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 1nws_1_A DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.894 175.900 -0.011 0.000 1.272 22 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 22 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 23 K N 2.867 123.341 120.400 0.125 0.000 2.326 23 K HA 0.506 4.827 4.320 0.002 0.000 0.275 23 K C -0.719 175.868 176.600 -0.022 0.000 1.018 23 K CA -0.621 55.660 56.287 -0.011 0.000 0.962 23 K CB 0.988 33.309 32.500 -0.298 0.000 0.953 23 K HN 0.377 nan 8.250 nan 0.000 0.475 24 L N 4.009 125.239 121.223 0.011 0.000 2.457 24 L HA 0.213 4.554 4.340 0.002 0.000 0.252 24 L C -1.289 175.582 176.870 0.002 0.000 1.132 24 L CA -0.578 54.268 54.840 0.011 0.000 0.938 24 L CB 1.179 43.264 42.059 0.044 0.000 1.246 24 L HN 0.286 nan 8.230 nan 0.000 0.476 25 V N 3.127 122.992 119.914 -0.082 0.000 2.439 25 V HA 0.206 4.327 4.120 0.002 0.000 0.271 25 V C 0.227 176.342 176.094 0.034 0.000 1.040 25 V CA -0.104 62.155 62.300 -0.069 0.000 1.002 25 V CB 0.367 32.086 31.823 -0.173 0.000 1.000 25 V HN 0.776 nan 8.190 nan 0.000 0.477 26 c N 5.470 124.072 118.600 0.002 0.000 2.417 26 c HA 0.601 5.172 4.570 0.002 0.000 0.324 26 c C -0.197 173.848 174.090 -0.075 0.000 1.240 26 c CA -1.181 55.160 56.329 0.020 0.000 1.632 26 c CB 0.526 43.030 42.510 -0.010 0.000 2.241 26 c HN 0.747 nan 8.230 nan 0.000 0.499 27 Y N 1.162 121.424 120.300 -0.065 0.000 2.334 27 Y HA 0.474 5.025 4.550 0.002 0.000 0.328 27 Y C -0.096 175.563 175.900 -0.402 0.000 1.130 27 Y CA 0.024 57.968 58.100 -0.260 0.000 1.163 27 Y CB 0.806 38.955 38.460 -0.519 0.000 1.207 27 Y HN 0.710 nan 8.280 nan 0.000 0.471 28 Y N 2.607 122.680 120.300 -0.379 0.000 2.376 28 Y HA 0.469 5.020 4.550 0.002 0.000 0.340 28 Y C -0.566 174.860 175.900 -0.790 0.000 0.965 28 Y CA -1.218 56.575 58.100 -0.512 0.000 1.078 28 Y CB 1.367 39.616 38.460 -0.352 0.000 1.193 28 Y HN 0.618 nan 8.280 nan 0.000 0.452 29 T N 1.512 114.926 114.554 -1.900 0.000 2.758 29 T HA 0.261 4.612 4.350 0.002 0.000 0.285 29 T C 0.962 174.404 174.700 -2.097 0.000 0.981 29 T CA -0.094 60.760 62.100 -2.078 0.000 0.965 29 T CB 1.209 68.457 68.868 -2.701 0.000 0.927 29 T HN 0.756 nan 8.240 nan 0.000 0.448 30 S N 2.348 117.219 115.700 -1.382 0.000 2.419 30 S HA -0.154 4.317 4.470 0.002 0.000 0.235 30 S C 1.586 175.839 174.600 -0.579 0.000 1.019 30 S CA 0.838 58.574 58.200 -0.774 0.000 0.982 30 S CB -1.021 61.992 63.200 -0.311 0.000 0.789 30 S HN 1.017 nan 8.310 nan 0.000 0.490 31 W N 2.805 123.825 121.300 -0.466 0.000 2.825 31 W HA 0.267 4.928 4.660 0.002 0.000 0.243 31 W C 1.804 178.094 176.519 -0.380 0.000 1.293 31 W CA 0.289 57.437 57.345 -0.328 0.000 1.403 31 W CB -0.888 28.537 29.460 -0.059 0.000 1.134 31 W HN 0.343 nan 8.180 nan 0.000 0.666 32 S N 0.976 116.196 115.700 -0.801 0.000 2.555 32 S HA -0.244 4.227 4.470 0.002 0.000 0.230 32 S C 1.774 176.130 174.600 -0.407 0.000 0.978 32 S CA 0.974 58.845 58.200 -0.548 0.000 0.934 32 S CB -0.781 61.996 63.200 -0.706 0.000 0.766 32 S HN 0.724 nan 8.310 nan 0.000 0.533 33 Q N -0.016 119.394 119.800 -0.650 0.000 2.167 33 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 33 Q C 1.104 176.948 176.000 -0.260 0.000 0.970 33 Q CA 1.215 56.552 55.803 -0.777 0.000 0.855 33 Q CB -0.776 27.169 28.738 -1.322 0.000 0.911 33 Q HN 0.654 nan 8.270 nan 0.000 0.438 34 Y N 1.297 121.638 120.300 0.068 0.000 2.546 34 Y HA 0.188 4.739 4.550 0.002 0.000 0.287 34 Y C 0.594 176.604 175.900 0.184 0.000 1.158 34 Y CA -0.351 57.851 58.100 0.170 0.000 1.307 34 Y CB -0.117 38.460 38.460 0.195 0.000 1.036 34 Y HN -0.015 nan 8.280 nan 0.000 0.532 35 R N 2.131 122.798 120.500 0.277 0.000 2.585 35 R HA -0.029 4.312 4.340 0.002 0.000 0.275 35 R C 0.351 176.851 176.300 0.333 0.000 1.018 35 R CA -0.002 56.280 56.100 0.303 0.000 1.072 35 R CB 0.331 30.813 30.300 0.304 0.000 0.953 35 R HN 0.395 nan 8.270 nan 0.000 0.419 36 E N 0.592 120.981 120.200 0.315 0.000 2.458 36 E HA -0.014 4.337 4.350 0.002 0.000 0.264 36 E C 1.117 177.954 176.600 0.395 0.000 1.097 36 E CA 0.801 57.367 56.400 0.277 0.000 0.973 36 E CB 0.428 30.212 29.700 0.139 0.000 0.963 36 E HN 0.716 nan 8.360 nan 0.000 0.451 37 G N 3.042 112.027 108.800 0.307 0.000 2.660 37 G HA2 -0.411 3.550 3.960 0.002 0.000 0.338 37 G HA3 -0.411 3.550 3.960 0.002 0.000 0.338 37 G C 0.547 175.650 174.900 0.337 0.000 1.336 37 G CA 0.654 45.951 45.100 0.329 0.000 0.990 37 G HN 0.758 nan 8.290 nan 0.000 0.537 38 D N 1.258 121.848 120.400 0.317 0.000 2.354 38 D HA -0.029 4.612 4.640 0.002 0.000 0.216 38 D C 2.379 178.678 176.300 -0.002 0.000 0.970 38 D CA 1.554 55.612 54.000 0.097 0.000 0.905 38 D CB -0.896 39.888 40.800 -0.026 0.000 0.903 38 D HN 0.601 nan 8.370 nan 0.000 0.508 39 G N 0.537 109.429 108.800 0.152 0.000 2.422 39 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 39 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 39 G C 0.874 175.985 174.900 0.352 0.000 1.146 39 G CA 0.381 45.595 45.100 0.190 0.000 0.769 39 G HN 0.320 nan 8.290 nan 0.000 0.547 40 S N -0.622 115.284 115.700 0.343 0.000 2.626 40 S HA 0.145 4.616 4.470 0.002 0.000 0.303 40 S C -0.137 174.630 174.600 0.278 0.000 1.256 40 S CA -0.190 58.184 58.200 0.289 0.000 1.069 40 S CB -0.218 63.197 63.200 0.357 0.000 0.807 40 S HN 0.432 nan 8.310 nan 0.000 0.500 41 C N 7.137 126.428 119.300 -0.014 0.000 2.431 41 C HA 0.794 5.255 4.460 0.002 0.000 0.321 41 C C -1.175 173.709 174.990 -0.177 0.000 1.202 41 C CA -0.834 58.036 59.018 -0.246 0.000 1.398 41 C CB -0.382 26.909 27.740 -0.748 0.000 2.047 41 C HN 0.852 nan 8.230 nan 0.000 0.465 42 F N 5.285 125.173 119.950 -0.104 0.000 2.561 42 F HA 0.488 5.016 4.527 0.002 0.000 0.321 42 F C -1.487 174.128 175.800 -0.309 0.000 1.065 42 F CA -1.912 56.022 58.000 -0.110 0.000 0.934 42 F CB 1.591 40.559 39.000 -0.054 0.000 1.215 42 F HN 0.362 nan 8.300 nan 0.000 0.471 43 P HA -0.226 nan 4.420 nan 0.000 0.217 43 P C 1.043 178.229 177.300 -0.190 0.000 1.151 43 P CA 1.814 64.628 63.100 -0.477 0.000 0.849 43 P CB 0.049 31.534 31.700 -0.359 0.000 0.787 44 D N -0.796 119.568 120.400 -0.061 0.000 2.350 44 D HA -0.072 4.569 4.640 0.002 0.000 0.216 44 D C 1.299 177.607 176.300 0.012 0.000 0.968 44 D CA 0.871 54.852 54.000 -0.031 0.000 0.894 44 D CB -0.573 40.215 40.800 -0.021 0.000 0.909 44 D HN 0.146 nan 8.370 nan 0.000 0.520 45 A N 0.264 123.108 122.820 0.039 0.000 2.275 45 A HA 0.287 4.608 4.320 0.002 0.000 0.212 45 A C 1.025 178.735 177.584 0.210 0.000 1.201 45 A CA -0.374 51.741 52.037 0.129 0.000 0.843 45 A CB -0.172 18.924 19.000 0.160 0.000 0.873 45 A HN 0.193 nan 8.150 nan 0.000 0.492 46 L N 0.427 121.698 121.223 0.081 0.000 2.334 46 L HA 0.270 4.611 4.340 0.002 0.000 0.277 46 L C -0.239 176.600 176.870 -0.051 0.000 1.075 46 L CA -0.861 53.999 54.840 0.034 0.000 0.804 46 L CB 0.993 42.972 42.059 -0.133 0.000 1.174 46 L HN 0.132 nan 8.230 nan 0.000 0.438 47 D N 2.165 122.449 120.400 -0.192 0.000 2.338 47 D HA 0.031 4.672 4.640 0.002 0.000 0.255 47 D C 1.277 177.460 176.300 -0.195 0.000 1.237 47 D CA -0.311 53.611 54.000 -0.131 0.000 0.883 47 D CB 0.934 41.643 40.800 -0.151 0.000 1.087 47 D HN 0.503 nan 8.370 nan 0.000 0.485 48 R N 2.749 123.116 120.500 -0.222 0.000 2.193 48 R HA -0.116 4.225 4.340 0.002 0.000 0.229 48 R C 0.933 176.924 176.300 -0.515 0.000 1.110 48 R CA 1.204 57.057 56.100 -0.411 0.000 0.988 48 R CB -0.376 29.582 30.300 -0.571 0.000 0.871 48 R HN 0.301 nan 8.270 nan 0.000 0.458 49 F N -0.036 119.871 119.950 -0.072 0.000 2.749 49 F HA 0.201 4.729 4.527 0.002 0.000 0.300 49 F C 1.642 177.403 175.800 -0.066 0.000 1.103 49 F CA -0.535 57.431 58.000 -0.057 0.000 1.342 49 F CB 0.060 39.040 39.000 -0.033 0.000 1.098 49 F HN -0.049 nan 8.300 nan 0.000 0.586 50 L N -0.265 120.964 121.223 0.010 0.000 1.994 50 L HA -0.087 4.254 4.340 0.002 0.000 0.208 50 L C 0.838 177.684 176.870 -0.039 0.000 1.071 50 L CA 1.397 56.205 54.840 -0.053 0.000 0.745 50 L CB -0.321 41.590 42.059 -0.246 0.000 0.892 50 L HN 0.084 nan 8.230 nan 0.000 0.431 51 c N -1.955 116.604 118.600 -0.069 0.000 2.505 51 c HA 0.506 5.077 4.570 0.002 0.000 0.358 51 c C 1.921 176.006 174.090 -0.008 0.000 1.226 51 c CA -0.006 56.307 56.329 -0.026 0.000 1.900 51 c CB 1.291 43.776 42.510 -0.041 0.000 2.306 51 c HN 0.585 nan 8.230 nan 0.000 0.512 52 T N -2.252 112.334 114.554 0.053 0.000 3.044 52 T HA 0.113 4.464 4.350 0.002 0.000 0.255 52 T C 0.129 174.778 174.700 -0.086 0.000 1.073 52 T CA 0.953 63.076 62.100 0.039 0.000 1.125 52 T CB -0.209 68.760 68.868 0.169 0.000 0.908 52 T HN 0.787 nan 8.240 nan 0.000 0.480 53 H N -0.391 118.645 119.070 -0.057 0.000 2.771 53 H HA 0.692 5.249 4.556 0.002 0.000 0.361 53 H C -1.144 174.150 175.328 -0.056 0.000 1.108 53 H CA -1.013 55.012 56.048 -0.038 0.000 1.201 53 H CB 1.586 31.326 29.762 -0.036 0.000 1.681 53 H HN 0.182 nan 8.280 nan 0.000 0.534 54 I N 3.896 124.501 120.570 0.059 0.000 2.466 54 I HA 0.339 4.510 4.170 0.002 0.000 0.289 54 I C -0.574 175.556 176.117 0.022 0.000 1.026 54 I CA -0.491 60.810 61.300 0.001 0.000 1.078 54 I CB 1.641 39.627 38.000 -0.024 0.000 1.249 54 I HN 0.383 nan 8.210 nan 0.000 0.429 55 I N 5.997 126.502 120.570 -0.108 0.000 2.354 55 I HA 0.250 4.421 4.170 0.002 0.000 0.292 55 I C -0.816 175.295 176.117 -0.009 0.000 0.989 55 I CA -0.801 60.421 61.300 -0.130 0.000 1.188 55 I CB 1.469 39.146 38.000 -0.537 0.000 1.342 55 I HN 0.466 nan 8.210 nan 0.000 0.457 56 Y N 5.418 125.720 120.300 0.004 0.000 2.336 56 Y HA 0.322 4.873 4.550 0.002 0.000 0.335 56 Y C -0.058 175.823 175.900 -0.031 0.000 1.046 56 Y CA 0.216 58.360 58.100 0.075 0.000 1.198 56 Y CB 1.058 39.637 38.460 0.199 0.000 1.182 56 Y HN 0.498 nan 8.280 nan 0.000 0.502 57 S N 6.323 121.723 115.700 -0.501 0.000 2.532 57 S HA 0.635 5.106 4.470 0.002 0.000 0.299 57 S C -1.466 172.784 174.600 -0.583 0.000 1.105 57 S CA -0.508 57.263 58.200 -0.716 0.000 1.018 57 S CB 0.673 63.026 63.200 -1.412 0.000 1.021 57 S HN 0.520 nan 8.310 nan 0.000 0.483 58 F N 1.000 120.976 119.950 0.044 0.000 2.620 58 F HA 0.774 5.303 4.527 0.002 0.000 0.320 58 F C 0.306 176.255 175.800 0.248 0.000 1.069 58 F CA -0.973 57.100 58.000 0.120 0.000 0.953 58 F CB 1.374 40.365 39.000 -0.014 0.000 1.322 58 F HN 0.607 nan 8.300 nan 0.000 0.479 59 A N 1.568 124.692 122.820 0.508 0.000 2.303 59 A HA 0.613 4.934 4.320 0.002 0.000 0.317 59 A C -0.557 177.319 177.584 0.488 0.000 1.149 59 A CA -0.464 51.854 52.037 0.469 0.000 0.822 59 A CB 0.845 20.017 19.000 0.286 0.000 1.131 59 A HN 0.737 nan 8.150 nan 0.000 0.493 60 N N 0.060 119.080 118.700 0.533 0.000 2.538 60 N HA 0.625 5.366 4.740 0.002 0.000 0.292 60 N C -0.992 174.667 175.510 0.248 0.000 1.262 60 N CA -0.490 52.879 53.050 0.531 0.000 0.976 60 N CB 0.638 39.381 38.487 0.427 0.000 1.161 60 N HN 0.496 nan 8.380 nan 0.000 0.598 61 I N 0.528 121.193 120.570 0.159 0.000 2.497 61 I HA 0.233 4.404 4.170 0.002 0.000 0.284 61 I C -0.931 175.145 176.117 -0.068 0.000 1.060 61 I CA -0.461 60.838 61.300 -0.003 0.000 1.071 61 I CB 1.696 39.587 38.000 -0.182 0.000 1.216 61 I HN 0.262 nan 8.210 nan 0.000 0.442 62 S N 4.970 120.663 115.700 -0.012 0.000 2.532 62 S HA 0.400 4.871 4.470 0.002 0.000 0.299 62 S C 0.236 174.863 174.600 0.046 0.000 1.105 62 S CA -0.539 57.644 58.200 -0.028 0.000 1.018 62 S CB 1.306 64.486 63.200 -0.035 0.000 1.021 62 S HN 0.735 nan 8.310 nan 0.000 0.483 63 N N 2.683 121.397 118.700 0.023 0.000 2.735 63 N HA -0.152 4.589 4.740 0.002 0.000 0.248 63 N C -0.934 174.704 175.510 0.213 0.000 1.083 63 N CA 1.099 54.202 53.050 0.087 0.000 0.703 63 N CB -1.066 37.460 38.487 0.065 0.000 1.005 63 N HN 0.830 nan 8.380 nan 0.000 0.550 64 D N -1.824 118.631 120.400 0.092 0.000 2.772 64 D HA -0.208 4.433 4.640 0.002 0.000 0.233 64 D C -0.289 176.060 176.300 0.082 0.000 1.143 64 D CA 1.308 55.340 54.000 0.053 0.000 0.700 64 D CB -1.549 39.272 40.800 0.034 0.000 1.076 64 D HN 0.666 nan 8.370 nan 0.000 0.430 65 H N -0.845 118.275 119.070 0.085 0.000 2.600 65 H HA 0.534 5.091 4.556 0.002 0.000 0.357 65 H C 0.038 175.424 175.328 0.097 0.000 1.106 65 H CA -0.962 55.160 56.048 0.123 0.000 1.193 65 H CB 1.318 31.128 29.762 0.079 0.000 1.594 65 H HN 0.031 nan 8.280 nan 0.000 0.526 66 I N 2.283 122.963 120.570 0.183 0.000 2.683 66 I HA 0.117 4.288 4.170 0.002 0.000 0.286 66 I C -0.268 175.636 176.117 -0.354 0.000 1.175 66 I CA 0.809 62.079 61.300 -0.050 0.000 1.429 66 I CB -0.156 37.714 38.000 -0.218 0.000 1.371 66 I HN 0.691 nan 8.210 nan 0.000 0.569 67 D N 3.901 124.150 120.400 -0.251 0.000 2.583 67 D HA 0.418 5.059 4.640 0.002 0.000 0.248 67 D C -0.841 175.546 176.300 0.145 0.000 1.209 67 D CA -0.123 53.831 54.000 -0.077 