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 1mbq_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKSATLN DATA SEQUENCE TYVQPVALPS XScAPXAGTM cTVSGWGNTM SSTADXKNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAGL EGGDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcAPGNP GVYAKVcIFN DWLTSTMAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXYX XXKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 3.949 123.879 119.914 0.027 0.000 2.459 17 V HA 0.722 4.832 4.120 -0.017 0.000 0.295 17 V C 1.050 177.168 176.094 0.040 0.000 1.029 17 V CA 0.393 62.714 62.300 0.035 0.000 0.874 17 V CB 1.419 33.271 31.823 0.050 0.000 0.985 17 V HN 1.139 nan 8.190 nan 0.000 0.438 18 G N 3.497 112.318 108.800 0.034 0.000 2.153 18 G HA2 -0.151 3.799 3.960 -0.017 0.000 0.252 18 G HA3 -0.151 3.799 3.960 -0.017 0.000 0.252 18 G C 0.476 175.408 174.900 0.054 0.000 0.994 18 G CA 0.337 45.461 45.100 0.040 0.000 0.698 18 G HN 1.298 nan 8.290 nan 0.000 0.521 19 G N -0.720 108.095 108.800 0.025 0.000 2.782 19 G HA2 0.866 4.816 3.960 -0.017 0.000 0.201 19 G HA3 0.866 4.816 3.960 -0.017 0.000 0.201 19 G C -0.326 174.619 174.900 0.075 0.000 1.374 19 G CA -0.366 44.732 45.100 -0.003 0.000 1.039 19 G HN 1.219 nan 8.290 nan 0.000 0.576 20 Y N -2.317 117.985 120.300 0.002 0.000 2.581 20 Y HA 0.686 5.225 4.550 -0.017 0.000 0.345 20 Y C -0.243 175.653 175.900 -0.006 0.000 1.036 20 Y CA -1.560 56.540 58.100 0.001 0.000 1.042 20 Y CB 1.145 39.607 38.460 0.004 0.000 1.289 20 Y HN 0.556 nan 8.280 nan 0.000 0.471 21 E N 1.398 121.683 120.200 0.142 0.000 2.376 21 E HA 0.246 4.586 4.350 -0.017 0.000 0.266 21 E C -0.788 175.893 176.600 0.135 0.000 1.009 21 E CA -0.414 56.029 56.400 0.072 0.000 0.902 21 E CB 0.486 30.250 29.700 0.108 0.000 0.972 21 E HN 0.767 nan 8.360 nan 0.000 0.439 22 c N 4.896 123.519 118.600 0.038 0.000 2.689 22 c HA 0.146 4.705 4.570 -0.017 0.000 0.409 22 c C 0.375 174.526 174.090 0.101 0.000 1.293 22 c CA -0.724 55.646 56.329 0.068 0.000 2.136 22 c CB -0.001 42.497 42.510 -0.020 0.000 2.719 22 c HN 0.623 nan 8.230 nan 0.000 0.644 23 K N 1.978 122.411 120.400 0.054 0.000 2.401 23 K HA 0.311 4.621 4.320 -0.017 0.000 0.278 23 K C 0.360 176.835 176.600 -0.209 0.000 1.018 23 K CA 0.249 56.507 56.287 -0.048 0.000 0.981 23 K CB 0.365 32.866 32.500 0.001 0.000 0.933 23 K HN 0.847 nan 8.250 nan 0.000 0.477 24 A N 3.451 125.955 122.820 -0.527 0.000 2.561 24 A HA 0.015 4.325 4.320 -0.017 0.000 0.251 24 A C -0.402 176.898 177.584 -0.474 0.000 1.062 24 A CA 0.275 51.738 52.037 -0.958 0.000 0.761 24 A CB -0.807 17.520 19.000 -1.121 0.000 0.986 24 A HN 0.737 nan 8.150 nan 0.000 0.510 25 Y N 0.479 120.785 120.300 0.010 0.000 4.668 25 Y HA -0.293 4.253 4.550 -0.006 0.000 0.234 25 Y C 1.800 177.734 175.900 0.057 0.000 1.056 25 Y CA 0.957 59.112 58.100 0.092 0.000 2.025 25 Y CB -2.610 35.958 38.460 0.180 0.000 1.613 25 Y HN 1.008 nan 8.280 nan 0.000 0.653 26 S N -1.436 114.325 115.700 0.100 0.000 2.562 26 S HA 0.051 4.511 4.470 -0.017 0.000 0.221 26 S C 0.753 175.400 174.600 0.079 0.000 0.975 26 S CA 0.504 58.757 58.200 0.088 0.000 0.918 26 S CB 0.238 63.475 63.200 0.062 0.000 0.772 26 S HN 0.401 nan 8.310 nan 0.000 0.531 27 Q N 1.262 121.073 119.800 0.019 0.000 2.943 27 Q HA 0.293 4.622 4.340 -0.017 0.000 0.327 27 Q C -2.298 173.558 176.000 -0.240 0.000 0.937 27 Q CA -1.658 54.056 55.803 -0.149 0.000 0.914 27 Q CB 1.143 29.731 28.738 -0.250 0.000 1.339 27 Q HN 0.366 nan 8.270 nan 0.000 0.417 28 P HA -0.187 nan 4.420 nan 0.000 0.226 28 P C 0.761 178.103 177.300 0.071 0.000 1.146 28 P CA 1.327 64.482 63.100 0.093 0.000 0.773 28 P CB 0.097 31.884 31.700 0.145 0.000 0.772 29 H N -1.721 117.419 119.070 0.117 0.000 2.563 29 H HA 0.157 4.702 4.556 -0.017 0.000 0.264 29 H C 0.800 176.202 175.328 0.123 0.000 0.957 29 H CA -0.233 55.880 56.048 0.110 0.000 1.173 29 H CB -0.450 29.364 29.762 0.087 0.000 1.420 29 H HN 0.122 nan 8.280 nan 0.000 0.551 30 Q N 2.806 122.432 119.800 -0.290 0.000 2.289 30 Q HA 0.289 4.619 4.340 -0.017 0.000 0.273 30 Q C -0.278 175.818 176.000 0.161 0.000 1.029 30 Q CA -0.238 55.522 55.803 -0.072 0.000 0.896 30 Q CB 0.908 29.519 28.738 -0.211 0.000 1.182 30 Q HN 0.342 nan 8.270 nan 0.000 0.385 31 V N 0.804 120.854 119.914 0.227 0.000 3.074 31 V HA 0.842 4.952 4.120 -0.017 0.000 0.314 31 V C -0.707 175.589 176.094 0.336 0.000 1.117 31 V CA -0.761 61.693 62.300 0.258 0.000 1.014 31 V CB 2.092 34.010 31.823 0.158 0.000 1.057 31 V HN 0.706 nan 8.190 nan 0.000 0.438 32 S N 2.540 118.361 115.700 0.202 0.000 2.478 32 S HA 0.689 5.149 4.470 -0.017 0.000 0.312 32 S C -0.698 173.871 174.600 -0.050 0.000 1.094 32 S CA -0.722 57.558 58.200 0.134 0.000 1.081 32 S CB 0.589 63.682 63.200 -0.177 0.000 1.007 32 S HN 0.783 nan 8.310 nan 0.000 0.475 33 L N 5.439 126.522 121.223 -0.233 0.000 2.265 33 L HA 0.482 4.811 4.340 -0.017 0.000 0.288 33 L C 0.692 177.333 176.870 -0.382 0.000 1.058 33 L CA -0.585 54.019 54.840 -0.394 0.000 0.809 33 L CB 0.768 42.381 42.059 -0.743 0.000 1.179 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 2.247 110.974 108.800 -0.121 0.000 2.812 38 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.219 38 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.219 38 G C -0.327 174.281 174.900 -0.487 0.000 1.275 38 G CA 0.580 45.536 45.100 -0.241 0.000 0.769 38 G HN 0.856 nan 8.290 nan 0.000 0.527 39 Y N -0.422 119.870 120.300 -0.013 0.000 2.609 39 Y HA 0.655 5.196 4.550 -0.014 0.000 0.342 39 Y C 0.305 176.258 175.900 0.087 0.000 1.058 39 Y CA -0.627 57.482 58.100 0.015 0.000 1.055 39 Y CB 1.087 39.561 38.460 0.023 0.000 1.292 39 Y HN 0.473 nan 8.280 nan 0.000 0.476 40 H N 1.493 120.644 119.070 0.135 0.000 2.964 40 H HA 0.115 4.660 4.556 -0.019 0.000 0.328 40 H C -0.068 175.372 175.328 0.187 0.000 1.030 40 H CA 0.327 56.398 56.048 0.039 0.000 1.445 40 H CB 0.319 30.021 29.762 -0.099 0.000 1.449 40 H HN 0.557 nan 8.280 nan 0.000 0.581 41 F N 0.866 120.444 119.950 -0.620 0.000 2.880 41 F HA 0.433 4.949 4.527 -0.018 0.000 0.346 41 F C -0.657 174.902 175.800 -0.401 0.000 1.054 41 F CA -0.800 56.978 58.000 -0.371 0.000 1.151 41 F CB -0.064 38.836 39.000 -0.166 0.000 1.066 41 F HN 0.482 nan 8.300 nan 0.000 0.566 42 c N 0.663 118.543 118.600 -1.201 0.000 3.307 42 c HA 0.751 5.311 4.570 -0.017 0.000 0.333 42 c C 0.653 174.504 174.090 -0.399 0.000 1.291 42 c CA -0.584 55.353 56.329 -0.654 0.000 1.273 42 c CB 1.131 43.249 42.510 -0.654 0.000 1.580 42 c HN 0.723 nan 8.230 nan 0.000 0.481 43 G N 0.095 108.876 108.800 -0.032 0.000 2.557 43 G HA2 0.832 4.782 3.960 -0.017 0.000 0.302 43 G HA3 0.832 4.782 3.960 -0.017 0.000 0.302 43 G C -0.209 174.717 174.900 0.044 0.000 1.311 43 G CA 0.191 45.383 45.100 0.153 0.000 1.030 43 G HN 1.471 nan 8.290 nan 0.000 0.509 44 G N -2.009 106.856 108.800 0.107 0.000 2.506 44 G HA2 0.518 4.468 3.960 -0.017 0.000 0.292 44 G HA3 0.518 4.468 3.960 -0.017 0.000 0.292 44 G C -1.421 173.567 174.900 0.146 0.000 1.425 44 G CA -0.295 44.862 45.100 0.094 0.000 0.788 44 G HN 0.901 nan 8.290 nan 0.000 0.490 45 S N -0.555 115.240 115.700 0.158 0.000 