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 1amq_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.075 176.300 -0.376 0.000 1.140 5 M CA 0.000 54.984 55.300 -0.526 0.000 0.988 5 M CB 0.000 32.451 32.600 -0.249 0.000 1.302 6 F N -1.333 118.617 119.950 -0.000 0.000 2.706 6 F HA 0.373 4.914 4.527 0.023 0.000 0.313 6 F C 1.707 177.507 175.800 -0.001 0.000 1.096 6 F CA -0.368 57.632 58.000 -0.001 0.000 1.219 6 F CB -0.105 38.895 39.000 -0.000 0.000 1.051 6 F HN 0.571 nan 8.300 nan 0.000 0.568 7 E N 1.020 121.282 120.200 0.103 0.000 2.160 7 E HA -0.148 4.216 4.350 0.022 0.000 0.195 7 E C 0.838 177.474 176.600 0.060 0.000 0.991 7 E CA 0.842 57.285 56.400 0.072 0.000 0.810 7 E CB -0.151 29.566 29.700 0.029 0.000 0.742 7 E HN 0.365 nan 8.360 nan 0.000 0.466 8 N N 0.539 119.271 118.700 0.054 0.000 2.378 8 N HA 0.091 4.844 4.740 0.022 0.000 0.243 8 N C -0.273 175.268 175.510 0.050 0.000 1.137 8 N CA -0.063 53.011 53.050 0.041 0.000 0.862 8 N CB 0.292 38.794 38.487 0.026 0.000 1.116 8 N HN 0.112 nan 8.380 nan 0.000 0.499 9 I N 0.948 121.560 120.570 0.070 0.000 2.441 9 I HA 0.003 4.186 4.170 0.022 0.000 0.287 9 I C 0.451 176.588 176.117 0.033 0.000 1.049 9 I CA 0.088 61.425 61.300 0.062 0.000 1.381 9 I CB 1.029 39.079 38.000 0.084 0.000 1.409 9 I HN -0.105 nan 8.210 nan 0.000 0.523 10 T N 7.146 121.712 114.554 0.021 0.000 2.870 10 T HA 0.299 4.662 4.350 0.022 0.000 0.300 10 T C 0.215 174.916 174.700 0.001 0.000 0.989 10 T CA -0.455 61.651 62.100 0.009 0.000 1.139 10 T CB 0.610 69.481 68.868 0.005 0.000 0.920 10 T HN 0.671 nan 8.240 nan 0.000 0.537 11 A N 3.103 125.923 122.820 -0.000 0.000 2.462 11 A HA 0.615 4.948 4.320 0.022 0.000 0.243 11 A C 0.769 178.347 177.584 -0.010 0.000 1.076 11 A CA -0.586 51.447 52.037 -0.006 0.000 0.773 11 A CB -0.026 18.972 19.000 -0.003 0.000 1.010 11 A HN 1.042 nan 8.150 nan 0.000 0.493 12 A N 3.507 126.317 122.820 -0.016 0.000 2.386 12 A HA 0.577 4.911 4.320 0.022 0.000 0.248 12 A C -1.698 175.876 177.584 -0.016 0.000 1.082 12 A CA -0.932 51.093 52.037 -0.020 0.000 0.789 12 A CB -0.824 18.161 19.000 -0.026 0.000 1.025 12 A HN 0.755 nan 8.150 nan 0.000 0.490 13 P HA 0.423 nan 4.420 nan 0.000 0.274 13 P C -0.430 176.861 177.300 -0.014 0.000 1.260 13 P CA -0.162 62.929 63.100 -0.016 0.000 0.793 13 P CB 0.428 32.116 31.700 -0.021 0.000 1.048 14 A N 0.640 123.455 122.820 -0.009 0.000 2.362 14 A HA 0.142 4.475 4.320 0.022 0.000 0.276 14 A C 0.279 177.858 177.584 -0.008 0.000 1.153 14 A CA -0.349 51.686 52.037 -0.003 0.000 0.813 14 A CB -0.352 18.651 19.000 0.006 0.000 1.081 14 A HN 0.573 nan 8.150 nan 0.000 0.507 15 D N 4.321 124.716 120.400 -0.008 0.000 2.458 15 D HA 0.034 4.687 4.640 0.022 0.000 0.243 15 D C -0.974 175.325 176.300 -0.003 0.000 1.146 15 D CA -1.079 52.911 54.000 -0.016 0.000 0.877 15 D CB 1.083 41.876 40.800 -0.011 0.000 1.176 15 D HN 0.309 nan 8.370 nan 0.000 0.461 16 P HA -0.216 nan 4.420 nan 0.000 0.217 16 P C 1.695 179.010 177.300 0.024 0.000 1.162 16 P CA 1.608 64.710 63.100 0.003 0.000 0.901 16 P CB -0.112 31.584 31.700 -0.007 0.000 0.793 17 I N -4.774 115.814 120.570 0.029 0.000 2.852 17 I HA -0.030 4.153 4.170 0.022 0.000 0.264 17 I C 2.076 178.225 176.117 0.053 0.000 1.179 17 I CA 0.814 62.142 61.300 0.047 0.000 1.480 17 I CB -0.802 37.231 38.000 0.055 0.000 1.111 17 I HN -0.262 nan 8.210 nan 0.000 0.441 18 L N 2.134 123.383 121.223 0.043 0.000 2.141 18 L HA 0.083 4.437 4.340 0.022 0.000 0.209 18 L C 2.667 179.572 176.870 0.058 0.000 1.094 18 L CA 1.955 56.822 54.840 0.045 0.000 0.763 18 L CB -1.256 40.822 42.059 0.031 0.000 0.908 18 L HN 0.395 nan 8.230 nan 0.000 0.437 19 G N -0.602 108.232 108.800 0.058 0.000 2.440 19 G HA2 -0.211 3.762 3.960 0.022 0.000 0.218 19 G HA3 -0.211 3.762 3.960 0.022 0.000 0.218 19 G C 1.565 176.535 174.900 0.117 0.000 1.154 19 G CA 0.423 45.565 45.100 0.071 0.000 0.767 19 G HN 0.184 nan 8.290 nan 0.000 0.552 20 L N 1.087 122.391 121.223 0.135 0.000 2.012 20 L HA -0.112 4.241 4.340 0.022 0.000 0.210 20 L C 3.396 180.410 176.870 0.241 0.000 1.073 20 L CA 1.968 56.947 54.840 0.233 0.000 0.748 20 L CB -1.489 40.688 42.059 0.198 0.000 0.891 20 L HN 0.355 nan 8.230 nan 0.000 0.431 21 A N 0.342 123.245 122.820 0.138 0.000 1.869 21 A HA -0.307 4.027 4.320 0.022 0.000 