0.000 0.848 67 D CB 1.589 42.433 40.800 0.074 0.000 1.431 67 D HN 0.668 nan 8.370 nan 0.000 0.436 68 T N -1.200 113.558 114.554 0.341 0.000 2.748 68 T HA 0.057 4.409 4.350 0.002 0.000 0.304 68 T C 0.378 175.300 174.700 0.370 0.000 1.041 68 T CA -0.275 62.059 62.100 0.391 0.000 1.033 68 T CB 0.877 69.892 68.868 0.245 0.000 0.995 68 T HN 0.561 nan 8.240 nan 0.000 0.536 69 W N 0.345 121.784 121.300 0.232 0.000 3.412 69 W HA 0.347 5.008 4.660 0.002 0.000 0.236 69 W C 0.234 176.886 176.519 0.223 0.000 1.030 69 W CA 0.046 57.527 57.345 0.226 0.000 1.850 69 W CB -0.016 29.622 29.460 0.296 0.000 0.979 69 W HN 0.680 nan 8.180 nan 0.000 0.716 70 E N 2.012 122.576 120.200 0.607 0.000 2.283 70 E HA 0.043 4.394 4.350 0.002 0.000 0.278 70 E C 1.429 178.149 176.600 0.200 0.000 1.027 70 E CA -0.255 56.418 56.400 0.456 0.000 0.843 70 E CB 0.190 30.116 29.700 0.376 0.000 1.062 70 E HN 0.208 nan 8.360 nan 0.000 0.401 71 W N 5.114 126.544 121.300 0.215 0.000 2.313 71 W HA -0.235 4.425 4.660 0.002 0.000 0.293 71 W C 0.382 176.974 176.519 0.121 0.000 1.216 71 W CA 1.491 58.920 57.345 0.140 0.000 1.223 71 W CB -0.655 28.882 29.460 0.128 0.000 1.138 71 W HN 0.536 nan 8.180 nan 0.000 0.535 72 N N 0.550 118.645 118.700 -1.008 0.000 2.275 72 N HA -0.040 4.701 4.740 0.002 0.000 0.236 72 N C 0.501 175.713 175.510 -0.496 0.000 1.154 72 N CA 0.135 52.629 53.050 -0.928 0.000 0.866 72 N CB -0.608 36.889 38.487 -1.650 0.000 1.093 72 N HN -0.095 nan 8.380 nan 0.000 0.515 73 D N 1.173 121.345 120.400 -0.381 0.000 2.106 73 D HA -0.131 4.510 4.640 0.002 0.000 0.191 73 D C 1.921 177.599 176.300 -1.036 0.000 0.997 73 D CA 1.127 54.794 54.000 -0.555 0.000 0.834 73 D CB -0.024 40.473 40.800 -0.506 0.000 0.956 73 D HN 0.070 nan 8.370 nan 0.000 0.448 74 V N 1.106 120.518 119.914 -0.837 0.000 2.278 74 V HA -0.305 3.816 4.120 0.002 0.000 0.251 74 V C 2.536 178.454 176.094 -0.293 0.000 1.062 74 V CA 2.258 64.210 62.300 -0.580 0.000 1.038 74 V CB -1.033 30.664 31.823 -0.210 0.000 0.646 74 V HN 0.253 nan 8.190 nan 0.000 0.447 75 T N 0.564 114.976 114.554 -0.236 0.000 2.684 75 T HA -0.147 4.204 4.350 0.002 0.000 0.267 75 T C 1.852 176.496 174.700 -0.093 0.000 1.036 75 T CA 1.701 63.724 62.100 -0.129 0.000 1.148 75 T CB -0.345 68.451 68.868 -0.120 0.000 0.863 75 T HN 0.343 nan 8.240 nan 0.000 0.436 76 L N -0.475 120.683 121.223 -0.109 0.000 2.141 76 L HA -0.070 4.271 4.340 0.002 0.000 0.209 76 L C 2.551 179.429 176.870 0.013 0.000 1.094 76 L CA 1.114 55.968 54.840 0.023 0.000 0.763 76 L CB -0.731 41.430 42.059 0.170 0.000 0.908 76 L HN 0.229 nan 8.230 nan 0.000 0.437 77 Y N 0.932 121.084 120.300 -0.245 0.000 2.097 77 Y HA -0.168 4.383 4.550 0.002 0.000 0.282 77 Y C 2.673 178.393 175.900 -0.301 0.000 1.152 77 Y CA 1.079 58.969 58.100 -0.351 0.000 1.136 77 Y CB -1.470 36.799 38.460 -0.319 0.000 0.975 77 Y HN 0.110 nan 8.280 nan 0.000 0.498 78 G N -0.854 107.930 108.800 -0.026 0.000 2.422 78 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 78 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 78 G C 1.870 176.716 174.900 -0.090 0.000 1.146 78 G CA 0.877 45.928 45.100 -0.082 0.000 0.769 78 G HN 0.351 nan 8.290 nan 0.000 0.547 79 M N -0.400 119.162 119.600 -0.062 0.000 2.117 79 M HA -0.018 4.463 4.480 0.002 0.000 0.262 79 M C 2.355 178.599 176.300 -0.092 0.000 1.065 79 M CA 1.261 56.525 55.300 -0.060 0.000 1.114 79 M CB -0.075 32.513 32.600 -0.020 0.000 1.361 79 M HN 0.307 nan 8.290 nan 0.000 0.408 80 L N 0.593 121.756 121.223 -0.100 0.000 2.044 80 L HA -0.130 4.211 4.340 0.002 0.000 0.205 80 L C 1.758 178.531 176.870 -0.161 0.000 1.075 80 L CA 1.850 56.614 54.840 -0.125 0.000 0.747 80 L CB -0.940 41.086 42.059 -0.055 0.000 0.903 80 L HN 0.281 nan 8.230 nan 0.000 0.435 81 N N -0.834 117.738 118.700 -0.213 0.000 2.453 81 N HA -0.120 4.621 4.740 0.002 0.000 0.183 81 N C 1.563 176.965 175.510 -0.179 0.000 1.041 81 N CA 1.431 54.336 53.050 -0.241 0.000 0.900 81 N CB -0.257 38.026 38.487 -0.340 0.000 0.961 81 N HN 0.446 nan 8.380 nan 0.000 0.443 82 T N 1.724 116.190 114.554 -0.147 0.000 2.833 82 T HA 0.012 4.363 4.350 0.002 0.000 0.269 82 T C 2.055 176.676 174.700 -0.132 0.000 1.054 82 T CA 0.416 62.443 62.100 -0.121 0.000 1.135 82 T CB -0.082 68.728 68.868 -0.096 0.000 0.869 82 T HN 0.196 nan 8.240 nan 0.000 0.466 83 L N 0.500 121.633 121.223 -0.151 0.000 2.261 83 L HA -0.109 4.232 4.340 0.002 0.000 0.216 83 L C 2.452 179.194 176.870 -0.214 0.000 1.114 83 L CA 1.216 55.945 54.840 -0.185 0.000 0.777 83 L CB -0.449 41.492 42.059 -0.196 0.000 0.910 83 L HN 0.219 nan 8.230 nan 0.000 0.440 84 K N -0.435 119.856 120.400 -0.181 0.000 2.366 84 K HA -0.053 4.268 4.320 0.002 0.000 0.198 84 K C 1.629 178.146 176.600 -0.139 0.000 1.044 84 K CA 0.298 56.484 56.287 -0.169 0.000 0.973 84 K CB -0.039 32.370 32.500 -0.151 0.000 0.767 84 K HN 0.348 nan 8.250 nan 0.000 0.475 85 N N 1.527 120.154 118.700 -0.123 0.000 2.025 85 N HA -0.161 4.580 4.740 0.002 0.000 0.194 85 N C 1.539 177.007 175.510 -0.070 0.000 1.044 85 N CA 1.421 54.419 53.050 -0.087 0.000 0.851 85 N CB -0.211 38.233 38.487 -0.073 0.000 1.036 85 N HN 0.206 nan 8.380 nan 0.000 0.422 86 R N 0.041 120.493 120.500 -0.081 0.000 2.276 86 R HA 0.088 4.429 4.340 0.002 0.000 0.203 86 R C 0.173 176.455 176.300 -0.029 0.000 1.017 86 R CA 0.301 56.387 56.100 -0.024 0.000 1.010 86 R CB -0.061 30.247 30.300 0.013 0.000 0.900 86 R HN 0.103 nan 8.270 nan 0.000 0.469 87 N N 0.375 118.976 118.700 -0.166 0.000 2.664 87 N HA 0.166 4.907 4.740 0.002 0.000 0.257 87 N C -2.404 173.033 175.510 -0.123 0.000 1.108 87 N CA -2.160 50.786 53.050 -0.174 0.000 0.822 87 N CB 1.729 39.905 38.487 -0.517 0.000 1.199 87 N HN -0.236 nan 8.380 nan 0.000 0.529 88 P HA 0.028 nan 4.420 nan 0.000 0.220 88 P C 0.515 177.775 177.300 -0.066 0.000 1.148 88 P CA 1.006 64.071 63.100 -0.058 0.000 0.803 88 P CB 0.488 32.170 31.700 -0.030 0.000 0.782 89 N N -0.889 117.779 118.700 -0.052 0.000 2.331 89 N HA -0.034 4.707 4.740 0.002 0.000 0.180 89 N C 0.441 175.882 175.510 -0.116 0.000 1.019 89 N CA 0.163 53.176 53.050 -0.061 0.000 0.881 89 N CB -0.841 37.633 38.487 -0.021 0.000 0.972 89 N HN 0.089 nan 8.380 nan 0.000 0.435 90 L N 1.252 122.393 121.223 -0.136 0.000 2.584 90 L HA 0.058 4.399 4.340 0.002 0.000 0.272 90 L C 0.123 176.880 176.870 -0.188 0.000 1.195 90 L CA 0.319 55.054 54.840 -0.176 0.000 0.920 90 L CB 0.123 42.063 42.059 -0.199 0.000 1.173 90 L HN -0.115 nan 8.230 nan 0.000 0.489 91 K N 2.736 122.975 120.400 -0.269 0.000 2.123 91 K HA 0.655 4.976 4.320 0.002 0.000 0.259 91 K C -0.777 175.763 176.600 -0.101 0.000 0.960 91 K CA -0.371 55.776 56.287 -0.233 0.000 0.872 91 K CB 1.568 33.799 32.500 -0.448 0.000 1.079 91 K HN 0.731 nan 8.250 nan 0.000 0.440 92 T N 2.927 117.488 114.554 0.011 0.000 2.886 92 T HA 0.633 4.984 4.350 0.002 0.000 0.292 92 T C -1.313 173.546 174.700 0.264 0.000 1.012 92 T CA -0.652 61.523 62.100 0.126 0.000 0.982 92 T CB 0.801 69.715 68.868 0.077 0.000 1.018 92 T HN 0.224 nan 8.240 nan 0.000 0.451 93 L N 2.539 123.917 121.223 0.258 0.000 2.371 93 L HA 0.709 5.050 4.340 0.002 0.000 0.262 93 L C -1.090 175.721 176.870 -0.099 0.000 1.006 93 L CA -0.891 54.032 54.840 0.138 0.000 0.818 93 L CB 1.734 43.873 42.059 0.133 0.000 1.354 93 L HN 0.443 nan 8.230 nan 0.000 0.415 94 L N 0.893 121.860 121.223 -0.425 0.000 2.296 94 L HA 0.671 5.012 4.340 0.002 0.000 0.286 94 L C -0.135 176.685 176.870 -0.083 0.000 1.023 94 L CA 0.204 54.699 54.840 -0.576 0.000 0.812 94 L CB 1.641 43.021 42.059 -1.131 0.000 1.223 94 L HN 0.584 nan 8.230 nan 0.000 0.421 95 S N 4.206 119.973 115.700 0.111 0.000 2.438 95 S HA 0.582 5.053 4.470 0.002 0.000 0.293 95 S C -0.848 173.999 174.600 0.412 0.000 1.141 95 S CA -0.521 57.866 58.200 0.311 0.000 1.080 95 S CB 0.919 64.411 63.200 0.486 0.000 0.978 95 S HN 0.643 nan 8.310 nan 0.000 0.479 96 V N 6.125 126.238 119.914 0.331 0.000 2.435 96 V HA 0.877 4.998 4.120 0.002 0.000 0.290 96 V C 0.749 176.926 176.094 0.139 0.000 1.030 96 V CA 1.156 63.611 62.300 0.257 0.000 0.881 96 V CB 0.622 32.576 31.823 0.219 0.000 0.983 96 V HN 1.281 nan 8.190 nan 0.000 0.445 97 G N 4.223 112.959 108.800 -0.106 0.000 2.214 97 G HA2 0.495 4.456 3.960 0.002 0.000 0.200 97 G HA3 0.495 4.456 3.960 0.002 0.000 0.200 97 G C 0.686 175.166 174.900 -0.699 0.000 1.126 97 G CA 0.234 45.075 45.100 -0.431 0.000 1.284 97 G HN 2.570 nan 8.290 nan 0.000 0.493 98 G N -2.032 105.997 108.800 -1.285 0.000 2.661 98 G HA2 0.133 4.094 3.960 0.002 0.000 0.685 98 G HA3 0.133 4.094 3.960 0.002 0.000 0.685 98 G C 0.338 174.662 174.900 -0.959 0.000 1.298 98 G CA 0.570 44.471 45.100 -1.999 0.000 0.855 98 G HN 1.472 nan 8.290 nan 0.000 0.560 99 W N -0.205 120.819 121.300 -0.460 0.000 2.443 99 W HA 0.115 4.777 4.660 0.002 0.000 0.296 99 W C 2.290 178.745 176.519 -0.106 0.000 1.202 99 W CA 1.011 58.222 57.345 -0.224 0.000 1.312 99 W CB -0.176 29.175 29.460 -0.183 0.000 1.120 99 W HN 0.461 nan 8.180 nan 0.000 0.536 100 N N 0.138 118.897 118.700 0.099 0.000 2.515 100 N HA -0.056 4.685 4.740 0.002 0.000 0.191 100 N C 1.081 176.759 175.510 0.280 0.000 1.182 100 N CA 0.516 53.669 53.050 0.171 0.000 0.879 100 N CB -0.662 37.949 38.487 0.207 0.000 0.984 100 N HN 0.125 nan 8.380 nan 0.000 0.453 101 F N 1.189 121.166 119.950 0.044 0.000 2.039 101 F HA 0.107 4.635 4.527 0.002 0.000 0.294 101 F C 1.179 177.004 175.800 0.041 0.000 1.130 101 F CA 1.532 59.585 58.000 0.089 0.000 1.189 101 F CB -0.013 38.951 39.000 -0.059 0.000 0.983 101 F HN 0.123 nan 8.300 nan 0.000 0.471 102 G N -0.139 108.848 108.800 0.312 0.000 2.798 102 G HA2 -0.120 3.841 3.960 0.002 0.000 0.658 102 G HA3 -0.120 3.841 3.960 0.002 0.000 0.658 102 G C 0.570 175.648 174.900 0.298 0.000 1.148 102 G CA 0.119 45.333 45.100 0.190 0.000 1.200 102 G HN 0.740 nan 8.290 nan 0.000 0.519 103 S N 0.466 116.330 115.700 0.274 0.000 2.444 103 S HA -0.273 4.198 4.470 0.002 0.000 0.244 103 S C 2.167 176.922 174.600 0.258 0.000 1.025 103 S CA 2.005 60.397 58.200 0.320 0.000 0.995 103 S CB -0.123 63.319 63.200 0.403 0.000 0.781 103 S HN 0.676 nan 8.310 nan 0.000 0.496 104 Q N 1.845 121.752 119.800 0.178 0.000 2.020 104 Q HA -0.024 4.317 4.340 0.002 0.000 0.202 104 Q C 2.505 178.549 176.000 0.072 0.000 0.982 104 Q CA 1.632 57.502 55.803 0.113 0.000 0.838 104 Q CB -0.571 28.204 28.738 0.061 0.000 0.899 104 Q HN 0.702 nan 8.270 nan 0.000 0.423 105 R N -0.472 120.057 120.500 0.049 0.000 2.070 105 R HA -0.080 4.261 4.340 0.002 0.000 0.233 105 R C 2.289 178.603 176.300 0.024 0.000 1.137 105 R CA 1.055 57.147 56.100 -0.013 0.000 0.945 105 R CB -0.554 29.637 30.300 -0.181 0.000 0.845 105 R HN 0.136 nan 8.270 nan 0.000 0.430 106 F N 1.647 121.580 119.950 -0.027 0.000 2.154 106 F HA -0.264 4.264 4.527 0.002 0.000 0.301 106 F C 2.728 178.033 175.800 -0.826 0.000 1.087 106 F CA 1.453 59.061 58.000 -0.654 0.000 1.274 106 F CB -0.624 37.502 39.000 -1.457 0.000 1.009 106 F HN -0.033 nan 8.300 nan 0.000 0.485 107 S N -0.367 115.241 115.700 -0.154 0.000 2.343 107 S HA -0.214 4.257 4.470 0.002 0.000 0.219 107 S C 2.191 176.791 174.600 -0.000 0.000 1.033 107 S CA 1.592 59.855 58.200 0.105 0.000 1.014 107 S CB -0.234 63.128 63.200 0.270 0.000 0.915 107 S HN 0.386 nan 8.310 nan 0.000 0.435 108 K N 0.576 120.962 120.400 -0.024 0.000 2.020 108 K HA -0.112 4.209 4.320 0.002 0.000 0.212 108 K C 2.085 178.635 176.600 -0.083 0.000 1.050 108 K CA 1.977 58.233 56.287 -0.053 0.000 0.929 108 K CB -0.535 31.937 32.500 -0.046 0.000 0.714 108 K HN 0.444 nan 8.250 nan 0.000 0.443 109 I N 0.956 121.458 120.570 -0.113 0.000 2.151 109 I HA -0.332 3.839 4.170 0.002 0.000 0.243 109 I C 2.538 178.613 176.117 -0.070 0.000 1.080 109 I CA 1.525 62.745 61.300 -0.133 0.000 1.339 109 I CB -0.478 37.349 38.000 -0.288 0.000 1.039 109 I HN 0.212 nan 8.210 nan 0.000 0.409 110 A N -0.642 122.151 122.820 -0.045 0.000 1.968 110 A HA -0.166 4.155 4.320 0.002 0.000 0.217 110 A C 2.464 180.034 177.584 -0.023 0.000 1.169 110 A CA 1.840 53.924 52.037 0.078 0.000 0.638 110 A CB -0.563 18.594 19.000 0.261 0.000 0.812 110 A HN 0.390 nan 8.150 nan 0.000 0.446 111 S N 0.186 115.757 115.700 -0.216 0.000 2.355 111 S HA -0.095 4.376 4.470 0.002 0.000 0.222 111 S C 1.079 175.558 174.600 -0.202 0.000 1.031 111 S CA 0.379 58.243 58.200 -0.560 0.000 0.993 111 S CB -0.502 62.400 63.200 -0.497 0.000 0.859 111 S HN 0.627 nan 8.310 nan 0.000 0.453 112 N N 1.155 119.797 118.700 -0.096 0.000 2.475 112 N HA 0.050 4.791 4.740 0.002 0.000 0.267 112 N C 0.670 176.181 175.510 0.003 0.000 1.169 112 N CA 0.472 53.503 53.050 -0.031 0.000 0.947 112 N CB 1.272 39.744 38.487 -0.025 0.000 1.061 112 N HN 0.220 nan 8.380 nan 0.000 