2.594 45 S HA 0.515 4.974 4.470 -0.017 0.000 0.296 45 S C -0.798 173.915 174.600 0.188 0.000 1.124 45 S CA -0.498 57.827 58.200 0.208 0.000 1.011 45 S CB 1.709 65.036 63.200 0.212 0.000 1.016 45 S HN 0.782 nan 8.310 nan 0.000 0.485 46 L N 4.880 126.226 121.223 0.205 0.000 2.361 46 L HA 0.352 4.682 4.340 -0.017 0.000 0.278 46 L C 0.815 177.785 176.870 0.165 0.000 1.113 46 L CA 0.316 55.262 54.840 0.177 0.000 0.849 46 L CB 0.865 43.025 42.059 0.168 0.000 1.155 46 L HN 0.624 nan 8.230 nan 0.000 0.452 47 V N 1.021 121.029 119.914 0.157 0.000 3.661 47 V HA 0.480 4.590 4.120 -0.017 0.000 0.271 47 V C 0.035 176.201 176.094 0.120 0.000 1.315 47 V CA 0.681 63.055 62.300 0.122 0.000 1.072 47 V CB -1.140 30.746 31.823 0.105 0.000 0.830 47 V HN 0.953 nan 8.190 nan 0.000 0.443 48 N N -1.032 117.759 118.700 0.152 0.000 3.356 48 N HA 0.132 4.862 4.740 -0.017 0.000 0.246 48 N C 0.499 176.089 175.510 0.134 0.000 1.480 48 N CA -0.054 53.080 53.050 0.140 0.000 0.877 48 N CB 0.258 38.844 38.487 0.166 0.000 1.431 48 N HN -0.025 nan 8.380 nan 0.000 0.500 49 E N -0.236 120.025 120.200 0.101 0.000 2.333 49 E HA -0.153 4.187 4.350 -0.017 0.000 0.198 49 E C -0.214 176.403 176.600 0.029 0.000 1.007 49 E CA 1.298 57.736 56.400 0.063 0.000 0.845 49 E CB -0.465 29.261 29.700 0.044 0.000 0.766 49 E HN 0.609 nan 8.360 nan 0.000 0.507 50 N N -0.835 117.888 118.700 0.039 0.000 2.227 50 N HA 0.068 4.798 4.740 -0.017 0.000 0.196 50 N C -0.573 174.719 175.510 -0.362 0.000 1.142 50 N CA 0.142 53.090 53.050 -0.169 0.000 0.887 50 N CB 0.404 38.751 38.487 -0.233 0.000 1.022 50 N HN 0.102 nan 8.380 nan 0.000 0.500 51 W N 0.638 121.945 121.300 0.013 0.000 2.844 51 W HA 0.605 5.258 4.660 -0.011 0.000 0.340 51 W C -0.511 176.025 176.519 0.030 0.000 1.093 51 W CA -0.619 56.732 57.345 0.011 0.000 1.212 51 W CB 1.316 30.770 29.460 -0.011 0.000 1.422 51 W HN -0.445 nan 8.180 nan 0.000 0.515 52 V N 2.824 122.911 119.914 0.290 0.000 2.656 52 V HA 0.539 4.649 4.120 -0.017 0.000 0.307 52 V C -0.662 175.554 176.094 0.203 0.000 1.051 52 V CA -1.139 61.280 62.300 0.198 0.000 0.893 52 V CB 1.813 33.711 31.823 0.125 0.000 0.999 52 V HN 0.308 nan 8.190 nan 0.000 0.426 53 V N 3.337 123.352 119.914 0.167 0.000 2.483 53 V HA 0.771 4.881 4.120 -0.017 0.000 0.295 53 V C 0.168 176.333 176.094 0.118 0.000 1.035 53 V CA 0.180 62.571 62.300 0.151 0.000 0.896 53 V CB 1.722 33.632 31.823 0.145 0.000 0.986 53 V HN 0.981 nan 8.190 nan 0.000 0.447 54 S N 2.627 118.384 115.700 0.095 0.000 2.880 54 S HA 0.866 5.326 4.470 -0.017 0.000 0.308 54 S C -0.744 173.861 174.600 0.009 0.000 1.195 54 S CA 0.083 58.306 58.200 0.039 0.000 0.866 54 S CB 1.696 64.893 63.200 -0.005 0.000 1.254 54 S HN 1.107 nan 8.310 nan 0.000 0.571 55 A N 0.643 123.424 122.820 -0.066 0.000 2.309 55 A HA 0.743 5.052 4.320 -0.017 0.000 0.298 55 A C 1.126 178.596 177.584 -0.189 0.000 1.165 55 A CA 0.154 52.127 52.037 -0.107 0.000 0.821 55 A CB 0.483 19.387 19.000 -0.158 0.000 1.102 55 A HN 1.324 nan 8.150 nan 0.000 0.500 56 A N 1.290 123.968 122.820 -0.236 0.000 1.972 56 A HA -0.161 4.149 4.320 -0.017 0.000 0.219 56 A C 1.720 179.004 177.584 -0.500 0.000 1.169 56 A CA 1.766 53.516 52.037 -0.477 0.000 0.635 56 A CB -0.943 17.480 19.000 -0.963 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.231 116.650 119.070 -0.315 0.000 2.559 57 H HA 0.013 4.560 4.556 -0.016 0.000 0.273 57 H C 1.265 176.619 175.328 0.044 0.000 1.000 57 H CA 1.161 57.165 56.048 -0.073 0.000 1.195 57 H CB -0.643 29.168 29.762 0.082 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 0.869 119.311 118.600 -0.263 0.000 2.697 58 c HA 0.082 4.642 4.570 -0.017 0.000 0.267 58 c C 0.878 175.053 174.090 0.143 0.000 1.278 58 c CA -0.720 55.578 56.329 -0.051 0.000 1.708 58 c CB -2.090 40.318 42.510 -0.170 0.000 1.860 58 c HN 0.556 nan 8.230 nan 0.000 0.589 59 Y N 3.088 123.367 120.300 -0.035 0.000 2.903 59 Y HA 0.124 4.664 4.550 -0.016 0.000 0.338 59 Y C 0.400 176.311 175.900 0.019 0.000 1.265 59 Y CA 1.088 59.184 58.100 -0.008 0.000 1.532 59 Y CB 0.160 38.585 38.460 -0.058 0.000 1.293 59 Y HN 0.259 nan 8.280 nan 0.000 0.609 60 K N 2.846 122.648 120.400 -0.996 0.000 2.557 60 K HA 0.141 4.451 4.320 -0.017 0.000 0.261 60 K C 0.501 176.517 176.600 -0.973 0.000 0.932 60 K CA -0.004 55.812 56.287 -0.785 0.000 0.829 60 K CB 1.949 34.234 32.500 -0.357 0.000 1.358 60 K HN 0.648 nan 8.250 nan 0.000 0.430 61 S N 1.655 116.993 115.700 -0.604 0.000 2.387 61 S HA -0.204 4.256 4.470 -0.017 0.000 0.230 61 S C 0.636 175.120 174.600 -0.192 0.000 1.035 61 S CA 0.789 58.815 58.200 -0.289 0.000 1.014 61 S CB -0.396 62.752 63.200 -0.086 0.000 0.836 61 S HN 0.702 nan 8.310 nan 0.000 0.466 62 R N -0.211 120.178 120.500 -0.185 0.000 2.651 62 R HA 0.750 5.080 4.340 -0.017 0.000 0.278 62 R C -1.315 174.926 176.300 -0.098 0.000 1.010 62 R CA -0.901 55.132 56.100 -0.113 0.000 0.896 62 R CB 2.083 32.335 30.300 -0.080 0.000 1.211 62 R HN 0.276 nan 8.270 nan 0.000 0.456 63 V N -2.161 117.721 119.914 -0.053 0.000 3.147 63 V HA 0.578 4.688 4.120 -0.017 0.000 0.306 63 V C -1.068 175.017 176.094 -0.015 0.000 1.209 63 V CA -0.994 61.307 62.300 0.001 0.000 1.023 63 V CB 2.073 33.942 31.823 0.077 0.000 1.059 63 V HN 1.010 nan 8.190 nan 0.000 0.435 64 E N 1.475 121.665 120.200 -0.017 0.000 2.133 64 E HA 0.638 4.978 4.350 -0.017 0.000 0.274 64 E C -1.362 175.198 176.600 -0.066 0.000 0.930 64 E CA -0.708 55.658 56.400 -0.056 0.000 0.770 64 E CB 1.997 31.630 29.700 -0.111 0.000 1.104 64 E HN 0.731 nan 8.360 nan 0.000 0.403 65 V N 5.757 125.651 119.914 -0.034 0.000 2.432 65 V HA 0.334 4.443 4.120 -0.017 0.000 0.275 65 V C 0.141 176.247 176.094 0.020 0.000 1.043 65 V CA -0.391 61.901 62.300 -0.013 0.000 0.925 65 V CB 1.089 32.922 31.823 0.016 0.000 0.985 65 V HN 0.664 nan 8.190 nan 0.000 0.466 66 R N 5.181 125.684 120.500 0.005 0.000 2.288 66 R HA 0.642 4.971 4.340 -0.017 0.000 0.326 66 R C -1.255 175.145 176.300 0.168 0.000 0.959 66 R CA -0.586 55.576 56.100 0.103 0.000 0.834 66 R CB 1.304 31.528 30.300 -0.127 0.000 1.157 66 R HN 0.496 nan 8.270 nan 0.000 0.470 70 E N -0.221 120.201 120.200 0.370 0.000 2.242 70 E HA 0.521 4.860 4.350 -0.017 0.000 0.275 70 E C 0.241 177.130 176.600 0.481 0.000 1.002 70 E CA -0.542 56.070 56.400 0.354 0.000 0.841 70 E CB 2.476 32.275 29.700 0.165 0.000 1.109 70 E HN 0.313 nan 8.360 nan 0.000 0.394 71 H N 1.122 120.339 119.070 0.244 0.000 1.955 71 H HA 0.136 4.681 4.556 -0.019 0.000 0.196 71 H C -0.172 175.331 175.328 0.292 0.000 0.891 71 H CA 0.143 56.290 56.048 0.165 0.000 1.001 71 H CB 0.578 30.224 29.762 -0.194 0.000 1.195 71 H HN 0.295 nan 8.280 nan 0.000 0.384 72 N N 1.794 120.528 118.700 0.058 0.000 2.485 72 N HA 0.084 4.814 4.740 -0.017 0.000 0.243 72 N C 0.971 176.436 175.510 -0.075 0.000 0.987 72 N CA -0.125 52.913 53.050 -0.019 0.000 0.940 72 N CB 0.607 39.107 38.487 0.022 0.000 1.122 72 N HN 0.615 nan 8.380 nan 0.000 0.509 73 I N 0.478 120.887 120.570 -0.268 0.000 3.334 73 I HA 0.020 4.180 4.170 -0.017 0.000 0.282 73 I C 1.383 177.389 176.117 -0.186 0.000 1.313 73 I CA 0.826 61.897 61.300 -0.383 0.000 