0.218 21 A C 1.998 179.669 177.584 0.144 0.000 1.203 21 A CA 2.534 54.638 52.037 0.112 0.000 0.638 21 A CB -0.984 18.056 19.000 0.066 0.000 0.831 21 A HN 0.454 nan 8.150 nan 0.000 0.450 22 D N -0.444 120.026 120.400 0.116 0.000 2.117 22 D HA -0.094 4.559 4.640 0.022 0.000 0.197 22 D C 1.847 178.215 176.300 0.113 0.000 0.987 22 D CA 1.149 55.206 54.000 0.094 0.000 0.829 22 D CB -0.219 40.624 40.800 0.070 0.000 0.961 22 D HN 0.402 nan 8.370 nan 0.000 0.460 23 L N -0.380 120.957 121.223 0.190 0.000 2.131 23 L HA -0.142 4.211 4.340 0.022 0.000 0.210 23 L C 2.019 179.019 176.870 0.216 0.000 1.092 23 L CA 0.611 55.615 54.840 0.273 0.000 0.759 23 L CB -0.218 42.097 42.059 0.427 0.000 0.903 23 L HN 0.085 nan 8.230 nan 0.000 0.435 24 F N 1.552 121.433 119.950 -0.114 0.000 2.060 24 F HA -0.151 4.389 4.527 0.021 0.000 0.295 24 F C 2.127 177.763 175.800 -0.273 0.000 1.120 24 F CA 0.904 58.545 58.000 -0.598 0.000 1.205 24 F CB -0.157 38.511 39.000 -0.554 0.000 0.986 24 F HN -0.012 nan 8.300 nan 0.000 0.470 25 R N 0.562 121.010 120.500 -0.086 0.000 4.576 25 R HA 0.446 4.799 4.340 0.022 0.000 0.185 25 R C 0.001 176.235 176.300 -0.109 0.000 1.837 25 R CA 0.665 56.687 56.100 -0.130 0.000 1.520 25 R CB -0.382 29.925 30.300 0.012 0.000 1.403 25 R HN 0.362 nan 8.270 nan 0.000 0.831 26 A N 0.479 123.198 122.820 -0.169 0.000 1.586 26 A HA -0.036 4.297 4.320 0.022 0.000 0.194 26 A C 0.091 177.607 177.584 -0.114 0.000 1.991 26 A CA -0.280 51.702 52.037 -0.091 0.000 1.590 26 A CB -0.030 18.960 19.000 -0.017 0.000 1.564 26 A HN 0.489 nan 8.150 nan 0.000 0.295 27 D N 2.432 122.732 120.400 -0.166 0.000 2.419 27 D HA -0.033 4.620 4.640 0.022 0.000 0.281 27 D C 0.907 177.109 176.300 -0.163 0.000 1.398 27 D CA 0.716 54.638 54.000 -0.129 0.000 1.047 27 D CB 0.563 41.263 40.800 -0.165 0.000 1.115 27 D HN 0.573 nan 8.370 nan 0.000 0.540 28 E N 3.369 123.514 120.200 -0.091 0.000 2.515 28 E HA -0.178 4.186 4.350 0.022 0.000 0.201 28 E C -0.090 176.469 176.600 -0.069 0.000 1.071 28 E CA 0.209 56.560 56.400 -0.081 0.000 0.880 28 E CB 0.080 29.750 29.700 -0.051 0.000 0.828 28 E HN 0.147 nan 8.360 nan 0.000 0.540 29 R N 1.605 122.067 120.500 -0.064 0.000 2.522 29 R HA 0.253 4.606 4.340 0.022 0.000 0.290 29 R C -2.025 174.242 176.300 -0.054 0.000 1.216 29 R CA -2.637 53.441 56.100 -0.037 0.000 1.250 29 R CB 0.766 31.065 30.300 -0.003 0.000 1.143 29 R HN 0.014 nan 8.270 nan 0.000 0.553 30 P HA -0.083 nan 4.420 nan 0.000 0.238 30 P C 0.787 178.077 177.300 -0.017 0.000 1.175 30 P CA 0.850 63.909 63.100 -0.068 0.000 0.757 30 P CB 0.333 32.002 31.700 -0.053 0.000 0.839 31 G N -0.167 108.642 108.800 0.014 0.000 2.985 31 G HA2 -0.074 3.899 3.960 0.022 0.000 0.209 31 G HA3 -0.074 3.899 3.960 0.022 0.000 0.209 31 G C 0.255 175.210 174.900 0.092 0.000 1.165 31 G CA -0.307 44.824 45.100 0.052 0.000 0.776 31 G HN 0.355 nan 8.290 nan 0.000 0.541 32 K N 0.389 120.839 120.400 0.084 0.000 2.485 32 K HA 0.279 4.612 4.320 0.022 0.000 0.277 32 K C -0.696 176.090 176.600 0.310 0.000 0.990 32 K CA 0.261 56.653 56.287 0.176 0.000 0.994 32 K CB 0.836 33.334 32.500 -0.003 0.000 0.906 32 K HN 0.055 nan 8.250 nan 0.000 0.488 33 I N 2.155 122.933 120.570 0.347 0.000 2.418 33 I HA 0.117 4.301 4.170 0.022 0.000 0.287 33 I C -0.693 175.479 176.117 0.093 0.000 1.008 33 I CA -1.051 60.372 61.300 0.204 0.000 1.104 33 I CB 1.633 39.704 38.000 0.119 0.000 1.264 33 I HN 0.661 nan 8.210 nan 0.000 0.438 34 N N 7.053 125.545 118.700 -0.347 0.000 2.439 34 N HA 0.346 5.099 4.740 0.022 0.000 0.249 34 N C -0.014 175.337 175.510 -0.267 0.000 1.003 34 N CA -0.181 52.513 53.050 -0.594 0.000 0.942 34 N CB 1.030 38.607 38.487 -1.516 0.000 1.115 34 N HN 0.630 nan 8.380 nan 0.000 0.505 35 L N 1.787 122.960 121.223 -0.083 0.000 2.640 35 L HA 0.366 4.719 4.340 0.022 0.000 0.230 35 L C 1.406 178.278 176.870 0.004 0.000 1.123 35 L CA -0.149 54.661 54.840 -0.050 0.000 0.900 35 L CB 0.555 42.601 42.059 -0.021 0.000 1.146 35 L HN 0.572 nan 8.230 nan 0.000 0.484 36 G N 0.289 109.092 108.800 0.006 0.000 3.814 36 G HA2 0.234 4.208 3.960 0.022 0.000 0.293 36 G HA3 0.234 4.208 3.960 0.022 0.000 0.293 36 G C 1.140 176.060 174.900 0.032 0.000 1.243 36 G CA -0.271 44.859 45.100 0.051 0.000 1.053 36 G HN 0.325 nan 8.290 nan 0.000 0.562 37 I N -2.695 