 nan 4.420 nan 0.000 0.228 230 P C 0.490 177.738 177.300 -0.086 0.000 1.151 230 P CA 0.807 63.854 63.100 -0.089 0.000 0.770 230 P CB 0.358 31.999 31.700 -0.099 0.000 0.786 231 N N -0.851 117.824 118.700 -0.041 0.000 2.422 231 N HA 0.031 4.760 4.740 -0.019 0.000 0.181 231 N C 0.573 176.087 175.510 0.007 0.000 1.080 231 N CA 0.237 53.269 53.050 -0.030 0.000 0.893 231 N CB -0.126 38.343 38.487 -0.029 0.000 0.973 231 N HN 0.250 nan 8.380 nan 0.000 0.456 232 L N 2.033 123.283 121.223 0.045 0.000 2.499 232 L HA 0.048 4.377 4.340 -0.019 0.000 0.273 232 L C 0.316 177.303 176.870 0.195 0.000 1.195 232 L CA 0.148 55.048 54.840 0.100 0.000 0.882 232 L CB 0.187 42.226 42.059 -0.033 0.000 1.133 232 L HN -0.045 nan 8.230 nan 0.000 0.483 233 N N 5.566 124.406 118.700 0.234 0.000 2.420 233 N HA 0.417 5.146 4.740 -0.019 0.000 0.249 233 N C -0.641 175.191 175.510 0.537 0.000 1.033 233 N CA -0.130 53.144 53.050 0.372 0.000 0.944 233 N CB 1.668 40.358 38.487 0.337 0.000 1.113 233 N HN 0.430 nan 8.380 nan 0.000 0.502 234 I N 1.138 121.928 120.570 0.367 0.000 2.410 234 I HA 0.402 4.561 4.170 -0.019 0.000 0.286 234 I C 0.763 176.804 176.117 -0.127 0.000 1.009 234 I CA -0.739 60.657 61.300 0.160 0.000 1.111 234 I CB 1.861 39.790 38.000 -0.118 0.000 1.262 234 I HN 0.341 nan 8.210 nan 0.000 0.443 235 G N 4.120 112.624 108.800 -0.492 0.000 2.735 235 G HA2 0.633 4.582 3.960 -0.019 0.000 0.301 235 G HA3 0.633 4.582 3.960 -0.019 0.000 0.301 235 G C -0.401 174.133 174.900 -0.611 0.000 1.279 235 G CA -0.640 43.844 45.100 -1.027 0.000 1.019 235 G HN 0.793 nan 8.290 nan 0.000 0.497 242 P HA 0.286 nan 4.420 nan 0.000 0.266 242 P C -0.548 176.503 177.300 -0.416 0.000 1.195 242 P CA 0.419 63.330 63.100 -0.315 0.000 0.768 242 P CB 0.480 32.100 31.700 -0.133 0.000 0.838 243 I N 3.811 124.249 120.570 -0.221 0.000 2.359 243 I HA 0.228 4.387 4.170 -0.019 0.000 0.284 243 I C -0.255 175.867 176.117 0.008 0.000 1.018 243 I CA -0.908 60.333 61.300 -0.099 0.000 1.173 243 I CB 0.430 38.425 38.000 -0.008 0.000 1.326 243 I HN 0.224 nan 8.210 nan 0.000 0.462 244 Y N 7.258 127.532 120.300 -0.044 0.000 2.299 244 Y HA 0.359 4.898 4.550 -0.019 0.000 0.326 244 Y C -2.018 173.884 175.900 0.002 0.000 1.164 244 Y CA -3.499 54.556 58.100 -0.074 0.000 1.234 244 Y CB 0.128 38.543 38.460 -0.076 0.000 1.219 244 Y HN 0.360 nan 8.280 nan 0.000 0.497 245 P HA 0.112 nan 4.420 nan 0.000 0.275 245 P C -0.026 177.355 177.300 0.135 0.000 1.227 245 P CA 0.062 63.238 63.100 0.125 0.000 0.781 245 P CB 1.318 33.068 31.700 0.083 0.000 0.906 246 A N 3.422 126.323 122.820 0.136 0.000 1.933 246 A HA 0.004 4.312 4.320 -0.019 0.000 0.218 246 A C 1.169 178.825 177.584 0.119 0.000 1.175 246 A CA 2.091 54.212 52.037 0.140 0.000 0.628 246 A CB -1.004 18.072 19.000 0.127 0.000 0.814 246 A HN 0.724 nan 8.150 nan 0.000 0.444 247 T N -5.658 108.952 114.554 0.093 0.000 2.778 247 T HA 0.309 4.647 4.350 -0.019 0.000 0.293 247 T C 0.528 175.260 174.700 0.054 0.000 1.144 247 T CA -0.005 62.139 62.100 0.073 0.000 1.010 247 T CB 0.872 69.784 68.868 0.072 0.000 1.325 247 T HN 0.699 nan 8.240 nan 0.000 0.515 248 C N 0.399 119.724 119.300 0.041 0.000 2.578 248 C HA 0.374 4.822 4.460 -0.019 0.000 0.285 248 C C 0.899 175.912 174.990 0.039 0.000 1.297 248 C CA -1.041 57.996 59.018 0.032 0.000 1.690 248 C CB -2.359 25.392 27.740 0.018 0.000 1.773 248 C HN 0.825 nan 8.230 nan 0.000 0.594 249 N N 2.931 121.661 118.700 0.051 0.000 2.411 249 N HA 0.083 4.812 4.740 -0.019 0.000 0.265 249 N C -1.317 174.229 175.510 0.061 0.000 1.266 249 N CA -1.306 51.778 53.050 0.056 0.000 0.889 249 N CB 0.989 39.516 38.487 0.067 0.000 1.069 249 N HN 0.161 nan 8.380 nan 0.000 0.476 250 P HA -0.161 nan 4.420 nan 0.000 0.217 250 P C 0.723 178.062 177.300 0.065 0.000 1.148 250 P CA 1.697 64.823 63.100 0.044 0.000 0.828 250 P CB 0.277 31.996 31.700 0.031 0.000 0.783 251 K N -0.812 119.654 120.400 0.111 0.000 2.097 251 K HA -0.126 4.182 4.320 -0.019 0.000 0.205 251 K C 1.589 178.321 176.600 0.219 0.000 1.050 251 K CA 1.376 57.790 56.287 0.213 0.000 0.938 251 K CB -0.502 32.136 32.500 0.232 0.000 0.718 251 K HN 0.145 nan 8.250 nan 0.000 0.442 252 D N 1.021 121.508 120.400 0.145 0.000 2.117 252 D HA -0.108 4.521 4.640 -0.019 0.000 0.198 252 D C 1.888 178.258 176.300 0.116 0.000 0.982 252 D CA 0.786 54.867 54.000 0.135 0.000 0.828 252 D CB -0.068 40.798 40.800 0.111 0.000 0.967 252 D HN 0.037 nan 8.370 nan 0.000 0.464 253 I N 0.636 121.257 120.570 0.085 0.000 2.163 253 I HA -0.166 3.993 4.170 -0.019 0.000 0.243 253 I C 1.517 177.664 176.117 0.049 0.000 1.085 253 I CA 0.422 61.758 61.300 0.060 0.000 1.347 253 I CB -1.015 37.008 38.000 0.039 0.000 1.044 253 I HN 0.079 nan 8.210 nan 0.000 0.408 257 Q N 0.718 120.541 119.800 0.039 0.000 2.050 257 Q HA -0.143 4.186 4.340 -0.019 0.000 0.202 257 Q C 1.746 177.742 176.000 -0.005 0.000 0.980 257 Q CA 2.031 57.858 55.803 0.039 0.000 0.840 257 Q CB -0.150 28.605 28.738 0.028 0.000 0.898 257 Q HN 0.665 nan 8.270 nan 0.000 0.424 258 K N 0.152 120.539 120.400 -0.022 0.000 2.148 258 K HA 0.000 4.309 4.320 -0.019 0.000 0.204 258 K C 1.028 177.580 176.600 -0.079 0.000 1.050 258 K CA 0.424 56.679 56.287 -0.053 0.000 0.942 258 K CB -0.076 32.437 32.500 0.022 0.000 0.724 258 K HN 0.240 nan 8.250 nan 0.000 0.446 262 K N 1.425 121.881 120.400 0.093 0.000 2.103 262 K HA 0.042 4.351 4.320 -0.019 0.000 0.204 262 K C 1.750 178.539 176.600 0.315 0.000 1.052 262 K CA 0.951 57.366 56.287 0.212 0.000 0.945 262 K CB 0.030 32.642 32.500 0.187 0.000 0.722 262 K HN 0.073 nan 8.250 nan 0.000 0.443 263 R N -0.549 119.972 120.500 0.034 0.000 2.240 263 R HA -0.005 4.324 4.340 -0.019 0.000 0.203 263 R C 0.719 176.750 176.300 -0.448 0.000 1.011 263 R CA 0.748 56.705 56.100 -0.237 0.000 1.007 263 R CB 0.308 30.224 30.300 -0.639 0.000 0.911 263 R HN 0.184 nan 8.270 nan 0.000 0.468 264 Y N -1.733 118.785 120.300 0.362 0.000 2.588 264 Y HA 0.035 4.574 4.550 -0.019 0.000 0.247 264 Y C 0.955 177.072 175.900 0.361 0.000 1.157 264 Y CA -0.784 57.544 58.100 0.381 0.000 1.215 264 Y CB 0.231 38.895 38.460 0.339 0.000 1.245 264 Y HN 0.115 nan 8.280 nan 0.000 0.534 265 Y N -1.729 118.744 120.300 0.289 0.000 2.315 265 Y HA -0.245 4.294 4.550 -0.019 0.000 0.288 265 Y C 1.271 177.131 175.900 -0.067 0.000 1.154 265 Y CA 0.748 58.892 58.100 0.073 0.000 1.229 265 Y CB -1.356 37.054 38.460 -0.083 0.000 0.980 265 Y HN 0.029 nan 8.280 nan 0.000 0.540 266 F N 1.373 120.859 119.950 -0.775 0.000 2.120 266 F HA -0.218 4.298 4.527 -0.018 0.000 0.300 266 F C 2.742 178.385 175.800 -0.262 0.000 1.095 266 F CA 1.526 59.130 58.000 -0.660 0.000 1.249 266 F CB -0.991 37.736 39.000 -0.456 0.000 0.995 266 F HN 0.249 nan 8.300 nan 0.000 0.480 267 A N 0.033 122.955 122.820 0.170 0.000 1.902 267 A HA -0.182 4.126 4.320 -0.019 0.000 0.217 267 A C 1.996 179.417 177.584 -0.272 0.000 1.181 267 A CA 1.925 53.963 52.037 0.001 0.000 0.623 267 A CB -0.808 18.265 19.000 0.121 0.000 0.818 267 A HN 0.311 nan 8.150 nan 0.000 0.443 268 D N -0.076 120.287 120.400 -0.061 0.000 2.123 268 D HA -0.129 4.500 4.640 -0.019 0.000 0.196 268 D C 2.085 178.242 176.300 -0.239 0.000 0.992 268 D CA 1.652 55.610 54.000 -0.070 0.000 0.833 268 D CB -0.414 40.458 40.800 0.119 0.000 0.954 268 D HN 0.259 nan 8.370 nan 0.000 0.455 269 V N 1.289 121.043 119.914 -0.268 0.000 2.307 269 V HA -0.207 3.902 4.120 -0.019 0.000 0.245 269 V C 2.344 178.304 176.094 -0.224 0.000 1.045 269 V CA 1.434 63.550 62.300 -0.308 0.000 1.024 269 V CB -0.569 30.959 31.823 -0.491 0.000 0.651 269 V HN 0.269 nan 8.190 nan 0.000 0.449 270 H N -0.477 118.460 119.070 -0.222 0.000 2.387 270 H HA -0.090 4.454 4.556 -0.019 0.000 0.299 270 H C 2.211 177.393 175.328 -0.243 0.000 1.099 270 H CA 1.984 57.910 56.048 -0.202 0.000 1.315 270 H CB 0.012 29.643 29.762 -0.220 0.000 1.380 270 H HN 0.320 nan 8.280 nan 0.000 0.513 271 V N -0.125 119.638 119.914 -0.251 0.000 2.436 271 V HA -0.099 4.009 4.120 -0.019 0.000 0.240 271 V C 2.150 178.098 176.094 -0.243 0.000 1.040 271 V CA 1.087 63.175 62.300 -0.353 0.000 1.052 271 V CB -0.136 31.255 31.823 -0.720 0.000 0.707 271 V HN 0.430 nan 8.190 nan 0.000 0.469 272 H N 0.231 119.218 119.070 -0.138 0.000 2.525 272 H HA 0.234 4.779 4.556 -0.019 0.000 0.275 272 H C 2.040 177.356 175.328 -0.020 0.000 0.984 272 H CA 0.883 56.856 56.048 -0.125 0.000 1.264 272 H CB 0.187 29.698 29.762 -0.418 0.000 1.432 272 H HN 0.518 nan 8.280 nan 0.000 0.549 273 G N 0.593 109.431 108.800 0.064 0.000 2.141 273 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.231 273 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.231 273 G C -0.003 175.215 174.900 0.531 0.000 0.984 273 G CA 0.381 45.634 45.100 0.254 0.000 0.660 273 G HN 0.484 nan 8.290 nan 0.000 0.525 274 F N -2.380 117.767 119.950 0.328 0.000 2.668 274 F HA 0.768 5.284 4.527 -0.019 0.000 0.309 274 F C -0.363 175.570 175.800 0.221 0.000 1.117 274 F CA -2.945 55.264 58.000 0.349 0.000 0.951 274 F CB 0.676 39.873 39.000 0.327 0.000 1.323 274 F HN -0.012 nan 8.300 nan 0.000 0.451 275 Y N 1.633 122.082 120.300 0.248 0.000 2.346 275 Y HA 0.409 4.948 4.550 -0.019 0.000 0.330 275 Y C -2.053 173.689 175.900 -0.264 0.000 1.178 275 Y CA -1.503 56.505 58.100 -0.154 0.000 1.331 275 Y CB 0.597 38.713 38.460 -0.573 0.000 1.253 275 Y HN 0.315 nan 8.280 nan 0.000 0.529 276 P HA -0.022 nan 4.420 nan 0.000 0.268 276 P C 0.168 177.096 177.300 -0.620 0.000 1.205 276 P CA 0.062 62.916 63.100 -0.411 0.000 0.771 276 P CB 0.898 32.132 31.700 -0.777 0.000 0.858 277 E N 2.070 122.067 120.200 -0.340 0.000 2.204 277 E HA -0.242 4.096 4.350 -0.019 0.000 0.195 277 E C 1.659 178.113 176.600 -0.243 0.000 0.990 277 E CA 1.387 57.654 56.400 -0.221 0.000 0.821 277 E CB -0.534 29.157 29.700 -0.015 0.000 0.750 277 E HN 0.575 nan 8.360 nan 0.000 0.477 278 H N -0.655 118.340 119.070 -0.126 0.000 2.456 278 H HA -0.090 4.455 4.556 -0.019 0.000 0.296 278 H C 1.655 176.851 175.328 -0.220 0.000 1.079 278 H CA 1.099 57.082 56.048 -0.109 0.000 1.322 278 H CB -0.115 29.613 29.762 -0.056 0.000 1.388 278 H HN 0.173 nan 8.280 nan 0.000 0.538 279 I N 0.998 121.255 120.570 -0.522 0.000 2.202 279 I HA -0.211 3.948 4.170 -0.019 0.000 0.242 279 I C 2.287 177.884 176.117 -0.867 0.000 1.091 279 I CA 0.744 61.586 61.300 -0.763 0.000 1.368 279 I CB -1.153 36.210 38.000 -1.062 0.000 1.058 279 I HN 0.092 nan 8.210 nan 0.000 0.410 280 F N 1.712 121.260 119.950 -0.671 0.000 2.126 280 F HA -0.170 4.346 4.527 -0.019 0.000 0.299 280 F C 2.475 178.136 175.800 -0.232 0.000 1.096 280 F CA 0.991 58.702 58.000 -0.482 0.000 1.255 280 F CB -1.142 37.676 39.000 -0.303 0.000 0.997 280 F HN 0.052 nan 8.300 nan 0.000 0.479 281 K N -0.503 119.914 120.400 0.027 0.000 2.063 281 K HA -0.230 4.079 4.320 -0.019 0.000 0.208 281 K C 2.129 178.751 176.600 0.036 0.000 1.048 281 K CA 1.408 57.716 56.287 0.035 0.000 0.928 281 K CB -1.230 31.299 32.500 0.049 0.000 0.713 281 K HN 0.367 nan 8.250 nan 0.000 0.442 282 Y N -0.017 120.217 120.300 -0.110 0.000 2.145 282 Y HA -0.272 4.267 4.550 -0.019 0.000 0.286 282 Y C 2.052 177.964 175.900 0.020 0.000 1.145 282 Y CA 1.529 59.583 58.100 -0.075 0.000 1.148 282 Y CB -0.129 38.258 38.460 -0.121 0.000 0.981 282 Y HN 0.056 nan 8.280 nan 0.000 0.507 283 W N 1.162 122.389 121.300 -0.122 0.000 2.338 283 W HA -0.175 4.473 4.660 -0.019 0.000 0.304 283 W C 2.293 178.686 176.519 -0.209 0.000 1.212 283 W CA 1.524 58.736 57.345 -0.223 0.000 1.264 283 W CB -1.187 28.174 29.460 -0.164 0.000 1.142 283 W HN 0.282 nan 8.180 nan 0.000 0.512 284 E N -0.293 119.953 120.200 0.077 0.000 2.077 284 E HA -0.223 4.116 4.350 -0.019 0.000 0.193 284 E C 2.213 178.761 176.600 -0.086 0.000 0.989 284 E CA 1.364 57.756 56.400 -0.014 0.000 0.800 284 E CB -0.328 29.360 29.700 -0.020 0.000 0.746 284 E HN 0.167 nan 8.360 nan 0.000 0.452 285 R N 0.740 121.155 120.500 -0.142 0.000 2.081 285 R HA -0.075 4.254 4.340 -0.019 0.000 0.235 285 R C 1.570 177.725 176.300 -0.241 0.000 1.131 285 R CA 1.081 57.046 56.100 -0.226 0.000 0.960 285 R CB 0.257 30.369 30.300 -0.314 0.000 0.856 285 R HN -0.129 nan 8.270 nan 0.000 0.436 286 K N -0.296 119.928 120.400 -0.293 0.000 2.444 286 K HA 0.169 4.478 4.320 -0.019 0.000 0.193 286 K C 0.264 176.767 176.600 -0.162 0.000 1.024 286 K CA 0.666 56.795 56.287 -0.263 0.000 1.077 286 K CB 0.828 33.089 32.500 -0.399 0.000 0.833 286 K HN 0.304 nan 8.250 nan 0.000 0.517 287 A N 1.421 124.163 122.820 -0.131 0.000 2.783 287 A HA -0.203 4.106 4.320 -0.019 0.000 0.292 287 A C 0.189 177.700 177.584 -0.121 0.000 1.495 287 A CA 0.475 52.450 52.037 -0.103 0.000 0.787 287 A CB -2.500 16.449 19.000 -0.086 0.000 1.017 287 A HN 0.338 nan 8.150 nan 0.000 0.516 288 I N 0.671 121.153 120.570 -0.147 0.000 2.352 288 I HA 0.212 4.370 4.170 -0.019 0.000 0.290 288 I C 0.382 176.321 176.117 -0.298 0.000 1.036 288 I CA -0.192 60.960 61.300 -0.246 0.000 1.336 288 I CB 0.887 38.667 38.000 -0.367 0.000 1.407 288 I HN 0.106 nan 8.210 nan 0.000 0.497 289 K N 6.484 126.716 120.400 -0.280 0.000 2.265 289 K HA 0.552 4.861 4.320 -0.019 0.000 0.267 289 K C -0.871 175.518 176.600 -0.351 0.000 0.994 289 K CA -0.619 55.513 56.287 -0.257 0.000 0.860 289 K CB 2.211 34.617 32.500 -0.156 0.000 1.099 289 K HN 0.256 nan 8.250 nan 0.000 0.448 290 V N 2.189 121.860 119.914 -0.406 0.000 2.487 290 V HA 0.063 4.172 4.120 -0.019 0.000 0.298 290 V C -0.287 175.669 176.094 -0.230 0.000 1.028 290 V CA -1.079 60.950 62.300 -0.453 0.000 0.860 290 V CB 1.845 33.173 31.823 -0.824 0.000 0.991 290 V HN 0.631 nan 8.190 nan 0.000 0.427 291 D N 4.392 124.699 120.400 -0.156 0.000 2.346 291 D HA 0.130 4.758 4.640 -0.019 0.000 0.267 291 D C -1.073 175.265 176.300 0.064 0.000 1.320 291 D CA 0.412 54.418 54.000 0.011 0.000 0.951 291 D CB 0.057 40.936 40.800 0.131 0.000 1.079 291 D HN 0.231 nan 8.370 nan 0.000 0.509 292 F N 3.849 123.743 119.950 -0.094 0.000 2.671 292 F HA 0.299 4.814 4.527 -0.019 0.000 0.332 292 F C -0.586 175.231 175.800 0.029 0.000 1.189 292 F CA -0.953 56.997 58.000 -0.084 0.000 0.988 292 F CB 0.938 39.756 39.000 -0.304 0.000 1.258 292 F HN 0.227 nan 8.300 nan 0.000 0.471 293 T N 1.385 116.279 114.554 0.567 0.000 2.936 293 T HA 0.357 4.696 4.350 -0.019 0.000 0.282 293 T C 0.918 175.806 174.700 0.312 0.000 1.003 293 T CA -0.575 61.714 62.100 0.315 0.000 1.005 293 T CB 1.604 70.609 68.868 0.227 0.000 1.097 293 T HN 0.453 nan 8.240 nan 0.000 0.532 294 E N 0.252 120.546 120.200 0.157 0.000 2.160 294 E HA -0.149 4.189 4.350 -0.019 0.000 0.195 294 E C 2.089 178.794 176.600 0.175 0.000 0.991 294 E CA 0.966 57.440 56.400 0.123 0.000 0.810 294 E CB -0.230 29.504 29.700 0.057 0.000 0.742 294 E HN 0.714 nan 8.360 nan 0.000 0.466 295 R N 0.848 121.452 120.500 0.174 0.000 2.092 295 R HA -0.130 4.199 4.340 -0.019 0.000 0.231 295 R C 1.479 177.910 176.300 0.217 0.000 1.119 295 R CA 1.428 57.627 56.100 0.166 0.000 0.970 295 R CB 0.069 30.445 30.300 0.127 0.000 0.864 295 R HN -0.008 nan 8.270 nan 0.000 0.440 296 D N 0.683 121.256 120.400 0.289 0.000 2.123 296 D HA -0.191 4.438 4.640 -0.019 0.000 0.196 296 D C 1.660 178.204 176.300 0.407 0.000 0.992 296 D CA 1.246 55.434 54.000 0.313 0.000 0.833 296 D CB -0.104 40.924 40.800 0.381 0.000 0.954 296 D HN 0.248 nan 8.370 nan 0.000 0.455 297 K N 0.812 121.534 120.400 0.537 0.000 2.032 297 K HA -0.190 