1.396 73 I CB 0.091 37.611 38.000 -0.799 0.000 1.054 73 I HN 0.283 nan 8.210 nan 0.000 0.495 74 K N 1.011 121.350 120.400 -0.101 0.000 2.358 74 K HA 0.322 4.632 4.320 -0.017 0.000 0.200 74 K C -0.314 176.281 176.600 -0.009 0.000 1.030 74 K CA 0.045 56.307 56.287 -0.042 0.000 1.097 74 K CB 0.857 33.344 32.500 -0.021 0.000 0.862 74 K HN 0.216 nan 8.250 nan 0.000 0.534 75 V N 1.320 121.234 119.914 -0.000 0.000 2.588 75 V HA 0.204 4.314 4.120 -0.017 0.000 0.304 75 V C -0.461 175.650 176.094 0.029 0.000 1.042 75 V CA -0.940 61.370 62.300 0.018 0.000 0.877 75 V CB 1.821 33.658 31.823 0.023 0.000 0.996 75 V HN 0.048 nan 8.190 nan 0.000 0.425 76 T N 3.838 118.405 114.554 0.022 0.000 2.779 76 T HA 0.170 4.510 4.350 -0.017 0.000 0.296 76 T C 0.851 175.550 174.700 -0.002 0.000 0.938 76 T CA 0.064 62.167 62.100 0.005 0.000 1.119 76 T CB 0.610 69.466 68.868 -0.019 0.000 0.891 76 T HN 0.798 nan 8.240 nan 0.000 0.526 77 E N 1.523 121.722 120.200 -0.002 0.000 2.476 77 E HA 0.283 4.623 4.350 -0.017 0.000 0.199 77 E C 1.695 178.255 176.600 -0.066 0.000 1.021 77 E CA 0.093 56.496 56.400 0.005 0.000 0.907 77 E CB 0.437 30.188 29.700 0.084 0.000 0.974 77 E HN 0.929 nan 8.360 nan 0.000 0.489 78 G N 1.285 110.019 108.800 -0.110 0.000 2.175 78 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.244 78 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.244 78 G C 1.128 175.879 174.900 -0.248 0.000 0.982 78 G CA 0.696 45.705 45.100 -0.153 0.000 0.641 78 G HN 0.392 nan 8.290 nan 0.000 0.527 79 S N -0.584 114.914 115.700 -0.336 0.000 2.524 79 S HA 0.437 4.897 4.470 -0.017 0.000 0.215 79 S C 0.483 174.945 174.600 -0.230 0.000 0.986 79 S CA 0.548 58.415 58.200 -0.554 0.000 0.911 79 S CB 0.681 63.188 63.200 -1.155 0.000 0.805 79 S HN 0.484 nan 8.310 nan 0.000 0.501 80 E N 1.981 122.079 120.200 -0.171 0.000 2.383 80 E HA 0.418 4.758 4.350 -0.017 0.000 0.264 80 E C -0.395 176.068 176.600 -0.229 0.000 1.050 80 E CA 0.170 56.485 56.400 -0.140 0.000 0.896 80 E CB 0.381 29.953 29.700 -0.212 0.000 0.982 80 E HN 0.378 nan 8.360 nan 0.000 0.424 81 Q N 1.670 121.422 119.800 -0.081 0.000 2.290 81 Q HA 0.339 4.669 4.340 -0.017 0.000 0.269 81 Q C -1.316 174.799 176.000 0.191 0.000 1.016 81 Q CA -0.602 55.175 55.803 -0.043 0.000 0.754 81 Q CB 1.120 29.877 28.738 0.032 0.000 1.247 81 Q HN 0.374 nan 8.270 nan 0.000 0.451 82 F N 3.616 123.557 119.950 -0.015 0.000 2.385 82 F HA 0.525 5.055 4.527 0.004 0.000 0.360 82 F C 0.075 175.861 175.800 -0.023 0.000 1.122 82 F CA -1.166 56.820 58.000 -0.023 0.000 1.090 82 F CB 0.553 39.533 39.000 -0.033 0.000 1.150 82 F HN 0.326 nan 8.300 nan 0.000 0.472 83 I N 2.609 123.274 120.570 0.158 0.000 2.498 83 I HA 0.287 4.447 4.170 -0.017 0.000 0.290 83 I C -0.069 176.060 176.117 0.021 0.000 1.032 83 I CA -0.837 60.503 61.300 0.065 0.000 1.073 83 I CB 2.246 40.267 38.000 0.036 0.000 1.251 83 I HN 0.498 nan 8.210 nan 0.000 0.426 84 S N 3.653 119.354 115.700 0.001 0.000 2.601 84 S HA 0.431 4.890 4.470 -0.017 0.000 0.271 84 S C 0.206 174.781 174.600 -0.042 0.000 1.305 84 S CA -0.763 57.423 58.200 -0.022 0.000 1.022 84 S CB 1.343 64.529 63.200 -0.024 0.000 0.940 84 S HN 0.678 nan 8.310 nan 0.000 0.525 85 S N 1.162 116.833 115.700 -0.048 0.000 2.592 85 S HA 0.394 4.853 4.470 -0.017 0.000 0.271 85 S C 0.912 175.468 174.600 -0.072 0.000 1.326 85 S CA -0.172 57.988 58.200 -0.067 0.000 1.024 85 S CB 1.094 64.263 63.200 -0.052 0.000 0.921 85 S HN 1.181 nan 8.310 nan 0.000 0.527 86 S N 1.211 116.851 115.700 -0.100 0.000 2.539 86 S HA 0.361 4.820 4.470 -0.017 0.000 0.226 86 S C 0.401 174.963 174.600 -0.062 0.000 1.054 86 S CA -0.650 57.498 58.200 -0.085 0.000 0.910 86 S CB -0.093 63.038 63.200 -0.115 0.000 0.818 86 S HN 0.773 nan 8.310 nan 0.000 0.490 87 R N 0.257 120.715 120.500 -0.070 0.000 2.566 87 R HA 0.638 4.968 4.340 -0.017 0.000 0.271 87 R C -2.168 174.166 176.300 0.056 0.000 1.071 87 R CA -0.541 55.561 56.100 0.004 0.000 0.915 87 R CB 2.494 32.805 30.300 0.018 0.000 1.228 87 R HN 0.102 nan 8.270 nan 0.000 0.449 88 V N 4.593 124.586 119.914 0.132 0.000 2.443 88 V HA 0.503 4.613 4.120 -0.017 0.000 0.293 88 V C -0.385 175.894 176.094 0.309 0.000 1.021 88 V CA -0.593 61.829 62.300 0.203 0.000 0.848 88 V CB 1.803 33.707 31.823 0.135 0.000 0.998 88 V HN 0.596 nan 8.190 nan 0.000 0.424 89 I N 4.947 125.700 120.570 0.305 0.000 2.411 89 I HA 0.519 4.679 4.170 -0.017 0.000 0.284 89 I C 0.326 176.636 176.117 0.321 0.000 1.012 89 I CA -0.544 60.933 61.300 0.294 0.000 1.119 89 I CB 1.555 39.724 38.000 0.281 0.000 1.261 89 I HN 0.463 nan 8.210 nan 0.000 0.448 90 R N 3.324 123.929 120.500 0.174 0.000 2.531 90 R HA 0.238 4.567 4.340 -0.017 0.000 0.273 90 R C 0.285 176.622 176.300 0.062 0.000 1.070 90 R CA -0.712 55.421 56.100 0.055 0.000 1.112 90 R CB 0.655 30.862 30.300 -0.155 0.000 1.049 90 R HN 0.517 nan 8.270 nan 0.000 0.508 91 H N 4.742 123.644 119.070 -0.280 0.000 2.928 91 H HA -0.001 4.544 4.556 -0.017 0.000 0.338 91 H C -1.472 173.676 175.328 -0.300 0.000 1.047 91 H CA -1.219 54.386 56.048 -0.738 0.000 1.435 91 H CB 1.279 30.471 29.762 -0.950 0.000 1.428 91 H HN 0.421 nan 8.280 nan 0.000 0.590 92 P HA -0.142 nan 4.420 nan 0.000 0.219 92 P C 0.081 177.389 177.300 0.014 0.000 1.146 92 P CA 1.404 64.409 63.100 -0.158 0.000 0.808 92 P CB 0.283 31.870 31.700 -0.189 0.000 0.779 93 N N -2.017 116.817 118.700 0.223 0.000 2.251 93 N HA 0.022 4.752 4.740 -0.017 0.000 0.217 93 N C 0.038 175.622 175.510 0.124 0.000 1.124 93 N CA -0.582 52.579 53.050 0.185 0.000 0.843 93 N CB -0.194 38.416 38.487 0.205 0.000 1.024 93 N HN 0.098 nan 8.380 nan 0.000 0.501 94 Y N 2.016 122.327 120.300 0.019 0.000 2.610 94 Y HA 0.100 4.641 4.550 -0.015 0.000 0.332 94 Y C -0.035 175.837 175.900 -0.047 0.000 1.201 94 Y CA -0.214 57.858 58.100 -0.047 0.000 1.465 94 Y CB 0.656 39.076 38.460 -0.067 0.000 1.283 94 Y HN -0.206 nan 8.280 nan 0.000 0.563 95 S N 3.716 118.879 115.700 -0.896 0.000 2.605 95 S HA 0.303 4.763 4.470 -0.017 0.000 0.308 95 S C 0.419 174.412 174.600 -1.011 0.000 1.113 95 S CA -0.199 57.549 58.200 -0.754 0.000 1.049 95 S CB 0.553 63.599 63.200 -0.256 0.000 1.001 95 S HN 0.870 nan 8.310 nan 0.000 0.480 96 S N 4.178 119.304 115.700 -0.957 0.000 2.515 96 S HA -0.013 4.447 4.470 -0.017 0.000 0.231 96 S C 1.129 175.481 174.600 -0.414 0.000 0.987 96 S CA 0.316 58.159 58.200 -0.594 0.000 0.936 96 S CB -0.678 62.288 63.200 -0.391 0.000 0.766 96 S HN 0.837 nan 8.310 nan 0.000 0.528 97 Y N 3.230 123.369 120.300 -0.269 0.000 2.263 97 Y HA -0.001 4.540 4.550 -0.016 0.000 0.292 97 Y C 2.337 178.095 175.900 -0.236 0.000 1.130 97 Y CA 1.096 59.072 58.100 -0.207 0.000 1.179 97 Y CB -0.245 38.114 38.460 -0.168 0.000 0.998 97 Y HN 0.643 nan 8.280 nan 0.000 0.532 98 N N -1.665 116.966 118.700 -0.115 0.000 2.118 98 N HA 0.107 4.836 4.740 -0.017 0.000 0.226 98 N C -0.076 175.252 175.510 -0.304 0.000 1.305 98 N CA 0.073 52.992 53.050 -0.219 0.000 0.890 98 N CB 0.772 39.180 38.487 -0.130 0.000 1.118 98 N HN -0.044 nan 8.380 nan 0.000 0.511 99 I N 1.041 121.458 120.570 -0.256 0.000 5.805 99 I HA -0.229 3.930 4.170 -0.017 