117.880 120.570 0.008 0.000 2.188 37 I HA 0.327 4.511 4.170 0.022 0.000 0.237 37 I C 2.025 178.186 176.117 0.074 0.000 1.073 37 I CA 0.986 62.278 61.300 -0.013 0.000 1.359 37 I CB -0.202 37.738 38.000 -0.101 0.000 1.083 37 I HN 0.259 nan 8.210 nan 0.000 0.412 38 G N 0.822 109.737 108.800 0.192 0.000 2.258 38 G HA2 -0.205 3.768 3.960 0.022 0.000 0.233 38 G HA3 -0.205 3.768 3.960 0.022 0.000 0.233 38 G C 0.271 175.266 174.900 0.158 0.000 1.006 38 G CA 0.142 45.451 45.100 0.347 0.000 0.620 38 G HN 0.373 nan 8.290 nan 0.000 0.511 39 V N 0.958 120.860 119.914 -0.021 0.000 2.837 39 V HA 0.645 4.778 4.120 0.022 0.000 0.310 39 V C 0.319 176.394 176.094 -0.033 0.000 1.059 39 V CA -0.824 61.393 62.300 -0.137 0.000 1.004 39 V CB 1.642 33.191 31.823 -0.457 0.000 1.045 39 V HN 0.410 nan 8.190 nan 0.000 0.465 40 Y N 3.477 123.776 120.300 -0.002 0.000 2.304 40 Y HA 0.501 5.063 4.550 0.021 0.000 0.327 40 Y C 0.075 175.981 175.900 0.010 0.000 1.209 40 Y CA -0.194 57.913 58.100 0.012 0.000 1.299 40 Y CB 0.676 39.209 38.460 0.123 0.000 1.249 40 Y HN 0.528 nan 8.280 nan 0.000 0.519 41 K N 4.460 124.401 120.400 -0.766 0.000 2.422 41 K HA 0.224 4.557 4.320 0.022 0.000 0.251 41 K C -1.226 174.923 176.600 -0.752 0.000 0.933 41 K CA -1.058 54.928 56.287 -0.502 0.000 0.798 41 K CB 1.434 33.754 32.500 -0.300 0.000 1.238 41 K HN 0.785 nan 8.250 nan 0.000 0.428 42 D N 0.918 121.151 120.400 -0.278 0.000 2.447 42 D HA -0.007 4.646 4.640 0.022 0.000 0.265 42 D C 0.635 176.868 176.300 -0.111 0.000 1.250 42 D CA -0.153 53.780 54.000 -0.111 0.000 1.046 42 D CB 0.528 41.385 40.800 0.096 0.000 1.095 42 D HN 0.424 nan 8.370 nan 0.000 0.555 43 E N -1.039 119.137 120.200 -0.040 0.000 2.333 43 E HA -0.121 4.243 4.350 0.022 0.000 0.200 43 E C 1.100 177.682 176.600 -0.031 0.000 1.010 43 E CA 1.307 57.685 56.400 -0.035 0.000 0.841 43 E CB -0.404 29.292 29.700 -0.007 0.000 0.757 43 E HN 0.550 nan 8.360 nan 0.000 0.508 44 T N -0.752 113.789 114.554 -0.023 0.000 3.107 44 T HA 0.233 4.597 4.350 0.022 0.000 0.249 44 T C 1.162 175.847 174.700 -0.025 0.000 1.096 44 T CA 0.454 62.546 62.100 -0.014 0.000 1.012 44 T CB 0.604 69.474 68.868 0.003 0.000 0.977 44 T HN 0.323 nan 8.240 nan 0.000 0.527 45 G N 1.721 110.487 108.800 -0.056 0.000 2.256 45 G HA2 -0.237 3.736 3.960 0.022 0.000 0.272 45 G HA3 -0.237 3.736 3.960 0.022 0.000 0.272 45 G C -0.203 174.667 174.900 -0.049 0.000 1.076 45 G CA -0.039 45.019 45.100 -0.069 0.000 0.882 45 G HN 0.509 nan 8.290 nan 0.000 0.497 46 K N -0.162 120.216 120.400 -0.037 0.000 2.371 46 K HA 0.680 5.013 4.320 0.022 0.000 0.251 46 K C -0.069 176.546 176.600 0.025 0.000 0.934 46 K CA -0.480 55.806 56.287 -0.001 0.000 0.798 46 K CB 1.392 33.905 32.500 0.021 0.000 1.204 46 K HN -0.006 nan 8.250 nan 0.000 0.427 47 T N 5.299 119.879 114.554 0.043 0.000 3.145 47 T HA 0.325 4.688 4.350 0.022 0.000 0.348 47 T C -2.285 172.504 174.700 0.149 0.000 1.299 47 T CA -1.304 60.865 62.100 0.115 0.000 1.037 47 T CB 0.240 69.134 68.868 0.044 0.000 1.122 47 T HN 0.392 nan 8.240 nan 0.000 0.600 48 P HA 0.356 nan 4.420 nan 0.000 0.276 48 P C -0.420 176.979 177.300 0.165 0.000 1.252 48 P CA -0.772 62.414 63.100 0.144 0.000 0.802 48 P CB 0.649 32.425 31.700 0.126 0.000 1.035 49 V N 3.137 123.130 119.914 0.132 0.000 2.385 49 V HA 0.196 4.330 4.120 0.022 0.000 0.269 49 V C 0.047 176.209 176.094 0.114 0.000 1.043 49 V CA -0.718 61.661 62.300 0.132 0.000 0.906 49 V CB -0.705 31.187 31.823 0.115 0.000 0.995 49 V HN 0.342 nan 8.190 nan 0.000 0.467 50 L N 5.892 127.187 121.223 0.120 0.000 2.581 50 L HA -0.022 4.331 4.340 0.022 0.000 0.299 50 L C 1.927 178.850 176.870 0.088 0.000 1.261 50 L CA 0.592 55.494 54.840 0.103 0.000 0.866 50 L CB -0.006 42.128 42.059 0.126 0.000 1.113 50 L HN 0.770 nan 8.230 nan 0.000 0.514 51 T N 0.059 114.655 114.554 0.070 0.000 2.746 51 T HA -0.160 4.203 4.350 0.022 0.000 0.267 51 T C 1.929 176.667 174.700 0.064 0.000 1.039 51 T CA 1.690 63.825 62.100 0.058 0.000 1.142 51 T CB -0.094 68.799 68.868 0.041 0.000 0.866 51 T HN 0.885 nan 8.240 nan 0.000 0.444 52 S N 1.952 117.699 115.700 0.078 0.000 2.370 52 S HA -0.138 4.345 4.470 0.022 0.000 0.226 52 S C 2.319 176.962 174.600 0.072 0.000 1.033 52 S CA 1.368 59.618 58.200 0.084 0.000 1.011 52 S CB -1.141 62.144 63.200 0.141 