0.466 113 T N 3.375 117.942 114.554 0.021 0.000 2.788 113 T HA -0.147 4.204 4.350 0.002 0.000 0.268 113 T C 1.446 176.163 174.700 0.028 0.000 1.044 113 T CA 1.401 63.521 62.100 0.034 0.000 1.139 113 T CB 0.112 69.001 68.868 0.036 0.000 0.867 113 T HN 0.541 nan 8.240 nan 0.000 0.454 114 Q N 0.972 120.785 119.800 0.022 0.000 2.020 114 Q HA 0.072 4.414 4.340 0.002 0.000 0.198 114 Q C 2.766 178.780 176.000 0.022 0.000 0.974 114 Q CA 1.234 57.050 55.803 0.020 0.000 0.829 114 Q CB -0.636 28.114 28.738 0.019 0.000 0.894 114 Q HN 0.351 nan 8.270 nan 0.000 0.433 115 S N 0.551 116.261 115.700 0.018 0.000 2.365 115 S HA -0.244 4.228 4.470 0.002 0.000 0.225 115 S C 1.851 176.485 174.600 0.057 0.000 1.039 115 S CA 1.589 59.799 58.200 0.018 0.000 1.033 115 S CB -0.289 62.904 63.200 -0.013 0.000 0.887 115 S HN 0.320 nan 8.310 nan 0.000 0.447 116 R N 1.007 121.547 120.500 0.067 0.000 2.083 116 R HA -0.152 4.189 4.340 0.002 0.000 0.237 116 R C 2.472 178.837 176.300 0.107 0.000 1.137 116 R CA 1.676 57.853 56.100 0.128 0.000 0.951 116 R CB -0.179 30.182 30.300 0.101 0.000 0.851 116 R HN 0.148 nan 8.270 nan 0.000 0.434 117 R N 0.246 120.775 120.500 0.047 0.000 2.073 117 R HA -0.075 4.266 4.340 0.002 0.000 0.234 117 R C 1.956 178.246 176.300 -0.016 0.000 1.134 117 R CA 2.573 58.678 56.100 0.010 0.000 0.952 117 R CB -1.054 29.250 30.300 0.007 0.000 0.850 117 R HN 0.249 nan 8.270 nan 0.000 0.433 118 T N 1.117 115.660 114.554 -0.018 0.000 2.607 118 T HA -0.183 4.168 4.350 0.002 0.000 0.267 118 T C 1.461 176.069 174.700 -0.153 0.000 1.049 118 T CA 1.729 63.767 62.100 -0.103 0.000 1.162 118 T CB -0.624 68.183 68.868 -0.103 0.000 0.863 118 T HN 0.322 nan 8.240 nan 0.000 0.424 119 F N 1.842 121.676 119.950 -0.194 0.000 2.069 119 F HA -0.094 4.434 4.527 0.002 0.000 0.298 119 F C 2.065 177.811 175.800 -0.089 0.000 1.113 119 F CA 0.922 58.825 58.000 -0.162 0.000 1.214 119 F CB -0.765 38.169 39.000 -0.111 0.000 0.978 119 F HN 0.112 nan 8.300 nan 0.000 0.474 120 I N 0.394 120.751 120.570 -0.355 0.000 2.208 120 I HA -0.344 3.827 4.170 0.002 0.000 0.245 120 I C 2.571 178.552 176.117 -0.226 0.000 1.097 120 I CA 1.916 62.975 61.300 -0.401 0.000 1.363 120 I CB -0.622 37.266 38.000 -0.187 0.000 1.051 120 I HN 0.182 nan 8.210 nan 0.000 0.413 121 K N 0.824 121.140 120.400 -0.139 0.000 2.211 121 K HA -0.158 4.163 4.320 0.002 0.000 0.203 121 K C 2.150 178.717 176.600 -0.054 0.000 1.050 121 K CA 1.581 57.827 56.287 -0.069 0.000 0.945 121 K CB 0.011 32.483 32.500 -0.046 0.000 0.732 121 K HN 0.363 nan 8.250 nan 0.000 0.451 122 S N -0.735 114.898 115.700 -0.113 0.000 2.527 122 S HA -0.017 4.454 4.470 0.002 0.000 0.222 122 S C 1.759 176.378 174.600 0.033 0.000 0.985 122 S CA 0.444 58.635 58.200 -0.015 0.000 0.921 122 S CB 0.088 63.250 63.200 -0.062 0.000 0.772 122 S HN 0.070 nan 8.310 nan 0.000 0.529 123 V N 2.899 122.770 119.914 -0.071 0.000 2.255 123 V HA 0.004 4.125 4.120 0.002 0.000 0.243 123 V C -0.326 175.809 176.094 0.068 0.000 1.038 123 V CA 1.543 63.838 62.300 -0.008 0.000 1.008 123 V CB -1.768 30.015 31.823 -0.066 0.000 0.645 123 V HN 0.350 nan 8.190 nan 0.000 0.449 124 P HA -0.121 nan 4.420 nan 0.000 0.216 124 P C -1.422 175.886 177.300 0.012 0.000 1.157 124 P CA 2.052 65.114 63.100 -0.064 0.000 0.880 124 P CB -1.250 30.421 31.700 -0.049 0.000 0.791 125 P HA -0.193 nan 4.420 nan 0.000 0.211 125 P C 1.516 178.891 177.300 0.124 0.000 1.179 125 P CA 1.114 64.261 63.100 0.079 0.000 0.910 125 P CB -0.589 31.177 31.700 0.111 0.000 0.785 126 F N -0.118 119.880 119.950 0.080 0.000 2.115 126 F HA -0.248 4.280 4.527 0.002 0.000 0.300 126 F C 2.012 177.938 175.800 0.210 0.000 1.092 126 F CA 1.557 59.666 58.000 0.181 0.000 1.245 126 F CB -0.788 38.341 39.000 0.214 0.000 0.995 126 F HN -0.222 nan 8.300 nan 0.000 0.481 127 L N -0.574 120.837 121.223 0.313 0.000 2.027 127 L HA -0.199 4.142 4.340 0.002 0.000 0.206 127 L C 2.700 179.621 176.870 0.085 0.000 1.074 127 L CA 1.019 55.999 54.840 0.234 0.000 0.745 127 L CB -0.646 41.469 42.059 0.092 0.000 0.898 127 L HN 0.006 nan 8.230 nan 0.000 0.433 128 R N -0.386 120.110 120.500 -0.007 0.000 2.096 128 R HA -0.091 4.250 4.340 0.002 0.000 0.235 128 R C 2.208 178.434 176.300 -0.124 0.000 1.127 128 R CA 1.523 57.583 56.100 -0.066 0.000 0.968 128 R CB -1.323 28.937 30.300 -0.067 0.000 0.861 128 R HN 0.320 nan 8.270 nan 0.000 0.440 129 T N 0.197 114.645 114.554 -0.176 0.000 2.759 129 T HA -0.130 4.221 4.350 0.002 0.000 0.269 129 T C 0.959 175.342 174.700 -0.528 0.000 1.042 129 T CA 1.533 63.413 62.100 -0.367 0.000 1.140 129 T CB -0.182 68.386 68.868 -0.499 0.000 0.864 129 T HN 0.495 nan 8.240 nan 0.000 0.455 130 H N -0.899 118.050 119.070 -0.202 0.000 2.594 130 H HA 0.436 4.993 4.556 0.002 0.000 0.279 130 H C 1.424 176.514 175.328 -0.395 0.000 1.042 130 H CA 0.156 56.061 56.048 -0.239 0.000 1.177 130 H CB 0.420 30.061 29.762 -0.201 0.000 1.524 130 H HN 0.387 nan 8.280 nan 0.000 0.537 131 G N 0.332 108.987 108.800 -0.241 0.000 2.149 131 G HA2 -0.274 3.687 3.960 0.002 0.000 0.235 131 G HA3 -0.274 3.687 3.960 0.002 0.000 0.235 131 G C -0.357 174.295 174.900 -0.413 0.000 1.018 131 G CA -0.363 44.551 45.100 -0.310 0.000 0.728 131 G HN 0.186 nan 8.290 nan 0.000 0.508 132 F N 0.346 120.226 119.950 -0.116 0.000 2.399 132 F HA 0.474 5.001 4.527 0.002 0.000 0.328 132 F C 1.292 177.035 175.800 -0.094 0.000 1.084 132 F CA -0.852 57.083 58.000 -0.109 0.000 1.053 132 F CB 1.096 40.032 39.000 -0.107 0.000 1.209 132 F HN -0.010 nan 8.300 nan 0.000 0.502 133 D N 0.871 121.358 120.400 0.145 0.000 2.354 133 D HA 0.232 4.873 4.640 0.002 0.000 0.209 133 D C 0.794 177.119 176.300 0.041 0.000 1.015 133 D CA 0.564 54.595 54.000 0.051 0.000 0.867 133 D CB 0.756 41.578 40.800 0.036 0.000 0.933 133 D HN 0.648 nan 8.370 nan 0.000 0.520 134 G N 0.340 109.188 108.800 0.080 0.000 2.441 134 G HA2 0.401 4.362 3.960 0.002 0.000 0.294 134 G HA3 0.401 4.362 3.960 0.002 0.000 0.294 134 G C -2.241 172.692 174.900 0.056 0.000 1.393 134 G CA -0.761 44.363 45.100 0.040 0.000 0.796 134 G HN 0.052 nan 8.290 nan 0.000 0.494 135 L N 0.022 121.337 121.223 0.154 0.000 2.334 135 L HA 0.882 5.223 4.340 0.002 0.000 0.273 135 L C -1.228 175.711 176.870 0.115 0.000 1.013 135 L CA -0.636 54.295 54.840 0.152 0.000 0.816 135 L CB 2.229 44.473 42.059 0.308 0.000 1.278 135 L HN 0.609 nan 8.230 nan 0.000 0.431 136 D N 3.255 123.720 120.400 0.108 0.000 2.549 136 D HA 0.363 5.004 4.640 0.002 0.000 0.251 136 D C -1.288 175.123 176.300 0.184 0.000 1.153 136 D CA -0.186 53.882 54.000 0.113 0.000 0.861 136 D CB 1.040 41.937 40.800 0.162 0.000 1.207 136 D HN 0.553 nan 8.370 nan 0.000 0.543 137 L N 3.123 124.430 121.223 0.140 0.000 2.315 137 L HA 0.545 4.886 4.340 0.002 0.000 0.283 137 L C 0.369 177.339 176.870 0.166 0.000 1.089 137 L CA -0.538 54.410 54.840 0.180 0.000 0.833 137 L CB 1.225 43.362 42.059 0.130 0.000 1.170 137 L HN 0.602 nan 8.230 nan 0.000 0.442 138 A N 4.546 127.450 122.820 0.139 0.000 3.201 138 A HA 0.143 4.464 4.320 0.002 0.000 0.312 138 A C -0.714 176.734 177.584 -0.226 0.000 1.011 138 A CA -0.479 51.552 52.037 -0.010 0.000 0.987 138 A CB -0.068 18.999 19.000 0.111 0.000 1.060 138 A HN 0.726 nan 8.150 nan 0.000 0.505 139 W N 2.672 123.673 121.300 -0.498 0.000 2.546 139 W HA 0.491 5.152 4.660 0.002 0.000 0.323 139 W C -1.327 174.783 176.519 -0.681 0.000 1.272 139 W CA -0.780 56.086 57.345 -0.799 0.000 1.404 139 W CB 0.111 28.940 29.460 -1.052 0.000 1.411 139 W HN 0.355 nan 8.180 nan 0.000 0.480 140 L N 9.088 130.064 121.223 -0.411 0.000 2.356 140 L HA 0.347 4.688 4.340 0.002 0.000 0.264 140 L C -1.121 175.501 176.870 -0.413 0.000 1.029 140 L CA -0.660 53.544 54.840 -1.061 0.000 0.897 140 L CB -0.149 40.815 42.059 -1.826 0.000 1.256 140 L HN 0.200 nan 8.230 nan 0.000 0.444 141 Y N 1.044 121.328 120.300 -0.027 0.000 2.615 141 Y HA 0.576 5.127 4.550 0.002 0.000 0.341 141 Y C -2.403 173.243 175.900 -0.424 0.000 1.089 141 Y CA -2.611 55.342 58.100 -0.245 0.000 1.049 141 Y CB 1.503 39.801 38.460 -0.271 0.000 1.296 141 Y HN 0.269 nan 8.280 nan 0.000 0.470 142 P HA 0.217 nan 4.420 nan 0.000 0.271 142 P C -0.218 176.826 177.300 -0.427 0.000 1.244 142 P CA -0.042 62.399 63.100 -1.098 0.000 0.793 142 P CB 0.622 31.343 31.700 -1.631 0.000 0.984 143 G N -1.025 107.635 108.800 -0.233 0.000 2.601 143 G HA2 0.484 4.445 3.960 0.002 0.000 0.317 143 G HA3 0.484 4.445 3.960 0.002 0.000 0.317 143 G C 1.059 175.870 174.900 -0.149 0.000 1.246 143 G CA -0.360 44.662 45.100 -0.129 0.000 1.012 143 G HN 0.392 nan 8.290 nan 0.000 0.494 144 R N -1.358 119.077 120.500 -0.108 0.000 2.127 144 R HA -0.021 4.320 4.340 0.002 0.000 0.238 144 R C 2.577 178.843 176.300 -0.058 0.000 1.134 144 R CA 2.421 58.463 56.100 -0.097 0.000 0.975 144 R CB -1.558 28.699 30.300 -0.072 0.000 0.865 144 R HN 0.881 nan 8.270 nan 0.000 0.447 145 R N 1.437 121.930 120.500 -0.011 0.000 2.307 145 R HA 0.012 4.353 4.340 0.002 0.000 0.199 145 R C 1.362 177.720 176.300 0.098 0.000 1.000 145 R CA 1.253 57.378 56.100 0.042 0.000 1.023 145 R CB -0.555 29.795 30.300 0.083 0.000 0.908 145 R HN 0.700 nan 8.270 nan 0.000 0.473 146 D N -0.909 119.527 120.400 0.059 0.000 2.398 146 D HA 0.029 4.671 4.640 0.002 0.000 0.210 146 D C 1.196 177.493 176.300 -0.004 0.000 1.094 146 D CA 0.041 54.123 54.000 0.138 0.000 0.839 146 D CB 0.409 41.252 40.800 0.073 0.000 0.963 146 D HN 0.468 nan 8.370 nan 0.000 0.506 147 K N 1.061 121.417 120.400 -0.073 0.000 2.107 147 K HA -0.279 4.042 4.320 0.002 0.000 0.211 147 K C 1.774 178.392 176.600 0.030 0.000 1.049 147 K CA 1.604 57.867 56.287 -0.040 0.000 0.927 147 K CB 0.293 32.759 32.500 -0.057 0.000 0.714 147 K HN -0.101 nan 8.250 nan 0.000 0.452 148 Q N -0.880 118.890 119.800 -0.050 0.000 2.123 148 Q HA -0.044 4.297 4.340 0.002 0.000 0.196 148 Q C 2.013 178.017 176.000 0.008 0.000 0.958 148 Q CA 1.329 57.095 55.803 -0.061 0.000 0.841 148 Q CB -0.137 28.507 28.738 -0.156 0.000 0.915 148 Q HN 0.453 nan 8.270 nan 0.000 0.455 149 H N -0.900 118.251 119.070 0.133 0.000 2.353 149 H HA -0.156 4.401 4.556 0.002 0.000 0.298 149 H C 1.768 177.244 175.328 0.247 0.000 1.103 149 H CA 1.383 57.547 56.048 0.192 0.000 1.293 149 H CB -0.500 29.424 29.762 0.270 0.000 1.372 149 H HN 0.231 nan 8.280 nan 0.000 0.501 150 F N 1.816 121.864 119.950 0.163 0.000 2.171 150 F HA -0.201 4.327 4.527 0.002 0.000 0.300 150 F C 2.290 178.115 175.800 0.042 0.000 1.090 150 F CA 1.507 59.541 58.000 0.057 0.000 1.293 150 F CB -0.386 38.492 39.000 -0.203 0.000 1.013 150 F HN 0.009 nan 8.300 nan 0.000 0.486 151 T N -0.710 113.880 114.554 0.059 0.000 2.668 151 T HA -0.174 4.178 4.350 0.002 0.000 0.262 151 T C 1.923 176.582 174.700 -0.069 0.000 1.045 151 T CA 2.131 64.209 62.100 -0.038 0.000 1.152 151 T CB -0.767 68.118 68.868 0.027 0.000 0.864 151 T HN 0.250 nan 8.240 nan 0.000 0.419 152 T N 2.773 117.327 114.554 -0.000 0.000 2.624 152 T HA -0.143 4.208 4.350 0.002 0.000 0.268 152 T C 1.903 176.574 174.700 -0.049 0.000 1.041 152 T CA 1.384 63.478 62.100 -0.010 0.000 1.159 152 T CB -0.664 68.248 68.868 0.074 0.000 0.863 152 T HN 0.121 nan 8.240 nan 0.000 0.434 153 L N 1.109 122.338 121.223 0.009 0.000 1.971 153 L HA -0.097 4.244 4.340 0.002 0.000 0.215 153 L C 2.266 179.048 176.870 -0.145 0.000 1.072 153 L CA 1.712 56.554 54.840 0.003 0.000 0.758 153 L CB -0.834 41.304 42.059 0.133 0.000 0.889 153 L HN 0.319 nan 8.230 nan 0.000 0.433 154 I N -0.532 119.878 120.570 -0.267 0.000 2.208 154 I HA -0.352 3.819 4.170 0.002 0.000 0.245 154 I C 2.626 178.547 176.117 -0.327 0.000 1.097 154 I CA 1.841 62.947 61.300 -0.324 0.000 1.363 154 I CB -0.530 37.226 38.000 -0.407 0.000 1.051 154 I HN 0.408 nan 8.210 nan 0.000 0.413 155 K N 1.359 121.532 120.400 -0.377 0.000 2.002 155 K HA -0.224 4.097 4.320 0.002 0.000 0.209 155 K C 1.955 178.290 176.600 -0.441 0.000 1.048 155 K CA 1.821 57.700 56.287 -0.680 0.000 0.930 155 K CB -0.078 32.069 32.500 -0.589 0.000 0.714 155 K HN 0.334 nan 8.250 nan 0.000 0.438 156 E N 0.131 120.164 120.200 -0.278 0.000 2.106 156 E HA -0.195 4.156 4.350 0.002 0.000 0.192 156 E C 1.961 178.421 176.600 -0.234 0.000 0.984 156 E CA 1.193 57.473 56.400 -0.201 0.000 0.806 156 E CB -0.089 29.541 29.700 -0.117 0.000 0.750 156 E HN 0.268 nan 8.360 nan 0.000 0.458 157 M N 1.310 120.729 119.600 -0.301 0.000 2.159 157 M HA -0.158 4.323 4.480 0.002 0.000 0.263 157 M C 1.967 177.855 176.300 -0.688 0.000 1.063 157 M CA 1.606 56.626 55.300 -0.465 0.000 1.110 157 M CB 0.053 32.358 32.600 -0.491 0.000 1.374 157 M HN -0.216 nan 8.290 nan 0.000 0.411 158 K N 0.192 120.278 120.400 -0.523 0.000 2.057 158 K HA 0.093 4.414 4.320 0.002 0.000 0.206 158 K C 1.834 178.318 