4.119 4.320 -0.019 0.000 0.209 297 K C 2.049 178.865 176.600 0.360 0.000 1.048 297 K CA 1.338 57.931 56.287 0.511 0.000 0.927 297 K CB 0.046 32.742 32.500 0.327 0.000 0.712 297 K HN -0.051 nan 8.250 nan 0.000 0.441 298 K N 0.477 121.037 120.400 0.267 0.000 2.026 298 K HA -0.193 4.116 4.320 -0.019 0.000 0.208 298 K C 1.547 178.307 176.600 0.267 0.000 1.048 298 K CA 2.115 58.547 56.287 0.242 0.000 0.929 298 K CB -0.080 32.522 32.500 0.171 0.000 0.713 298 K HN 0.123 nan 8.250 nan 0.000 0.439 299 D N 0.990 121.524 120.400 0.223 0.000 2.104 299 D HA -0.189 4.439 4.640 -0.019 0.000 0.194 299 D C 2.041 178.459 176.300 0.197 0.000 0.994 299 D CA 1.207 55.316 54.000 0.182 0.000 0.830 299 D CB -0.234 40.652 40.800 0.143 0.000 0.959 299 D HN 0.253 nan 8.370 nan 0.000 0.452 300 L N -0.396 120.973 121.223 0.243 0.000 2.042 300 L HA -0.177 4.151 4.340 -0.019 0.000 0.210 300 L C 2.407 179.452 176.870 0.291 0.000 1.076 300 L CA 0.775 55.758 54.840 0.239 0.000 0.749 300 L CB -0.384 41.862 42.059 0.311 0.000 0.893 300 L HN -0.029 nan 8.230 nan 0.000 0.432 301 F N 0.866 120.939 119.950 0.205 0.000 2.234 301 F HA -0.165 4.351 4.527 -0.019 0.000 0.299 301 F C 2.289 178.181 175.800 0.153 0.000 1.087 301 F CA 1.476 59.599 58.000 0.205 0.000 1.340 301 F CB -0.031 39.093 39.000 0.205 0.000 1.031 301 F HN 0.082 nan 8.300 nan 0.000 0.500 302 E N -1.329 118.978 120.200 0.178 0.000 2.474 302 E HA 0.126 4.465 4.350 -0.019 0.000 0.194 302 E C 1.496 178.126 176.600 0.049 0.000 1.041 302 E CA 0.454 56.900 56.400 0.076 0.000 0.874 302 E CB 0.042 29.820 29.700 0.130 0.000 0.914 302 E HN 0.351 nan 8.360 nan 0.000 0.498 303 G N 2.032 110.871 108.800 0.064 0.000 4.044 303 G HA2 0.012 3.960 3.960 -0.019 0.000 0.297 303 G HA3 0.012 3.960 3.960 -0.019 0.000 0.297 303 G C 0.386 175.311 174.900 0.042 0.000 1.101 303 G CA -0.309 44.824 45.100 0.055 0.000 0.884 303 G HN 0.110 nan 8.290 nan 0.000 0.538 304 T N -1.115 113.448 114.554 0.014 0.000 2.860 304 T HA 0.456 4.794 4.350 -0.019 0.000 0.299 304 T C 0.734 175.439 174.700 0.008 0.000 1.045 304 T CA -0.176 61.924 62.100 -0.001 0.000 1.071 304 T CB 1.794 70.636 68.868 -0.045 0.000 0.985 304 T HN 0.594 nan 8.240 nan 0.000 0.537 305 V N -0.075 119.822 119.914 -0.029 0.000 3.036 305 V HA 0.388 4.496 4.120 -0.019 0.000 0.308 305 V C 0.516 176.601 176.094 -0.015 0.000 1.070 305 V CA -0.596 61.666 62.300 -0.063 0.000 1.056 305 V CB 0.960 32.661 31.823 -0.204 0.000 1.084 305 V HN 0.850 nan 8.190 nan 0.000 0.471 306 D N 0.394 120.818 120.400 0.039 0.000 2.249 306 D HA 0.150 4.779 4.640 -0.019 0.000 0.205 306 D C 0.117 176.543 176.300 0.210 0.000 0.962 306 D CA 1.845 55.940 54.000 0.158 0.000 0.860 306 D CB 0.168 41.150 40.800 0.304 0.000 0.955 306 D HN 0.858 nan 8.370 nan 0.000 0.505 307 Y N -2.116 118.190 120.300 0.009 0.000 2.689 307 Y HA 0.516 5.055 4.550 -0.019 0.000 0.333 307 Y C -1.660 174.198 175.900 -0.071 0.000 1.208 307 Y CA -1.373 56.723 58.100 -0.007 0.000 1.055 307 Y CB 0.726 39.216 38.460 0.050 0.000 1.304 307 Y HN -0.348 nan 8.280 nan 0.000 0.455 308 I N 2.703 123.281 120.570 0.014 0.000 2.354 308 I HA 0.539 4.697 4.170 -0.019 0.000 0.286 308 I C 0.415 176.574 176.117 0.069 0.000 1.007 308 I CA -0.742 60.441 61.300 -0.196 0.000 1.167 308 I CB 1.373 39.106 38.000 -0.444 0.000 1.320 308 I HN 0.912 nan 8.210 nan 0.000 0.458 309 G N 6.234 115.026 108.800 -0.013 0.000 2.395 309 G HA2 0.596 4.545 3.960 -0.019 0.000 0.283 309 G HA3 0.596 4.545 3.960 -0.019 0.000 0.283 309 G C -0.930 174.031 174.900 0.102 0.000 1.178 309 G CA -0.153 45.007 45.100 0.101 0.000 0.837 309 G HN 0.565 nan 8.290 nan 0.000 0.518 310 F N 0.246 120.161 119.950 -0.058 0.000 2.631 310 F HA 0.737 5.253 4.527 -0.018 0.000 0.308 310 F C -0.200 175.615 175.800 0.025 0.000 1.097 310 F CA -1.571 56.428 58.000 -0.002 0.000 0.952 310 F CB 1.243 40.310 39.000 0.111 0.000 1.307 310 F HN 0.585 nan 8.300 nan 0.000 0.450 311 S N 1.569 117.353 115.700 0.140 0.000 2.578 311 S HA 0.666 5.125 4.470 -0.019 0.000 0.283 311 S C -1.520 173.184 174.600 0.173 0.000 1.195 311 S CA -0.525 57.662 58.200 -0.022 0.000 1.050 311 S CB 1.487 64.687 63.200 0.001 0.000 1.012 311 S HN 0.930 nan 8.310 nan 0.000 0.511 312 Y N 2.118 122.311 120.300 -0.177 0.000 2.354 312 Y HA 0.596 5.135 4.550 -0.019 0.000 0.330 312 Y C -1.811 173.956 175.900 -0.222 0.000 1.011 312 Y CA -0.899 57.207 58.100 0.010 0.000 1.099 312 Y CB 0.942 39.549 38.460 0.245 0.000 1.179 312 Y HN 0.812 nan 8.280 nan 0.000 0.442 316 F N 0.170 119.932 119.950 -0.313 0.000 2.594 316 F HA 0.876 5.391 4.527 -0.019 0.000 0.335 316 F C 0.084 175.771 175.800 -0.187 0.000 1.058 316 F CA -1.574 56.320 58.000 -0.176 0.000 0.981 316 F CB 1.675 40.617 39.000 -0.097 0.000 1.289 316 F HN 0.604 nan 8.300 nan 0.000 0.490 317 V N 2.598 122.619 119.914 0.179 0.000 2.735 317 V HA 0.556 4.664 4.120 -0.019 0.000 0.310 317 V C -0.723 175.462 176.094 0.152 0.000 1.061 317 V CA -0.839 61.558 62.300 0.161 0.000 0.913 317 V CB 2.535 34.464 31.823 0.178 0.000 1.005 317 V HN 0.678 nan 8.190 nan 0.000 0.428 318 I N 2.854 123.518 120.570 0.157 0.000 2.828 318 I HA 0.725 4.883 4.170 -0.019 0.000 0.302 318 I C -1.539 174.673 176.117 0.159 0.000 1.101 318 I CA -0.227 61.169 61.300 0.160 0.000 1.031 318 I CB 2.447 40.540 38.000 0.154 0.000 1.231 318 I HN 0.978 nan 8.210 nan 0.000 0.427 319 D N 4.566 125.072 120.400 0.177 0.000 2.744 319 D HA 0.448 5.077 4.640 -0.019 0.000 0.304 319 D C -0.843 175.537 176.300 0.134 0.000 1.179 319 D CA -0.571 53.530 54.000 0.168 0.000 1.024 319 D CB 1.608 42.515 40.800 0.178 0.000 1.453 319 D HN 0.466 nan 8.370 nan 0.000 0.529 320 A N -0.194 122.689 122.820 0.105 0.000 2.684 320 A HA 0.110 4.418 4.320 -0.019 0.000 0.288 320 A C 1.163 178.727 177.584 -0.033 0.000 1.337 320 A CA -0.158 51.885 52.037 0.010 0.000 0.946 320 A CB -1.227 17.798 19.000 0.042 0.000 1.093 320 A HN 0.624 nan 8.150 nan 0.000 0.543 321 H N -0.422 118.650 119.070 0.004 0.000 2.428 321 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 321 H C 0.947 176.261 175.328 -0.023 0.000 1.062 321 H CA 0.815 56.860 56.048 -0.005 0.000 1.350 321 H CB -0.244 29.520 29.762 0.003 0.000 1.403 321 H HN 0.483 nan 8.280 nan 0.000 0.533 322 R N 2.204 122.254 120.500 -0.750 0.000 2.449 322 R HA 0.002 4.331 4.340 -0.019 0.000 0.296 322 R C -0.431 175.741 176.300 -0.212 0.000 1.047 322 R CA -0.090 55.725 56.100 -0.475 0.000 1.018 322 R CB 0.582 30.597 30.300 -0.476 0.000 0.962 322 R HN 0.431 nan 8.270 nan 0.000 0.428 323 E N 2.826 122.959 120.200 -0.112 0.000 2.369 323 E HA 0.014 4.353 4.350 -0.019 0.000 0.255 323 E C -0.165 176.382 176.600 -0.088 0.000 1.172 323 E CA -0.567 55.783 56.400 -0.083 0.000 0.932 323 E CB 0.438 30.114 29.700 -0.040 0.000 1.040 323 E HN 0.678 nan 8.360 nan 0.000 0.454 324 N N 1.469 120.120 118.700 -0.082 0.000 2.740 324 N HA -0.203 4.526 4.740 -0.019 0.000 0.248 324 N C -0.783 174.679 175.510 -0.079 0.000 1.062 324 N CA 0.635 53.644 53.050 -0.069 0.000 0.704 324 N CB -1.316 37.149 38.487 -0.036 0.000 0.968 324 N HN 0.420 nan 8.380 nan 0.000 0.547 325 N N 0.051 118.668 118.700 -0.138 0.000 2.642 325 N HA 0.223 4.952 4.740 -0.019 0.000 0.308 325 N C -1.527 173.831 175.510 -0.253 0.000 1.914 325 N CA -1.432 51.529 53.050 -0.148 0.000 0.893 325 N CB 0.659 39.039 38.487 -0.177 0.000 1.322 325 N HN 0.013 nan 8.380 nan 0.000 0.490 326 P HA -0.090 nan 4.420 nan 0.000 0.222 326 P C 0.179 177.264 177.300 -0.358 0.000 1.147 326 P CA 1.047 63.908 63.100 -0.398 0.000 0.790 326 P CB 0.040 31.404 31.700 -0.561 0.000 0.780 327 Y N -2.759 117.616 120.300 0.126 0.000 2.468 327 Y HA 0.241 4.780 4.550 -0.019 0.000 0.268 327 Y C 