0.000 0.852 52 S HN 0.482 nan 8.310 nan 0.000 0.457 53 V N 0.621 120.589 119.914 0.090 0.000 2.548 53 V HA 0.055 4.188 4.120 0.022 0.000 0.249 53 V C 2.308 178.436 176.094 0.057 0.000 1.055 53 V CA 2.037 64.377 62.300 0.067 0.000 1.065 53 V CB -0.830 31.045 31.823 0.087 0.000 0.681 53 V HN 0.341 nan 8.190 nan 0.000 0.462 54 K N 0.577 121.018 120.400 0.068 0.000 2.097 54 K HA -0.048 4.285 4.320 0.022 0.000 0.205 54 K C 2.216 178.854 176.600 0.064 0.000 1.050 54 K CA 1.683 58.011 56.287 0.068 0.000 0.938 54 K CB -0.240 32.298 32.500 0.065 0.000 0.718 54 K HN 0.574 nan 8.250 nan 0.000 0.442 55 K N -0.405 120.029 120.400 0.057 0.000 2.057 55 K HA -0.068 4.265 4.320 0.022 0.000 0.206 55 K C 2.132 178.776 176.600 0.073 0.000 1.050 55 K CA 1.202 57.525 56.287 0.059 0.000 0.935 55 K CB -0.183 32.342 32.500 0.042 0.000 0.715 55 K HN 0.148 nan 8.250 nan 0.000 0.439 56 A N 1.916 124.761 122.820 0.043 0.000 1.908 56 A HA -0.228 4.105 4.320 0.022 0.000 0.218 56 A C 1.910 179.541 177.584 0.078 0.000 1.181 56 A CA 1.624 53.678 52.037 0.028 0.000 0.627 56 A CB -0.412 18.565 19.000 -0.038 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.445 57 E N -1.147 119.088 120.200 0.059 0.000 2.150 57 E HA -0.223 4.141 4.350 0.022 0.000 0.193 57 E C 2.206 178.869 176.600 0.106 0.000 0.985 57 E CA 1.223 57.675 56.400 0.087 0.000 0.814 57 E CB -0.097 29.682 29.700 0.133 0.000 0.752 57 E HN 0.691 nan 8.360 nan 0.000 0.466 58 Q N 0.324 120.184 119.800 0.099 0.000 2.079 58 Q HA -0.200 4.153 4.340 0.022 0.000 0.200 58 Q C 1.797 177.842 176.000 0.075 0.000 0.974 58 Q CA 1.367 57.216 55.803 0.076 0.000 0.840 58 Q CB -0.446 28.335 28.738 0.071 0.000 0.898 58 Q HN 0.401 nan 8.270 nan 0.000 0.430 59 Y N 0.223 120.524 120.300 0.001 0.000 2.128 59 Y HA -0.219 4.342 4.550 0.019 0.000 0.284 59 Y C 1.659 177.554 175.900 -0.008 0.000 1.154 59 Y CA 2.016 60.112 58.100 -0.007 0.000 1.149 59 Y CB -0.210 38.241 38.460 -0.016 0.000 0.976 59 Y HN 0.158 nan 8.280 nan 0.000 0.505 60 L N -0.679 120.586 121.223 0.071 0.000 2.046 60 L HA -0.211 4.143 4.340 0.022 0.000 0.208 60 L C 2.451 179.291 176.870 -0.050 0.000 1.077 60 L CA 1.237 56.075 54.840 -0.003 0.000 0.747 60 L CB -0.823 41.269 42.059 0.055 0.000 0.896 60 L HN 0.337 nan 8.230 nan 0.000 0.432 61 L N -0.019 121.200 121.223 -0.007 0.000 2.079 61 L HA -0.219 4.134 4.340 0.022 0.000 0.210 61 L C 2.315 179.146 176.870 -0.066 0.000 1.081 61 L CA 1.814 56.644 54.840 -0.016 0.000 0.752 61 L CB -0.382 41.682 42.059 0.008 0.000 0.896 61 L HN 0.215 nan 8.230 nan 0.000 0.433 62 E N -0.861 119.270 120.200 -0.115 0.000 2.112 62 E HA -0.115 4.248 4.350 0.022 0.000 0.190 62 E C 1.537 178.024 176.600 -0.190 0.000 0.979 62 E CA 1.258 57.572 56.400 -0.144 0.000 0.814 62 E CB 0.007 29.610 29.700 -0.160 0.000 0.762 62 E HN 0.600 nan 8.360 nan 0.000 0.460 63 N N -0.031 118.496 118.700 -0.288 0.000 2.356 63 N HA 0.028 4.782 4.740 0.022 0.000 0.178 63 N C 0.076 175.497 175.510 -0.149 0.000 1.075 63 N CA 0.061 52.950 53.050 -0.268 0.000 0.889 63 N CB 0.539 38.740 38.487 -0.477 0.000 0.999 63 N HN 0.052 nan 8.380 nan 0.000 0.464 67 T N 0.153 114.688 114.554 -0.032 0.000 2.802 67 T HA 0.572 4.935 4.350 0.022 0.000 0.311 67 T C -1.377 173.296 174.700 -0.045 0.000 1.405 67 T CA -0.593 61.485 62.100 -0.038 0.000 1.016 67 T CB 1.822 70.672 68.868 -0.030 0.000 1.352 67 T HN -0.067 nan 8.240 nan 0.000 0.498 68 K N 1.862 122.222 120.400 -0.067 0.000 2.506 68 K HA 0.220 4.554 4.320 0.022 0.000 0.204 68 K C 0.625 177.143 176.600 -0.138 0.000 1.045 68 K CA -0.328 55.906 56.287 -0.088 0.000 1.074 68 K CB -0.038 32.403 32.500 -0.099 0.000 0.842 68 K HN 0.613 nan 8.250 nan 0.000 0.514 69 N N 0.923 119.557 118.700 -0.109 0.000 2.345 69 N HA -0.087 4.666 4.740 0.022 0.000 0.243 69 N C -0.519 174.946 175.510 -0.074 0.000 1.246 69 N CA 0.130 53.107 53.050 -0.122 0.000 0.863 69 N CB 0.377 38.848 38.487 -0.027 0.000 1.096 69 N HN -0.097 nan 8.380 nan 0.000 0.446 70 Y N 1.651 121.952 120.300 0.002 0.000 2.903 70 Y HA -0.084 4.481 4.550 0.026 0.000 0.338 70 Y C 0.957 176.860 175.900 0.005 0.000 1.265 70 Y CA 0.346 58.449 58.100 0.005 0.000 1.532 70 Y CB 0.300 38.764 38.460 0.007 0.000 1.293 70 Y HN 0.281 nan 8.280 nan 0.000 0.609 71 L N 1.775 123.115 121.223 0.196 0.000 2.469 71 