176.600 -0.193 0.000 1.050 158 K CA 1.693 57.741 56.287 -0.399 0.000 0.935 158 K CB -0.831 31.536 32.500 -0.222 0.000 0.715 158 K HN 0.365 nan 8.250 nan 0.000 0.439 159 A N 0.866 123.580 122.820 -0.178 0.000 1.884 159 A HA -0.277 4.044 4.320 0.002 0.000 0.219 159 A C 2.180 179.749 177.584 -0.024 0.000 1.197 159 A CA 2.331 54.316 52.037 -0.087 0.000 0.637 159 A CB -0.969 17.970 19.000 -0.103 0.000 0.827 159 A HN 0.522 nan 8.150 nan 0.000 0.450 160 E N -0.696 119.483 120.200 -0.034 0.000 2.049 160 E HA -0.192 4.159 4.350 0.002 0.000 0.198 160 E C 1.658 178.384 176.600 0.210 0.000 1.007 160 E CA 1.682 58.118 56.400 0.061 0.000 0.809 160 E CB -0.503 29.227 29.700 0.050 0.000 0.749 160 E HN 0.498 nan 8.360 nan 0.000 0.450 161 F N 0.500 120.420 119.950 -0.049 0.000 2.120 161 F HA -0.159 4.369 4.527 0.002 0.000 0.300 161 F C 2.333 178.122 175.800 -0.019 0.000 1.095 161 F CA 0.953 58.934 58.000 -0.032 0.000 1.249 161 F CB -0.889 38.093 39.000 -0.031 0.000 0.995 161 F HN 0.123 nan 8.300 nan 0.000 0.480 162 I N -0.387 120.294 120.570 0.184 0.000 2.226 162 I HA -0.314 3.857 4.170 0.002 0.000 0.245 162 I C 2.548 178.704 176.117 0.066 0.000 1.100 162 I CA 1.358 62.716 61.300 0.098 0.000 1.374 162 I CB -0.482 37.554 38.000 0.060 0.000 1.057 162 I HN 0.082 nan 8.210 nan 0.000 0.413 163 K N 1.133 121.569 120.400 0.060 0.000 1.969 163 K HA -0.282 4.039 4.320 0.002 0.000 0.216 163 K C 2.215 178.836 176.600 0.036 0.000 1.048 163 K CA 1.852 58.162 56.287 0.039 0.000 0.948 163 K CB -0.309 32.211 32.500 0.032 0.000 0.726 163 K HN 0.103 nan 8.250 nan 0.000 0.442 164 E N 0.290 120.517 120.200 0.044 0.000 2.208 164 E HA -0.227 4.124 4.350 0.002 0.000 0.202 164 E C 1.255 177.858 176.600 0.005 0.000 1.014 164 E CA 1.692 58.104 56.400 0.021 0.000 0.819 164 E CB -0.061 29.646 29.700 0.013 0.000 0.735 164 E HN 0.468 nan 8.360 nan 0.000 0.469 165 A N -0.330 122.499 122.820 0.015 0.000 2.303 165 A HA 0.177 4.498 4.320 0.002 0.000 0.217 165 A C 2.194 179.785 177.584 0.011 0.000 1.205 165 A CA 1.049 53.089 52.037 0.006 0.000 0.875 165 A CB -0.312 18.692 19.000 0.008 0.000 0.910 165 A HN 0.355 nan 8.150 nan 0.000 0.501 166 Q N 1.283 121.094 119.800 0.017 0.000 2.103 166 Q HA -0.248 4.093 4.340 0.002 0.000 0.213 166 Q C 0.408 176.413 176.000 0.009 0.000 1.008 166 Q CA 2.354 58.166 55.803 0.015 0.000 0.879 166 Q CB -2.933 25.814 28.738 0.015 0.000 0.946 166 Q HN 0.696 nan 8.270 nan 0.000 0.413 167 P HA -0.045 nan 4.420 nan 0.000 0.217 167 P C 0.914 178.214 177.300 0.000 0.000 1.148 167 P CA 2.127 65.228 63.100 0.002 0.000 0.828 167 P CB -0.166 31.533 31.700 -0.001 0.000 0.783 168 G N -1.426 107.374 108.800 -0.000 0.000 2.731 168 G HA2 -0.079 3.882 3.960 0.002 0.000 0.219 168 G HA3 -0.079 3.882 3.960 0.002 0.000 0.219 168 G C -0.055 174.842 174.900 -0.006 0.000 0.989 168 G CA -0.587 44.512 45.100 -0.002 0.000 0.871 168 G HN 0.305 nan 8.290 nan 0.000 0.591 169 K N 0.157 120.552 120.400 -0.008 0.000 2.127 169 K HA 0.489 4.810 4.320 0.002 0.000 0.240 169 K C 0.190 176.782 176.600 -0.012 0.000 1.024 169 K CA -0.713 55.564 56.287 -0.016 0.000 0.918 169 K CB 1.191 33.676 32.500 -0.025 0.000 1.108 169 K HN 0.057 nan 8.250 nan 0.000 0.485 170 K N 2.198 122.587 120.400 -0.018 0.000 2.338 170 K HA -0.036 4.285 4.320 0.002 0.000 0.290 170 K C -0.281 176.310 176.600 -0.015 0.000 1.069 170 K CA 0.015 56.295 56.287 -0.011 0.000 0.941 170 K CB 0.505 32.995 32.500 -0.017 0.000 1.023 170 K HN 0.381 nan 8.250 nan 0.000 0.477 171 Q N 4.266 124.070 119.800 0.006 0.000 2.283 171 Q HA -0.036 4.305 4.340 0.002 0.000 0.301 171 Q C -0.558 175.441 176.000 -0.001 0.000 1.063 171 Q CA 0.032 55.843 55.803 0.015 0.000 0.952 171 Q CB 0.526 29.299 28.738 0.058 0.000 1.166 171 Q HN 0.592 nan 8.270 nan 0.000 0.381 172 L N 4.637 125.805 121.223 -0.092 0.000 2.456 172 L HA 0.065 4.406 4.340 0.002 0.000 0.272 172 L C 0.125 177.031 176.870 0.059 0.000 1.189 172 L CA -0.107 54.610 54.840 -0.206 0.000 0.846 172 L CB 0.161 41.735 42.059 -0.809 0.000 1.111 172 L HN 0.588 nan 8.230 nan 0.000 0.475 173 L N 3.776 125.062 121.223 0.104 0.000 2.395 173 L HA 0.338 4.679 4.340 0.002 0.000 0.269 173 L C -0.363 176.685 176.870 0.296 0.000 1.133 173 L CA -0.394 54.570 54.840 0.206 0.000 0.812 173 L CB 1.262 43.445 42.059 0.207 0.000 1.125 173 L HN 0.396 nan 8.230 nan 0.000 0.452 174 L N 2.998 124.317 121.223 0.160 0.000 2.404 174 L HA 0.520 4.862 4.340 0.002 0.000 0.272 174 L C -0.247 176.481 176.870 -0.236 0.000 0.980 174 L CA 0.188 55.044 54.840 0.027 0.000 0.836 174 L CB 1.663 43.647 42.059 -0.124 0.000 1.238 174 L HN 0.715 nan 8.230 nan 0.000 0.408 175 S N 3.462 118.959 115.700 -0.339 0.000 2.704 175 S HA 1.047 5.518 4.470 0.002 0.000 0.296 175 S C -0.744 173.703 174.600 -0.255 0.000 1.138 175 S CA -0.272 57.562 58.200 -0.609 0.000 0.875 175 S CB 1.942 64.284 63.200 -1.429 0.000 1.151 175 S HN 1.223 nan 8.310 nan 0.000 0.500 176 A N -0.040 122.679 122.820 -0.168 0.000 2.547 176 A HA 0.852 5.173 4.320 0.002 0.000 0.297 176 A C -0.599 177.041 177.584 0.093 0.000 1.056 176 A CA -0.460 51.577 52.037 0.000 0.000 0.688 176 A CB 1.143 20.127 19.000 -0.026 0.000 1.282 176 A HN 1.789 nan 8.150 nan 0.000 0.400 177 A N 2.212 125.124 122.820 0.155 0.000 2.276 177 A HA 0.690 5.011 4.320 0.002 0.000 0.300 177 A C -0.465 177.161 177.584 0.070 0.000 1.235 177 A CA -0.172 51.971 52.037 0.176 0.000 0.867 177 A CB -0.133 18.985 19.000 0.197 0.000 1.137 177 A HN 0.821 nan 8.150 nan 0.000 0.527 178 L N 1.837 123.101 121.223 0.068 0.000 2.342 178 L HA 0.487 4.829 4.340 0.002 0.000 0.271 178 L C 0.855 177.870 176.870 0.241 0.000 1.008 178 L CA -0.747 54.133 54.840 0.066 0.000 0.818 178 L CB 2.006 43.959 42.059 -0.176 0.000 1.296 178 L HN 0.710 nan 8.230 nan 0.000 0.427 179 S N 0.777 116.746 115.700 0.449 0.000 2.568 179 S HA 0.270 4.741 4.470 0.002 0.000 0.282 179 S C 0.788 175.459 174.600 0.118 0.000 1.338 179 S CA 0.184 58.490 58.200 0.176 0.000 1.045 179 S CB 1.210 64.248 63.200 -0.270 0.000 0.873 179 S HN 0.716 nan 8.310 nan 0.000 0.516 180 A N 3.801 126.626 122.820 0.009 0.000 2.348 180 A HA 0.441 4.762 4.320 0.002 0.000 0.224 180 A C 1.031 178.761 177.584 0.244 0.000 1.227 180 A CA 0.231 52.341 52.037 0.121 0.000 0.885 180 A CB -0.451 18.584 19.000 0.059 0.000 0.933 180 A HN 0.946 nan 8.150 nan 0.000 0.506 181 G N -0.105 108.754 108.800 0.097 0.000 2.364 181 G HA2 0.313 4.274 3.960 0.002 0.000 0.267 181 G HA3 0.313 4.274 3.960 0.002 0.000 0.267 181 G C 0.670 175.625 174.900 0.092 0.000 1.233 181 G CA -0.078 45.104 45.100 0.137 0.000 0.885 181 G HN 0.389 nan 8.290 nan 0.000 0.490 182 K N 2.171 122.653 120.400 0.137 0.000 2.044 182 K HA -0.168 4.153 4.320 0.002 0.000 0.210 182 K C 2.437 179.010 176.600 -0.045 0.000 1.049 182 K CA 1.695 58.003 56.287 0.035 0.000 0.927 182 K CB -0.155 32.151 32.500 -0.323 0.000 0.713 182 K HN 0.362 nan 8.250 nan 0.000 0.443 183 V N 0.957 120.831 119.914 -0.066 0.000 2.252 183 V HA -0.313 3.808 4.120 0.002 0.000 0.249 183 V C 2.282 178.281 176.094 -0.158 0.000 1.056 183 V CA 2.504 64.748 62.300 -0.093 0.000 1.022 183 V CB -0.930 30.854 31.823 -0.065 0.000 0.641 183 V HN 0.494 nan 8.190 nan 0.000 0.445 184 T N 0.273 114.692 114.554 -0.226 0.000 2.746 184 T HA -0.093 4.258 4.350 0.002 0.000 0.267 184 T C 1.829 176.217 174.700 -0.521 0.000 1.039 184 T CA 1.792 63.648 62.100 -0.406 0.000 1.142 184 T CB -0.325 68.214 68.868 -0.549 0.000 0.866 184 T HN 0.360 nan 8.240 nan 0.000 0.444 185 I N 1.467 121.831 120.570 -0.343 0.000 2.208 185 I HA -0.209 3.962 4.170 0.002 0.000 0.245 185 I C 2.272 178.283 176.117 -0.176 0.000 1.097 185 I CA 1.274 62.426 61.300 -0.247 0.000 1.363 185 I CB -0.478 37.559 38.000 0.061 0.000 1.051 185 I HN 0.169 nan 8.210 nan 0.000 0.413 186 D N 0.538 120.883 120.400 -0.092 0.000 2.117 186 D HA -0.132 4.509 4.640 0.002 0.000 0.198 186 D C 2.413 178.642 176.300 -0.118 0.000 0.982 186 D CA 1.908 55.874 54.000 -0.057 0.000 0.828 186 D CB -0.143 40.646 40.800 -0.017 0.000 0.967 186 D HN 0.385 nan 8.370 nan 0.000 0.464 187 S N -0.594 114.997 115.700 -0.183 0.000 2.406 187 S HA 0.018 4.489 4.470 0.002 0.000 0.224 187 S C 1.981 176.435 174.600 -0.242 0.000 1.030 187 S CA 0.763 58.852 58.200 -0.186 0.000 0.958 187 S CB 0.115 63.204 63.200 -0.184 0.000 0.811 187 S HN 0.002 nan 8.310 nan 0.000 0.489 188 S N -0.163 115.291 115.700 -0.409 0.000 2.506 188 S HA 0.399 4.870 4.470 0.002 0.000 0.219 188 S C -0.672 173.774 174.600 -0.256 0.000 1.031 188 S CA -0.347 57.566 58.200 -0.477 0.000 0.911 188 S CB -0.002 62.738 63.200 -0.767 0.000 0.812 188 S HN 0.542 nan 8.310 nan 0.000 0.497 189 Y N 1.598 121.793 120.300 -0.174 0.000 2.409 189 Y HA 0.526 5.077 4.550 0.002 0.000 0.339 189 Y C -0.030 175.842 175.900 -0.048 0.000 1.033 189 Y CA -2.476 55.575 58.100 -0.083 0.000 1.094 189 Y CB 0.525 38.942 38.460 -0.072 0.000 1.210 189 Y HN -0.060 nan 8.280 nan 0.000 0.456 190 D N 3.817 124.322 120.400 0.174 0.000 2.736 190 D HA 0.157 4.798 4.640 0.002 0.000 0.293 190 D C 1.153 177.475 176.300 0.037 0.000 1.241 190 D CA -0.026 54.013 54.000 0.066 0.000 0.965 190 D CB 0.210 41.039 40.800 0.048 0.000 0.992 190 D HN 0.403 nan 8.370 nan 0.000 0.510 191 I N 1.484 122.069 120.570 0.025 0.000 2.141 191 I HA -0.388 3.783 4.170 0.002 0.000 0.243 191 I C 2.426 178.511 176.117 -0.052 0.000 1.035 191 I CA 1.513 62.798 61.300 -0.026 0.000 1.302 191 I CB -1.569 36.390 38.000 -0.068 0.000 1.006 191 I HN 0.283 nan 8.210 nan 0.000 0.413 192 A N 0.303 123.089 122.820 -0.058 0.000 1.873 192 A HA -0.287 4.034 4.320 0.002 0.000 0.218 192 A C 2.376 179.912 177.584 -0.079 0.000 1.193 192 A CA 2.460 54.458 52.037 -0.066 0.000 0.629 192 A CB -0.618 18.348 19.000 -0.056 0.000 0.826 192 A HN 0.294 nan 8.150 nan 0.000 0.447 193 K N 0.154 120.519 120.400 -0.059 0.000 1.985 193 K HA -0.115 4.206 4.320 0.002 0.000 0.210 193 K C 1.870 178.407 176.600 -0.105 0.000 1.047 193 K CA 1.859 58.108 56.287 -0.064 0.000 0.932 193 K CB -0.656 31.842 32.500 -0.003 0.000 0.716 193 K HN 0.710 nan 8.250 nan 0.000 0.439 194 I N -2.037 118.501 120.570 -0.053 0.000 2.454 194 I HA -0.163 4.008 4.170 0.002 0.000 0.254 194 I C 1.550 177.595 176.117 -0.121 0.000 1.156 194 I CA 1.398 62.660 61.300 -0.064 0.000 1.433 194 I CB -0.353 37.586 38.000 -0.101 0.000 1.082 194 I HN -0.103 nan 8.210 nan 0.000 0.432 195 S N 0.909 116.537 115.700 -0.120 0.000 2.442 195 S HA -0.171 4.300 4.470 0.002 0.000 0.236 195 S C 1.921 176.435 174.600 -0.144 0.000 1.007 195 S CA 1.411 59.547 58.200 -0.107 0.000 0.965 195 S CB -0.286 62.865 63.200 -0.082 0.000 0.773 195 S HN 0.628 nan 8.310 nan 0.000 0.504 196 Q N 0.117 119.760 119.800 -0.260 0.000 2.016 196 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 196 Q C 1.895 177.705 176.000 -0.316 0.000 0.978 196 Q CA 1.207 56.803 55.803 -0.345 0.000 0.833 196 Q CB -0.247 28.155 28.738 -0.560 0.000 0.895 196 Q HN 0.644 nan 8.270 nan 0.000 0.427 197 H N 0.065 119.086 119.070 -0.082 0.000 2.428 197 H HA 0.074 4.631 4.556 0.002 0.000 0.296 197 H C 0.758 176.017 175.328 -0.116 0.000 1.062 197 H CA 0.477 56.463 56.048 -0.103 0.000 1.350 197 H CB -0.178 29.501 29.762 -0.138 0.000 1.403 197 H HN 0.142 nan 8.280 nan 0.000 0.533 198 L N 1.781 122.982 121.223 -0.036 0.000 2.439 198 L HA -0.005 4.336 4.340 0.002 0.000 0.269 198 L C 1.273 178.117 176.870 -0.044 0.000 1.179 198 L CA -0.191 54.598 54.840 -0.085 0.000 0.828 198 L CB 0.764 42.753 42.059 -0.117 0.000 1.106 198 L HN 0.033 nan 8.230 nan 0.000 0.467 199 D N 1.388 121.756 120.400 -0.053 0.000 2.271 199 D HA 0.059 4.700 4.640 0.002 0.000 0.206 199 D C -0.209 176.198 176.300 0.178 0.000 0.967 199 D CA 1.098 55.135 54.000 0.060 0.000 0.867 199 D CB 0.420 41.284 40.800 0.107 0.000 0.960 199 D HN 0.328 nan 8.370 nan 0.000 0.509 200 F N -0.898 119.059 119.950 0.011 0.000 2.725 200 F HA 0.480 5.008 4.527 0.002 0.000 0.309 200 F C -2.076 173.730 175.800 0.009 0.000 1.132 200 F CA -1.422 56.578 58.000 0.001 0.000 0.957 200 F CB 0.676 39.662 39.000 -0.023 0.000 1.286 200 F HN -0.359 nan 8.300 nan 0.000 0.440 201 I N 2.224 122.991 120.570 0.328 0.000 2.465 201 I HA 0.452 4.623 4.170 0.002 0.000 0.291 201 I C -0.574 175.731 176.117 0.312 0.000 1.014 201 I CA -0.883 60.540 61.300 0.205 0.000 1.093 201 I CB 2.257 40.304 38.000 0.080 0.000 1.267 201 I HN 0.659 nan 8.210 nan 0.000 0.431 202 S N 6.592 122.479 115.700 0.312 0.000 2.448 202 S HA 0.437 4.908 4.470 0.002 0.000 0.320 202 S C -0.251 174.478 174.600 0.215 0.000 1.071 202 S CA -0.412 57.982 58.200 0.322 0.000 1.113 202 S CB 0.607 64.094 63.200 0.477 0.000 0.972 202 S HN 0.447 nan 8.310 nan 0.000 0.465 203 I N 4.819 125.488 120.570 0.165 