0.327 176.445 175.900 0.364 0.000 1.177 327 Y CA -0.691 57.557 58.100 0.245 0.000 1.265 327 Y CB -1.087 37.488 38.460 0.191 0.000 1.103 327 Y HN -0.191 nan 8.280 nan 0.000 0.522 328 Y N -0.205 120.192 120.300 0.162 0.000 3.389 328 Y HA -0.283 4.256 4.550 -0.019 0.000 0.213 328 Y C 0.035 176.046 175.900 0.185 0.000 1.272 328 Y CA -0.139 58.043 58.100 0.137 0.000 1.444 328 Y CB -1.942 36.580 38.460 0.103 0.000 1.445 328 Y HN 0.154 nan 8.280 nan 0.000 0.583 329 D N -0.168 120.413 120.400 0.302 0.000 2.378 329 D HA 0.045 4.674 4.640 -0.019 0.000 0.238 329 D C -0.096 176.372 176.300 0.281 0.000 1.180 329 D CA 0.285 54.477 54.000 0.321 0.000 0.895 329 D CB 0.371 41.373 40.800 0.337 0.000 1.192 329 D HN 0.273 nan 8.370 nan 0.000 0.438 330 Y N 1.117 121.495 120.300 0.129 0.000 2.334 330 Y HA 0.413 4.951 4.550 -0.019 0.000 0.336 330 Y C -1.197 174.752 175.900 0.081 0.000 0.960 330 Y CA -0.893 57.259 58.100 0.086 0.000 1.164 330 Y CB 0.492 38.995 38.460 0.071 0.000 1.155 330 Y HN 0.198 nan 8.280 nan 0.000 0.478 331 L N 6.872 127.866 121.223 -0.381 0.000 2.295 331 L HA 0.322 4.651 4.340 -0.019 0.000 0.281 331 L C 1.190 177.595 176.870 -0.774 0.000 1.018 331 L CA -0.341 54.180 54.840 -0.531 0.000 0.841 331 L CB 1.678 43.587 42.059 -0.250 0.000 1.218 331 L HN 0.730 nan 8.230 nan 0.000 0.424 332 E N 1.201 120.799 120.200 -1.003 0.000 2.209 332 E HA -0.215 4.124 4.350 -0.019 0.000 0.196 332 E C 1.471 177.850 176.600 -0.367 0.000 0.993 332 E CA 1.885 57.882 56.400 -0.673 0.000 0.819 332 E CB 0.371 29.836 29.700 -0.392 0.000 0.745 332 E HN 0.777 nan 8.360 nan 0.000 0.477 333 T N -3.248 111.110 114.554 -0.326 0.000 3.107 333 T HA 0.145 4.483 4.350 -0.019 0.000 0.249 333 T C 1.124 175.733 174.700 -0.151 0.000 1.096 333 T CA 0.315 62.286 62.100 -0.215 0.000 1.012 333 T CB 0.212 68.965 68.868 -0.192 0.000 0.977 333 T HN 0.175 nan 8.240 nan 0.000 0.527 334 E N 0.132 120.244 120.200 -0.146 0.000 2.505 334 E HA 0.074 4.413 4.350 -0.019 0.000 0.212 334 E C 0.773 177.390 176.600 0.029 0.000 0.825 334 E CA -0.005 56.363 56.400 -0.054 0.000 1.333 334 E CB 0.550 30.209 29.700 -0.068 0.000 1.319 334 E HN 0.266 nan 8.360 nan 0.000 0.658 335 D N 0.812 121.206 120.400 -0.010 0.000 2.354 335 D HA 0.086 4.715 4.640 -0.019 0.000 0.209 335 D C 0.548 176.946 176.300 0.163 0.000 1.015 335 D CA 0.345 54.391 54.000 0.076 0.000 0.867 335 D CB 0.753 41.612 40.800 0.099 0.000 0.933 335 D HN 0.103 nan 8.370 nan 0.000 0.520 336 L N 1.365 122.635 121.223 0.079 0.000 2.395 336 L HA 0.282 4.611 4.340 -0.019 0.000 0.269 336 L C 0.463 177.353 176.870 0.034 0.000 1.133 336 L CA -0.541 54.319 54.840 0.032 0.000 0.812 336 L CB 1.344 43.312 42.059 -0.152 0.000 1.125 336 L HN -0.193 nan 8.230 nan 0.000 0.452 337 V N -0.233 119.707 119.914 0.044 0.000 3.141 337 V HA 0.553 4.661 4.120 -0.019 0.000 0.312 337 V C -0.526 175.592 176.094 0.039 0.000 1.157 337 V CA -1.288 61.027 62.300 0.025 0.000 1.041 337 V CB 1.920 33.762 31.823 0.032 0.000 1.071 337 V HN 0.626 nan 8.190 nan 0.000 0.441 338 K N 1.869 122.288 120.400 0.032 0.000 2.185 338 K HA 0.343 4.652 4.320 -0.019 0.000 0.271 338 K C -0.206 176.443 176.600 0.082 0.000 1.013 338 K CA -0.341 55.980 56.287 0.057 0.000 0.943 338 K CB 0.434 32.958 32.500 0.039 0.000 0.998 338 K HN 0.761 nan 8.250 nan 0.000 0.468 339 N N 2.796 121.568 118.700 0.120 0.000 2.414 339 N HA 0.135 4.864 4.740 -0.019 0.000 0.256 339 N C -2.120 173.446 175.510 0.094 0.000 1.029 339 N CA -1.976 51.172 53.050 0.163 0.000 0.948 339 N CB 1.189 39.820 38.487 0.239 0.000 1.102 339 N HN 0.251 nan 8.380 nan 0.000 0.496 340 P HA 0.046 nan 4.420 nan 0.000 0.237 340 P C 0.096 177.238 177.300 -0.264 0.000 1.178 340 P CA 0.802 63.782 63.100 -0.200 0.000 0.766 340 P CB 0.031 31.499 31.700 -0.387 0.000 0.876 341 Y N -0.672 119.677 120.300 0.082 0.000 2.466 341 Y HA 0.134 4.672 4.550 -0.019 0.000 0.272 341 Y C 1.342 177.297 175.900 0.091 0.000 1.169 341 Y CA -0.331 57.815 58.100 0.076 0.000 1.285 341 Y CB -0.020 38.481 38.460 0.068 0.000 1.078 341 Y HN -0.168 nan 8.280 nan 0.000 0.523 342 V N -3.048 116.990 119.914 0.206 0.000 3.102 342 V HA 0.588 4.696 4.120 -0.019 0.000 0.312 342 V C -0.585 175.606 176.094 0.161 0.000 1.135 342 V CA -1.831 60.585 62.300 0.193 0.000 1.022 342 V CB 2.186 34.144 31.823 0.225 0.000 1.056 342 V HN -0.052 nan 8.190 nan 0.000 0.436 343 K N 1.640 122.144 120.400 0.174 0.000 2.127 343 K HA 0.914 5.222 4.320 -0.019 0.000 0.240 343 K C -0.254 176.484 176.600 0.230 0.000 1.024 343 K CA -0.127 56.265 56.287 0.175 0.000 0.918 343 K CB 1.379 33.981 32.500 0.170 0.000 1.108 343 K HN 1.218 nan 8.250 nan 0.000 0.485 344 A N 0.358 123.318 122.820 0.234 0.000 2.556 344 A HA 0.493 4.802 4.320 -0.019 0.000 0.294 344 A C -0.498 177.261 177.584 0.291 0.000 1.091 344 A CA -0.811 51.398 52.037 0.288 0.000 0.704 344 A CB 1.233 20.374 19.000 0.235 0.000 1.300 344 A HN 0.723 nan 8.150 nan 0.000 0.406 345 S N -0.031 115.865 115.700 0.326 0.000 2.617 345 S HA 0.190 4.648 4.470 -0.019 0.000 0.259 345 S C 0.056 174.672 174.600 0.025 0.000 1.301 345 S CA 0.406 58.708 58.200 0.170 0.000 0.984 345 S CB 0.324 63.467 63.200 -0.095 0.000 0.954 345 S HN 0.538 nan 8.310 nan 0.000 0.572 346 D N -0.363 119.986 120.400 -0.085 0.000 2.371 346 D HA 0.024 4.653 4.640 -0.019 0.000 0.221 346 D C 0.447 176.344 176.300 -0.672 0.000 0.986 346 D CA 0.717 54.516 54.000 -0.336 0.000 0.899 346 D CB -0.054 40.453 40.800 -0.489 0.000 0.902 346 D HN 0.642 nan 8.370 nan 0.000 0.530 347 W N 0.804 121.741 121.300 -0.605 0.000 3.223 347 W HA 0.058 4.705 4.660 -0.021 0.000 0.389 347 W C -0.032 176.307 176.519 -0.300 0.000 1.118 347 W CA -0.420 56.401 57.345 -0.874 0.000 1.902 347 W CB 0.475 29.420 29.460 -0.859 0.000 1.094 347 W HN -0.062 nan 8.180 nan 0.000 0.666 348 D N -1.615 118.825 120.400 0.067 0.000 3.090 348 D HA -0.165 4.464 4.640 -0.019 0.000 0.215 348 D C -0.507 176.069 176.300 0.459 0.000 1.140 348 D CA 1.046 55.201 54.000 0.258 0.000 0.937 348 D CB -1.660 39.315 40.800 0.291 0.000 1.108 348 D HN 0.101 nan 8.370 nan 0.000 0.420 349 W N 2.463 123.843 121.300 0.133 0.000 2.388 349 W HA 0.364 5.014 4.660 -0.017 0.000 0.308 349 W C 1.182 177.842 176.519 0.235 0.000 1.263 349 W CA -0.543 56.905 57.345 0.172 0.000 1.286 349 W CB 0.118 29.653 29.460 0.126 0.000 1.294 349 W HN -0.086 nan 8.180 nan 0.000 0.493 350 Q N 2.872 122.902 119.800 0.384 0.000 2.337 350 Q HA 0.201 4.529 4.340 -0.019 0.000 0.270 350 Q C -0.117 176.131 176.000 0.413 0.000 1.002 350 Q CA 0.133 56.139 55.803 0.338 0.000 0.888 350 Q CB 0.995 29.884 28.738 0.252 0.000 1.222 350 Q HN 0.359 nan 8.270 nan 0.000 0.400 351 I N 2.600 123.425 120.570 0.424 0.000 2.291 351 I HA 0.099 4.257 4.170 -0.019 0.000 0.290 351 I C -0.246 176.075 176.117 0.340 0.000 1.050 351 I CA -0.037 61.559 61.300 0.493 0.000 1.245 351 I CB 0.680 38.968 38.000 0.480 0.000 1.405 351 I HN 0.509 nan 8.210 nan 0.000 0.478 352 D N 8.775 129.389 120.400 0.356 0.000 2.586 352 D HA 0.259 4.888 4.640 -0.019 0.000 0.254 352 D C -2.006 174.404 176.300 0.184 0.000 1.248 352 D CA -1.819 52.339 54.000 0.262 0.000 0.843 352 D CB 1.399 42.383 40.800 0.306 0.000 1.332 352 D HN 0.085 nan 8.370 nan 0.000 0.523 353 P HA -0.152 nan 4.420 nan 0.000 0.216 353 P C 1.398 178.556 177.300 -0.237 0.000 1.150 353 P CA 0.956 63.683 63.100 -0.622 0.000 0.837 353 P CB 0.341 31.649 31.700 -0.653 0.000 0.786 354 Q N -0.252 119.499 119.800 -0.081 0.000 2.170 354 Q HA -0.099 4.230 4.340 -0.019 0.000 0.203 354 Q C 2.144 178.176 176.000 0.054 0.000 0.976 354 Q CA 1.697 57.489 55.803 -0.018 0.000 0.858 354 Q CB -1.021 27.721 28.738 0.005 0.000 0.907 354 Q HN 0.187 nan 