L HA 0.494 4.847 4.340 0.022 0.000 0.253 71 L C 1.125 178.056 176.870 0.102 0.000 1.143 71 L CA -0.692 54.212 54.840 0.108 0.000 0.804 71 L CB 0.441 42.540 42.059 0.067 0.000 1.214 71 L HN 0.803 nan 8.230 nan 0.000 0.476 72 G N -0.277 108.565 108.800 0.071 0.000 2.572 72 G HA2 0.241 4.215 3.960 0.022 0.000 0.261 72 G HA3 0.241 4.215 3.960 0.022 0.000 0.261 72 G C 1.036 175.963 174.900 0.045 0.000 1.197 72 G CA -0.613 44.517 45.100 0.050 0.000 0.870 72 G HN 0.479 nan 8.290 nan 0.000 0.548 73 I N 1.001 121.574 120.570 0.005 0.000 2.236 73 I HA -0.178 4.005 4.170 0.022 0.000 0.249 73 I C 2.104 178.238 176.117 0.027 0.000 1.102 73 I CA 1.640 62.925 61.300 -0.025 0.000 1.365 73 I CB -0.800 37.139 38.000 -0.102 0.000 1.051 73 I HN 0.640 nan 8.210 nan 0.000 0.420 74 D N 0.045 120.491 120.400 0.077 0.000 2.339 74 D HA 0.216 4.869 4.640 0.022 0.000 0.217 74 D C 1.203 177.603 176.300 0.168 0.000 1.050 74 D CA 0.770 54.877 54.000 0.179 0.000 0.856 74 D CB 0.119 41.139 40.800 0.367 0.000 0.922 74 D HN 0.381 nan 8.370 nan 0.000 0.518 75 G N 1.413 110.276 108.800 0.104 0.000 2.632 75 G HA2 -0.250 3.723 3.960 0.022 0.000 0.224 75 G HA3 -0.250 3.723 3.960 0.022 0.000 0.224 75 G C -0.265 174.672 174.900 0.061 0.000 1.341 75 G CA -0.293 44.839 45.100 0.052 0.000 0.880 75 G HN 0.637 nan 8.290 nan 0.000 0.566 76 I N 1.915 122.499 120.570 0.022 0.000 2.452 76 I HA 0.478 4.661 4.170 0.022 0.000 0.287 76 I C -0.164 176.031 176.117 0.130 0.000 1.079 76 I CA -1.236 60.098 61.300 0.056 0.000 1.387 76 I CB 1.219 39.226 38.000 0.012 0.000 1.404 76 I HN 0.378 nan 8.210 nan 0.000 0.522 77 P HA -0.216 nan 4.420 nan 0.000 0.216 77 P C 1.100 178.441 177.300 0.070 0.000 1.153 77 P CA 1.409 64.560 63.100 0.086 0.000 0.858 77 P CB 0.112 31.847 31.700 0.057 0.000 0.789 78 E N -0.983 119.251 120.200 0.056 0.000 2.085 78 E HA -0.182 4.181 4.350 0.022 0.000 0.194 78 E C 1.938 178.543 176.600 0.008 0.000 0.994 78 E CA 0.870 57.282 56.400 0.019 0.000 0.801 78 E CB -0.699 29.006 29.700 0.008 0.000 0.743 78 E HN 0.248 nan 8.360 nan 0.000 0.453 79 F N 1.080 120.977 119.950 -0.088 0.000 2.095 79 F HA -0.150 4.390 4.527 0.021 0.000 0.298 79 F C 2.185 177.944 175.800 -0.067 0.000 1.104 79 F CA 2.007 59.932 58.000 -0.126 0.000 1.232 79 F CB -0.630 38.290 39.000 -0.134 0.000 0.987 79 F HN -0.015 nan 8.300 nan 0.000 0.475 80 G N 0.785 109.624 108.800 0.065 0.000 2.459 80 G HA2 -0.334 3.639 3.960 0.022 0.000 0.217 80 G HA3 -0.334 3.639 3.960 0.022 0.000 0.217 80 G C 1.661 176.509 174.900 -0.086 0.000 1.183 80 G CA 1.111 46.210 45.100 -0.002 0.000 0.776 80 G HN 0.529 nan 8.290 nan 0.000 0.552 81 R N -0.469 119.997 120.500 -0.057 0.000 2.096 81 R HA -0.002 4.351 4.340 0.022 0.000 0.235 81 R C 2.430 178.678 176.300 -0.087 0.000 1.127 81 R CA 1.558 57.627 56.100 -0.051 0.000 0.968 81 R CB -1.269 29.014 30.300 -0.030 0.000 0.861 81 R HN 0.289 nan 8.270 nan 0.000 0.440 82 C N 1.006 120.218 119.300 -0.147 0.000 2.429 82 C HA -0.102 4.371 4.460 0.022 0.000 0.277 82 C C 3.135 178.006 174.990 -0.198 0.000 1.262 82 C CA 1.520 60.431 59.018 -0.178 0.000 1.733 82 C CB -0.876 26.717 27.740 -0.246 0.000 2.010 82 C HN 0.774 nan 8.230 nan 0.000 0.483 83 T N 0.939 115.315 114.554 -0.298 0.000 2.777 83 T HA -0.215 4.148 4.350 0.022 0.000 0.266 83 T C 1.841 176.447 174.700 -0.157 0.000 1.040 83 T CA 2.026 63.995 62.100 -0.218 0.000 1.141 83 T CB -0.429 68.269 68.868 -0.283 0.000 0.868 83 T HN 0.814 nan 8.240 nan 0.000 0.444 84 Q N -0.039 119.699 119.800 -0.103 0.000 2.291 84 Q HA -0.024 4.329 4.340 0.022 0.000 0.205 84 Q C 2.186 178.188 176.000 0.002 0.000 0.970 84 Q CA 1.354 57.136 55.803 -0.035 0.000 0.876 84 Q CB -0.295 28.554 28.738 0.185 0.000 0.935 84 Q HN 0.629 nan 8.270 nan 0.000 0.455 85 E N 1.109 121.303 120.200 -0.010 0.000 2.046 85 E HA -0.059 4.305 4.350 0.022 0.000 0.190 85 E C 2.022 178.613 176.600 -0.015 0.000 0.982 85 E CA 0.607 57.015 56.400 0.012 0.000 0.800 85 E CB 0.030 29.728 29.700 -0.003 0.000 0.756 85 E HN 0.330 nan 8.360 nan 0.000 0.449 86 L N 0.434 121.631 121.223 -0.043 0.000 2.083 86 L HA -0.209 4.145 4.340 0.022 0.000 0.209 86 L C 2.060 178.888 176.870 -0.071 0.000 1.083 86 L CA 0.544 55.371 54.840 -0.022 0.000 0.752 86 L CB -0.081 41.986 42.059 0.014 0.000 0.899 86 L HN 0.251 nan 8.230 