0.000 2.322 203 I HA 0.236 4.407 4.170 0.002 0.000 0.292 203 I C 0.124 176.267 176.117 0.042 0.000 1.060 203 I CA -0.609 60.755 61.300 0.107 0.000 1.309 203 I CB 0.398 38.464 38.000 0.110 0.000 1.415 203 I HN 0.627 nan 8.210 nan 0.000 0.492 204 M N 7.403 126.961 119.600 -0.071 0.000 3.445 204 M HA 0.049 4.530 4.480 0.002 0.000 0.224 204 M C 0.529 176.357 176.300 -0.786 0.000 1.551 204 M CA 0.031 55.044 55.300 -0.477 0.000 1.671 204 M CB -1.022 31.333 32.600 -0.409 0.000 1.159 204 M HN 0.567 nan 8.290 nan 0.000 0.547 205 T N 0.254 114.554 114.554 -0.424 0.000 4.475 205 T HA 0.315 4.666 4.350 0.002 0.000 0.254 205 T C -0.523 174.070 174.700 -0.179 0.000 1.160 205 T CA -0.282 61.702 62.100 -0.195 0.000 1.091 205 T CB -1.057 67.920 68.868 0.182 0.000 1.377 205 T HN 0.560 nan 8.240 nan 0.000 1.057 206 Y N -2.679 117.376 120.300 -0.408 0.000 2.895 206 Y HA 0.525 5.076 4.550 0.002 0.000 0.339 206 Y C -0.412 175.337 175.900 -0.251 0.000 1.363 206 Y CA -1.829 56.152 58.100 -0.198 0.000 1.085 206 Y CB -0.091 38.426 38.460 0.096 0.000 1.500 206 Y HN 0.143 nan 8.280 nan 0.000 0.442 207 D N -0.321 120.421 120.400 0.569 0.000 2.870 207 D HA -0.188 4.453 4.640 0.002 0.000 0.228 207 D C 0.085 176.491 176.300 0.176 0.000 1.147 207 D CA 1.068 55.276 54.000 0.346 0.000 0.757 207 D CB -1.329 39.624 40.800 0.255 0.000 1.091 207 D HN 0.551 nan 8.370 nan 0.000 0.429 208 F N -0.579 119.576 119.950 0.341 0.000 2.615 208 F HA 0.061 4.589 4.527 0.001 0.000 0.297 208 F C 1.383 177.336 175.800 0.254 0.000 1.124 208 F CA 0.484 58.631 58.000 0.244 0.000 1.451 208 F CB 0.164 39.281 39.000 0.195 0.000 1.103 208 F HN 0.080 nan 8.300 nan 0.000 0.569 209 H N -0.451 118.822 119.070 0.338 0.000 2.887 209 H HA 0.508 5.066 4.556 0.002 0.000 0.300 209 H C 0.308 175.716 175.328 0.135 0.000 1.038 209 H CA -0.718 55.428 56.048 0.164 0.000 1.352 209 H CB 0.377 30.247 29.762 0.180 0.000 1.473 209 H HN 0.086 nan 8.280 nan 0.000 0.503 210 G N 1.913 110.572 108.800 -0.234 0.000 2.483 210 G HA2 0.346 4.307 3.960 0.002 0.000 0.248 210 G HA3 0.346 4.307 3.960 0.002 0.000 0.248 210 G C 0.890 175.628 174.900 -0.270 0.000 1.248 210 G CA -0.032 44.979 45.100 -0.149 0.000 0.838 210 G HN 0.801 nan 8.290 nan 0.000 0.566 211 A N 1.867 124.778 122.820 0.152 0.000 2.216 211 A HA -0.002 4.319 4.320 0.002 0.000 0.214 211 A C 1.802 179.402 177.584 0.027 0.000 1.160 211 A CA 1.266 53.472 52.037 0.281 0.000 0.725 211 A CB -0.559 18.655 19.000 0.356 0.000 0.784 211 A HN 0.945 nan 8.150 nan 0.000 0.472 212 W N 0.256 121.557 121.300 0.002 0.000 2.467 212 W HA -0.067 4.595 4.660 0.003 0.000 0.275 212 W C 1.188 177.650 176.519 -0.095 0.000 1.239 212 W CA 0.570 57.892 57.345 -0.038 0.000 1.266 212 W CB -0.636 28.803 29.460 -0.035 0.000 1.112 212 W HN 0.279 nan 8.180 nan 0.000 0.576 213 R N 1.358 121.197 120.500 -1.102 0.000 2.355 213 R HA -0.014 4.327 4.340 0.002 0.000 0.219 213 R C 2.029 178.051 176.300 -0.462 0.000 1.107 213 R CA 1.107 56.553 56.100 -1.090 0.000 1.021 213 R CB -0.985 28.424 30.300 -1.484 0.000 0.852 213 R HN 0.415 nan 8.270 nan 0.000 0.475 214 G N 1.259 109.875 108.800 -0.307 0.000 2.175 214 G HA2 -0.342 3.619 3.960 0.002 0.000 0.265 214 G HA3 -0.342 3.619 3.960 0.002 0.000 0.265 214 G C 0.269 175.008 174.900 -0.268 0.000 0.979 214 G CA 1.041 46.020 45.100 -0.201 0.000 0.663 214 G HN 0.529 nan 8.290 nan 0.000 0.533 215 T N -2.465 111.863 114.554 -0.376 0.000 2.896 215 T HA 0.708 5.059 4.350 0.002 0.000 0.297 215 T C 0.067 174.356 174.700 -0.686 0.000 1.108 215 T CA 0.281 62.129 62.100 -0.420 0.000 1.004 215 T CB 1.790 70.478 68.868 -0.300 0.000 1.159 215 T HN 1.188 nan 8.240 nan 0.000 0.499 216 T N -1.001 112.987 114.554 -0.944 0.000 2.898 216 T HA 0.621 4.972 4.350 0.002 0.000 0.301 216 T C 0.516 174.451 174.700 -1.276 0.000 1.049 216 T CA -0.188 60.981 62.100 -1.552 0.000 1.095 216 T CB 0.506 68.101 68.868 -2.121 0.000 0.976 216 T HN 1.527 nan 8.240 nan 0.000 0.539 217 G N 0.602 108.678 108.800 -1.207 0.000 2.658 217 G HA2 0.334 4.295 3.960 0.002 0.000 0.301 217 G HA3 0.334 4.295 3.960 0.002 0.000 0.301 217 G C -1.347 173.510 174.900 -0.072 0.000 1.481 217 G CA -0.874 43.637 45.100 -0.980 0.000 0.931 217 G HN 1.002 nan 8.290 nan 0.000 0.573 218 H N 1.018 120.160 119.070 0.119 0.000 2.803 218 H HA 0.085 4.642 4.556 0.001 0.000 0.330 218 H C 1.485 176.973 175.328 0.266 0.000 1.057 218 H CA 0.776 57.001 56.048 0.296 0.000 1.458 218 H CB 1.087 30.959 29.762 0.183 0.000 1.470 218 H HN 0.828 nan 8.280 nan 0.000 0.560 219 H N 1.353 120.585 119.070 0.270 0.000 2.551 219 H HA 0.138 4.695 4.556 0.002 0.000 0.266 219 H C 0.215 175.850 175.328 0.512 0.000 0.977 219 H CA 0.421 56.697 56.048 0.380 0.000 1.163 219 H CB 0.586 30.492 29.762 0.240 0.000 1.381 219 H HN 0.246 nan 8.280 nan 0.000 0.581 220 S N 1.809 117.588 115.700 0.131 0.000 2.407 220 S HA 0.259 4.730 4.470 0.002 0.000 0.166 220 S C -2.969 171.670 174.600 0.065 0.000 1.445 220 S CA -1.212 57.068 58.200 0.132 0.000 1.260 220 S CB 0.206 63.273 63.200 -0.221 0.000 1.401 220 S HN 0.265 nan 8.310 nan 0.000 0.379 221 P HA 0.200 nan 4.420 nan 0.000 0.277 221 P C 0.823 177.974 177.300 -0.248 0.000 1.240 221 P CA -0.621 62.344 63.100 -0.226 0.000 0.798 221 P CB 1.215 32.829 31.700 -0.142 0.000 0.979 222 L N 2.545 123.568 121.223 -0.333 0.000 2.023 222 L HA 0.176 4.517 4.340 0.002 0.000 0.205 222 L C 0.589 176.981 176.870 -0.796 0.000 1.073 222 L CA 1.846 56.323 54.840 -0.604 0.000 0.745 222 L CB -0.855 40.819 42.059 -0.641 0.000 0.900 222 L HN 0.250 nan 8.230 nan 0.000 0.435 223 F N -1.870 117.959 119.950 -0.202 0.000 2.613 223 F HA 0.411 4.939 4.527 0.001 0.000 0.342 223 F C 1.708 177.427 175.800 -0.136 0.000 1.066 223 F CA -0.656 57.254 58.000 -0.151 0.000 1.002 223 F CB 0.572 39.513 39.000 -0.099 0.000 1.319 223 F HN -0.255 nan 8.300 nan 0.000 0.495 224 R N 0.660 121.227 120.500 0.110 0.000 2.081 224 R HA 0.193 4.534 4.340 0.002 0.000 0.235 224 R C 0.843 177.140 176.300 -0.004 0.000 1.131 224 R CA 1.368 57.465 56.100 -0.005 0.000 0.960 224 R CB -0.540 29.745 30.300 -0.025 0.000 0.856 224 R HN 1.007 nan 8.270 nan 0.000 0.436 225 G N 0.107 108.924 108.800 0.027 0.000 2.632 225 G HA2 -0.365 3.596 3.960 0.002 0.000 0.224 225 G HA3 -0.365 3.596 3.960 0.002 0.000 0.224 225 G C -1.019 173.866 174.900 -0.024 0.000 1.341 225 G CA 0.062 45.163 45.100 0.002 0.000 0.880 225 G HN 0.547 nan 8.290 nan 0.000 0.566 226 Q N 0.277 120.062 119.800 -0.024 0.000 2.520 226 Q HA -0.018 4.323 4.340 0.002 0.000 0.320 226 Q C 1.506 177.478 176.000 -0.047 0.000 1.104 226 Q CA 0.954 56.738 55.803 -0.033 0.000 1.062 226 Q CB 0.177 28.899 28.738 -0.027 0.000 1.005 226 Q HN 0.600 nan 8.270 nan 0.000 0.390 227 E N 3.455 123.625 120.200 -0.050 0.000 2.265 227 E HA -0.243 4.108 4.350 0.002 0.000 0.196 227 E C 0.601 177.161 176.600 -0.067 0.000 0.996 227 E CA 1.052 57.415 56.400 -0.062 0.000 0.832 227 E CB 0.328 29.995 29.700 -0.055 0.000 0.756 227 E HN 0.726 nan 8.360 nan 0.000 0.491 228 D N -0.264 120.102 120.400 -0.057 0.000 2.123 228 D HA -0.045 4.597 4.640 0.002 0.000 0.200 228 D C 0.966 177.226 176.300 -0.066 0.000 0.976 228 D CA 1.209 55.175 54.000 -0.057 0.000 0.831 228 D CB 0.115 40.887 40.800 -0.046 0.000 0.974 228 D HN 0.167 nan 8.370 nan 0.000 0.469 229 A N 0.138 122.917 122.820 -0.068 0.000 2.507 229 A HA 0.286 4.607 4.320 0.002 0.000 0.270 229 A C 0.495 178.023 177.584 -0.094 0.000 1.318 229 A CA -0.143 51.846 52.037 -0.081 0.000 0.924 229 A CB -0.160 18.793 19.000 -0.078 0.000 1.061 229 A HN 0.156 nan 8.150 nan 0.000 0.516 230 S N -0.509 115.134 115.700 -0.096 0.000 2.541 230 S HA 0.579 5.050 4.470 0.002 0.000 0.283 230 S C -1.667 172.867 174.600 -0.110 0.000 1.196 230 S CA -0.948 57.188 58.200 -0.106 0.000 1.062 230 S CB 1.372 64.501 63.200 -0.119 0.000 1.009 230 S HN 0.099 nan 8.310 nan 0.000 0.502 231 P HA 0.156 nan 4.420 nan 0.000 0.213 231 P C -0.074 177.147 177.300 -0.132 0.000 1.176 231 P CA 0.760 63.806 63.100 -0.090 0.000 0.894 231 P CB 0.014 31.683 31.700 -0.053 0.000 0.771 232 D N -1.781 118.530 120.400 -0.149 0.000 2.332 232 D HA 0.389 5.030 4.640 0.002 0.000 0.252 232 D C 0.891 176.950 176.300 -0.402 0.000 1.050 232 D CA -0.241 53.599 54.000 -0.266 0.000 0.970 232 D CB 1.265 41.971 40.800 -0.156 0.000 1.141 232 D HN -0.206 nan 8.370 nan 0.000 0.485 233 R N 0.942 120.986 120.500 -0.760 0.000 2.334 233 R HA 0.127 4.468 4.340 0.002 0.000 0.212 233 R C 1.190 177.017 176.300 -0.789 0.000 0.897 233 R CA 0.582 56.232 56.100 -0.750 0.000 1.056 233 R CB -0.658 29.127 30.300 -0.858 0.000 1.046 233 R HN 0.445 nan 8.270 nan 0.000 0.513 234 F N -0.619 119.033 119.950 -0.498 0.000 2.727 234 F HA 0.326 4.855 4.527 0.002 0.000 0.302 234 F C 1.019 176.601 175.800 -0.364 0.000 1.107 234 F CA -0.707 56.854 58.000 -0.732 0.000 1.277 234 F CB 0.200 38.794 39.000 -0.678 0.000 1.079 234 F HN -0.069 nan 8.300 nan 0.000 0.594 235 S N 2.316 117.922 115.700 -0.156 0.000 4.175 235 S HA 0.225 4.696 4.470 0.002 0.000 0.193 235 S C -0.274 173.795 174.600 -0.886 0.000 1.373 235 S CA -0.260 57.774 58.200 -0.276 0.000 0.908 235 S CB -1.599 61.635 63.200 0.055 0.000 1.547 235 S HN 0.575 nan 8.310 nan 0.000 0.440 236 N N -2.288 115.628 118.700 -1.306 0.000 2.859 236 N HA 0.279 5.020 4.740 0.002 0.000 0.250 236 N C 0.389 175.426 175.510 -0.788 0.000 1.341 236 N CA -0.862 51.538 53.050 -1.084 0.000 0.881 236 N CB 0.166 38.404 38.487 -0.416 0.000 1.516 236 N HN -0.169 nan 8.380 nan 0.000 0.503 237 T N -0.531 113.804 114.554 -0.364 0.000 2.622 237 T HA -0.233 4.118 4.350 0.002 0.000 0.266 237 T C 0.999 175.605 174.700 -0.158 0.000 1.047 237 T CA 2.129 64.179 62.100 -0.083 0.000 1.159 237 T CB -0.729 68.047 68.868 -0.152 0.000 0.863 237 T HN 0.807 nan 8.240 nan 0.000 0.422 238 D N -0.121 120.049 120.400 -0.383 0.000 2.154 238 D HA -0.213 4.428 4.640 0.002 0.000 0.190 238 D C 1.864 178.189 176.300 0.043 0.000 1.003 238 D CA 1.519 55.362 54.000 -0.262 0.000 0.849 238 D CB -0.409 40.222 40.800 -0.282 0.000 0.942 238 D HN 0.502 nan 8.370 nan 0.000 0.446 239 Y N 0.644 120.930 120.300 -0.023 0.000 2.097 239 Y HA -0.209 4.342 4.550 0.001 0.000 0.282 239 Y C 2.265 178.241 175.900 0.126 0.000 1.152 239 Y CA 2.373 60.508 58.100 0.060 0.000 1.136 239 Y CB -0.881 37.602 38.460 0.038 0.000 0.975 239 Y HN 0.068 nan 8.280 nan 0.000 0.498 240 A N -0.373 122.526 122.820 0.132 0.000 1.865 240 A HA -0.205 4.116 4.320 0.002 0.000 0.217 240 A C 2.371 180.004 177.584 0.082 0.000 1.191 240 A CA 2.404 54.541 52.037 0.166 0.000 0.623 240 A CB -1.470 17.734 19.000 0.340 0.000 0.826 240 A HN 0.367 nan 8.150 nan 0.000 0.444 241 V N -0.036 119.941 119.914 0.105 0.000 2.231 241 V HA -0.259 3.862 4.120 0.002 0.000 0.248 241 V C 2.859 178.991 176.094 0.062 0.000 1.054 241 V CA 2.291 64.661 62.300 0.118 0.000 1.015 241 V CB -1.632 30.329 31.823 0.229 0.000 0.638 241 V HN 0.634 nan 8.190 nan 0.000 0.444 242 G N -1.842 106.986 108.800 0.047 0.000 2.440 242 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 242 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 242 G C 1.563 176.448 174.900 -0.026 0.000 1.154 242 G CA 1.177 46.283 45.100 0.011 0.000 0.767 242 G HN 0.514 nan 8.290 nan 0.000 0.552 243 Y N 0.672 120.769 120.300 -0.338 0.000 2.128 243 Y HA -0.051 4.500 4.550 0.002 0.000 0.284 243 Y C 2.785 178.598 175.900 -0.145 0.000 1.154 243 Y CA 1.768 59.664 58.100 -0.341 0.000 1.149 243 Y CB -0.448 37.684 38.460 -0.547 0.000 0.976 243 Y HN 0.226 nan 8.280 nan 0.000 0.505 244 M N -0.871 118.670 119.600 -0.098 0.000 2.086 244 M HA -0.204 4.277 4.480 0.002 0.000 0.261 244 M C 2.147 178.383 176.300 -0.106 0.000 1.067 244 M CA 1.662 56.879 55.300 -0.140 0.000 1.116 244 M CB -0.353 32.230 32.600 -0.028 0.000 1.348 244 M HN 0.323 nan 8.290 nan 0.000 0.407 245 L N -0.602 120.592 121.223 -0.048 0.000 2.013 245 L HA -0.290 4.051 4.340 0.002 0.000 0.212 245 L C 2.584 179.424 176.870 -0.050 0.000 1.073 245 L CA 1.589 56.409 54.840 -0.033 0.000 0.753 245 L CB -0.634 41.419 42.059 -0.009 0.000 0.890 245 L HN 0.299 nan 8.230 nan 0.000 0.432 246 R N -0.146 120.322 120.500 -0.053 0.000 2.081 246 R HA -0.133 4.208 4.340 0.002 0.000 0.235 246 R C 2.126 178.370 176.300 -0.094 0.000 1.131 246 R CA 1.162 57.234 56.100 -0.046 0.000 0.960 246 R CB -0.324 29.980 30.300 0.007 0.000 0.856 246 R HN 0.335 nan 8.270 nan 0.000 0.436 247 L N -0.463 120.645 121.223 -0.192 0.000 2.633 247 L HA -0.003 4.338 4.340 0.002 0.000 0.235 247 L C 1.136 177.932 176.870 -0.124 0.000 1.163 247 L CA 0.811 55.525 54.840 -0.210 0.000 0.859 247 L CB 0.016 41.860 42.059 -0.359 0.000 0.973 247 L HN 0.586 nan 8.230 nan 0.000 0.451 248 G N -0.853 