8.270 nan 0.000 0.433 355 G N 0.858 109.753 108.800 0.158 0.000 2.479 355 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.220 355 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.220 355 G C 1.257 176.161 174.900 0.007 0.000 1.115 355 G CA 0.766 46.036 45.100 0.282 0.000 0.757 355 G HN 0.400 nan 8.290 nan 0.000 0.560 356 L N 0.480 121.457 121.223 -0.410 0.000 2.109 356 L HA 0.177 4.506 4.340 -0.019 0.000 0.207 356 L C 2.607 179.388 176.870 -0.148 0.000 1.086 356 L CA 1.832 56.283 54.840 -0.648 0.000 0.760 356 L CB -0.539 41.189 42.059 -0.552 0.000 0.910 356 L HN 0.237 nan 8.230 nan 0.000 0.437 357 R N -1.777 118.688 120.500 -0.059 0.000 2.075 357 R HA -0.249 4.080 4.340 -0.019 0.000 0.232 357 R C 2.416 178.747 176.300 0.051 0.000 1.126 357 R CA 1.816 57.921 56.100 0.008 0.000 0.963 357 R CB -0.663 29.641 30.300 0.006 0.000 0.858 357 R HN 0.524 nan 8.270 nan 0.000 0.435 358 Y N 0.621 120.907 120.300 -0.024 0.000 2.128 358 Y HA -0.233 4.306 4.550 -0.019 0.000 0.284 358 Y C 2.098 177.985 175.900 -0.022 0.000 1.154 358 Y CA 1.873 59.974 58.100 0.002 0.000 1.149 358 Y CB -0.386 38.106 38.460 0.053 0.000 0.976 358 Y HN 0.197 nan 8.280 nan 0.000 0.505 359 A N 0.452 123.260 122.820 -0.020 0.000 1.877 359 A HA -0.170 4.138 4.320 -0.019 0.000 0.216 359 A C 2.259 179.705 177.584 -0.229 0.000 1.186 359 A CA 1.876 53.762 52.037 -0.251 0.000 0.620 359 A CB -1.193 17.724 19.000 -0.137 0.000 0.822 359 A HN 0.574 nan 8.150 nan 0.000 0.443 360 L N -0.155 121.058 121.223 -0.018 0.000 2.042 360 L HA -0.225 4.104 4.340 -0.019 0.000 0.210 360 L C 2.436 179.319 176.870 0.022 0.000 1.076 360 L CA 1.399 56.300 54.840 0.102 0.000 0.749 360 L CB -0.584 41.567 42.059 0.153 0.000 0.893 360 L HN 0.456 nan 8.230 nan 0.000 0.432 361 N N -1.030 117.629 118.700 -0.067 0.000 2.188 361 N HA -0.214 4.514 4.740 -0.019 0.000 0.184 361 N C 1.663 177.057 175.510 -0.194 0.000 1.018 361 N CA 1.397 54.379 53.050 -0.114 0.000 0.858 361 N CB -0.178 38.239 38.487 -0.117 0.000 0.989 361 N HN 0.399 nan 8.380 nan 0.000 0.426 362 W N 1.467 122.449 121.300 -0.530 0.000 2.354 362 W HA -0.115 4.534 4.660 -0.019 0.000 0.315 362 W C 1.826 178.072 176.519 -0.454 0.000 1.206 362 W CA 1.175 58.150 57.345 -0.616 0.000 1.290 362 W CB -0.507 28.410 29.460 -0.906 0.000 1.152 362 W HN -0.098 nan 8.180 nan 0.000 0.489 363 F N 0.452 120.366 119.950 -0.060 0.000 2.126 363 F HA -0.228 4.287 4.527 -0.019 0.000 0.299 363 F C 2.555 178.211 175.800 -0.239 0.000 1.096 363 F CA 2.044 59.988 58.000 -0.093 0.000 1.255 363 F CB -1.404 37.579 39.000 -0.029 0.000 0.997 363 F HN -0.233 nan 8.300 nan 0.000 0.479 364 T N -0.787 113.750 114.554 -0.030 0.000 2.737 364 T HA -0.106 4.233 4.350 -0.019 0.000 0.265 364 T C 0.682 175.122 174.700 -0.433 0.000 1.038 364 T CA 1.028 63.050 62.100 -0.129 0.000 1.144 364 T CB -0.379 68.459 68.868 -0.050 0.000 0.866 364 T HN 0.006 nan 8.240 nan 0.000 0.434 368 H N 0.085 119.206 119.070 0.085 0.000 2.741 368 H HA -0.148 4.397 4.556 -0.019 0.000 0.305 368 H C -0.449 174.921 175.328 0.069 0.000 1.169 368 H CA 1.010 57.093 56.048 0.059 0.000 1.144 368 H CB -1.520 28.269 29.762 0.045 0.000 1.397 368 H HN 0.191 nan 8.280 nan 0.000 0.409 369 L N -0.056 121.253 121.223 0.143 0.000 2.319 369 L HA 0.526 4.854 4.340 -0.019 0.000 0.267 369 L C -1.854 175.076 176.870 0.101 0.000 1.011 369 L CA -2.275 52.630 54.840 0.109 0.000 0.818 369 L CB 1.492 43.592 42.059 0.069 0.000 1.316 369 L HN -0.135 nan 8.230 nan 0.000 0.432 370 P HA 0.199 nan 4.420 nan 0.000 0.269 370 P C -1.128 176.250 177.300 0.130 0.000 1.215 370 P CA 0.031 63.180 63.100 0.082 0.000 0.780 370 P CB 0.515 32.240 31.700 0.042 0.000 0.898 371 L N 1.783 123.079 121.223 0.122 0.000 2.323 371 L HA 0.602 4.931 4.340 -0.019 0.000 0.265 371 L C -0.450 176.542 176.870 0.202 0.000 1.012 371 L CA -0.743 54.233 54.840 0.227 0.000 0.820 371 L CB 1.718 43.969 42.059 0.321 0.000 1.334 371 L HN 0.339 nan 8.230 nan 0.000 0.427 372 F N 2.324 122.328 119.950 0.089 0.000 2.671 372 F HA 0.474 4.990 4.527 -0.019 0.000 0.332 372 F C -0.396 175.249 175.800 -0.258 0.000 1.189 372 F CA -0.812 57.118 58.000 -0.117 0.000 0.988 372 F CB 1.438 40.355 39.000 -0.138 0.000 1.258 372 F HN 0.291 nan 8.300 nan 0.000 0.471 373 I N 7.459 128.042 120.570 0.021 0.000 2.389 373 I HA 0.026 4.184 4.170 -0.019 0.000 0.295 373 I C 1.027 176.970 176.117 -0.289 0.000 1.117 373 I CA -0.101 60.962 61.300 -0.396 0.000 1.317 373 I CB 0.917 38.835 38.000 -0.136 0.000 1.431 373 I HN 0.532 nan 8.210 nan 0.000 0.521 374 V N 1.482 121.135 119.914 -0.436 0.000 3.621 374 V HA 0.343 4.451 4.120 -0.019 0.000 0.285 374 V C 0.455 176.374 176.094 -0.292 0.000 1.346 374 V CA 0.308 62.322 62.300 -0.477 0.000 1.104 374 V CB -0.706 30.782 31.823 -0.557 0.000 0.913 374 V HN 0.712 nan 8.190 nan 0.000 0.432 375 E N 0.991 121.024 120.200 -0.278 0.000 2.321 375 E HA 0.592 4.931 4.350 -0.019 0.000 0.281 375 E C -1.543 174.841 176.600 -0.360 0.000 0.910 375 E CA -0.454 55.822 56.400 -0.207 0.000 0.770 375 E CB 1.998 31.594 29.700 -0.174 0.000 1.225 375 E HN 0.360 nan 8.360 nan 0.000 0.417 376 N N 0.942 119.478 118.700 -0.274 0.000 2.516 376 N HA 0.642 5.371 4.740 -0.019 0.000 0.268 376 N C -1.607 173.972 175.510 0.116 0.000 1.096 376 N CA -0.272 52.665 53.050 -0.188 0.000 0.954 376 N CB 2.191 40.740 38.487 0.103 0.000 1.676 376 N HN 0.633 nan 8.380 nan 0.000 0.490 377 G N 0.688 109.714 108.800 0.378 0.000 2.547 377 G HA2 0.445 4.393 3.960 -0.019 0.000 0.291 377 G HA3 0.445 4.393 3.960 -0.019 0.000 0.291 377 G C -2.289 172.798 174.900 0.312 0.000 1.471 377 G CA -0.694 44.720 45.100 0.524 0.000 0.798 377 G HN 0.348 nan 8.290 nan 0.000 0.504 378 F N 1.781 121.630 119.950 -0.168 0.000 2.434 378 F HA 0.646 5.161 4.527 -0.021 0.000 0.355 378 F C 0.507 175.935 175.800 -0.618 0.000 1.115 378 F CA -0.774 56.875 58.000 -0.585 0.000 1.010 378 F CB 1.514 40.116 39.000 -0.663 0.000 1.234 378 F HN 0.660 nan 8.300 nan 0.000 0.439 379 G N 4.200 112.148 108.800 -1.419 0.000 2.349 379 G HA2 0.601 4.550 3.960 -0.019 0.000 0.281 379 G HA3 0.601 4.550 3.960 -0.019 0.000 0.281 379 G C -1.048 173.074 174.900 -1.296 0.000 1.182 379 G CA 0.079 44.085 45.100 -1.823 0.000 0.899 379 G HN 0.993 nan 8.290 nan 0.000 0.455 380 A N 2.917 125.264 122.820 -0.789 0.000 2.606 380 A HA 0.655 4.964 4.320 -0.019 0.000 0.293 380 A C -0.436 177.107 177.584 -0.068 0.000 1.082 380 A CA -0.776 51.070 52.037 -0.318 0.000 0.685 380 A CB 1.148 19.984 19.000 -0.273 0.000 1.284 380 A HN 0.560 nan 8.150 nan 0.000 0.408 381 I N 2.152 122.761 120.570 0.066 0.000 2.618 381 I HA 0.146 4.304 4.170 -0.019 0.000 0.284 381 I C -0.429 175.733 176.117 0.076 0.000 1.146 381 I CA 0.405 61.751 61.300 0.076 0.000 1.425 381 I CB -0.062 37.953 38.000 0.025 0.000 1.383 381 I HN 0.461 nan 8.210 nan 0.000 0.562 382 D N 5.447 125.947 120.400 0.167 0.000 2.185 382 D HA 0.447 5.076 4.640 -0.019 0.000 0.247 382 D C -0.042 176.369 176.300 0.186 0.000 1.027 382 D CA -0.353 53.796 54.000 0.248 0.000 0.861 382 D CB 1.577 42.583 40.800 0.343 0.000 1.202 382 D HN 0.492 nan 8.370 nan 0.000 0.453 383 Q N -0.590 119.298 119.800 0.147 0.000 2.353 383 Q HA 0.616 4.945 4.340 -0.019 0.000 0.268 383 Q C -1.246 174.754 176.000 0.001 0.000 1.045 383 Q CA -1.033 54.811 55.803 0.069 0.000 0.811 383 Q CB 1.681 30.458 28.738 0.064 0.000 1.305 383 Q HN 0.071 nan 8.270 nan 0.000 0.447 384 V N 3.167 123.021 119.914 -0.100 0.000 2.455 384 V HA 0.104 4.213 4.120 -0.019 0.000 0.273 384 V C 0.471 176.541 176.094 -0.039 0.000 1.045 384 V CA -0.317 61.889 62.300 -0.155 0.000 0.976 384 V CB 0.714 32.371 31.823 -0.275 0.000 0.993 384 V HN 0.775 nan 