nan 0.000 0.433 87 L N -1.356 119.738 121.223 -0.214 0.000 2.023 87 L HA -0.129 4.225 4.340 0.022 0.000 0.205 87 L C 2.051 178.635 176.870 -0.477 0.000 1.073 87 L CA 1.907 56.497 54.840 -0.416 0.000 0.745 87 L CB -1.097 40.451 42.059 -0.852 0.000 0.900 87 L HN 0.112 nan 8.230 nan 0.000 0.435 88 F N -0.604 119.330 119.950 -0.026 0.000 2.746 88 F HA 0.511 5.052 4.527 0.023 0.000 0.297 88 F C 1.308 177.088 175.800 -0.034 0.000 1.113 88 F CA 0.109 58.080 58.000 -0.050 0.000 1.367 88 F CB -0.558 38.409 39.000 -0.055 0.000 1.111 88 F HN 0.143 nan 8.300 nan 0.000 0.590 89 G N 0.351 109.214 108.800 0.106 0.000 2.629 89 G HA2 -0.174 3.799 3.960 0.022 0.000 0.686 89 G HA3 -0.174 3.799 3.960 0.022 0.000 0.686 89 G C 0.143 175.085 174.900 0.069 0.000 1.232 89 G CA -0.781 44.361 45.100 0.071 0.000 0.803 89 G HN 0.083 nan 8.290 nan 0.000 0.638 90 K N 0.298 120.723 120.400 0.041 0.000 2.217 90 K HA 0.217 4.550 4.320 0.022 0.000 0.202 90 K C 2.220 178.836 176.600 0.027 0.000 1.051 90 K CA 1.597 57.903 56.287 0.031 0.000 0.952 90 K CB 0.132 32.643 32.500 0.019 0.000 0.736 90 K HN 0.932 nan 8.250 nan 0.000 0.453 91 G N -0.167 108.649 108.800 0.025 0.000 3.575 91 G HA2 0.009 3.982 3.960 0.022 0.000 0.273 91 G HA3 0.009 3.982 3.960 0.022 0.000 0.273 91 G C -0.332 174.576 174.900 0.013 0.000 1.053 91 G CA -0.380 44.729 45.100 0.015 0.000 0.803 91 G HN 0.163 nan 8.290 nan 0.000 0.528 92 S N 0.497 116.215 115.700 0.029 0.000 2.563 92 S HA 0.300 4.783 4.470 0.022 0.000 0.294 92 S C 1.945 176.530 174.600 -0.025 0.000 1.279 92 S CA 0.353 58.563 58.200 0.015 0.000 1.069 92 S CB 0.815 64.055 63.200 0.065 0.000 0.828 92 S HN 0.568 nan 8.310 nan 0.000 0.497 93 A N 5.855 128.649 122.820 -0.044 0.000 1.940 93 A HA -0.062 4.271 4.320 0.022 0.000 0.219 93 A C 2.055 179.586 177.584 -0.089 0.000 1.176 93 A CA 1.524 53.528 52.037 -0.056 0.000 0.631 93 A CB -0.699 18.270 19.000 -0.053 0.000 0.814 93 A HN 0.903 nan 8.150 nan 0.000 0.446 94 L N -0.887 120.244 121.223 -0.154 0.000 2.127 94 L HA -0.206 4.148 4.340 0.022 0.000 0.211 94 L C 2.392 179.161 176.870 -0.167 0.000 1.089 94 L CA 1.316 56.015 54.840 -0.236 0.000 0.757 94 L CB -0.686 41.058 42.059 -0.524 0.000 0.899 94 L HN 0.402 nan 8.230 nan 0.000 0.434 95 I N -0.188 120.322 120.570 -0.100 0.000 2.339 95 I HA -0.193 3.991 4.170 0.022 0.000 0.245 95 I C 2.007 178.102 176.117 -0.038 0.000 1.096 95 I CA 1.218 62.493 61.300 -0.042 0.000 1.408 95 I CB -0.337 37.670 38.000 0.012 0.000 1.092 95 I HN 0.289 nan 8.210 nan 0.000 0.423 96 N N 0.890 119.569 118.700 -0.034 0.000 2.166 96 N HA -0.183 4.571 4.740 0.022 0.000 0.186 96 N C 0.826 176.317 175.510 -0.032 0.000 1.019 96 N CA 1.219 54.253 53.050 -0.027 0.000 0.856 96 N CB -0.020 38.453 38.487 -0.022 0.000 0.993 96 N HN 0.265 nan 8.380 nan 0.000 0.426 97 D N 0.410 120.785 120.400 -0.043 0.000 2.349 97 D HA 0.014 4.667 4.640 0.022 0.000 0.224 97 D C 0.012 176.286 176.300 -0.043 0.000 1.029 97 D CA 0.431 54.406 54.000 -0.040 0.000 0.879 97 D CB 0.116 40.889 40.800 -0.045 0.000 0.906 97 D HN -0.084 nan 8.370 nan 0.000 0.528 98 K N 0.464 120.834 120.400 -0.051 0.000 3.257 98 K HA -0.218 4.115 4.320 0.022 0.000 0.270 98 K C 0.070 176.631 176.600 -0.064 0.000 0.984 98 K CA 0.266 56.520 56.287 -0.054 0.000 0.739 98 K CB -1.507 30.970 32.500 -0.038 0.000 1.351 98 K HN 0.447 nan 8.250 nan 0.000 0.463 99 R N -0.971 119.478 120.500 -0.085 0.000 2.552 99 R HA 0.567 4.920 4.340 0.022 0.000 0.314 99 R C 0.146 176.381 176.300 -0.109 0.000 1.041 99 R CA 0.105 56.155 56.100 -0.083 0.000 1.076 99 R CB 0.846 31.101 30.300 -0.076 0.000 1.290 99 R HN 0.179 nan 8.270 nan 0.000 0.563 100 A N 1.371 124.118 122.820 -0.122 0.000 2.414 100 A HA 0.764 5.098 4.320 0.022 0.000 0.306 100 A C -1.006 176.476 177.584 -0.169 0.000 1.054 100 A CA -0.971 50.996 52.037 -0.117 0.000 0.724 100 A CB 1.500 20.446 19.000 -0.091 0.000 1.267 100 A HN 0.146 nan 8.150 nan 0.000 0.418 101 R N 0.887 121.229 120.500 -0.263 0.000 2.574 101 R HA 0.648 5.001 4.340 0.022 0.000 0.288 101 R C -1.425 174.583 176.300 -0.488 0.000 1.004 101 R CA -0.399 55.346 56.100 -0.592 0.000 0.895 101 R CB 1.940 31.520 30.300 -1.200 0.000 1.191 101 R HN 0.705 nan 8.270 nan 0.000 0.444 102 T N 1.261 115.617 114.554 -0.330 0.000 2.792 102 T HA 0.618 4.981 