0.000 0.126 99 I C -0.411 175.727 176.117 0.035 0.000 1.817 99 I CA 0.717 61.954 61.300 -0.107 0.000 2.039 99 I CB -2.688 35.174 38.000 -0.230 0.000 3.393 99 I HN 0.431 nan 8.210 nan 0.000 0.170 100 D N 2.423 122.804 120.400 -0.032 0.000 2.372 100 D HA 0.184 4.814 4.640 -0.017 0.000 0.243 100 D C 0.993 177.346 176.300 0.088 0.000 1.121 100 D CA 0.482 54.513 54.000 0.051 0.000 0.898 100 D CB 0.452 41.258 40.800 0.010 0.000 1.202 100 D HN 0.249 nan 8.370 nan 0.000 0.428 101 N N 2.405 121.170 118.700 0.109 0.000 2.714 101 N HA -0.235 4.494 4.740 -0.017 0.000 0.253 101 N C -0.934 174.581 175.510 0.008 0.000 1.024 101 N CA 0.485 53.521 53.050 -0.024 0.000 0.726 101 N CB -0.970 37.370 38.487 -0.246 0.000 0.908 101 N HN 0.497 nan 8.380 nan 0.000 0.542 102 D N 1.111 121.586 120.400 0.125 0.000 2.688 102 D HA 0.372 5.002 4.640 -0.017 0.000 0.228 102 D C 0.051 176.334 176.300 -0.029 0.000 1.116 102 D CA 0.030 54.118 54.000 0.146 0.000 1.023 102 D CB -0.249 40.718 40.800 0.279 0.000 1.100 102 D HN 0.512 nan 8.370 nan 0.000 0.487 103 I N 1.224 121.682 120.570 -0.187 0.000 2.769 103 I HA 0.478 4.638 4.170 -0.017 0.000 0.298 103 I C -1.516 174.550 176.117 -0.086 0.000 1.128 103 I CA -0.939 60.258 61.300 -0.173 0.000 1.031 103 I CB 1.823 39.594 38.000 -0.381 0.000 1.235 103 I HN 0.082 nan 8.210 nan 0.000 0.423 104 M N 7.226 126.871 119.600 0.075 0.000 2.520 104 M HA 0.524 4.994 4.480 -0.017 0.000 0.283 104 M C -2.354 174.104 176.300 0.264 0.000 1.237 104 M CA -0.637 54.782 55.300 0.198 0.000 0.885 104 M CB 2.315 34.970 32.600 0.091 0.000 1.727 104 M HN 0.516 nan 8.290 nan 0.000 0.468 105 L N 4.257 125.672 121.223 0.320 0.000 2.346 105 L HA 0.646 4.976 4.340 -0.017 0.000 0.276 105 L C -1.213 175.859 176.870 0.335 0.000 1.006 105 L CA -0.729 54.281 54.840 0.284 0.000 0.817 105 L CB 2.179 44.310 42.059 0.120 0.000 1.272 105 L HN 0.676 nan 8.230 nan 0.000 0.421 106 I N 3.294 124.057 120.570 0.321 0.000 2.436 106 I HA 0.334 4.494 4.170 -0.017 0.000 0.289 106 I C -0.336 175.802 176.117 0.034 0.000 1.010 106 I CA -0.602 60.800 61.300 0.170 0.000 1.098 106 I CB 2.012 40.065 38.000 0.087 0.000 1.266 106 I HN 0.480 nan 8.210 nan 0.000 0.434 107 K N 6.985 127.232 120.400 -0.255 0.000 2.183 107 K HA 0.564 4.874 4.320 -0.017 0.000 0.274 107 K C -0.935 175.410 176.600 -0.424 0.000 1.009 107 K CA -0.579 55.229 56.287 -0.799 0.000 0.888 107 K CB 1.053 32.856 32.500 -1.161 0.000 1.078 107 K HN 0.551 nan 8.250 nan 0.000 0.459 108 L N 3.623 124.606 121.223 -0.400 0.000 2.349 108 L HA 0.078 4.408 4.340 -0.017 0.000 0.275 108 L C 1.647 178.395 176.870 -0.204 0.000 1.115 108 L CA -0.333 54.377 54.840 -0.217 0.000 0.820 108 L CB 1.456 43.425 42.059 -0.149 0.000 1.135 108 L HN 0.873 nan 8.230 nan 0.000 0.445 109 S N 1.505 117.128 115.700 -0.130 0.000 2.423 109 S HA -0.046 4.414 4.470 -0.017 0.000 0.231 109 S C 0.529 175.077 174.600 -0.086 0.000 1.014 109 S CA 0.647 58.785 58.200 -0.103 0.000 0.965 109 S CB -0.069 63.091 63.200 -0.067 0.000 0.785 109 S HN 0.654 nan 8.310 nan 0.000 0.495 110 K N 1.621 121.975 120.400 -0.076 0.000 2.464 110 K HA 0.415 4.725 4.320 -0.017 0.000 0.253 110 K C -0.848 175.718 176.600 -0.057 0.000 0.933 110 K CA -0.458 55.796 56.287 -0.056 0.000 0.801 110 K CB 2.198 34.678 32.500 -0.033 0.000 1.271 110 K HN 0.264 nan 8.250 nan 0.000 0.430 111 S N 0.798 116.469 115.700 -0.049 0.000 2.560 111 S HA 0.291 4.751 4.470 -0.017 0.000 0.284 111 S C 0.333 174.925 174.600 -0.013 0.000 1.327 111 S CA -0.915 57.264 58.200 -0.036 0.000 1.055 111 S CB 0.869 64.056 63.200 -0.021 0.000 0.868 111 S HN 0.640 nan 8.310 nan 0.000 0.506 112 A N 2.696 125.516 122.820 0.001 0.000 2.371 112 A HA 0.528 4.838 4.320 -0.017 0.000 0.257 112 A C 0.556 178.153 177.584 0.022 0.000 1.089 112 A CA -0.617 51.432 52.037 0.020 0.000 0.794 112 A CB -0.057 18.967 19.000 0.041 0.000 1.029 112 A HN 0.822 nan 8.150 nan 0.000 0.488 113 T N 3.476 118.044 114.554 0.023 0.000 2.727 113 T HA 0.398 4.738 4.350 -0.017 0.000 0.298 113 T C 0.103 174.817 174.700 0.024 0.000 0.942 113 T CA 0.071 62.182 62.100 0.018 0.000 0.997 113 T CB -0.230 68.645 68.868 0.012 0.000 0.917 113 T HN 0.411 nan 8.240 nan 0.000 0.487 114 L N 5.347 126.581 121.223 0.018 0.000 2.367 114 L HA 0.406 4.736 4.340 -0.017 0.000 0.275 114 L C 0.647 177.509 176.870 -0.014 0.000 1.129 114 L CA -0.382 54.467 54.840 0.015 0.000 0.839 114 L CB 0.083 42.153 42.059 0.019 0.000 1.133 114 L HN 0.768 nan 8.230 nan 0.000 0.453 115 N N -0.691 117.987 118.700 -0.038 0.000 3.588 115 N HA 0.054 4.783 4.740 -0.017 0.000 0.340 115 N C 0.360 175.746 175.510 -0.205 0.000 1.609 115 N CA -0.212 52.768 53.050 -0.116 0.000 0.811 115 N CB 0.319 38.731 38.487 -0.125 0.000 2.184 115 N HN 0.233 nan 8.380 nan 0.000 0.577 116 T N -2.032 112.263 114.554 -0.431 0.000 2.881 116 T HA -0.052 4.287 4.350 -0.017 0.000 0.270 116 T C 0.318 174.702 174.700 -0.527 0.000 1.068 116 T CA 1.507 63.282 62.100 -0.542 0.000 1.131 116 T CB -0.451 67.957 68.868 -0.768 0.000 0.871 116 T HN 0.453 nan 8.240 nan 0.000 0.479 117 Y N -0.009 120.202 120.300 -0.149 0.000 2.458 117 Y HA 0.507 5.035 4.550 -0.037 0.000 0.254 117 Y C 0.504 176.404 175.900 0.001 0.000 1.120 117 Y CA -0.752 57.243 58.100 -0.174 0.000 1.282 117 Y CB 0.480 38.712 38.460 -0.381 0.000 1.109 117 Y HN -0.012 nan 8.280 nan 0.000 0.526 118 V N 2.294 122.270 119.914 0.104 0.000 2.447 118 V HA 0.448 4.558 4.120 -0.017 0.000 0.292 118 V C -0.791 175.352 176.094 0.082 0.000 1.021 118 V CA -0.750 61.619 62.300 0.116 0.000 0.850 118 V CB 1.509 33.400 31.823 0.114 0.000 1.005 118 V HN 0.008 nan 8.190 nan 0.000 0.426 119 Q N 5.351 125.218 119.800 0.110 0.000 2.345 119 Q HA 0.517 4.846 4.340 -0.017 0.000 0.275 119 Q C -2.858 173.231 176.000 0.149 0.000 1.063 119 Q CA -1.714 54.151 55.803 0.105 0.000 0.819 119 Q CB 3.763 32.557 28.738 0.093 0.000 1.356 119 Q HN 0.397 nan 8.270 nan 0.000 0.418 120 P HA 0.235 nan 4.420 nan 0.000 0.276 120 P C -0.582 176.776 177.300 0.098 0.000 1.244 120 P CA -0.444 62.733 63.100 0.128 0.000 0.801 120 P CB 1.345 33.104 31.700 0.098 0.000 1.006 121 V N 1.142 121.091 119.914 0.057 0.000 2.547 121 V HA 0.607 4.717 4.120 -0.017 0.000 0.299 121 V C -0.017 176.059 176.094 -0.029 0.000 1.040 121 V CA -0.844 61.411 62.300 -0.074 0.000 0.913 121 V CB 1.113 32.743 31.823 -0.321 0.000 0.992 121 V HN 0.795 nan 8.190 nan 0.000 0.449 122 A N 6.460 129.258 122.820 -0.036 0.000 2.407 122 A HA 0.568 4.878 4.320 -0.017 0.000 0.248 122 A C -0.126 177.454 177.584 -0.007 0.000 1.082 122 A CA -0.351 51.679 52.037 -0.012 0.000 0.785 122 A CB 0.092 19.085 19.000 -0.012 0.000 1.020 122 A HN 0.913 nan 8.150 nan 0.000 0.489 123 L N 3.078 124.307 121.223 0.010 0.000 2.436 123 L HA 0.299 4.629 4.340 -0.017 0.000 0.265 123 L C -1.637 175.243 176.870 0.017 0.000 1.168 123 L CA -1.731 53.124 54.840 0.025 0.000 0.815 123 L CB 0.767 42.845 42.059 0.032 0.000 1.109 123 L HN 0.551 nan 8.230 nan 0.000 0.462 124 P HA 0.035 nan 4.420 nan 0.000 0.268 124 P C -0.722 176.582 177.300 0.007 0.000 1.204 124 P CA -0.247 62.859 63.100 0.010 0.000 0.768 124 P CB 0.959 