8.190 nan 0.000 0.475 385 E N 3.102 123.314 120.200 0.019 0.000 2.376 385 E HA 0.300 4.639 4.350 -0.019 0.000 0.254 385 E C 1.414 178.027 176.600 0.023 0.000 1.213 385 E CA 0.268 56.699 56.400 0.052 0.000 0.945 385 E CB 0.731 30.518 29.700 0.144 0.000 1.057 385 E HN 0.636 nan 8.360 nan 0.000 0.479 386 A N 1.299 124.130 122.820 0.017 0.000 1.978 386 A HA -0.209 4.099 4.320 -0.019 0.000 0.220 386 A C 1.305 178.898 177.584 0.015 0.000 1.170 386 A CA 2.087 54.129 52.037 0.008 0.000 0.636 386 A CB -0.526 18.476 19.000 0.002 0.000 0.810 386 A HN 0.588 nan 8.150 nan 0.000 0.448 387 D N -1.354 119.070 120.400 0.039 0.000 2.363 387 D HA 0.333 4.962 4.640 -0.019 0.000 0.226 387 D C 0.993 177.304 176.300 0.019 0.000 1.020 387 D CA 0.895 54.921 54.000 0.043 0.000 0.892 387 D CB -0.867 39.989 40.800 0.094 0.000 0.900 387 D HN 0.973 nan 8.370 nan 0.000 0.531 391 H N 4.166 123.244 119.070 0.014 0.000 2.820 391 H HA 0.194 4.736 4.556 -0.022 0.000 0.248 391 H C -0.272 174.989 175.328 -0.111 0.000 1.714 391 H CA -0.298 55.742 56.048 -0.014 0.000 1.334 391 H CB 0.624 30.392 29.762 0.010 0.000 1.693 391 H HN 0.812 nan 8.280 nan 0.000 0.548 392 D N 1.878 122.159 120.400 -0.198 0.000 2.845 392 D HA -0.066 4.562 4.640 -0.019 0.000 0.235 392 D C 0.772 176.622 176.300 -0.751 0.000 1.158 392 D CA -0.485 53.062 54.000 -0.753 0.000 0.990 392 D CB 0.061 40.589 40.800 -0.453 0.000 1.094 392 D HN 0.418 nan 8.370 nan 0.000 0.486 393 D N 0.630 120.725 120.400 -0.509 0.000 2.219 393 D HA -0.273 4.356 4.640 -0.019 0.000 0.205 393 D C 1.740 177.883 176.300 -0.261 0.000 0.970 393 D CA 0.809 54.646 54.000 -0.273 0.000 0.851 393 D CB -0.920 39.836 40.800 -0.073 0.000 0.943 393 D HN 0.540 nan 8.370 nan 0.000 0.488 394 Y N 0.648 120.952 120.300 0.007 0.000 2.224 394 Y HA 0.051 4.590 4.550 -0.020 0.000 0.289 394 Y C 2.647 178.482 175.900 -0.108 0.000 1.146 394 Y CA 0.878 58.955 58.100 -0.039 0.000 1.182 394 Y CB -0.920 37.580 38.460 0.067 0.000 0.983 394 Y HN -0.094 nan 8.280 nan 0.000 0.524 395 R N 0.973 121.398 120.500 -0.126 0.000 2.073 395 R HA -0.015 4.314 4.340 -0.019 0.000 0.229 395 R C 2.080 178.329 176.300 -0.085 0.000 1.120 395 R CA 1.468 57.600 56.100 0.054 0.000 0.967 395 R CB -0.347 29.998 30.300 0.075 0.000 0.862 395 R HN 0.445 nan 8.270 nan 0.000 0.436 396 I N 1.281 121.653 120.570 -0.330 0.000 2.163 396 I HA -0.307 3.852 4.170 -0.019 0.000 0.243 396 I C 1.532 177.336 176.117 -0.522 0.000 1.085 396 I CA 1.475 62.311 61.300 -0.773 0.000 1.347 396 I CB -0.315 37.165 38.000 -0.867 0.000 1.044 396 I HN 0.215 nan 8.210 nan 0.000 0.408 397 D N -0.154 120.095 120.400 -0.251 0.000 2.117 397 D HA -0.236 4.392 4.640 -0.019 0.000 0.197 397 D C 1.893 178.199 176.300 0.010 0.000 0.987 397 D CA 1.353 55.293 54.000 -0.100 0.000 0.829 397 D CB -0.405 40.362 40.800 -0.055 0.000 0.961 397 D HN 0.412 nan 8.370 nan 0.000 0.460 398 Y N 1.183 121.418 120.300 -0.109 0.000 2.133 398 Y HA -0.149 4.390 4.550 -0.019 0.000 0.287 398 Y C 2.203 178.277 175.900 0.290 0.000 1.134 398 Y CA 1.364 59.487 58.100 0.039 0.000 1.133 398 Y CB -0.277 38.092 38.460 -0.151 0.000 0.987 398 Y HN -0.112 nan 8.280 nan 0.000 0.502 399 L N -0.296 121.207 121.223 0.466 0.000 2.017 399 L HA -0.167 4.162 4.340 -0.019 0.000 0.208 399 L C 2.777 179.956 176.870 0.516 0.000 1.073 399 L CA 1.312 56.489 54.840 0.562 0.000 0.745 399 L CB -1.314 41.142 42.059 0.662 0.000 0.894 399 L HN 0.428 nan 8.230 nan 0.000 0.432 400 G N -0.264 108.771 108.800 0.392 0.000 2.440 400 G HA2 -0.293 3.655 3.960 -0.019 0.000 0.218 400 G HA3 -0.293 3.655 3.960 -0.019 0.000 0.218 400 G C 1.770 176.813 174.900 0.238 0.000 1.154 400 G CA 0.918 46.279 45.100 0.436 0.000 0.767 400 G HN 0.478 nan 8.290 nan 0.000 0.552 401 A N 0.435 123.336 122.820 0.135 0.000 1.933 401 A HA -0.061 4.247 4.320 -0.019 0.000 0.218 401 A C 2.144 179.687 177.584 -0.069 0.000 1.175 401 A CA 2.048 54.086 52.037 0.001 0.000 0.628 401 A CB -0.633 18.315 19.000 -0.087 0.000 0.814 401 A HN 0.492 nan 8.150 nan 0.000 0.444 402 H N -0.614 118.442 119.070 -0.023 0.000 2.395 402 H HA 0.107 4.652 4.556 -0.019 0.000 0.299 402 H C 1.875 177.181 175.328 -0.036 0.000 1.070 402 H CA 1.466 57.501 56.048 -0.022 0.000 1.356 402 H CB -0.180 29.603 29.762 0.035 0.000 1.401 402 H HN 0.448 nan 8.280 nan 0.000 0.524 403 I N 0.664 121.300 120.570 0.111 0.000 2.226 403 I HA -0.273 3.886 4.170 -0.019 0.000 0.245 403 I C 2.072 178.186 176.117 -0.005 0.000 1.100 403 I CA 1.267 62.556 61.300 -0.017 0.000 1.374 403 I CB -0.165 37.913 38.000 0.129 0.000 1.057 403 I HN 0.228 nan 8.210 nan 0.000 0.413 404 K N 0.490 120.911 120.400 0.034 0.000 2.063 404 K HA -0.122 4.187 4.320 -0.019 0.000 0.208 404 K C 0.961 177.544 176.600 -0.028 0.000 1.048 404 K CA 0.905 57.196 56.287 0.006 0.000 0.928 404 K CB -0.177 32.333 32.500 0.016 0.000 0.713 404 K HN 0.306 nan 8.250 nan 0.000 0.442 408 K N 2.031 122.401 120.400 -0.050 0.000 2.063 408 K HA -0.058 4.251 4.320 -0.019 0.000 0.208 408 K C 2.087 178.670 176.600 -0.029 0.000 1.048 408 K CA 1.856 58.122 56.287 -0.035 0.000 0.928 408 K CB -0.132 32.352 32.500 -0.027 0.000 0.713 408 K HN 0.419 nan 8.250 nan 0.000 0.442 409 A N 0.945 123.751 122.820 -0.024 0.000 1.933 409 A HA -0.126 4.183 4.320 -0.019 0.000 0.218 409 A C 2.364 179.942 177.584 -0.011 0.000 1.175 409 A CA 1.454 53.487 52.037 -0.007 0.000 0.628 409 A CB -0.558 18.451 19.000 0.016 0.000 0.814 409 A HN 0.076 nan 8.150 nan 0.000 0.444 410 V N 0.039 119.935 119.914 -0.031 0.000 2.283 410 V HA -0.194 3.914 4.120 -0.019 0.000 0.243 410 V C 2.320 178.391 176.094 -0.038 0.000 1.039 410 V CA 2.412 64.689 62.300 -0.038 0.000 1.016 410 V CB -0.658 31.115 31.823 -0.083 0.000 0.650 410 V HN 0.692 nan 8.190 nan 0.000 0.449 411 D N -0.469 119.903 120.400 -0.047 0.000 2.162 411 D HA -0.115 4.514 4.640 -0.019 0.000 0.203 411 D C 2.123 178.407 176.300 -0.027 0.000 0.967 411 D CA 1.194 55.170 54.000 -0.040 0.000 0.840 411 D CB 0.153 40.925 40.800 -0.046 0.000 0.972 411 D HN 0.526 nan 8.370 nan 0.000 0.482 412 E N -0.829 119.357 120.200 -0.023 0.000 2.251 412 E HA 0.016 4.354 4.350 -0.019 0.000 0.194 412 E C 0.727 177.319 176.600 -0.012 0.000 0.964 412 E CA 0.485 56.875 56.400 -0.017 0.000 0.868 412 E CB 0.411 30.101 29.700 -0.016 0.000 0.828 412 E HN 0.238 nan 8.360 nan 0.000 0.481 413 D N -0.717 119.676 120.400 -0.011 0.000 2.423 413 D HA 0.092 4.720 4.640 -0.019 0.000 0.208 413 D C 1.082 177.381 176.300 -0.002 0.000 1.068 413 D CA 0.749 54.745 54.000 -0.007 0.000 0.860 413 D CB 1.038 41.834 40.800 -0.007 0.000 0.992 413 D HN 0.236 nan 8.370 nan 0.000 0.504 414 G N 1.579 110.377 108.800 -0.003 0.000 2.147 414 G HA2 -0.254 3.694 3.960 -0.019 0.000 0.244 414 G HA3 -0.254 3.694 3.960 -0.019 0.000 0.244 414 G C 0.568 175.477 174.900 0.015 0.000 1.005 414 G CA 0.468 45.569 45.100 0.003 0.000 0.713 414 G HN 0.458 nan 8.290 nan 0.000 0.515 415 V N -2.382 117.544 119.914 0.019 0.000 2.963 415 V HA 0.597 4.706 4.120 -0.019 0.000 0.306 415 V C 0.439 176.556 176.094 0.039 0.000 1.077 415 V CA -0.471 61.852 62.300 0.038 0.000 1.124 415 V CB 1.273 33.130 31.823 0.057 0.000 0.987 415 V HN 0.337 nan 8.190 nan 0.000 0.487 416 E N 3.121 123.351 120.200 0.050 0.000 2.044 416 E HA 0.520 4.859 4.350 -0.019 0.000 0.282 416 E C -0.621 176.002 176.600 0.039 0.000 1.031 416 E CA -0.401 56.020 56.400 0.034 0.000 0.824 416 E CB 1.580 31.300 29.700 0.033 0.000 1.076 416 E HN 0.651 nan 8.360 nan 0.000 0.395 420 Y N 0.656 120.720 120.300 -0.393 0.000 2.313 420 Y HA 0.533 5.071 4.550 -0.019 0.000 0.320 420 Y C -0.609 175.326 175.900 0.057 0.000 1.171 420 Y CA -0.223 57.855 58.100 -0.038 0.000 1.093 420 Y