4.350 0.022 0.000 0.280 102 T C -0.621 174.209 174.700 0.216 0.000 0.990 102 T CA -0.540 61.554 62.100 -0.009 0.000 0.960 102 T CB 1.728 70.620 68.868 0.040 0.000 0.939 102 T HN 0.600 nan 8.240 nan 0.000 0.439 103 A N 3.327 126.371 122.820 0.374 0.000 2.287 103 A HA 0.575 4.909 4.320 0.022 0.000 0.317 103 A C 0.079 177.844 177.584 0.302 0.000 1.220 103 A CA -0.727 51.549 52.037 0.398 0.000 0.835 103 A CB 0.750 19.958 19.000 0.346 0.000 1.180 103 A HN 0.791 nan 8.150 nan 0.000 0.500 104 Q N 1.878 121.836 119.800 0.263 0.000 2.332 104 Q HA 0.426 4.779 4.340 0.022 0.000 0.263 104 Q C -0.142 175.918 176.000 0.100 0.000 0.979 104 Q CA 0.435 56.333 55.803 0.158 0.000 0.885 104 Q CB 0.518 29.176 28.738 -0.133 0.000 1.218 104 Q HN 0.822 nan 8.270 nan 0.000 0.405 105 T N 0.578 115.170 114.554 0.063 0.000 2.883 105 T HA 0.546 4.909 4.350 0.022 0.000 0.296 105 T C -2.741 171.891 174.700 -0.113 0.000 1.117 105 T CA -2.018 60.094 62.100 0.019 0.000 1.006 105 T CB 1.779 70.712 68.868 0.109 0.000 1.191 105 T HN 0.489 nan 8.240 nan 0.000 0.508 106 P HA 0.372 nan 4.420 nan 0.000 0.256 106 P C 0.785 178.015 177.300 -0.116 0.000 1.688 106 P CA 0.814 63.773 63.100 -0.235 0.000 1.162 106 P CB -0.627 30.842 31.700 -0.385 0.000 1.870 107 G N 2.834 111.594 108.800 -0.067 0.000 2.795 107 G HA2 -0.144 3.830 3.960 0.022 0.000 0.664 107 G HA3 -0.144 3.830 3.960 0.022 0.000 0.664 107 G C 0.916 175.799 174.900 -0.029 0.000 1.381 107 G CA -0.497 44.578 45.100 -0.041 0.000 0.853 107 G HN 0.432 nan 8.290 nan 0.000 0.545 108 G N -1.348 107.413 108.800 -0.064 0.000 2.422 108 G HA2 0.092 4.065 3.960 0.022 0.000 0.218 108 G HA3 0.092 4.065 3.960 0.022 0.000 0.218 108 G C 1.817 176.718 174.900 0.001 0.000 1.140 108 G CA 2.328 47.390 45.100 -0.063 0.000 0.775 108 G HN 1.237 nan 8.290 nan 0.000 0.545 109 T N 0.907 115.474 114.554 0.022 0.000 2.821 109 T HA -0.021 4.342 4.350 0.022 0.000 0.267 109 T C 2.499 177.241 174.700 0.069 0.000 1.046 109 T CA 1.292 63.463 62.100 0.118 0.000 1.139 109 T CB -0.405 68.581 68.868 0.196 0.000 0.871 109 T HN 0.333 nan 8.240 nan 0.000 0.454 110 G N 0.974 109.797 108.800 0.037 0.000 2.422 110 G HA2 0.013 3.986 3.960 0.022 0.000 0.218 110 G HA3 0.013 3.986 3.960 0.022 0.000 0.218 110 G C 1.784 176.739 174.900 0.092 0.000 1.140 110 G CA 0.791 45.917 45.100 0.043 0.000 0.775 110 G HN 0.571 nan 8.290 nan 0.000 0.545 111 A N 0.495 123.366 122.820 0.085 0.000 1.930 111 A HA 0.161 4.494 4.320 0.022 0.000 0.217 111 A C 2.392 180.051 177.584 0.125 0.000 1.175 111 A CA 1.025 53.132 52.037 0.116 0.000 0.627 111 A CB -0.317 18.747 19.000 0.106 0.000 0.815 111 A HN 0.349 nan 8.150 nan 0.000 0.443 112 L N -1.140 120.144 121.223 0.102 0.000 2.093 112 L HA -0.137 4.216 4.340 0.022 0.000 0.208 112 L C 2.734 179.601 176.870 -0.004 0.000 1.085 112 L CA 1.540 56.424 54.840 0.074 0.000 0.755 112 L CB -0.362 41.724 42.059 0.045 0.000 0.904 112 L HN 0.385 nan 8.230 nan 0.000 0.435 113 R N 0.767 121.267 120.500 -0.000 0.000 2.075 113 R HA -0.135 4.219 4.340 0.022 0.000 0.232 113 R C 2.133 178.484 176.300 0.084 0.000 1.126 113 R CA 2.104 58.206 56.100 0.003 0.000 0.963 113 R CB -0.957 29.357 30.300 0.023 0.000 0.858 113 R HN 0.335 nan 8.270 nan 0.000 0.435 114 V N -1.285 118.704 119.914 0.126 0.000 2.515 114 V HA 0.020 4.154 4.120 0.022 0.000 0.250 114 V C 2.133 178.342 176.094 0.191 0.000 1.058 114 V CA 1.629 64.014 62.300 0.143 0.000 1.064 114 V CB -1.145 30.762 31.823 0.140 0.000 0.675 114 V HN 0.333 nan 8.190 nan 0.000 0.461 115 A N 0.897 123.842 122.820 0.208 0.000 1.873 115 A HA 0.116 4.449 4.320 0.022 0.000 0.215 115 A C 2.562 180.361 177.584 0.358 0.000 1.186 115 A CA 2.338 54.555 52.037 0.299 0.000 0.616 115 A CB -1.215 17.963 19.000 0.296 0.000 0.823 115 A HN 0.977 nan 8.150 nan 0.000 0.442 116 A N 0.249 123.241 122.820 0.287 0.000 1.892 116 A HA -0.256 4.077 4.320 0.022 0.000 0.218 116 A C 1.782 179.491 177.584 0.208 0.000 1.188 116 A CA 2.219 54.426 52.037 0.284 0.000 0.631 116 A CB -0.774 18.325 19.000 0.166 0.000 0.822 116 A HN 0.464 nan 8.150 nan 0.000 0.447 117 D N -1.369 119.133 120.400 0.170 0.000 2.117 117 D HA -0.101 4.552 4.640 0.022 0.000 0.198 117 D C 1.611 178.006 176.300 0.157 0.000 0.982 117 D CA 1.322 55.400 54.000 0.130 0.000 0.828 117 D CB -0.457 