32.669 31.700 0.017 0.000 0.842 128 c N 2.728 121.293 118.600 -0.058 0.000 2.566 128 c HA 0.752 5.312 4.570 -0.017 0.000 0.393 128 c C 1.434 175.457 174.090 -0.111 0.000 1.309 128 c CA 0.199 56.475 56.329 -0.089 0.000 1.801 128 c CB -0.866 41.590 42.510 -0.089 0.000 2.493 128 c HN 1.058 nan 8.230 nan 0.000 0.575 129 A N 7.535 130.263 122.820 -0.153 0.000 2.488 129 A HA 0.502 4.811 4.320 -0.017 0.000 0.249 129 A C -1.243 176.238 177.584 -0.173 0.000 1.083 129 A CA -0.538 51.404 52.037 -0.158 0.000 0.768 129 A CB -0.164 18.723 19.000 -0.189 0.000 1.017 129 A HN 0.790 nan 8.150 nan 0.000 0.496 133 G N 0.343 109.113 108.800 -0.050 0.000 2.213 133 G HA2 -0.090 3.860 3.960 -0.017 0.000 0.236 133 G HA3 -0.090 3.860 3.960 -0.017 0.000 0.236 133 G C 0.508 175.381 174.900 -0.044 0.000 0.991 133 G CA 0.615 45.692 45.100 -0.038 0.000 0.629 133 G HN 1.731 nan 8.290 nan 0.000 0.517 134 T N 2.162 116.677 114.554 -0.066 0.000 2.888 134 T HA 0.466 4.806 4.350 -0.017 0.000 0.301 134 T C 0.461 175.124 174.700 -0.061 0.000 1.001 134 T CA 0.567 62.628 62.100 -0.066 0.000 1.147 134 T CB 1.223 70.036 68.868 -0.093 0.000 0.931 134 T HN 0.412 nan 8.240 nan 0.000 0.541 135 M N 4.099 123.678 119.600 -0.036 0.000 2.185 135 M HA 0.406 4.876 4.480 -0.017 0.000 0.357 135 M C -0.959 175.326 176.300 -0.025 0.000 1.260 135 M CA -0.434 54.854 55.300 -0.021 0.000 1.124 135 M CB -0.415 32.192 32.600 0.011 0.000 1.600 135 M HN 0.726 nan 8.290 nan 0.000 0.467 136 c N 1.613 120.196 118.600 -0.028 0.000 3.044 136 c HA 0.846 5.406 4.570 -0.017 0.000 0.315 136 c C -0.303 173.784 174.090 -0.004 0.000 1.320 136 c CA -0.765 55.547 56.329 -0.028 0.000 1.582 136 c CB 2.448 44.920 42.510 -0.063 0.000 2.039 136 c HN 0.828 nan 8.230 nan 0.000 0.466 137 T N 1.036 115.592 114.554 0.003 0.000 2.807 137 T HA 0.606 4.945 4.350 -0.017 0.000 0.279 137 T C -0.928 173.770 174.700 -0.003 0.000 0.993 137 T CA -0.265 61.845 62.100 0.017 0.000 0.970 137 T CB 1.512 70.409 68.868 0.048 0.000 0.950 137 T HN 0.630 nan 8.240 nan 0.000 0.441 138 V N 3.539 123.439 119.914 -0.022 0.000 2.680 138 V HA 0.907 5.017 4.120 -0.017 0.000 0.309 138 V C -0.783 175.278 176.094 -0.055 0.000 1.052 138 V CA -0.340 61.951 62.300 -0.015 0.000 0.908 138 V CB 1.955 33.781 31.823 0.005 0.000 1.001 138 V HN 1.096 nan 8.190 nan 0.000 0.431 139 S N 3.886 119.547 115.700 -0.066 0.000 2.618 139 S HA 1.047 5.507 4.470 -0.017 0.000 0.277 139 S C -0.347 174.125 174.600 -0.214 0.000 1.138 139 S CA -0.187 57.906 58.200 -0.179 0.000 0.844 139 S CB 1.806 64.869 63.200 -0.228 0.000 1.127 139 S HN 2.048 nan 8.310 nan 0.000 0.474 140 G N -0.469 108.105 108.800 -0.377 0.000 2.316 140 G HA2 0.387 4.337 3.960 -0.017 0.000 0.296 140 G HA3 0.387 4.337 3.960 -0.017 0.000 0.296 140 G C -1.550 173.072 174.900 -0.462 0.000 1.399 140 G CA -0.791 44.082 45.100 -0.378 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.313 122.520 121.300 -0.155 0.000 2.862 141 W HA 0.430 5.079 4.660 -0.019 0.000 0.426 141 W C 0.932 177.387 176.519 -0.107 0.000 0.950 141 W CA -0.156 57.044 57.345 -0.240 0.000 2.150 141 W CB 0.870 29.992 29.460 -0.563 0.000 1.161 141 W HN 0.811 nan 8.180 nan 0.000 0.696 142 G N 1.192 110.081 108.800 0.149 0.000 2.535 142 G HA2 0.050 4.000 3.960 -0.017 0.000 0.282 142 G HA3 0.050 4.000 3.960 -0.017 0.000 0.282 142 G C 0.104 175.063 174.900 0.098 0.000 1.350 142 G CA -0.555 44.639 45.100 0.157 0.000 1.039 142 G HN -0.111 nan 8.290 nan 0.000 0.509 143 N N -0.276 118.477 118.700 0.089 0.000 2.293 143 N HA 0.058 4.788 4.740 -0.017 0.000 0.253 143 N C 1.439 176.977 175.510 0.047 0.000 1.248 143 N CA 0.885 53.973 53.050 0.063 0.000 0.845 143 N CB 1.132 39.654 38.487 0.058 0.000 1.073 143 N HN 0.585 nan 8.380 nan 0.000 0.464 144 T N -1.858 112.718 114.554 0.037 0.000 2.971 144 T HA 0.146 4.486 4.350 -0.017 0.000 0.252 144 T C 0.781 175.499 174.700 0.029 0.000 1.022 144 T CA -0.128 61.988 62.100 0.026 0.000 0.980 144 T CB -0.120 68.759 68.868 0.018 0.000 1.044 144 T HN 0.530 nan 8.240 nan 0.000 0.501 145 M N 1.478 121.096 119.600 0.031 0.000 2.393 145 M HA -0.159 4.310 4.480 -0.017 0.000 0.201 145 M C 0.085 176.400 176.300 0.026 0.000 0.403 145 M CA 0.450 55.768 55.300 0.029 0.000 0.471 145 M CB -2.261 30.359 32.600 0.033 0.000 1.669 145 M HN 0.483 nan 8.290 nan 0.000 0.864 146 S N -1.613 114.101 115.700 0.023 0.000 2.588 146 S HA 0.648 5.108 4.470 -0.017 0.000 0.275 146 S C 0.610 175.222 174.600 0.020 0.000 1.130 146 S CA -0.178 58.034 58.200 0.021 0.000 0.855 146 S CB 2.240 65.454 63.200 0.022 0.000 1.116 146 S HN 0.221 nan 8.310 nan 0.000 0.472 147 S N 0.978 116.689 115.700 0.018 0.000 2.503 147 S HA 0.039 4.498 4.470 -0.017 0.000 0.217 147 S C 1.626 176.237 174.600 0.018 0.000 0.999 147 S CA 0.897 59.108 58.200 0.017 0.000 0.914 147 S CB 0.036 63.245 63.200 0.015 0.000 0.782 147 S HN 0.909 nan 8.310 nan 0.000 0.520 148 T N -0.387 114.179 114.554 0.020 0.000 3.015 148 T HA 0.435 4.775 4.350 -0.017 0.000 0.250 148 T C 0.687 175.401 174.700 0.023 0.000 1.057 148 T CA 0.214 62.327 62.100 0.021 0.000 1.066 148 T CB 0.004 68.885 68.868 0.022 0.000 0.959 148 T HN 0.214 nan 8.240 nan 0.000 0.488 149 A N 2.173 125.006 122.820 0.022 0.000 2.316 149 A HA 0.554 4.864 4.320 -0.017 0.000 0.311 149 A C -0.035 177.559 177.584 0.017 0.000 1.339 149 A CA -0.599 51.449 52.037 0.019 0.000 0.960 149 A CB -0.083 18.926 19.000 0.015 0.000 1.152 149 A HN 0.402 nan 8.150 nan 0.000 0.547 153 N N 1.583 120.333 118.700 0.082 0.000 2.457 153 N HA 0.033 4.763 4.740 -0.017 0.000 0.180 153 N C -0.384 175.203 175.510 0.130 0.000 1.050 153 N CA 0.527 53.616 53.050 0.065 0.000 0.906 153 N CB 0.265 38.755 38.487 0.005 0.000 0.968 153 N HN 0.392 nan 8.380 nan 0.000 0.445 154 K N 0.855 121.298 120.400 0.072 0.000 2.182 154 K HA 0.233 4.542 4.320 -0.017 0.000 0.262 154 K C -0.521 175.949 176.600 -0.216 0.000 0.957 154 K CA -0.956 55.248 56.287 -0.138 0.000 0.842 154 K CB 2.115 34.507 32.500 -0.179 0.000 1.099 154 K HN -0.148 nan 8.250 nan 0.000 0.438 155 L N 3.434 124.372 121.223 -0.475 0.000 2.601 155 L HA -0.093 4.236 4.340 -0.017 0.000 0.277 155 L C -0.341 176.263 176.870 -0.444 0.000 1.219 155 L CA 1.078 55.438 54.840 -0.801 0.000 0.915 155 L CB 0.132 41.768 42.059 -0.704 0.000 1.160 155 L HN 0.467 nan 8.230 nan 0.000 0.494 156 Q N 4.237 123.768 119.800 -0.450 0.000 2.235 156 Q HA 0.407 4.736 4.340 -0.017 0.000 0.256 156 Q C -0.850 174.937 176.000 -0.356 0.000 0.951 156 Q CA -0.354 55.264 55.803 -0.307 0.000 0.890 156 Q CB 1.896 30.501 28.738 -0.222 0.000 1.279 156 Q HN 0.700 nan 8.270 nan 0.000 0.444 157 c N 1.950 120.268 118.600 -0.471 0.000 2.614 157 c HA 0.823 5.383 4.570 -0.017 0.000 0.320 157 c C -0.728 172.939 174.090 -0.704 0.000 1.200 157 c CA -0.557 55.423 56.329 -0.581 0.000 1.700 157 c CB 1.493 43.606 42.510 -0.661 0.000 2.275 157 c HN 0.779 nan 8.230 nan 0.000 0.492 158 L N 3.091 124.098 121.223 -0.361 0.000 2.545 158 L HA 0.498 4.828 4.340 -0.017 0.000 0.258 158 L C -1.312 175.571 176.870 0.023 0.000 0.942 158 L CA -0.082 54.675 54.840 -0.138 0.000 0.855 158 L CB 1.693 43.727 42.059 -0.041 0.000 1.374 158 L HN 0.769 nan 8.230 nan 0.000 0.411 159 N N 5.106 123.898 118.700 0.152 0.000 2.425 159 N HA 0.779 5.509 4.740 -0.017 0.000 0.268 159 N C -1.082 174.530 175.510 0.170 0.000 0.991 159 N CA -0.424 52.718 53.050 0.152 0.000 0.931 159 N CB 1.324 39.927 38.487 0.193 0.000 1.130 159 N HN 0.617 nan 8.380 nan 0.000 0.493 160 I N -1.151 119.444 120.570 0.041 0.000 2.686 160 I HA 0.717 4.876 4.170 -0.017 0.000 0.295 160 I C -2.858 173.165 176.117 -0.157 0.000 1.114 160 I CA -2.530 58.702 61.300 -0.114 0.000 1.038 160 I CB 2.973 40.893 38.000 -0.133 0.000 1.238 160 I HN 0.279 nan 8.210 nan 0.000 0.420 161 P HA 0.438 nan 4.420 nan 0.000 0.287 161 P C -0.589 176.631 177.300 -0.135 0.000 1.270 161 P CA -0.428 62.578 63.100 -0.158 0.000 0.844 161 P CB 1.979 33.596 31.700 -0.138 0.000 1.068 162 I N 2.402 122.917 120.570 -0.093 0.000 2.496 162 I HA 0.131 4.291 4.170 -0.017 0.000 0.285 162 I C 0.876 176.976 176.117 -0.029 0.000 1.080 162 I CA -0.350 60.916 61.300 -0.057 0.000 1.404 162 I CB 0.180 38.073 38.000 -0.179 0.000 1.403 162 I HN 0.112 nan 8.210 nan 0.000 0.539 163 L N 5.134 126.380 121.223 0.038 0.000 2.399 163 L HA 0.351 4.681 4.340 -0.017 0.000 0.265 163 L C 0.714 177.616 176.870 0.053 0.000 1.089 163 L CA -0.624 54.233 54.840 0.028 0.000 0.802 163 L CB 1.328 43.405 42.059 0.030 0.000 1.180 163 L HN 0.667 nan 8.230 nan 0.000 0.454 164 S N -0.405 115.317 115.700 0.037 0.000 2.593 164 S HA -0.000 4.460 4.470 -0.017 0.000 0.269 164 S C 0.793 175.458 174.600 0.108 0.000 1.334 164 S CA -0.342 57.897 58.200 0.065 0.000 1.015 164 S CB 0.548 63.773 63.200 0.042 0.000 0.912 164 S HN 0.586 nan 8.310 nan 0.000 0.541 165 Y N 2.304 122.623 120.300 0.032 0.000 2.207 165 Y HA -0.131 4.408 4.550 -0.017 0.000 0.287 165 Y C 2.710 178.632 175.900 0.038 0.000 1.156 165 Y CA 2.000 60.129 58.100 0.049 0.000 1.182 165 Y CB -0.974 37.511 38.460 0.043 0.000 0.979 165 Y HN 0.815 nan 8.280 nan 0.000 0.521 166 S N -0.114 115.546 115.700 -0.067 0.000 2.365 166 S HA -0.226 4.234 4.470 -0.017 0.000 0.225 166 S C 1.814 176.311 174.600 -0.172 0.000 1.039 166 S CA 1.953 60.062 58.200 -0.152 0.000 1.033 166 S CB -0.572 62.611 63.200 -0.028 0.000 0.887 166 S HN 0.643 nan 8.310 nan 0.000 0.447 167 D N 0.269 120.609 120.400 -0.100 0.000 2.144 167 D HA -0.077 4.553 4.640 -0.017 0.000 0.199 167 D C 2.153 178.374 176.300 -0.133 0.000 0.984 167 D CA 1.005 54.947 54.000 -0.097 0.000 0.834 167 D CB -0.757 40.010 40.800 -0.054 0.000 0.955 167 D HN 0.452 nan 8.370 nan 0.000 0.465 168 c N 1.151 119.680 118.600 -0.117 0.000 2.453 168 c HA -0.079 4.481 4.570 -0.017 0.000 0.277 168 c C 2.441 176.452 174.090 -0.133 0.000 1.262 168 c CA 0.762 57.044 56.329 -0.080 0.000 1.718 168 c CB -1.205 41.323 42.510 0.029 0.000 2.031 168 c HN 0.351 nan 8.230 nan 0.000 0.480 169 N N 0.448 118.962 118.700 -0.309 0.000 2.244 169 N HA -0.124 4.606 4.740 -0.017 0.000 0.183 169 N C 1.429 176.834 175.510 -0.176 0.000 1.016 169 N CA 1.346 54.228 53.050 -0.280 0.000 0.866 169 N CB -0.594 37.555 38.487 -0.563 0.000 0.980 169 N HN 0.683 nan 8.380 nan 0.000 0.430 170 N N -0.318 118.264 118.700 -0.196 0.000 2.223 170 N HA -0.060 4.670 4.740 -0.017 0.000 0.185 170 N C 1.514 176.904 175.510 -0.199 0.000 1.016 170 N CA 1.049 54.004 53.050 -0.159 0.000 0.863 170 N CB 0.059 38.462 38.487 -0.139 0.000 0.983 170 N HN 0.162 nan 8.380 nan 0.000 0.429 171 S N -0.342 115.181 115.700 -0.294 0.000 2.395 171 S HA -0.005 4.455 4.470 -0.017 0.000 0.225 171 S C -0.156 174.048 174.600 -0.661 0.000 1.027 171 S CA 0.832 58.706 58.200 -0.543 0.000 0.965 171 S CB 0.091 62.828 63.200 -0.771 0.000 0.812 171 S HN 0.313 nan 8.310 nan 0.000 0.482 172 Y N 0.830 121.083 120.300 -0.080 0.000 2.584 172 Y HA 0.411 4.950 4.550 -0.017 0.000 0.358 172 Y C -2.981 172.928 175.900 0.015 0.000 1.028 172 Y CA -3.589 54.501 58.100 -0.016 0.000 1.148 172 Y CB -0.298 38.245 38.460 0.138 0.000 1.126 172 Y HN 0.005 nan 8.280 nan 0.000 0.658 173 P HA 0.015 nan 4.420 nan 0.000 0.258 173 P C 1.049 178.402 177.300 0.088 0.000 1.172 173 P CA 1.761 64.889 63.100 0.048 0.000 0.762 173 P CB 0.451 32.159 31.700 0.013 0.000 0.764 174 G N 3.276 112.130 108.800 0.089 0.000 2.166 174 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.260 174 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.260 174 G C 0.662 175.637 174.900 0.126 0.000 0.986 174 G CA 0.463 45.624 45.100 0.101 0.000 0.683 174 G HN 0.509 nan 8.290 nan 0.000 0.527 175 M N -0.437 119.274 119.600 0.185 0.000 2.337 175 M HA 0.348 4.817 4.480 -0.017 0.000 0.256 175 M C 0.246 176.726 176.300 0.299 0.000 1.075 175 M CA 0.231 55.658 55.300 0.211 0.000 1.024 175 M CB 0.583 33.344 32.600 0.269 0.000 1.429 175 M HN 0.047 nan 8.290 nan 0.000 0.497 176 I N 2.032 122.785 120.570 0.305 0.000 2.304 176 I HA 0.200 4.360 4.170 -0.017 0.000 0.291 176 I C 0.861 177.164 176.117 0.311 0.000 1.018 176 I CA -0.043 61.462 61.300 0.342 0.000 1.260 176 I CB 0.490 38.699 38.000 0.348 0.000 1.390 176 I HN 0.166 nan 8.210 nan 0.000 0.475 177 T N 2.328 117.030 114.554 0.245 0.000 2.884 177 T HA 0.206 4.545 4.350 -0.017 0.000 0.277 177 T C 1.341 176.115 174.700 0.124 0.000 0.976 177 T CA -0.689 61.507 62.100 0.160 0.000 0.956 177 T CB 1.012 69.952 68.868 0.121 0.000 1.113 177 T HN 0.599 nan 8.240 nan 0.000 0.554 178 N N 0.411 119.136 118.700 0.042 0.000 2.443 178 N HA -0.072 4.658 4.740 -0.017 0.000 0.184 178 N C 1.440 176.955 175.510 0.009 0.000 1.037 178 N CA 1.089 54.129 53.050 -0.017 0.000 0.896 178 N CB -0.616 37.832 38.487 -0.064 0.000 0.959 178 N HN 0.755 nan 8.380 nan 0.000 0.442 179 A N -0.131 122.725 122.820 0.061 0.000 2.337 179 A HA 0.389 4.699 4.320 -0.017 0.000 0.227 179 A C 0.602 178.320 177.584 0.223 0.000 1.259 179 A CA -0.320 51.785 52.037 0.114 0.000 0.870 179 A CB -0.179 18.949 19.000 0.213 0.000 0.927 179 A HN 0.285 nan 8.150 nan 0.000 0.497 180 M N -0.565 119.164 119.600 0.215 0.000 2.572 180 M HA 0.694 5.164 4.480 -0.017 0.000 0.299 180 M C -0.999 175.475 176.300 0.289 0.000 1.205 180 M CA -0.800 54.624 55.300 0.207 0.000 0.876 180 M CB 2.488 35.212 32.600 0.206 0.000 1.728 180 M HN 0.351 nan 8.290 nan 0.000 0.458 181 F N -0.877 119.157 119.950 0.141 0.000 2.654 181 F HA 0.799 5.316 4.527 -0.018 0.000 0.308 181 F C -1.708 174.173 175.800 0.135 0.000 1.108 181 F CA -1.294 56.786 58.000 0.134 0.000 0.957 181 F CB 0.720 39.783 39.000 0.106 0.000 1.309 181 F HN 0.535 nan 8.300 nan 0.000 0.446 182 c N 2.449 121.247 118.600 0.330 0.000 2.365 182 c HA 0.992 5.552 4.570 -0.017 0.000 0.349 182 c C 0.174 174.468 174.090 0.339 0.000 1.191 182 c CA 0.127 56.580 56.329 0.206 0.000 2.114 182 c CB 0.567 43.149 42.510 0.120 0.000 2.367 182 c HN 1.135 nan 8.230 nan 0.000 0.530 183 A N 1.511 124.491 122.820 0.268 0.000 2.547 183 A HA 0.899 5.209 4.320 -0.017 0.000 0.297 183 A C 0.059 177.673 177.584 0.050 0.000 1.056 183 A CA 0.422 52.539 52.037 0.132 0.000 0.688 183 A CB 1.073 20.091 19.000 0.030 0.000 1.282 183 A HN 2.024 nan 8.150 nan 0.000 0.400 184 G N -0.517 108.177 108.800 -0.178 0.000 1.742 184 G HA2 0.005 3.955 3.960 -0.017 