CB 1.957 40.455 38.460 0.063 0.000 1.224 420 Y HN 0.843 nan 8.280 nan 0.000 0.421 421 T N 4.810 119.119 114.554 -0.407 0.000 2.991 421 T HA 0.496 4.834 4.350 -0.019 0.000 0.347 421 T C -3.100 171.305 174.700 -0.492 0.000 1.122 421 T CA -2.427 59.430 62.100 -0.404 0.000 1.062 421 T CB 1.279 69.942 68.868 -0.341 0.000 1.043 421 T HN 0.311 nan 8.240 nan 0.000 0.491 422 P HA -0.020 nan 4.420 nan 0.000 0.264 422 P C 0.041 177.217 177.300 -0.207 0.000 1.183 422 P CA -0.410 62.484 63.100 -0.343 0.000 0.763 422 P CB 0.451 32.007 31.700 -0.241 0.000 0.807 423 W N 3.796 124.934 121.300 -0.270 0.000 2.218 423 W HA 0.290 4.941 4.660 -0.015 0.000 0.326 423 W C 0.614 176.960 176.519 -0.289 0.000 1.276 423 W CA 0.753 57.937 57.345 -0.269 0.000 1.210 423 W CB 0.552 29.871 29.460 -0.235 0.000 1.143 423 W HN 0.764 nan 8.180 nan 0.000 0.563 424 G N 3.628 111.441 108.800 -1.644 0.000 2.338 424 G HA2 -0.364 3.584 3.960 -0.019 0.000 0.296 424 G HA3 -0.364 3.584 3.960 -0.019 0.000 0.296 424 G C 0.841 175.455 174.900 -0.476 0.000 1.040 424 G CA 0.153 44.587 45.100 -1.110 0.000 1.004 424 G HN 1.111 nan 8.290 nan 0.000 0.509 425 C N -1.531 117.540 119.300 -0.383 0.000 2.419 425 C HA 0.420 4.868 4.460 -0.019 0.000 0.283 425 C C 1.479 176.523 174.990 0.091 0.000 1.373 425 C CA 0.390 59.315 59.018 -0.155 0.000 1.781 425 C CB -0.733 27.098 27.740 0.152 0.000 1.886 425 C HN 0.790 nan 8.230 nan 0.000 0.520 426 I N 1.630 122.249 120.570 0.081 0.000 2.474 426 I HA 0.371 4.530 4.170 -0.019 0.000 0.294 426 I C -1.062 175.054 176.117 -0.002 0.000 1.005 426 I CA -0.474 60.911 61.300 0.142 0.000 1.113 426 I CB 0.971 39.121 38.000 0.250 0.000 1.289 426 I HN 0.003 nan 8.210 nan 0.000 0.436 427 D N 7.635 128.038 120.400 0.005 0.000 2.531 427 D HA 0.257 4.886 4.640 -0.019 0.000 0.239 427 D C -0.446 175.824 176.300 -0.050 0.000 1.144 427 D CA 0.640 54.613 54.000 -0.045 0.000 0.869 427 D CB 0.588 41.318 40.800 -0.116 0.000 1.160 427 D HN 0.345 nan 8.370 nan 0.000 0.484 428 L N -0.493 120.699 121.223 -0.052 0.000 2.389 428 L HA 0.567 4.896 4.340 -0.019 0.000 0.249 428 L C -0.572 176.304 176.870 0.008 0.000 1.083 428 L CA -1.346 53.469 54.840 -0.041 0.000 0.876 428 L CB 0.234 42.222 42.059 -0.118 0.000 1.489 428 L HN -0.005 nan 8.230 nan 0.000 0.412 429 V N 1.685 121.613 119.914 0.025 0.000 2.479 429 V HA 0.387 4.495 4.120 -0.019 0.000 0.281 429 V C 0.970 177.127 176.094 0.104 0.000 1.031 429 V CA 0.196 62.531 62.300 0.058 0.000 1.038 429 V CB 0.342 32.202 31.823 0.061 0.000 0.981 429 V HN 0.995 nan 8.190 nan 0.000 0.478 430 S N 4.881 120.640 115.700 0.098 0.000 2.584 430 S HA 0.409 4.868 4.470 -0.019 0.000 0.270 430 S C 1.113 175.819 174.600 0.177 0.000 1.346 430 S CA 0.073 58.348 58.200 0.124 0.000 1.018 430 S CB 1.455 64.649 63.200 -0.010 0.000 0.899 430 S HN 0.964 nan 8.310 nan 0.000 0.542 431 A N 3.233 126.187 122.820 0.223 0.000 1.844 431 A HA 0.308 4.616 4.320 -0.019 0.000 0.212 431 A C 2.239 179.954 177.584 0.220 0.000 1.221 431 A CA 1.024 53.280 52.037 0.363 0.000 0.607 431 A CB -1.790 17.523 19.000 0.522 0.000 0.878 431 A HN 1.179 nan 8.150 nan 0.000 0.451 432 G N -0.754 107.994 108.800 -0.088 0.000 2.469 432 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.219 432 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.219 432 G C 1.603 176.419 174.900 -0.139 0.000 1.150 432 G CA 2.334 47.171 45.100 -0.438 0.000 0.763 432 G HN 0.810 nan 8.290 nan 0.000 0.561 433 T N -3.969 110.579 114.554 -0.009 0.000 2.971 433 T HA 0.408 4.746 4.350 -0.019 0.000 0.252 433 T C 1.691 176.442 174.700 0.085 0.000 1.022 433 T CA 0.953 63.088 62.100 0.058 0.000 0.980 433 T CB 0.382 69.318 68.868 0.114 0.000 1.044 433 T HN 1.465 nan 8.240 nan 0.000 0.501 434 G N 1.558 110.415 108.800 0.096 0.000 2.225 434 G HA2 -0.197 3.751 3.960 -0.019 0.000 0.264 434 G HA3 -0.197 3.751 3.960 -0.019 0.000 0.264 434 G C -0.322 174.627 174.900 0.082 0.000 1.060 434 G CA 0.250 45.408 45.100 0.097 0.000 0.833 434 G HN 0.679 nan 8.290 nan 0.000 0.498 438 K N 2.752 123.079 120.400 -0.122 0.000 2.127 438 K HA 0.239 4.548 4.320 -0.019 0.000 0.261 438 K C -0.792 175.500 176.600 -0.513 0.000 1.129 438 K CA -0.242 55.655 56.287 -0.651 0.000 0.993 438 K CB 0.422 32.219 32.500 -1.171 0.000 1.410 438 K HN 0.138 nan 8.250 nan 0.000 0.380 439 R N 2.252 122.518 120.500 -0.389 0.000 2.428 439 R HA 0.167 4.496 4.340 -0.019 0.000 0.294 439 R C -0.143 175.957 176.300 -0.334 0.000 1.000 439 R CA -0.338 55.630 56.100 -0.219 0.000 0.960 439 R CB 0.781 31.053 30.300 -0.047 0.000 1.076 439 R HN 0.553 nan 8.270 nan 0.000 0.475 440 Y N -0.286 119.932 120.300 -0.136 0.000 2.423 440 Y HA 0.223 4.761 4.550 -0.020 0.000 0.257 440 Y C 1.385 177.170 175.900 -0.192 0.000 1.087 440 Y CA -0.092 57.925 58.100 -0.138 0.000 1.258 440 Y CB 0.933 39.323 38.460 -0.118 0.000 1.237 440 Y HN 0.769 nan 8.280 nan 0.000 0.517 441 G N -0.770 108.027 108.800 -0.006 0.000 2.569 441 G HA2 0.136 4.084 3.960 -0.019 0.000 0.249 441 G HA3 0.136 4.084 3.960 -0.019 0.000 0.249 441 G C 0.023 174.898 174.900 -0.042 0.000 1.216 441 G CA -0.246 44.810 45.100 -0.073 0.000 0.845 441 G HN 0.155 nan 8.290 nan 0.000 0.568 442 F N -0.319 119.772 119.950 0.236 0.000 2.710 442 F HA 0.303 4.817 4.527 -0.022 0.000 0.298 442 F C 1.033 177.064 175.800 0.385 0.000 1.137 442 F CA 0.102 58.290 58.000 0.314 0.000 1.444 442 F CB -0.082 39.119 39.000 0.335 0.000 1.111 442 F HN 0.066 nan 8.300 nan 0.000 0.580 443 I N -0.763 120.075 120.570 0.446 0.000 2.418 443 I HA 0.152 4.311 4.170 -0.019 0.000 0.287 443 I C -0.845 175.423 176.117 0.252 0.000 1.008 443 I CA -1.093 60.422 61.300 0.358 0.000 1.104 443 I CB 1.327 39.533 38.000 0.344 0.000 1.264 443 I HN -0.172 nan 8.210 nan 0.000 0.438 444 Y N 6.988 127.357 120.300 0.116 0.000 2.359 444 Y HA 0.456 4.995 4.550 -0.018 0.000 0.330 444 Y C -0.497 175.446 175.900 0.072 0.000 1.143 444 Y CA -0.028 58.122 58.100 0.083 0.000 1.318 444 Y CB 0.928 39.427 38.460 0.064 0.000 1.234 444 Y HN 0.259 nan 8.280 nan 0.000 0.522 445 V N 5.899 125.569 119.914 -0.406 0.000 2.448 445 V HA 0.117 4.225 4.120 -0.019 0.000 0.295 445 V C -0.710 175.147 176.094 -0.394 0.000 1.025 445 V CA -1.074 61.092 62.300 -0.224 0.000 0.859 445 V CB 1.646 33.410 31.823 -0.097 0.000 0.988 445 V HN 0.710 nan 8.190 nan 0.000 0.431 446 D N 4.461 124.832 120.400 -0.048 0.000 2.498 446 D HA 0.230 4.858 4.640 -0.019 0.000 0.229 446 D C -0.144 176.170 176.300 0.023 0.000 1.188 446 D CA 0.365 54.403 54.000 0.063 0.000 1.028 446 D CB -0.089 40.817 40.800 0.177 0.000 1.087 446 D HN 0.598 nan 8.370 nan 0.000 0.510 447 K N 2.390 122.770 120.400 -0.035 0.000 2.550 447 K HA 0.302 4.611 4.320 -0.019 0.000 0.252 447 K C -1.417 175.189 176.600 0.010 0.000 0.943 447 K CA -0.841 55.456 56.287 0.016 0.000 0.806 447 K CB 1.189 33.711 32.500 0.036 0.000 1.289 447 K HN 0.206 nan 8.250 nan 0.000 0.435 448 D N 0.852 121.274 120.400 0.037 0.000 2.588 448 D HA 0.187 4.816 4.640 -0.019 0.000 0.268 448 D C 0.039 176.366 176.300 0.046 0.000 1.176 448 D CA -0.434 53.588 54.000 0.038 0.000 1.080 448 D CB 0.676 41.498 40.800 0.037 0.000 1.186 448 D HN 0.400 nan 8.370 nan 0.000 0.619 449 D N -1.135 119.287 120.400 0.036 0.000 2.336 449 D HA -0.055 4.573 4.640 -0.019 0.000 0.229 449 D C 0.360 176.618 176.300 -0.069 0.000 1.061 449 D CA 0.478 54.507 54.000 0.048 0.000 0.875 449 D CB 0.371 41.206 40.800 0.058 0.000 0.904 449 D HN 0.562 nan 8.370 nan 0.000 0.525 450 E N -0.368 119.757 120.200 -0.125 0.000 2.538 450 E HA 0.179 4.518 4.350 -0.019 0.000 0.207 450 E C 0.970 177.396 176.600 -0.290 0.000 1.002 450 E CA 0.115 56.347 56.400 -0.280 0.000 0.952 450 E CB 0.390 29.990 