107.892 108.800 -0.092 0.000 2.192 248 G HA2 -0.168 3.793 3.960 0.002 0.000 0.193 248 G HA3 -0.168 3.793 3.960 0.002 0.000 0.193 248 G C 0.265 175.129 174.900 -0.060 0.000 0.999 248 G CA -0.218 44.842 45.100 -0.067 0.000 0.659 248 G HN 0.406 nan 8.290 nan 0.000 0.503 249 A N 1.120 123.904 122.820 -0.060 0.000 2.347 249 A HA 0.699 5.020 4.320 0.002 0.000 0.287 249 A C -1.830 175.741 177.584 -0.023 0.000 1.199 249 A CA -1.013 51.000 52.037 -0.040 0.000 0.851 249 A CB 0.262 19.242 19.000 -0.033 0.000 1.118 249 A HN 0.120 nan 8.150 nan 0.000 0.525 250 P HA 0.174 nan 4.420 nan 0.000 0.268 250 P C 0.901 178.208 177.300 0.012 0.000 1.204 250 P CA 0.423 63.520 63.100 -0.005 0.000 0.768 250 P CB 1.118 32.814 31.700 -0.005 0.000 0.842 251 A N 3.262 126.090 122.820 0.013 0.000 1.940 251 A HA -0.194 4.127 4.320 0.002 0.000 0.219 251 A C 2.075 179.684 177.584 0.042 0.000 1.176 251 A CA 2.234 54.285 52.037 0.024 0.000 0.631 251 A CB -1.567 17.443 19.000 0.016 0.000 0.814 251 A HN 0.596 nan 8.150 nan 0.000 0.446 252 S N -0.740 114.983 115.700 0.039 0.000 2.474 252 S HA -0.051 4.420 4.470 0.002 0.000 0.235 252 S C 1.402 176.039 174.600 0.061 0.000 0.997 252 S CA 1.373 59.603 58.200 0.049 0.000 0.949 252 S CB -0.175 63.045 63.200 0.033 0.000 0.766 252 S HN 0.603 nan 8.310 nan 0.000 0.517 253 K N 0.020 120.457 120.400 0.063 0.000 2.373 253 K HA 0.354 4.675 4.320 0.002 0.000 0.202 253 K C -0.790 175.879 176.600 0.114 0.000 1.025 253 K CA -0.242 56.102 56.287 0.095 0.000 1.115 253 K CB 0.380 32.922 32.500 0.070 0.000 0.858 253 K HN 0.247 nan 8.250 nan 0.000 0.525 254 L N 1.562 122.836 121.223 0.085 0.000 2.287 254 L HA 0.301 4.642 4.340 0.002 0.000 0.287 254 L C -0.980 175.939 176.870 0.081 0.000 1.022 254 L CA -0.704 54.189 54.840 0.089 0.000 0.814 254 L CB 1.551 43.648 42.059 0.065 0.000 1.217 254 L HN -0.257 nan 8.230 nan 0.000 0.420 255 V N 5.987 125.963 119.914 0.103 0.000 2.398 255 V HA 0.422 4.543 4.120 0.002 0.000 0.286 255 V C 0.262 176.425 176.094 0.116 0.000 1.026 255 V CA -0.557 61.785 62.300 0.069 0.000 0.868 255 V CB 1.478 33.311 31.823 0.016 0.000 0.982 255 V HN 0.830 nan 8.190 nan 0.000 0.443 256 M N 4.167 123.828 119.600 0.102 0.000 2.108 256 M HA 0.526 5.007 4.480 0.002 0.000 0.354 256 M C 0.644 177.047 176.300 0.172 0.000 1.229 256 M CA -0.185 55.196 55.300 0.134 0.000 1.081 256 M CB 0.579 33.255 32.600 0.127 0.000 1.606 256 M HN 0.840 nan 8.290 nan 0.000 0.467 257 G N 6.094 115.028 108.800 0.223 0.000 2.406 257 G HA2 0.510 4.471 3.960 0.002 0.000 0.251 257 G HA3 0.510 4.471 3.960 0.002 0.000 0.251 257 G C -0.747 174.369 174.900 0.361 0.000 1.271 257 G CA -0.527 44.782 45.100 0.349 0.000 0.859 257 G HN 0.805 nan 8.290 nan 0.000 0.540 258 I N 3.946 124.724 120.570 0.347 0.000 2.498 258 I HA 0.334 4.506 4.170 0.002 0.000 0.290 258 I C -2.210 174.036 176.117 0.215 0.000 1.032 258 I CA -2.291 59.151 61.300 0.238 0.000 1.073 258 I CB 3.320 41.401 38.000 0.136 0.000 1.251 258 I HN 0.325 nan 8.210 nan 0.000 0.426 259 P HA 0.198 nan 4.420 nan 0.000 0.288 259 P C 0.103 177.394 177.300 -0.015 0.000 1.267 259 P CA -0.372 62.670 63.100 -0.098 0.000 0.815 259 P CB 1.488 32.810 31.700 -0.630 0.000 0.989 260 T N -0.424 114.229 114.554 0.166 0.000 3.186 260 T HA 0.365 4.716 4.350 0.002 0.000 0.257 260 T C 0.273 175.134 174.700 0.268 0.000 1.029 260 T CA -0.327 61.873 62.100 0.166 0.000 0.916 260 T CB -1.080 67.906 68.868 0.196 0.000 1.041 260 T HN 0.395 nan 8.240 nan 0.000 0.562 261 F N -1.061 118.965 119.950 0.128 0.000 2.620 261 F HA 0.914 5.442 4.527 0.002 0.000 0.320 261 F C -0.168 175.714 175.800 0.135 0.000 1.069 261 F CA -1.801 56.242 58.000 0.071 0.000 0.953 261 F CB 1.041 40.037 39.000 -0.007 0.000 1.322 261 F HN 0.071 nan 8.300 nan 0.000 0.479 262 G N 0.828 109.671 108.800 0.072 0.000 2.537 262 G HA2 0.623 4.584 3.960 0.002 0.000 0.308 262 G HA3 0.623 4.584 3.960 0.002 0.000 0.308 262 G C -1.508 173.317 174.900 -0.124 0.000 1.237 262 G CA -1.279 43.818 45.100 -0.005 0.000 0.968 262 G HN 0.578 nan 8.290 nan 0.000 0.481 263 R N 0.346 120.692 120.500 -0.258 0.000 2.346 263 R HA 0.534 4.875 4.340 0.002 0.000 0.311 263 R C 0.151 176.191 176.300 -0.433 0.000 0.983 263 R CA -0.402 55.495 56.100 -0.337 0.000 0.880 263 R CB 1.426 31.523 30.300 -0.338 0.000 1.100 263 R HN 0.709 nan 8.270 nan 0.000 0.453 264 S N 1.878 117.254 115.700 -0.541 0.000 2.681 264 S HA 0.822 5.293 4.470 0.002 0.000 0.299 264 S C -0.530 173.566 174.600 -0.839 0.000 1.113 264 S CA -0.605 57.276 58.200 -0.531 0.000 1.013 264 S CB 1.330 64.353 63.200 -0.295 0.000 1.076 264 S HN 0.340 nan 8.310 nan 0.000 0.534 265 F N -0.857 119.174 119.950 0.136 0.000 2.626 265 F HA 0.520 5.047 4.527 0.001 0.000 0.311 265 F C 0.028 175.889 175.800 0.101 0.000 1.088 265 F CA -0.794 57.257 58.000 0.086 0.000 0.949 265 F CB 2.064 41.078 39.000 0.024 0.000 1.322 265 F HN 0.502 nan 8.300 nan 0.000 0.461 266 T N 3.472 118.180 114.554 0.257 0.000 2.770 266 T HA 0.520 4.871 4.350 0.002 0.000 0.297 266 T C -0.021 174.766 174.700 0.144 0.000 0.997 266 T CA -0.516 61.691 62.100 0.178 0.000 0.949 266 T CB 0.185 69.125 68.868 0.121 0.000 0.941 266 T HN 0.305 nan 8.240 nan 0.000 0.457 267 L N 2.159 123.474 121.223 0.154 0.000 2.483 267 L HA 0.276 4.617 4.340 0.002 0.000 0.276 267 L C 1.367 178.271 176.870 0.057 0.000 1.213 267 L CA -0.271 54.623 54.840 0.090 0.000 0.843 267 L CB 0.299 42.441 42.059 0.137 0.000 1.107 267 L HN 0.740 nan 8.230 nan 0.000 0.487 268 A N 1.208 124.038 122.820 0.016 0.000 2.382 268 A HA 0.288 4.609 4.320 0.002 0.000 0.228 268 A C 0.688 178.279 177.584 0.013 0.000 1.217 268 A CA 0.562 52.607 52.037 0.013 0.000 0.923 268 A CB 0.164 19.159 19.000 -0.008 0.000 0.979 268 A HN 0.759 nan 8.150 nan 0.000 0.515 269 S N -1.616 114.094 115.700 0.016 0.000 2.880 269 S HA 0.388 4.859 4.470 0.002 0.000 0.308 269 S C 0.766 175.389 174.600 0.038 0.000 1.195 269 S CA 0.512 58.723 58.200 0.018 0.000 0.866 269 S CB 0.511 63.711 63.200 -0.001 0.000 1.254 269 S HN 0.675 nan 8.310 nan 0.000 0.571 270 S N -0.741 114.980 115.700 0.035 0.000 2.603 270 S HA 0.213 4.684 4.470 0.002 0.000 0.220 270 S C 0.115 174.750 174.600 0.059 0.000 0.967 270 S CA -0.162 58.069 58.200 0.052 0.000 0.920 270 S CB -0.720 62.505 63.200 0.042 0.000 0.773 270 S HN 0.675 nan 8.310 nan 0.000 0.529 271 E N 2.037 122.259 120.200 0.037 0.000 2.259 271 E HA 0.260 4.611 4.350 0.002 0.000 0.281 271 E C 0.522 177.160 176.600 0.063 0.000 1.037 271 E CA 0.181 56.599 56.400 0.029 0.000 0.854 271 E CB 0.952 30.641 29.700 -0.018 0.000 1.051 271 E HN 0.518 nan 8.360 nan 0.000 0.409 272 T N -0.572 114.056 114.554 0.123 0.000 3.091 272 T HA 0.282 4.633 4.350 0.002 0.000 0.277 272 T C 0.702 175.611 174.700 0.348 0.000 0.996 272 T CA -0.382 61.887 62.100 0.282 0.000 0.897 272 T CB 0.526 69.609 68.868 0.359 0.000 1.109 272 T HN 0.361 nan 8.240 nan 0.000 0.534 273 G N 1.081 109.951 108.800 0.116 0.000 2.543 273 G HA2 0.537 4.498 3.960 0.002 0.000 0.290 273 G HA3 0.537 4.498 3.960 0.002 0.000 0.290 273 G C -0.397 174.424 174.900 -0.132 0.000 1.310 273 G CA -0.664 44.474 45.100 0.064 0.000 1.025 273 G HN 0.302 nan 8.290 nan 0.000 0.502 274 V N 0.619 120.453 119.914 -0.134 0.000 2.599 274 V HA 0.384 4.505 4.120 0.002 0.000 0.300 274 V C 1.609 177.523 176.094 -0.301 0.000 1.034 274 V CA 1.825 63.977 62.300 -0.247 0.000 1.115 274 V CB 0.451 32.215 31.823 -0.098 0.000 0.934 274 V HN 1.829 nan 8.190 nan 0.000 0.485 275 G N 3.476 112.006 108.800 -0.451 0.000 2.159 275 G HA2 -0.114 3.847 3.960 0.002 0.000 0.256 275 G HA3 -0.114 3.847 3.960 0.002 0.000 0.256 275 G C 0.400 175.104 174.900 -0.326 0.000 0.977 275 G CA 0.214 45.102 45.100 -0.352 0.000 0.652 275 G HN 1.503 nan 8.290 nan 0.000 0.531 276 A N 0.418 123.005 122.820 -0.389 0.000 2.366 276 A HA 0.683 5.004 4.320 0.002 0.000 0.249 276 A C -1.631 175.770 177.584 -0.306 0.000 1.084 276 A CA -0.690 51.172 52.037 -0.291 0.000 0.794 276 A CB 0.262 19.108 19.000 -0.256 0.000 1.034 276 A HN 0.183 nan 8.150 nan 0.000 0.491 277 P HA 0.326 nan 4.420 nan 0.000 0.271 277 P C -0.582 176.624 177.300 -0.156 0.000 1.216 277 P CA 0.328 63.331 63.100 -0.162 0.000 0.771 277 P CB 0.376 32.018 31.700 -0.096 0.000 0.864 278 I N -1.046 119.434 120.570 -0.151 0.000 2.892 278 I HA 0.562 4.733 4.170 0.002 0.000 0.306 278 I C 0.507 176.605 176.117 -0.032 0.000 1.078 278 I CA -0.825 60.421 61.300 -0.090 0.000 1.032 278 I CB 2.600 40.524 38.000 -0.126 0.000 1.229 278 I HN 0.175 nan 8.210 nan 0.000 0.435 279 S N 1.468 117.178 115.700 0.017 0.000 2.540 279 S HA 0.708 5.179 4.470 0.002 0.000 0.218 279 S C 0.619 175.249 174.600 0.050 0.000 0.977 279 S CA 0.131 58.348 58.200 0.027 0.000 0.918 279 S CB -0.027 63.193 63.200 0.034 0.000 0.806 279 S HN 1.597 nan 8.310 nan 0.000 0.496 280 G N 1.519 110.367 108.800 0.079 0.000 2.356 280 G HA2 0.294 4.255 3.960 0.002 0.000 0.288 280 G HA3 0.294 4.255 3.960 0.002 0.000 0.288 280 G C -3.476 171.522 174.900 0.163 0.000 1.302 280 G CA -0.649 44.515 45.100 0.107 0.000 0.887 280 G HN 0.097 nan 8.290 nan 0.000 0.521 281 P HA 0.370 nan 4.420 nan 0.000 0.271 281 P C 0.833 178.158 177.300 0.042 0.000 1.233 281 P CA 0.737 63.881 63.100 0.073 0.000 0.789 281 P CB 0.415 32.126 31.700 0.017 0.000 0.951 282 G N 0.716 109.494 108.800 -0.038 0.000 2.634 282 G HA2 0.337 4.298 3.960 0.002 0.000 0.255 282 G HA3 0.337 4.298 3.960 0.002 0.000 0.255 282 G C 0.166 175.058 174.900 -0.013 0.000 1.205 282 G CA -0.871 44.220 45.100 -0.015 0.000 0.884 282 G HN 0.440 nan 8.290 nan 0.000 0.549 283 I N 1.638 122.215 120.570 0.013 0.000 2.710 283 I HA 0.045 4.216 4.170 0.002 0.000 0.286 283 I C -1.652 174.461 176.117 -0.008 0.000 1.181 283 I CA -1.130 60.181 61.300 0.018 0.000 1.430 283 I CB 0.874 38.904 38.000 0.049 0.000 1.367 283 I HN 0.235 nan 8.210 nan 0.000 0.577 284 P HA 0.005 nan 4.420 nan 0.000 0.266 284 P C 0.048 177.346 177.300 -0.004 0.000 1.193 284 P CA -0.123 62.970 63.100 -0.012 0.000 0.770 284 P CB 0.397 32.097 31.700 -0.001 0.000 0.836 285 G N 1.477 110.272 108.800 -0.008 0.000 2.527 285 G HA2 0.036 3.997 3.960 0.002 0.000 0.248 285 G HA3 0.036 3.997 3.960 0.002 0.000 0.248 285 G C 0.929 175.858 174.900 0.048 0.000 1.231 285 G CA -0.481 44.630 45.100 0.018 0.000 0.838 285 G HN 0.516 nan 8.290 nan 0.000 0.570 286 R N 0.717 121.260 120.500 0.070 0.000 2.105 286 R HA -0.097 4.244 4.340 0.002 0.000 0.239 286 R C 1.339 177.527 176.300 -0.187 0.000 1.135 286 R CA 1.672 57.725 56.100 -0.079 0.000 0.967 286 R CB -0.173 30.046 30.300 -0.136 0.000 0.861 286 R HN 0.583 nan 8.270 nan 0.000 0.442 287 F N -1.279 118.736 119.950 0.108 0.000 2.622 287 F HA 0.103 4.631 4.527 0.001 0.000 0.288 287 F C 2.328 178.199 175.800 0.118 0.000 1.120 287 F CA 0.865 58.957 58.000 0.153 0.000 1.423 287 F CB 0.058 39.224 39.000 0.277 0.000 1.127 287 F HN 0.050 nan 8.300 nan 0.000 0.588 288 T N -2.743 111.947 114.554 0.227 0.000 3.065 288 T HA 0.060 4.411 4.350 0.002 0.000 0.252 288 T C 0.705 175.461 174.700 0.094 0.000 1.099 288 T CA -0.191 61.990 62.100 0.135 0.000 1.063 288 T CB -0.520 68.369 68.868 0.036 0.000 0.948 288 T HN 0.089 nan 8.240 nan 0.000 0.506 289 K N 1.861 122.304 120.400 0.072 0.000 4.075 289 K HA -0.198 4.123 4.320 0.002 0.000 0.278 289 K C -0.342 176.272 176.600 0.024 0.000 0.862 289 K CA 0.734 57.046 56.287 0.043 0.000 0.762 289 K CB -1.230 31.303 32.500 0.055 0.000 1.660 289 K HN 0.776 nan 8.250 nan 0.000 0.437 290 E N 0.271 120.470 120.200 -0.001 0.000 2.454 290 E HA 0.350 4.701 4.350 0.002 0.000 0.315 290 E C -0.940 175.634 176.600 -0.043 0.000 0.907 290 E CA -0.279 56.107 56.400 -0.024 0.000 0.797 290 E CB 1.099 30.777 29.700 -0.038 0.000 1.396 290 E HN 0.381 nan 8.360 nan 0.000 0.389 291 A N 2.374 125.174 122.820 -0.035 0.000 2.587 291 A HA 0.393 4.714 4.320 0.002 0.000 0.235 291 A C 1.360 178.901 177.584 -0.071 0.000 1.044 291 A CA 1.403 53.416 52.037 -0.040 0.000 0.754 291 A CB -0.350 18.640 19.000 -0.017 0.000 0.968 291 A HN 1.446 nan 8.150 nan 0.000 0.509 292 G N 1.696 110.432 108.800 -0.106 0.000 2.176 292 G HA2 -0.155 3.806 3.960 0.002 0.000 0.253 292 G HA3 -0.155 3.806 3.960 0.002 0.000 0.253 292 G C 0.323 175.110 174.900 -0.188 0.000 0.979 292 G CA 0.646 45.639 45.100 -0.179 0.000 0.641 292 G HN 1.453 nan 8.290 nan 0.000 0.530 293 T N 0.342 114.813 114.554 -0.138 0.000 2.900 293 T HA 0.736 5.087 4.350 0.002 0.000 0.295 293 T C -0.538 174.098 174.700 -0.105 0.000 1.044 293 T CA -0.443 61.593 62.100 -0.106 0.000 0.995 293 T CB 2.266 71.065 68.868 -0.114 0.000 1.072 293 T HN 0.481 nan 8.240 nan 0.000 0.473 294 L N 1.706 122.877 121.223 -0.086 0.000 2.505 294 L HA 0.678 5.020 4.340 0.002 0.000 0.266 