0.000 0.185 184 G HA3 0.005 3.955 3.960 -0.017 0.000 0.185 184 G C 0.260 174.796 174.900 -0.607 0.000 1.174 184 G CA 0.161 45.074 45.100 -0.312 0.000 1.276 184 G HN 1.159 nan 8.290 nan 0.000 0.424 185 L N 0.511 121.805 121.223 0.118 0.000 2.840 185 L HA 0.397 4.727 4.340 -0.017 0.000 0.249 185 L C 2.082 178.987 176.870 0.060 0.000 1.119 185 L CA 0.822 55.690 54.840 0.047 0.000 0.930 185 L CB 0.818 42.878 42.059 0.002 0.000 1.295 185 L HN 0.487 nan 8.230 nan 0.000 0.534 186 E N 1.000 121.260 120.200 0.101 0.000 2.274 186 E HA 0.110 4.450 4.350 -0.017 0.000 0.194 186 E C 0.983 177.618 176.600 0.057 0.000 0.996 186 E CA 0.857 57.294 56.400 0.062 0.000 0.840 186 E CB 0.182 29.910 29.700 0.047 0.000 0.772 186 E HN 0.327 nan 8.360 nan 0.000 0.491 187 G N -1.985 106.874 108.800 0.099 0.000 2.728 187 G HA2 0.125 4.075 3.960 -0.017 0.000 0.294 187 G HA3 0.125 4.075 3.960 -0.017 0.000 0.294 187 G C 0.636 175.576 174.900 0.067 0.000 1.342 187 G CA -0.268 44.885 45.100 0.087 0.000 0.866 187 G HN 1.054 nan 8.290 nan 0.000 0.534 188 G N -0.939 107.898 108.800 0.062 0.000 2.130 188 G HA2 0.436 4.386 3.960 -0.017 0.000 0.216 188 G HA3 0.436 4.386 3.960 -0.017 0.000 0.216 188 G C 0.256 175.188 174.900 0.053 0.000 0.999 188 G CA 1.520 46.642 45.100 0.038 0.000 0.686 188 G HN 2.978 nan 8.290 nan 0.000 0.515 189 D N -1.808 118.681 120.400 0.149 0.000 9.236 189 D HA 0.243 4.873 4.640 -0.017 0.000 0.323 189 D C 0.441 176.807 176.300 0.110 0.000 2.661 189 D CA 0.894 54.979 54.000 0.143 0.000 2.418 189 D CB -0.756 40.120 40.800 0.126 0.000 1.534 189 D HN 1.091 nan 8.370 nan 0.000 0.861 190 S N -0.367 115.407 115.700 0.122 0.000 2.686 190 S HA 0.832 5.292 4.470 -0.017 0.000 0.270 190 S C 0.220 174.858 174.600 0.063 0.000 1.194 190 S CA -0.144 58.114 58.200 0.096 0.000 0.990 190 S CB 1.772 65.058 63.200 0.144 0.000 1.029 190 S HN 1.016 nan 8.310 nan 0.000 0.560 191 c N 0.179 118.815 118.600 0.060 0.000 3.314 191 c HA 0.499 5.059 4.570 -0.017 0.000 0.344 191 c C -1.270 172.865 174.090 0.076 0.000 1.461 191 c CA -0.734 55.630 56.329 0.059 0.000 1.249 191 c CB 1.066 43.612 42.510 0.060 0.000 1.632 191 c HN 1.129 nan 8.230 nan 0.000 0.452 192 Q N 1.371 121.219 119.800 0.079 0.000 2.315 192 Q HA 0.415 4.745 4.340 -0.017 0.000 0.289 192 Q C 0.851 176.927 176.000 0.126 0.000 1.044 192 Q CA 0.876 56.740 55.803 0.102 0.000 0.920 192 Q CB 0.260 29.050 28.738 0.086 0.000 1.214 192 Q HN 1.901 nan 8.270 nan 0.000 0.392 193 G N 2.580 111.473 108.800 0.154 0.000 2.254 193 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.225 193 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.225 193 G C 0.381 175.447 174.900 0.278 0.000 1.003 193 G CA 0.201 45.434 45.100 0.222 0.000 0.622 193 G HN 0.683 nan 8.290 nan 0.000 0.507 194 D N 1.173 121.681 120.400 0.179 0.000 2.346 194 D HA 0.202 4.832 4.640 -0.017 0.000 0.206 194 D C 1.388 177.763 176.300 0.125 0.000 1.001 194 D CA 0.806 54.896 54.000 0.150 0.000 0.871 194 D CB 0.049 40.908 40.800 0.097 0.000 0.943 194 D HN 0.392 nan 8.370 nan 0.000 0.518 195 S N -0.179 115.591 115.700 0.116 0.000 2.599 195 S HA 0.228 4.688 4.470 -0.017 0.000 0.303 195 S C 1.615 176.224 174.600 0.015 0.000 1.267 195 S CA 0.864 59.124 58.200 0.101 0.000 1.055 195 S CB 0.648 63.958 63.200 0.183 0.000 0.790 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.035 110.845 108.800 0.016 0.000 2.225 196 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.254 196 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.254 196 G C 0.468 175.403 174.900 0.058 0.000 0.988 196 G CA 0.072 45.165 45.100 -0.011 0.000 0.625 196 G HN 1.183 nan 8.290 nan 0.000 0.527 197 G N 0.892 109.747 108.800 0.092 0.000 2.684 197 G HA2 0.553 4.502 3.960 -0.017 0.000 0.255 197 G HA3 0.553 4.502 3.960 -0.017 0.000 0.255 197 G C -1.750 173.234 174.900 0.141 0.000 1.219 197 G CA -0.060 45.109 45.100 0.114 0.000 0.901 197 G HN 0.407 nan 8.290 nan 0.000 0.548 198 P HA 0.368 nan 4.420 nan 0.000 0.284 198 P C -0.947 176.421 177.300 0.113 0.000 1.258 198 P CA -0.453 62.740 63.100 0.156 0.000 0.824 198 P CB 2.003 33.846 31.700 0.238 0.000 1.038 199 V N 3.095 123.059 119.914 0.083 0.000 2.419 199 V HA 0.188 4.298 4.120 -0.017 0.000 0.287 199 V C 0.051 176.158 176.094 0.021 0.000 1.017 199 V CA -0.619 61.685 62.300 0.007 0.000 0.844 199 V CB 1.851 33.629 31.823 -0.074 0.000 1.011 199 V HN 0.269 nan 8.190 nan 0.000 0.429 200 V N 4.068 123.987 119.914 0.008 0.000 2.398 200 V HA 0.551 4.661 4.120 -0.017 0.000 0.286 200 V C -0.193 175.887 176.094 -0.022 0.000 1.026 200 V CA -0.359 61.929 62.300 -0.021 0.000 0.868 200 V CB 1.642 33.439 31.823 -0.044 0.000 0.982 200 V HN 0.971 nan 8.190 nan 0.000 0.443 201 c N 3.041 121.620 118.600 -0.035 0.000 2.535 201 c HA 0.496 5.056 4.570 -0.017 0.000 0.319 201 c C 0.688 174.757 174.090 -0.036 0.000 1.171 201 c CA -1.246 55.060 56.329 -0.038 0.000 1.394 201 c CB 0.281 42.753 42.510 -0.064 0.000 1.990 201 c HN 1.045 nan 8.230 nan 0.000 0.466 202 N N 1.191 119.877 118.700 -0.024 0.000 2.725 202 N HA -0.157 4.573 4.740 -0.017 0.000 0.249 202 N C 1.003 176.500 175.510 -0.021 0.000 1.103 202 N CA 1.197 54.234 53.050 -0.021 0.000 0.707 202 N CB -0.898 37.572 38.487 -0.027 0.000 1.043 202 N HN 1.696 nan 8.380 nan 0.000 0.553 203 G N -1.275 107.511 108.800 -0.023 0.000 2.148 203 G HA2 -0.327 3.623 3.960 -0.017 0.000 0.254 203 G HA3 -0.327 3.623 3.960 -0.017 0.000 0.254 203 G C -0.085 174.784 174.900 -0.051 0.000 0.981 203 G CA 1.009 46.090 45.100 -0.031 0.000 0.670 203 G HN 0.601 nan 8.290 nan 0.000 0.528 210 Q N 2.267 122.104 119.800 0.062 0.000 2.391 210 Q HA 0.495 4.825 4.340 -0.017 0.000 0.211 210 Q C 0.596 176.765 176.000 0.281 0.000 0.908 210 Q CA 0.847 56.701 55.803 0.086 0.000 0.920 210 Q CB 1.701 30.413 28.738 -0.043 0.000 1.056 210 Q HN 0.774 nan 8.270 nan 0.000 0.523 211 G N -0.416 108.562 108.800 0.296 0.000 2.695 211 G HA2 0.537 4.487 3.960 -0.017 0.000 0.290 211 G HA3 0.537 4.487 3.960 -0.017 0.000 0.290 211 G C -1.569 173.480 174.900 0.248 0.000 1.410 211 G CA -0.357 44.971 45.100 0.379 0.000 0.844 211 G HN -0.081 nan 8.290 nan 0.000 0.478 212 V N 0.578 120.644 119.914 0.254 0.000 2.531 212 V HA 0.341 4.451 4.120 -0.017 0.000 0.301 212 V C 0.224 176.465 176.094 0.246 0.000 1.034 212 V CA -0.745 61.684 62.300 0.215 0.000 0.865 212 V CB 1.682 33.598 31.823 0.155 0.000 0.995 212 V HN 0.658 nan 8.190 nan 0.000 0.424 213 V N 3.962 124.028 119.914 0.253 0.000 2.509 213 V HA 0.076 4.186 4.120 -0.017 0.000 0.297 213 V C 1.097 177.202 176.094 0.018 0.000 1.014 213 V CA 1.320 63.683 62.300 0.104 0.000 1.127 213 V CB 0.670 32.572 31.823 0.131 0.000 0.925 213 V HN 1.080 nan 8.190 nan 0.000 0.480 214 S N 4.977 120.581 115.700 -0.159 0.000 3.142 214 S HA 0.365 4.825 4.470 -0.017 0.000 0.223 214 S C 0.027 174.700 174.600 0.123 0.000 0.939 214 S CA 0.060 58.311 58.200 0.086 0.000 0.826 214 S CB 0.526 63.796 63.200 0.117 0.000 0.823 214 S HN 0.884 nan 8.310 nan 0.000 0.612 215 W N -0.039 121.105 121.300 -0.260 0.000 2.940 215 W HA 0.646 5.296 4.660 -0.018 0.000 0.394 215 W C -0.462 175.907 