29.700 -0.168 0.000 1.031 450 E HN 0.169 nan 8.360 nan 0.000 0.476 451 G N 2.480 111.213 108.800 -0.110 0.000 2.159 451 G HA2 -0.335 3.614 3.960 -0.019 0.000 0.256 451 G HA3 -0.335 3.614 3.960 -0.019 0.000 0.256 451 G C 0.170 175.088 174.900 0.031 0.000 0.977 451 G CA 0.659 45.775 45.100 0.027 0.000 0.652 451 G HN 0.344 nan 8.290 nan 0.000 0.531 452 K N 0.343 120.746 120.400 0.005 0.000 2.144 452 K HA 0.628 4.936 4.320 -0.019 0.000 0.270 452 K C 0.440 177.066 176.600 0.044 0.000 1.005 452 K CA 0.359 56.658 56.287 0.021 0.000 0.932 452 K CB 1.206 33.710 32.500 0.005 0.000 1.021 452 K HN 1.565 nan 8.250 nan 0.000 0.462 453 G N 0.735 109.565 108.800 0.052 0.000 2.326 453 G HA2 -0.117 3.831 3.960 -0.019 0.000 0.413 453 G HA3 -0.117 3.831 3.960 -0.019 0.000 0.413 453 G C 0.249 175.191 174.900 0.070 0.000 1.444 453 G CA -0.167 44.971 45.100 0.064 0.000 1.002 453 G HN 0.644 nan 8.290 nan 0.000 0.649 454 T N -1.047 113.551 114.554 0.074 0.000 3.023 454 T HA 0.245 4.584 4.350 -0.019 0.000 0.266 454 T C 1.883 176.635 174.700 0.088 0.000 1.093 454 T CA 1.517 63.660 62.100 0.072 0.000 1.129 454 T CB -0.176 68.728 68.868 0.060 0.000 0.899 454 T HN 1.672 nan 8.240 nan 0.000 0.491 455 L N -0.898 120.380 121.223 0.092 0.000 4.937 455 L HA -0.172 4.156 4.340 -0.019 0.000 0.422 455 L C 0.626 177.547 176.870 0.086 0.000 1.059 455 L CA 0.399 55.304 54.840 0.109 0.000 1.111 455 L CB -1.758 40.407 42.059 0.176 0.000 2.033 455 L HN 0.433 nan 8.230 nan 0.000 0.708 456 K N 1.574 122.014 120.400 0.066 0.000 2.489 456 K HA 0.186 4.495 4.320 -0.019 0.000 0.278 456 K C 0.358 176.995 176.600 0.063 0.000 1.000 456 K CA 0.084 56.394 56.287 0.039 0.000 1.012 456 K CB 0.520 33.048 32.500 0.046 0.000 0.903 456 K HN 0.010 nan 8.250 nan 0.000 0.485 457 R N 1.780 122.295 120.500 0.024 0.000 2.349 457 R HA 0.304 4.633 4.340 -0.019 0.000 0.299 457 R C -1.040 175.279 176.300 0.032 0.000 1.027 457 R CA -0.230 55.897 56.100 0.045 0.000 0.958 457 R CB 1.924 32.231 30.300 0.011 0.000 1.047 457 R HN 0.549 nan 8.270 nan 0.000 0.468 458 S N 4.077 119.826 115.700 0.082 0.000 2.614 458 S HA 0.445 4.904 4.470 -0.019 0.000 0.288 458 S C -2.678 171.925 174.600 0.005 0.000 1.137 458 S CA -1.459 56.751 58.200 0.016 0.000 0.992 458 S CB 2.104 65.330 63.200 0.045 0.000 1.026 458 S HN 0.361 nan 8.310 nan 0.000 0.486 459 P HA 0.203 nan 4.420 nan 0.000 0.268 459 P C -0.446 176.840 177.300 -0.023 0.000 1.204 459 P CA -0.146 62.806 63.100 -0.247 0.000 0.768 459 P CB 0.448 31.644 31.700 -0.839 0.000 0.842 460 K N 1.647 122.146 120.400 0.165 0.000 2.148 460 K HA 0.245 4.554 4.320 -0.019 0.000 0.239 460 K C 1.115 177.786 176.600 0.118 0.000 1.018 460 K CA -0.836 55.526 56.287 0.125 0.000 0.923 460 K CB 0.217 32.842 32.500 0.207 0.000 1.117 460 K HN 0.169 nan 8.250 nan 0.000 0.477 461 L N 1.542 122.761 121.223 -0.006 0.000 2.079 461 L HA -0.215 4.114 4.340 -0.019 0.000 0.210 461 L C 2.041 179.022 176.870 0.184 0.000 1.081 461 L CA 2.029 56.867 54.840 -0.004 0.000 0.752 461 L CB -0.648 41.344 42.059 -0.111 0.000 0.896 461 L HN 0.803 nan 8.230 nan 0.000 0.433 462 S N -1.806 114.048 115.700 0.255 0.000 2.474 462 S HA -0.203 4.256 4.470 -0.019 0.000 0.235 462 S C 1.975 176.885 174.600 0.517 0.000 0.997 462 S CA 0.841 59.306 58.200 0.441 0.000 0.949 462 S CB -1.210 62.309 63.200 0.531 0.000 0.766 462 S HN 0.508 nan 8.310 nan 0.000 0.517 463 F N 3.117 123.237 119.950 0.284 0.000 2.051 463 F HA -0.066 4.461 4.527 0.001 0.000 0.296 463 F C 2.001 177.852 175.800 0.085 0.000 1.122 463 F CA 1.823 59.929 58.000 0.178 0.000 1.201 463 F CB -0.482 38.617 39.000 0.164 0.000 0.978 463 F HN 0.171 nan 8.300 nan 0.000 0.472 464 N N -0.771 118.177 118.700 0.414 0.000 2.396 464 N HA -0.145 4.584 4.740 -0.019 0.000 0.180 464 N C 1.278 176.856 175.510 0.113 0.000 1.028 464 N CA 0.987 54.167 53.050 0.216 0.000 0.893 464 N CB -0.531 38.085 38.487 0.215 0.000 0.967 464 N HN 0.586 nan 8.380 nan 0.000 0.440 465 W N 0.358 121.677 121.300 0.031 0.000 2.333 465 W HA -0.244 4.402 4.660 -0.022 0.000 0.316 465 W C 1.979 178.476 176.519 -0.037 0.000 1.215 465 W CA 1.253 58.607 57.345 0.016 0.000 1.278 465 W CB -0.752 28.752 29.460 0.074 0.000 1.154 465 W HN 0.107 nan 8.180 nan 0.000 0.486 466 Y N 1.805 121.890 120.300 -0.358 0.000 2.293 466 Y HA -0.158 4.380 4.550 -0.021 0.000 0.291 466 Y C 2.630 178.129 175.900 -0.668 0.000 1.137 466 Y CA 2.431 60.051 58.100 -0.799 0.000 1.202 466 Y CB -0.910 36.986 38.460 -0.940 0.000 0.990 466 Y HN 0.093 nan 8.280 nan 0.000 0.537 467 K N 0.084 120.180 120.400 -0.506 0.000 2.063 467 K HA -0.277 4.031 4.320 -0.019 0.000 0.208 467 K C 2.031 178.353 176.600 -0.462 0.000 1.048 467 K CA 1.981 57.991 56.287 -0.462 0.000 0.928 467 K CB -0.179 32.148 32.500 -0.287 0.000 0.713 467 K HN 0.220 nan 8.250 nan 0.000 0.442 468 E N 0.338 120.282 120.200 -0.427 0.000 2.152 468 E HA -0.085 4.253 4.350 -0.019 0.000 0.192 468 E C 1.758 178.029 176.600 -0.549 0.000 0.983 468 E CA 0.896 57.062 56.400 -0.390 0.000 0.818 468 E CB -0.040 29.493 29.700 -0.278 0.000 0.758 468 E HN 0.166 nan 8.360 nan 0.000 0.467 469 V N 0.943 120.368 119.914 -0.814 0.000 2.255 469 V HA -0.277 3.831 4.120 -0.019 0.000 0.247 469 V C 2.402 177.842 176.094 -1.090 0.000 1.051 469 V CA 1.988 63.719 62.300 -0.948 0.000 1.018 469 V CB -0.480 30.642 31.823 -1.168 0.000 0.641 469 V HN 0.326 nan 8.190 nan 0.000 0.445 470 I N 0.440 120.257 120.570 -1.256 0.000 2.179 470 I HA -0.253 3.906 4.170 -0.019 0.000 0.242 470 I C 2.693 178.419 176.117 -0.651 0.000 1.088 470 I CA 1.584 62.149 61.300 -1.225 0.000 1.357 470 I CB -0.725 36.722 38.000 -0.922 0.000 1.051 470 I HN 0.311 nan 8.210 nan 0.000 0.409 471 A N 0.785 123.321 122.820 -0.473 0.000 1.940 471 A HA -0.205 4.104 4.320 -0.019 0.000 0.219 471 A C 2.334 179.782 177.584 -0.226 0.000 1.176 471 A CA 2.197 54.068 52.037 -0.277 0.000 0.631 471 A CB -0.645 18.221 19.000 -0.225 0.000 0.814 471 A HN 0.553 nan 8.150 nan 0.000 0.446 472 S N -1.720 113.812 115.700 -0.280 0.000 2.556 472 S HA 0.115 4.574 4.470 -0.019 0.000 0.216 472 S C 0.659 175.162 174.600 -0.161 0.000 0.970 472 S CA 0.493 58.577 58.200 -0.193 0.000 0.912 472 S CB -0.361 62.724 63.200 -0.190 0.000 0.790 472 S HN 0.539 nan 8.310 nan 0.000 0.504 473 N N 1.255 119.830 118.700 -0.207 0.000 2.721 473 N HA -0.182 4.547 4.740 -0.019 0.000 0.249 473 N C 0.828 176.394 175.510 0.093 0.000 1.072 473 N CA 1.233 54.300 53.050 0.028 0.000 0.710 473 N CB -1.640 36.919 38.487 0.121 0.000 0.993 473 N HN 1.174 nan 8.380 nan 0.000 0.547 474 G N -1.566 107.143 108.800 -0.152 0.000 2.176 474 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.253 474 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.253 474 G C 0.623 175.491 174.900 -0.053 0.000 0.979 474 G CA 0.463 45.535 45.100 -0.047 0.000 0.641 474 G HN 0.499 nan 8.290 nan 0.000 0.530 475 D N 0.832 121.186 120.400 -0.076 0.000 2.219 475 D HA 0.062 4.691 4.640 -0.019 0.000 0.205 475 D C 0.302 176.569 176.300 -0.055 0.000 0.970 475 D CA 1.132 55.099 54.000 -0.055 0.000 0.851 475 D CB 0.104 40.871 40.800 -0.054 0.000 0.943 475 D HN 0.487 nan 8.370 nan 0.000 0.488 476 D N 0.312 120.655 120.400 -0.094 0.000 2.462 476 D HA 0.333 4.961 4.640 -0.019 0.000 0.245 476 D C 0.413 176.666 176.300 -0.078 0.000 1.122 476 D CA -0.284 53.674 54.000 -0.070 0.000 0.864 476 D CB 1.558 42.308 40.800 -0.083 0.000 1.098 476 D HN 0.062 nan 8.370 nan 0.000 0.541 477 I N 0.000 120.593 120.570 0.039 0.000 2.984 477 I HA 0.000 4.159 4.170 -0.019 0.000 0.288 477 I CA 0.000 61.414 61.300 0.191 0.000 1.566 477 I CB 0.000 38.133 38.000 0.221 0.000 1.214 477 I HN 0.000 nan 8.210 nan 0.000 0.494