294 L C -0.026 176.765 176.870 -0.131 0.000 0.954 294 L CA -1.219 53.532 54.840 -0.149 0.000 0.852 294 L CB 1.836 43.757 42.059 -0.230 0.000 1.282 294 L HN 0.793 nan 8.230 nan 0.000 0.403 295 A N 1.285 123.932 122.820 -0.289 0.000 2.386 295 A HA 0.164 4.485 4.320 0.002 0.000 0.248 295 A C 0.483 177.862 177.584 -0.342 0.000 1.082 295 A CA 0.098 51.917 52.037 -0.364 0.000 0.789 295 A CB 0.143 18.600 19.000 -0.906 0.000 1.025 295 A HN 0.777 nan 8.150 nan 0.000 0.490 296 Y N 1.683 121.853 120.300 -0.218 0.000 2.193 296 Y HA -0.351 4.200 4.550 0.001 0.000 0.285 296 Y C 1.963 177.768 175.900 -0.159 0.000 1.166 296 Y CA 2.944 60.969 58.100 -0.124 0.000 1.181 296 Y CB -0.613 37.862 38.460 0.025 0.000 0.976 296 Y HN 0.841 nan 8.280 nan 0.000 0.520 297 Y N -1.205 118.933 120.300 -0.271 0.000 2.314 297 Y HA -0.000 4.550 4.550 0.001 0.000 0.293 297 Y C 1.895 177.487 175.900 -0.513 0.000 1.129 297 Y CA 1.133 58.927 58.100 -0.510 0.000 1.201 297 Y CB -1.210 36.754 38.460 -0.826 0.000 0.999 297 Y HN 0.138 nan 8.280 nan 0.000 0.541 298 E N 0.875 120.715 120.200 -0.601 0.000 2.150 298 E HA -0.081 4.271 4.350 0.002 0.000 0.193 298 E C 2.063 178.567 176.600 -0.159 0.000 0.985 298 E CA 1.275 57.518 56.400 -0.261 0.000 0.814 298 E CB -0.176 29.356 29.700 -0.280 0.000 0.752 298 E HN 0.577 nan 8.360 nan 0.000 0.466 299 I N 0.573 120.957 120.570 -0.311 0.000 2.315 299 I HA -0.286 3.885 4.170 0.002 0.000 0.248 299 I C 2.308 178.279 176.117 -0.243 0.000 1.117 299 I CA 0.497 61.601 61.300 -0.328 0.000 1.404 299 I CB -0.272 37.377 38.000 -0.586 0.000 1.071 299 I HN 0.235 nan 8.210 nan 0.000 0.419 300 c N 0.725 119.119 118.600 -0.343 0.000 2.413 300 c HA -0.189 4.382 4.570 0.002 0.000 0.277 300 c C 2.428 176.502 174.090 -0.027 0.000 1.265 300 c CA 0.938 57.141 56.329 -0.210 0.000 1.752 300 c CB -1.022 41.377 42.510 -0.185 0.000 1.998 300 c HN 0.524 nan 8.230 nan 0.000 0.489 301 D N -0.353 120.084 120.400 0.063 0.000 2.123 301 D HA -0.082 4.560 4.640 0.002 0.000 0.200 301 D C 1.773 178.119 176.300 0.077 0.000 0.976 301 D CA 0.889 54.959 54.000 0.117 0.000 0.831 301 D CB -0.527 40.407 40.800 0.223 0.000 0.974 301 D HN 0.477 nan 8.370 nan 0.000 0.469 302 F N 1.598 121.510 119.950 -0.064 0.000 2.126 302 F HA -0.162 4.367 4.527 0.003 0.000 0.299 302 F C 2.115 177.867 175.800 -0.080 0.000 1.096 302 F CA 1.149 59.105 58.000 -0.074 0.000 1.255 302 F CB -0.278 38.647 39.000 -0.125 0.000 0.997 302 F HN -0.102 nan 8.300 nan 0.000 0.479 303 L N 0.248 121.460 121.223 -0.019 0.000 2.127 303 L HA -0.187 4.154 4.340 0.002 0.000 0.211 303 L C 0.948 177.733 176.870 -0.140 0.000 1.089 303 L CA 0.835 55.623 54.840 -0.085 0.000 0.757 303 L CB -0.753 41.286 42.059 -0.034 0.000 0.899 303 L HN -0.031 nan 8.230 nan 0.000 0.434 304 R N 0.880 121.311 120.500 -0.116 0.000 2.457 304 R HA 0.123 4.464 4.340 0.002 0.000 0.335 304 R C 1.078 177.291 176.300 -0.145 0.000 1.003 304 R CA 0.687 56.728 56.100 -0.098 0.000 1.003 304 R CB -0.272 29.994 30.300 -0.058 0.000 0.950 304 R HN 0.382 nan 8.270 nan 0.000 0.428 305 G N 1.236 109.960 108.800 -0.126 0.000 2.176 305 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 305 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 305 G C 0.202 174.998 174.900 -0.174 0.000 0.979 305 G CA 0.014 45.036 45.100 -0.129 0.000 0.641 305 G HN 0.808 nan 8.290 nan 0.000 0.530 306 A N -0.824 121.862 122.820 -0.224 0.000 2.247 306 A HA 0.918 5.239 4.320 0.002 0.000 0.313 306 A C 0.262 177.765 177.584 -0.135 0.000 1.109 306 A CA 0.504 52.393 52.037 -0.247 0.000 0.890 306 A CB 1.079 19.827 19.000 -0.420 0.000 1.239 306 A HN 0.736 nan 8.150 nan 0.000 0.506 307 T N 0.531 115.025 114.554 -0.099 0.000 2.809 307 T HA 0.500 4.851 4.350 0.002 0.000 0.284 307 T C -0.794 173.754 174.700 -0.253 0.000 0.992 307 T CA -0.231 61.773 62.100 -0.160 0.000 0.957 307 T CB 1.097 69.893 68.868 -0.119 0.000 0.942 307 T HN 0.430 nan 8.240 nan 0.000 0.439 308 V N 5.068 124.793 119.914 -0.316 0.000 2.439 308 V HA 0.380 4.501 4.120 0.002 0.000 0.282 308 V C -0.208 175.512 176.094 -0.623 0.000 1.039 308 V CA -0.699 61.404 62.300 -0.328 0.000 0.913 308 V CB 0.888 32.644 31.823 -0.111 0.000 0.983 308 V HN 0.812 nan 8.190 nan 0.000 0.460 309 H N 4.610 123.363 119.070 -0.528 0.000 2.589 309 H HA 0.458 5.015 4.556 0.002 0.000 0.335 309 H C -0.340 174.740 175.328 -0.415 0.000 1.019 309 H CA -0.800 54.919 56.048 -0.547 0.000 1.213 309 H CB 1.743 30.951 29.762 -0.924 0.000 1.472 309 H HN 0.433 nan 8.280 nan 0.000 0.508 310 R N 3.323 123.772 120.500 -0.085 0.000 2.248 310 R HA 0.231 4.572 4.340 0.002 0.000 0.328 310 R C 0.217 176.540 176.300 0.039 0.000 1.067 310 R CA -0.467 55.608 56.100 -0.042 0.000 0.924 310 R CB 0.502 30.784 30.300 -0.029 0.000 1.013 310 R HN 0.556 nan 8.270 nan 0.000 0.454 311 I N 5.621 126.237 120.570 0.077 0.000 2.389 311 I HA 0.032 4.203 4.170 0.002 0.000 0.295 311 I C 0.873 177.028 176.117 0.062 0.000 1.117 311 I CA -0.111 61.269 61.300 0.134 0.000 1.317 311 I CB 0.139 38.246 38.000 0.178 0.000 1.431 311 I HN 0.292 nan 8.210 nan 0.000 0.521 312 L N 6.399 127.656 121.223 0.057 0.000 2.525 312 L HA 0.050 4.391 4.340 0.002 0.000 0.278 312 L C 1.485 178.369 176.870 0.024 0.000 1.218 312 L CA 0.892 55.751 54.840 0.031 0.000 0.878 312 L CB 0.210 42.284 42.059 0.024 0.000 1.127 312 L HN 0.975 nan 8.230 nan 0.000 0.492 313 G N 1.875 110.683 108.800 0.014 0.000 2.317 313 G HA2 -0.284 3.678 3.960 0.002 0.000 0.227 313 G HA3 -0.284 3.678 3.960 0.002 0.000 0.227 313 G C 0.845 175.791 174.900 0.076 0.000 1.042 313 G CA 0.342 45.448 45.100 0.010 0.000 0.623 313 G HN 0.630 nan 8.290 nan 0.000 0.509 314 Q N -0.636 119.197 119.800 0.056 0.000 2.378 314 Q HA 0.187 4.528 4.340 0.002 0.000 0.216 314 Q C 1.110 177.104 176.000 -0.009 0.000 0.892 314 Q CA 0.557 56.376 55.803 0.028 0.000 0.931 314 Q CB 0.420 29.126 28.738 -0.053 0.000 1.086 314 Q HN 0.503 nan 8.270 nan 0.000 0.528 315 Q N -0.749 119.059 119.800 0.013 0.000 2.460 315 Q HA -0.142 4.199 4.340 0.002 0.000 0.248 315 Q C -0.329 175.604 176.000 -0.111 0.000 0.847 315 Q CA 1.180 56.977 55.803 -0.009 0.000 1.214 315 Q CB -2.403 26.372 28.738 0.061 0.000 1.523 315 Q HN 0.362 nan 8.270 nan 0.000 0.602 316 V N -3.151 116.645 119.914 -0.196 0.000 3.001 316 V HA 0.943 5.064 4.120 0.002 0.000 0.314 316 V C -2.556 173.422 176.094 -0.194 0.000 1.099 316 V CA -2.179 59.932 62.300 -0.314 0.000 0.989 316 V CB 2.668 34.009 31.823 -0.804 0.000 1.040 316 V HN -0.108 nan 8.190 nan 0.000 0.434 317 P HA 0.576 nan 4.420 nan 0.000 0.289 317 P C -2.080 175.136 177.300 -0.139 0.000 1.293 317 P CA -0.448 62.530 63.100 -0.203 0.000 0.897 317 P CB 1.910 33.403 31.700 -0.344 0.000 1.166 318 Y N -1.104 119.119 120.300 -0.127 0.000 2.524 318 Y HA 0.843 5.395 4.550 0.004 0.000 0.347 318 Y C -1.646 174.208 175.900 -0.076 0.000 1.005 318 Y CA -1.616 56.348 58.100 -0.227 0.000 1.025 318 Y CB 1.113 39.167 38.460 -0.676 0.000 1.275 318 Y HN 0.585 nan 8.280 nan 0.000 0.460 319 A N 1.884 124.792 122.820 0.147 0.000 2.401 319 A HA 0.808 5.129 4.320 0.002 0.000 0.310 319 A C -0.909 176.816 177.584 0.234 0.000 1.075 319 A CA -0.598 51.547 52.037 0.180 0.000 0.746 319 A CB 1.781 20.993 19.000 0.353 0.000 1.277 319 A HN 0.977 nan 8.150 nan 0.000 0.425 320 T N 0.539 115.263 114.554 0.283 0.000 2.933 320 T HA 0.664 5.015 4.350 0.002 0.000 0.305 320 T C -1.341 173.504 174.700 0.242 0.000 1.092 320 T CA -0.539 61.782 62.100 0.368 0.000 1.008 320 T CB 1.006 70.107 68.868 0.389 0.000 1.102 320 T HN 0.805 nan 8.240 nan 0.000 0.469 321 K N 2.768 123.317 120.400 0.249 0.000 2.571 321 K HA 0.525 4.846 4.320 0.002 0.000 0.252 321 K C 0.449 177.118 176.600 0.115 0.000 0.956 321 K CA 0.200 56.488 56.287 0.002 0.000 0.822 321 K CB 1.009 33.241 32.500 -0.448 0.000 1.286 321 K HN 1.097 nan 8.250 nan 0.000 0.439 322 G N 3.409 112.264 108.800 0.093 0.000 2.574 322 G HA2 -0.386 3.575 3.960 0.002 0.000 0.286 322 G HA3 -0.386 3.575 3.960 0.002 0.000 0.286 322 G C 0.065 175.067 174.900 0.170 0.000 1.212 322 G CA 0.564 45.731 45.100 0.111 0.000 0.979 322 G HN 0.890 nan 8.290 nan 0.000 0.557 323 N N 1.165 119.966 118.700 0.168 0.000 2.322 323 N HA 0.151 4.892 4.740 0.002 0.000 0.216 323 N C 0.202 175.855 175.510 0.238 0.000 1.144 323 N CA 0.543 53.702 53.050 0.181 0.000 0.830 323 N CB 0.425 38.989 38.487 0.129 0.000 1.034 323 N HN 0.583 nan 8.380 nan 0.000 0.484 324 Q N 0.034 120.026 119.800 0.320 0.000 2.309 324 Q HA 0.346 4.687 4.340 0.002 0.000 0.264 324 Q C -1.510 174.785 176.000 0.492 0.000 1.008 324 Q CA -0.314 55.709 55.803 0.368 0.000 0.853 324 Q CB 2.065 31.053 28.738 0.417 0.000 1.314 324 Q HN 0.433 nan 8.270 nan 0.000 0.448 325 W N 2.082 123.491 121.300 0.182 0.000 2.900 325 W HA 0.566 5.228 4.660 0.003 0.000 0.336 325 W C -1.578 174.992 176.519 0.085 0.000 1.064 325 W CA -0.710 56.772 57.345 0.229 0.000 1.237 325 W CB 1.315 30.933 29.460 0.263 0.000 1.391 325 W HN 0.345 nan 8.180 nan 0.000 0.468 326 V N 6.229 126.137 119.914 -0.009 0.000 2.623 326 V HA 0.849 4.970 4.120 0.002 0.000 0.304 326 V C -0.454 175.630 176.094 -0.017 0.000 1.054 326 V CA -0.404 61.863 62.300 -0.055 0.000 0.882 326 V CB 1.455 33.059 31.823 -0.365 0.000 1.002 326 V HN 0.700 nan 8.190 nan 0.000 0.424 327 G N 6.001 114.859 108.800 0.096 0.000 2.332 327 G HA2 0.666 4.627 3.960 0.002 0.000 0.310 327 G HA3 0.666 4.627 3.960 0.002 0.000 0.310 327 G C -1.168 173.697 174.900 -0.057 0.000 1.123 327 G CA -0.070 44.964 45.100 -0.110 0.000 0.873 327 G HN 1.331 nan 8.290 nan 0.000 0.460 328 Y N -0.762 119.436 120.300 -0.171 0.000 2.900 328 Y HA 0.690 5.240 4.550 0.001 0.000 0.318 328 Y C -1.171 174.858 175.900 0.214 0.000 1.457 328 Y CA -1.789 56.327 58.100 0.027 0.000 1.082 328 Y CB 0.829 39.331 38.460 0.069 0.000 1.419 328 Y HN 0.345 nan 8.280 nan 0.000 0.459 329 D N 0.674 121.162 120.400 0.146 0.000 2.340 329 D HA 0.412 5.053 4.640 0.002 0.000 0.240 329 D C -1.481 174.857 176.300 0.064 0.000 1.001 329 D CA -0.039 53.961 54.000 0.001 0.000 0.888 329 D CB 2.307 43.104 40.800 -0.006 0.000 1.310 329 D HN 0.723 nan 8.370 nan 0.000 0.474 330 D N -0.414 119.972 120.400 -0.024 0.000 2.652 330 D HA 0.113 4.754 4.640 0.002 0.000 0.285 330 D C 0.748 177.029 176.300 -0.033 0.000 1.173 330 D CA -0.420 53.591 54.000 0.017 0.000 0.981 330 D CB 0.532 41.470 40.800 0.230 0.000 1.440 330 D HN -0.013 nan 8.370 nan 0.000 0.485 331 Q N -0.006 119.794 119.800 -0.001 0.000 2.082 331 Q HA -0.231 4.110 4.340 0.002 0.000 0.211 331 Q C 1.727 177.730 176.000 0.006 0.000 1.002 331 Q CA 2.582 58.389 55.803 0.006 0.000 0.868 331 Q CB -0.207 28.557 28.738 0.043 0.000 0.931 331 Q HN 0.690 nan 8.270 nan 0.000 0.414 332 E N -0.515 119.693 120.200 0.013 0.000 2.058 332 E HA -0.212 4.139 4.350 0.002 0.000 0.194 332 E C 2.027 178.619 176.600 -0.013 0.000 0.997 332 E CA 1.508 57.910 56.400 0.004 0.000 0.801 332 E CB -0.016 29.686 29.700 0.003 0.000 0.746 332 E HN 0.479 nan 8.360 nan 0.000 0.450 333 S N 0.244 115.922 115.700 -0.037 0.000 2.368 333 S HA -0.145 4.326 4.470 0.002 0.000 0.224 333 S C 2.289 176.863 174.600 -0.044 0.000 1.029 333 S CA 1.349 59.515 58.200 -0.057 0.000 0.988 333 S CB -0.823 62.314 63.200 -0.105 0.000 0.838 333 S HN 0.286 nan 8.310 nan 0.000 0.462 334 V N 0.447 120.340 119.914 -0.036 0.000 2.490 334 V HA -0.050 4.071 4.120 0.002 0.000 0.250 334 V C 2.481 178.572 176.094 -0.006 0.000 1.061 334 V CA 1.972 64.260 62.300 -0.021 0.000 1.064 334 V CB -1.141 30.670 31.823 -0.021 0.000 0.670 334 V HN 0.459 nan 8.190 nan 0.000 0.461 335 K N 0.822 121.222 120.400 -0.001 0.000 2.009 335 K HA -0.160 4.161 4.320 0.002 0.000 0.210 335 K C 2.413 179.025 176.600 0.020 0.000 1.049 335 K CA 1.999 58.293 56.287 0.011 0.000 0.929 335 K CB -0.354 32.156 32.500 0.016 0.000 0.714 335 K HN 0.582 nan 8.250 nan 0.000 0.440 336 S N 0.894 116.606 115.700 0.020 0.000 2.370 336 S HA -0.140 4.331 4.470 0.002 0.000 0.226 336 S C 1.703 176.335 174.600 0.052 0.000 1.033 336 S CA 1.413 59.640 58.200 0.044 0.000 1.011 336 S CB -0.154 63.068 63.200 0.036 0.000 0.852 336 S HN 0.321 nan 8.310 nan 0.000 0.457 337 K N 0.549 120.953 120.400 0.008 0.000 2.097 337 K HA -0.013 4.308 4.320 0.002 0.000 0.206 337 K C 2.020 178.658 176.600 0.063 0.000 1.049 337 K CA 0.986 57.278 56.287 0.008 0.000 0.933 337 K CB -0.269 32.212 32.500 -0.031 0.000 0.717 337 K HN 0.162 nan 8.250 nan 0.000 0.442 338 V N 1.123 121.051 119.914 0.023 0.000 2.358 338 V HA -0.246 3.875 4.120 0.002 0.000 0.246 338 V C 2.386 178.470 176.094 -0.018 0.000 1.047 338 V CA 1.704 63.991 62.300 -0.022 0.000 1.035 338 V CB -0.381 31.417 31.823 -0.041 0.000 0.658 338 V HN 0.306 nan 8.190 nan 0.000 0.452 339 