176.519 -0.250 0.000 1.155 215 W CA -0.457 56.741 57.345 -0.246 0.000 1.165 215 W CB 0.334 29.643 29.460 -0.252 0.000 1.492 215 W HN 0.672 nan 8.180 nan 0.000 0.593 216 G N -0.480 108.418 108.800 0.163 0.000 2.340 216 G HA2 0.404 4.354 3.960 -0.017 0.000 0.298 216 G HA3 0.404 4.354 3.960 -0.017 0.000 0.298 216 G C -2.585 172.496 174.900 0.302 0.000 1.498 216 G CA -1.112 44.021 45.100 0.056 0.000 0.847 216 G HN 0.598 nan 8.290 nan 0.000 0.594 220 c N 0.092 118.750 118.600 0.097 0.000 2.551 220 c HA 0.838 5.398 4.570 -0.017 0.000 0.332 220 c C 0.505 174.646 174.090 0.086 0.000 1.139 220 c CA 0.446 56.827 56.329 0.086 0.000 1.328 220 c CB 0.192 42.743 42.510 0.068 0.000 1.903 220 c HN 2.537 nan 8.230 nan 0.000 0.459 221 A N 4.116 126.993 122.820 0.094 0.000 1.641 221 A HA -0.028 4.282 4.320 -0.017 0.000 0.211 221 A C -3.198 174.437 177.584 0.084 0.000 1.300 221 A CA -0.176 51.917 52.037 0.093 0.000 0.653 221 A CB -1.168 17.879 19.000 0.079 0.000 1.164 221 A HN 0.505 nan 8.150 nan 0.000 0.206 222 P HA 0.636 nan 4.420 nan 0.000 0.304 222 P C 1.030 178.327 177.300 -0.005 0.000 1.365 222 P CA 1.087 64.201 63.100 0.024 0.000 0.935 222 P CB 1.773 33.483 31.700 0.017 0.000 1.091 223 G N 2.714 111.495 108.800 -0.030 0.000 2.212 223 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.266 223 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.266 223 G C 0.011 174.802 174.900 -0.182 0.000 0.978 223 G CA -0.103 44.937 45.100 -0.100 0.000 0.632 223 G HN 0.620 nan 8.290 nan 0.000 0.537 224 N N 2.025 120.675 118.700 -0.084 0.000 2.898 224 N HA 0.389 5.119 4.740 -0.017 0.000 0.245 224 N C -2.630 172.932 175.510 0.088 0.000 1.185 224 N CA -1.309 51.722 53.050 -0.031 0.000 0.879 224 N CB 2.014 40.596 38.487 0.158 0.000 1.157 224 N HN 0.274 nan 8.380 nan 0.000 0.503 225 P HA 0.118 nan 4.420 nan 0.000 0.274 225 P C 0.344 177.707 177.300 0.105 0.000 1.256 225 P CA -0.120 63.025 63.100 0.075 0.000 0.795 225 P CB 0.873 32.587 31.700 0.022 0.000 1.038 226 G N -0.274 108.555 108.800 0.047 0.000 2.467 226 G HA2 0.434 4.384 3.960 -0.017 0.000 0.257 226 G HA3 0.434 4.384 3.960 -0.017 0.000 0.257 226 G C -0.669 173.996 174.900 -0.391 0.000 1.227 226 G CA -0.384 44.609 45.100 -0.178 0.000 0.835 226 G HN 0.344 nan 8.290 nan 0.000 0.556 227 V N 1.808 121.177 119.914 -0.907 0.000 2.495 227 V HA 0.488 4.598 4.120 -0.017 0.000 0.298 227 V C -1.016 174.407 176.094 -1.118 0.000 1.031 227 V CA -0.637 61.066 62.300 -0.994 0.000 0.871 227 V CB 1.027 31.799 31.823 -1.752 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.432 228 Y N 1.549 121.429 120.300 -0.699 0.000 2.536 228 Y HA 0.740 5.279 4.550 -0.018 0.000 0.347 228 Y C 0.477 176.100 175.900 -0.461 0.000 1.000 228 Y CA -0.958 56.760 58.100 -0.637 0.000 1.051 228 Y CB 1.782 39.669 38.460 -0.955 0.000 1.259 228 Y HN 0.716 nan 8.280 nan 0.000 0.468 229 A N 2.268 125.097 122.820 0.015 0.000 2.450 229 A HA 0.227 4.537 4.320 -0.017 0.000 0.255 229 A C 0.135 177.916 177.584 0.328 0.000 1.096 229 A CA -0.597 51.553 52.037 0.187 0.000 0.778 229 A CB 0.035 19.152 19.000 0.195 0.000 1.031 229 A HN 0.725 nan 8.150 nan 0.000 0.494 230 K N 3.699 124.365 120.400 0.444 0.000 2.127 230 K HA 0.271 4.580 4.320 -0.017 0.000 0.261 230 K C 0.688 177.535 176.600 0.412 0.000 1.129 230 K CA -0.322 56.269 56.287 0.505 0.000 0.993 230 K CB -0.029 32.680 32.500 0.347 0.000 1.410 230 K HN 0.520 nan 8.250 nan 0.000 0.380 231 V N 3.054 123.228 119.914 0.433 0.000 2.380 231 V HA -0.375 3.735 4.120 -0.017 0.000 0.251 231 V C 2.385 178.643 176.094 0.273 0.000 1.063 231 V CA 2.018 64.566 62.300 0.415 0.000 1.055 231 V CB -1.039 30.956 31.823 0.288 0.000 0.657 231 V HN 1.001 nan 8.190 nan 0.000 0.455 232 c N 0.809 119.491 118.600 0.136 0.000 2.409 232 c HA -0.071 4.489 4.570 -0.017 0.000 0.288 232 c C 2.230 176.311 174.090 -0.016 0.000 1.395 232 c CA 0.709 57.066 56.329 0.047 0.000 1.792 232 c CB -1.833 40.673 42.510 -0.007 0.000 1.847 232 c HN 0.733 nan 8.230 nan 0.000 0.534 233 I N -4.453 116.037 120.570 -0.133 0.000 3.875 233 I HA 0.413 4.572 4.170 -0.017 0.000 0.329 233 I C 0.897 176.793 176.117 -0.368 0.000 1.295 233 I CA 0.102 61.227 61.300 -0.290 0.000 1.129 233 I CB -0.460 37.276 38.000 -0.440 0.000 1.008 233 I HN 0.065 nan 8.210 nan 0.000 0.413 234 F N 0.933 120.962 119.950 0.131 0.000 2.661 234 F HA 0.331 4.848 4.527 -0.016 0.000 0.306 234 F C 1.796 177.731 175.800 0.225 0.000 1.094 234 F CA -0.448 57.683 58.000 0.219 0.000 1.254 234 F CB -0.577 38.584 39.000 0.268 0.000 1.040 234 F HN 0.029 nan 8.300 nan 0.000 0.562 235 N N 0.999 119.851 118.700 0.253 0.000 2.091 235 N HA -0.208 4.522 4.740 -0.017 0.000 0.193 235 N C 1.282 176.875 175.510 0.138 0.000 1.021 235 N CA 1.950 55.096 53.050 0.161 0.000 0.862 235 N CB -0.168 38.371 38.487 0.086 0.000 1.018 235 N HN 0.310 nan 8.380 nan 0.000 0.429 236 D N -0.234 120.260 120.400 0.156 0.000 2.117 236 D HA -0.152 4.477 4.640 -0.017 0.000 0.197 236 D C 1.761 178.155 176.300 0.157 0.000 0.987 236 D CA 0.609 54.685 54.000 0.126 0.000 0.829 236 D CB -0.439 40.436 40.800 0.125 0.000 0.961 236 D HN 0.383 nan 8.370 nan 0.000 0.460 237 W N 1.864 123.225 121.300 0.102 0.000 2.381 237 W HA -0.082 4.569 4.660 -0.016 0.000 0.301 237 W C 2.099 178.615 176.519 -0.006 0.000 1.205 237 W CA 0.967 58.354 57.345 0.070 0.000 1.285 237 W CB -0.486 29.083 29.460 0.181 0.000 1.133 237 W HN -0.118 nan 8.180 nan 0.000 0.521 238 L N 0.200 121.423 121.223 0.000 0.000 1.994 238 L HA -0.253 4.077 4.340 -0.017 0.000 0.208 238 L C 2.831 179.467 176.870 -0.390 0.000 1.071 238 L CA 2.257 56.924 54.840 -0.288 0.000 0.745 238 L CB -1.642 40.411 42.059 -0.009 0.000 0.892 238 L HN 0.132 nan 8.230 nan 0.000 0.431 239 T N -4.296 110.133 114.554 -0.208 0.000 2.821 239 T HA -0.121 4.219 4.350 -0.017 0.000 0.267 239 T C 2.001 176.550 174.700 -0.251 0.000 1.046 239 T CA 1.437 63.413 62.100 -0.207 0.000 1.139 239 T CB -0.336 68.474 68.868 -0.097 0.000 0.871 239 T HN 0.170 nan 8.240 nan 0.000 0.454 240 S N 1.286 116.844 115.700 -0.236 0.000 2.368 240 S HA -0.064 4.396 4.470 -0.017 0.000 0.224 240 S C 2.341 176.740 174.600 -0.335 0.000 1.029 240 S CA 1.569 59.638 58.200 -0.218 0.000 0.988 240 S CB -0.828 62.289 63.200 -0.137 0.000 0.838 240 S HN 0.674 nan 8.310 nan 0.000 0.462 241 T N 2.346 116.556 114.554 -0.573 0.000 2.821 241 T HA 0.073 4.413 4.350 -0.017 0.000 0.267 241 T C 1.578 175.820 174.700 -0.763 0.000 1.046 241 T CA 0.971 62.656 62.100 -0.692 0.000 1.139 241 T CB -0.261 67.928 68.868 -1.132 0.000 0.871 241 T HN 0.339 nan 8.240 nan 0.000 0.454 242 M N 0.844 119.895 119.600 -0.914 0.000 2.659 242 M HA 0.220 4.690 4.480 -0.017 0.000 0.243 242 M C 1.273 177.358 176.300 -0.357 0.000 1.111 242 M CA -0.204 54.418 55.300 -1.130 0.000 1.070 242 M CB -0.370 31.549 32.600 -1.136 0.000 1.525 242 M HN 0.168 nan 8.290 nan 0.000 0.517 1221 E N 0.000 120.255 120.200 0.091 0.000 2.725 1221 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 1221 E CA 0.000 56.447 56.400 0.078 0.000 0.976 1221 E CB 0.000 29.759 29.700 0.098 0.000 0.812 1221 E HN 0.000 nan 8.360 nan 0.000 0.440