Q N -0.206 119.611 119.800 0.028 0.000 2.045 339 Q HA -0.295 4.046 4.340 0.002 0.000 0.206 339 Q C 2.080 178.118 176.000 0.064 0.000 0.991 339 Q CA 2.612 58.442 55.803 0.045 0.000 0.851 339 Q CB -0.743 28.041 28.738 0.075 0.000 0.911 339 Q HN 0.727 nan 8.270 nan 0.000 0.418 340 Y N 0.584 120.878 120.300 -0.010 0.000 2.097 340 Y HA -0.286 4.264 4.550 0.002 0.000 0.282 340 Y C 1.869 177.754 175.900 -0.025 0.000 1.152 340 Y CA 2.168 60.266 58.100 -0.004 0.000 1.136 340 Y CB -0.542 37.879 38.460 -0.066 0.000 0.975 340 Y HN 0.327 nan 8.280 nan 0.000 0.498 341 L N -0.105 121.116 121.223 -0.002 0.000 2.083 341 L HA -0.072 4.269 4.340 0.002 0.000 0.209 341 L C 2.021 178.784 176.870 -0.179 0.000 1.083 341 L CA 1.915 56.686 54.840 -0.115 0.000 0.752 341 L CB -0.983 41.059 42.059 -0.028 0.000 0.899 341 L HN -0.016 nan 8.230 nan 0.000 0.433 342 K N 0.195 120.487 120.400 -0.180 0.000 2.026 342 K HA -0.133 4.188 4.320 0.002 0.000 0.208 342 K C 1.823 178.400 176.600 -0.038 0.000 1.048 342 K CA 1.609 57.825 56.287 -0.118 0.000 0.929 342 K CB -0.385 32.061 32.500 -0.089 0.000 0.713 342 K HN 0.407 nan 8.250 nan 0.000 0.439 343 D N 0.295 120.645 120.400 -0.083 0.000 2.309 343 D HA -0.122 4.519 4.640 0.002 0.000 0.212 343 D C 1.594 177.812 176.300 -0.137 0.000 0.968 343 D CA 0.830 54.781 54.000 -0.083 0.000 0.882 343 D CB 0.143 40.897 40.800 -0.076 0.000 0.918 343 D HN 0.070 nan 8.370 nan 0.000 0.503 344 R N 0.197 120.567 120.500 -0.217 0.000 2.334 344 R HA 0.103 4.444 4.340 0.002 0.000 0.216 344 R C 0.193 176.446 176.300 -0.079 0.000 0.905 344 R CA 0.010 55.986 56.100 -0.207 0.000 1.064 344 R CB 0.255 30.342 30.300 -0.356 0.000 1.046 344 R HN 0.261 nan 8.270 nan 0.000 0.508 345 Q N 0.896 120.685 119.800 -0.019 0.000 2.460 345 Q HA -0.166 4.175 4.340 0.002 0.000 0.311 345 Q C -0.796 175.252 176.000 0.080 0.000 1.396 345 Q CA 0.419 56.263 55.803 0.068 0.000 0.838 345 Q CB -1.787 26.976 28.738 0.040 0.000 1.140 345 Q HN 0.274 nan 8.270 nan 0.000 0.415 346 L N -1.215 120.051 121.223 0.073 0.000 2.387 346 L HA 0.510 4.851 4.340 0.002 0.000 0.266 346 L C 1.602 178.564 176.870 0.153 0.000 1.059 346 L CA 0.153 55.034 54.840 0.068 0.000 0.801 346 L CB 0.530 42.598 42.059 0.015 0.000 1.223 346 L HN 0.316 nan 8.230 nan 0.000 0.456 347 A N 1.016 123.903 122.820 0.112 0.000 2.024 347 A HA 0.281 4.602 4.320 0.002 0.000 0.220 347 A C 0.970 178.650 177.584 0.160 0.000 1.164 347 A CA 1.601 53.713 52.037 0.125 0.000 0.643 347 A CB -0.476 18.548 19.000 0.040 0.000 0.806 347 A HN 1.008 nan 8.150 nan 0.000 0.451 348 G N -3.210 105.615 108.800 0.042 0.000 2.350 348 G HA2 0.562 4.523 3.960 0.002 0.000 0.276 348 G HA3 0.562 4.523 3.960 0.002 0.000 0.276 348 G C -0.815 174.053 174.900 -0.055 0.000 1.313 348 G CA -0.178 44.896 45.100 -0.042 0.000 0.903 348 G HN 1.260 nan 8.290 nan 0.000 0.490 349 A N -0.272 122.523 122.820 -0.042 0.000 2.340 349 A HA 0.841 5.162 4.320 0.002 0.000 0.331 349 A C -0.074 177.543 177.584 0.055 0.000 1.140 349 A CA -0.443 51.605 52.037 0.017 0.000 0.801 349 A CB 1.675 20.685 19.000 0.016 0.000 1.234 349 A HN 1.379 nan 8.150 nan 0.000 0.469 350 M N 2.772 122.458 119.600 0.142 0.000 2.383 350 M HA 0.601 5.082 4.480 0.002 0.000 0.325 350 M C -1.962 174.522 176.300 0.306 0.000 1.092 350 M CA -0.509 54.930 55.300 0.232 0.000 0.961 350 M CB 1.470 34.275 32.600 0.340 0.000 1.672 350 M HN 0.389 nan 8.290 nan 0.000 0.438 351 V N 5.339 125.447 119.914 0.323 0.000 2.495 351 V HA 0.509 4.630 4.120 0.002 0.000 0.298 351 V C -1.262 175.089 176.094 0.428 0.000 1.031 351 V CA -0.574 61.917 62.300 0.319 0.000 0.871 351 V CB 2.098 34.037 31.823 0.194 0.000 0.988 351 V HN 0.863 nan 8.190 nan 0.000 0.432 352 W N 5.810 127.249 121.300 0.232 0.000 2.543 352 W HA 0.788 5.449 4.660 0.001 0.000 0.318 352 W C -0.677 175.953 176.519 0.185 0.000 1.002 352 W CA -0.530 56.925 57.345 0.183 0.000 1.302 352 W CB 1.693 31.222 29.460 0.115 0.000 1.299 352 W HN 0.709 nan 8.180 nan 0.000 0.424 353 A N 4.618 127.433 122.820 -0.008 0.000 2.569 353 A HA 0.512 4.833 4.320 0.002 0.000 0.290 353 A C 0.272 177.810 177.584 -0.077 0.000 1.136 353 A CA -0.645 51.191 52.037 -0.335 0.000 0.710 353 A CB 1.403 19.800 19.000 -1.005 0.000 1.303 353 A HN 0.571 nan 8.150 nan 0.000 0.413 354 L N -0.204 120.992 121.223 -0.046 0.000 2.127 354 L HA -0.193 4.148 4.340 0.002 0.000 0.211 354 L C 1.766 178.752 176.870 0.193 0.000 1.089 354 L CA 2.287 57.228 54.840 0.167 0.000 0.757 354 L CB -0.458 41.686 42.059 0.141 0.000 0.899 354 L HN 0.992 nan 8.230 nan 0.000 0.434 355 D N -1.057 119.307 120.400 -0.060 0.000 2.349 355 D HA -0.093 4.548 4.640 0.002 0.000 0.224 355 D C 1.744 178.138 176.300 0.156 0.000 1.029 355 D CA 0.506 54.436 54.000 -0.117 0.000 0.879 355 D CB -0.032 40.537 40.800 -0.385 0.000 0.906 355 D HN 0.311 nan 8.370 nan 0.000 0.528 356 L N -0.663 120.644 121.223 0.140 0.000 2.638 356 L HA 0.212 4.553 4.340 0.002 0.000 0.232 356 L C 0.834 177.862 176.870 0.263 0.000 1.099 356 L CA -0.270 54.665 54.840 0.160 0.000 0.883 356 L CB 0.100 42.222 42.059 0.104 0.000 1.136 356 L HN 0.036 nan 8.230 nan 0.000 0.492 357 D N 0.484 121.080 120.400 0.326 0.000 2.354 357 D HA -0.029 4.612 4.640 0.002 0.000 0.247 357 D C -0.287 176.209 176.300 0.326 0.000 1.138 357 D CA -0.245 53.955 54.000 0.333 0.000 0.958 357 D CB 1.076 42.081 40.800 0.341 0.000 1.144 357 D HN -0.147 nan 8.370 nan 0.000 0.458 358 D N 1.328 121.879 120.400 0.252 0.000 2.489 358 D HA -0.046 4.595 4.640 0.002 0.000 0.237 358 D C 0.877 176.990 176.300 -0.312 0.000 1.212 358 D CA -0.229 53.777 54.000 0.009 0.000 1.058 358 D CB -0.945 39.924 40.800 0.115 0.000 1.098 358 D HN 0.359 nan 8.370 nan 0.000 0.509 359 F N 0.903 120.545 119.950 -0.513 0.000 2.661 359 F HA 0.078 4.607 4.527 0.002 0.000 0.298 359 F C 1.568 177.031 175.800 -0.561 0.000 1.137 359 F CA 0.209 57.590 58.000 -1.032 0.000 1.454 359 F CB -0.075 38.455 39.000 -0.785 0.000 1.103 359 F HN 0.124 nan 8.300 nan 0.000 0.577 360 Q N 1.206 120.485 119.800 -0.869 0.000 2.250 360 Q HA 0.184 4.525 4.340 0.002 0.000 0.200 360 Q C 2.048 177.894 176.000 -0.256 0.000 0.941 360 Q CA 1.084 56.584 55.803 -0.504 0.000 0.872 360 Q CB -0.277 28.129 28.738 -0.553 0.000 0.965 360 Q HN 0.673 nan 8.270 nan 0.000 0.480 361 G N 1.111 109.778 108.800 -0.222 0.000 2.162 361 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 361 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 361 G C 1.047 175.904 174.900 -0.071 0.000 0.976 361 G CA 0.946 45.991 45.100 -0.091 0.000 0.655 361 G HN 0.468 nan 8.290 nan 0.000 0.533 362 S N -1.015 114.614 115.700 -0.118 0.000 2.470 362 S HA 0.328 4.800 4.470 0.002 0.000 0.222 362 S C 1.813 176.272 174.600 -0.235 0.000 1.024 362 S CA 1.126 59.203 58.200 -0.205 0.000 0.931 362 S CB -0.227 62.762 63.200 -0.351 0.000 0.791 362 S HN 0.268 nan 8.310 nan 0.000 0.513 363 F N 1.836 121.676 119.950 -0.185 0.000 2.187 363 F HA 0.150 4.677 4.527 0.001 0.000 0.295 363 F C 2.238 177.988 175.800 -0.084 0.000 1.091 363 F CA 0.125 58.049 58.000 -0.127 0.000 1.308 363 F CB -0.685 38.239 39.000 -0.125 0.000 1.030 363 F HN 0.252 nan 8.300 nan 0.000 0.487 364 c N 0.527 119.204 118.600 0.129 0.000 2.578 364 c HA 0.573 5.145 4.570 0.002 0.000 0.285 364 c C 1.381 175.501 174.090 0.050 0.000 1.297 364 c CA -0.095 56.275 56.329 0.068 0.000 1.690 364 c CB -1.871 40.702 42.510 0.105 0.000 1.773 364 c HN 0.753 nan 8.230 nan 0.000 0.594 365 G N 1.162 109.974 108.800 0.020 0.000 2.698 365 G HA2 -0.110 3.851 3.960 0.002 0.000 0.233 365 G HA3 -0.110 3.851 3.960 0.002 0.000 0.233 365 G C 0.267 175.179 174.900 0.020 0.000 1.352 365 G CA 0.302 45.404 45.100 0.004 0.000 0.879 365 G HN 0.418 nan 8.290 nan 0.000 0.567 366 Q N -1.140 118.670 119.800 0.016 0.000 2.224 366 Q HA -0.276 4.065 4.340 0.002 0.000 0.189 366 Q C 1.128 177.140 176.000 0.020 0.000 0.639 366 Q CA 2.511 58.329 55.803 0.025 0.000 1.436 366 Q CB -2.006 26.760 28.738 0.045 0.000 1.626 366 Q HN 1.719 nan 8.270 nan 0.000 0.768 367 D N -1.635 118.768 120.400 0.006 0.000 3.028 367 D HA -0.221 4.420 4.640 0.002 0.000 0.211 367 D C 0.395 176.704 176.300 0.016 0.000 1.136 367 D CA 1.279 55.277 54.000 -0.004 0.000 0.987 367 D CB -1.064 39.733 40.800 -0.005 0.000 1.128 367 D HN 0.399 nan 8.370 nan 0.000 0.406 368 L N 1.668 122.914 121.223 0.039 0.000 2.499 368 L HA 0.111 4.452 4.340 0.002 0.000 0.273 368 L C 0.584 177.495 176.870 0.068 0.000 1.195 368 L CA 0.567 55.447 54.840 0.066 0.000 0.882 368 L CB 0.320 42.428 42.059 0.081 0.000 1.133 368 L HN -0.071 nan 8.230 nan 0.000 0.483 369 R N 4.339 124.898 120.500 0.099 0.000 2.457 369 R HA 0.325 4.666 4.340 0.002 0.000 0.284 369 R C -0.379 176.057 176.300 0.227 0.000 1.024 369 R CA -0.632 55.515 56.100 0.078 0.000 1.025 369 R CB 0.423 30.823 30.300 0.168 0.000 1.063 369 R HN 0.652 nan 8.270 nan 0.000 0.493 370 F N 0.909 120.942 119.950 0.140 0.000 2.943 370 F HA -0.194 4.334 4.527 0.002 0.000 0.258 370 F C -1.255 174.609 175.800 0.106 0.000 0.995 370 F CA -0.122 57.961 58.000 0.139 0.000 0.896 370 F CB -1.158 37.915 39.000 0.122 0.000 0.821 370 F HN 0.572 nan 8.300 nan 0.000 0.828 371 P HA -0.238 nan 4.420 nan 0.000 0.216 371 P C 1.837 179.187 177.300 0.083 0.000 1.157 371 P CA 1.851 65.046 63.100 0.158 0.000 0.880 371 P CB 0.214 32.037 31.700 0.206 0.000 0.791 372 L N -0.887 120.336 121.223 -0.000 0.000 2.005 372 L HA -0.113 4.228 4.340 0.002 0.000 0.207 372 L C 2.743 179.633 176.870 0.032 0.000 1.072 372 L CA 2.189 56.978 54.840 -0.084 0.000 0.744 372 L CB -1.781 40.144 42.059 -0.223 0.000 0.895 372 L HN 0.028 nan 8.230 nan 0.000 0.433 373 T N -0.629 113.995 114.554 0.117 0.000 2.746 373 T HA -0.148 4.203 4.350 0.002 0.000 0.267 373 T C 1.772 176.528 174.700 0.095 0.000 1.039 373 T CA 1.278 63.448 62.100 0.117 0.000 1.142 373 T CB -0.284 68.677 68.868 0.155 0.000 0.866 373 T HN 0.271 nan 8.240 nan 0.000 0.444 374 N N 1.189 119.967 118.700 0.130 0.000 2.166 374 N HA -0.028 4.713 4.740 0.002 0.000 0.186 374 N C 2.178 177.732 175.510 0.073 0.000 1.019 374 N CA 1.260 54.373 53.050 0.104 0.000 0.856 374 N CB -0.366 38.202 38.487 0.135 0.000 0.993 374 N HN 0.426 nan 8.380 nan 0.000 0.426 375 A N 1.476 124.335 122.820 0.065 0.000 1.883 375 A HA -0.098 4.223 4.320 0.002 0.000 0.217 375 A C 2.321 179.925 177.584 0.034 0.000 1.186 375 A CA 0.942 53.005 52.037 0.043 0.000 0.624 375 A CB -0.636 18.380 19.000 0.025 0.000 0.822 375 A HN 0.214 nan 8.150 nan 0.000 0.444 376 I N -0.544 120.045 120.570 0.033 0.000 2.226 376 I HA -0.267 3.904 4.170 0.002 0.000 0.245 376 I C 2.587 178.721 176.117 0.028 0.000 1.100 376 I CA 1.876 63.191 61.300 0.026 0.000 1.374 376 I CB -0.300 37.719 38.000 0.032 0.000 1.057 376 I HN 0.417 nan 8.210 nan 0.000 0.413 377 K N 0.956 121.381 120.400 0.041 0.000 2.057 377 K HA -0.227 4.094 4.320 0.002 0.000 0.207 377 K C 1.640 178.270 176.600 0.050 0.000 1.049 377 K CA 1.886 58.201 56.287 0.047 0.000 0.931 377 K CB -0.047 32.483 32.500 0.050 0.000 0.714 377 K HN 0.231 nan 8.250 nan 0.000 0.440 378 D N 0.566 120.994 120.400 0.047 0.000 2.097 378 D HA -0.146 4.496 4.640 0.002 0.000 0.195 378 D C 1.861 178.187 176.300 0.043 0.000 0.989 378 D CA 1.492 55.519 54.000 0.045 0.000 0.827 378 D CB -0.356 40.469 40.800 0.043 0.000 0.966 378 D HN 0.360 nan 8.370 nan 0.000 0.456 379 A N 0.884 123.724 122.820 0.034 0.000 1.908 379 A HA -0.158 4.163 4.320 0.002 0.000 0.218 379 A C 2.431 180.032 177.584 0.028 0.000 1.181 379 A CA 1.050 53.102 52.037 0.026 0.000 0.627 379 A CB -0.859 18.148 19.000 0.012 0.000 0.818 379 A HN 0.223 nan 8.150 nan 0.000 0.445 380 L N -1.175 120.064 121.223 0.026 0.000 2.083 380 L HA -0.186 4.155 4.340 0.002 0.000 0.209 380 L C 2.943 179.914 176.870 0.169 0.000 1.083 380 L CA 1.090 55.962 54.840 0.054 0.000 0.752 380 L CB -0.396 41.697 42.059 0.057 0.000 0.899 380 L HN 0.459 nan 8.230 nan 0.000 0.433 381 A N -0.225 122.664 122.820 0.116 0.000 2.072 381 A HA 0.288 4.610 4.320 0.002 0.000 0.216 381 A C 1.464 179.098 177.584 0.083 0.000 1.156 381 A CA 0.552 52.651 52.037 0.104 0.000 0.701 381 A CB -0.350 18.693 19.000 0.071 0.000 0.816 381 A HN 0.293 nan 8.150 nan 0.000 0.458 382 A N -0.660 122.203 122.820 0.071 0.000 2.455 382 A HA 0.464 4.785 4.320 0.002 0.000 0.244 382 A C 1.009 178.631 177.584 0.063 0.000 1.099 382 A CA 0.789 52.860 52.037 0.056 0.000 0.786 382 A CB -0.672 18.356 19.000 0.046 0.000 1.051 382 A HN 1.150 nan 8.150 nan 0.000 0.508 383 T N 0.000 114.583 114.554 0.048 0.000 3.816 383 T HA 0.000 4.351 4.350 0.002 0.000 0.228 383 T CA 0.000 62.127 62.100 0.045 0.000 1.349 383 T CB 0.000 68.900 68.868 0.053 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658