40.404 40.800 0.103 0.000 0.967 117 D HN 0.490 nan 8.370 nan 0.000 0.464 118 F N 1.113 121.104 119.950 0.068 0.000 2.069 118 F HA -0.192 4.349 4.527 0.023 0.000 0.298 118 F C 1.899 177.747 175.800 0.079 0.000 1.113 118 F CA 1.037 59.075 58.000 0.064 0.000 1.214 118 F CB -0.375 38.674 39.000 0.081 0.000 0.978 118 F HN -0.124 nan 8.300 nan 0.000 0.474 119 L N 0.906 122.124 121.223 -0.009 0.000 2.046 119 L HA -0.113 4.240 4.340 0.022 0.000 0.208 119 L C 2.754 179.563 176.870 -0.101 0.000 1.077 119 L CA 1.948 56.714 54.840 -0.124 0.000 0.747 119 L CB -1.959 40.181 42.059 0.134 0.000 0.896 119 L HN 0.336 nan 8.230 nan 0.000 0.432 120 A N -1.093 121.724 122.820 -0.005 0.000 1.969 120 A HA -0.152 4.181 4.320 0.022 0.000 0.218 120 A C 2.159 179.721 177.584 -0.037 0.000 1.169 120 A CA 1.341 53.377 52.037 -0.001 0.000 0.635 120 A CB -0.228 18.797 19.000 0.041 0.000 0.810 120 A HN 0.345 nan 8.150 nan 0.000 0.445 121 K N -0.512 119.849 120.400 -0.065 0.000 2.308 121 K HA 0.119 4.452 4.320 0.022 0.000 0.197 121 K C 0.615 177.150 176.600 -0.109 0.000 1.049 121 K CA 0.559 56.808 56.287 -0.063 0.000 0.991 121 K CB -0.151 32.331 32.500 -0.030 0.000 0.836 121 K HN 0.463 nan 8.250 nan 0.000 0.500 122 N N 1.190 119.753 118.700 -0.228 0.000 2.205 122 N HA -0.004 4.749 4.740 0.022 0.000 0.201 122 N C 0.538 175.911 175.510 -0.229 0.000 1.128 122 N CA 0.373 53.268 53.050 -0.259 0.000 0.867 122 N CB 1.084 39.324 38.487 -0.411 0.000 0.996 122 N HN 0.307 nan 8.380 nan 0.000 0.503 123 T N -2.401 112.031 114.554 -0.202 0.000 2.716 123 T HA 0.316 4.679 4.350 0.022 0.000 0.286 123 T C 0.393 175.060 174.700 -0.055 0.000 1.052 123 T CA -0.614 61.418 62.100 -0.113 0.000 1.024 123 T CB 1.486 70.289 68.868 -0.107 0.000 1.349 123 T HN -0.074 nan 8.240 nan 0.000 0.525 124 S N -0.025 115.666 115.700 -0.015 0.000 2.561 124 S HA 0.384 4.867 4.470 0.022 0.000 0.245 124 S C 0.653 175.267 174.600 0.023 0.000 1.001 124 S CA -0.162 58.041 58.200 0.005 0.000 1.002 124 S CB -0.969 62.241 63.200 0.016 0.000 0.805 124 S HN 1.239 nan 8.310 nan 0.000 0.458 125 V N -0.043 119.884 119.914 0.023 0.000 2.715 125 V HA 0.556 4.689 4.120 0.022 0.000 0.299 125 V C -0.255 175.855 176.094 0.027 0.000 1.054 125 V CA -0.392 61.934 62.300 0.044 0.000 1.077 125 V CB 0.784 32.640 31.823 0.056 0.000 0.972 125 V HN 0.263 nan 8.190 nan 0.000 0.484 134 W N 3.896 125.025 121.300 -0.285 0.000 2.332 134 W HA 0.699 5.373 4.660 0.022 0.000 0.306 134 W C -0.117 176.312 176.519 -0.151 0.000 1.149 134 W CA -0.382 56.857 57.345 -0.176 0.000 1.271 134 W CB 1.525 30.873 29.460 -0.187 0.000 1.243 134 W HN 0.372 nan 8.180 nan 0.000 0.459 135 V N 3.971 123.824 119.914 -0.102 0.000 2.581 135 V HA 0.367 4.501 4.120 0.022 0.000 0.303 135 V C 0.388 176.192 176.094 -0.482 0.000 1.041 135 V CA -1.056 61.122 62.300 -0.203 0.000 0.907 135 V CB 1.702 33.427 31.823 -0.164 0.000 0.994 135 V HN 0.571 nan 8.190 nan 0.000 0.442 136 S N 3.152 118.435 115.700 -0.695 0.000 2.584 136 S HA 0.223 4.706 4.470 0.022 0.000 0.270 136 S C -0.162 174.167 174.600 -0.450 0.000 1.346 136 S CA -0.350 57.200 58.200 -1.083 0.000 1.018 136 S CB 0.494 63.179 63.200 -0.857 0.000 0.899 136 S HN 0.790 nan 8.310 nan 0.000 0.542 137 N N 2.237 120.754 118.700 -0.305 0.000 2.524 137 N HA 0.512 5.265 4.740 0.022 0.000 0.261 137 N C -2.677 172.891 175.510 0.097 0.000 0.998 137 N CA -1.958 51.059 53.050 -0.055 0.000 0.915 137 N CB 1.599 40.077 38.487 -0.015 0.000 1.187 137 N HN 0.468 nan 8.380 nan 0.000 0.507 138 P HA 0.414 nan 4.420 nan 0.000 0.284 138 P C -0.809 176.533 177.300 0.069 0.000 1.292 138 P CA -0.442 62.724 63.100 0.109 0.000 0.800 138 P CB 1.682 33.519 31.700 0.228 0.000 1.188 139 S N -1.885 113.854 115.700 0.065 0.000 2.672 139 S HA 0.381 4.865 4.470 0.022 0.000 0.271 139 S C -1.926 172.789 174.600 0.192 0.000 1.171 139 S CA -0.674 57.584 58.200 0.096 0.000 0.817 139 S CB 0.037 63.370 63.200 0.222 0.000 1.150 139 S HN 0.453 nan 8.310 nan 0.000 0.478 140 W N 4.525 125.871 121.300 0.077 0.000 2.347 140 W HA 0.316 4.990 4.660 0.023 0.000 0.333 140 W C -1.749 174.755 176.519 -0.025 0.000 1.383 140 W CA -1.520 55.784 57.345 -0.070 0.000 1.283 140 W CB 0.313 29.632 29.460 -0.234 0.000 1.253 140 W HN 0.519 nan 8.180 nan 0.000 0.563 141 P HA -0.276 nan 4.420 nan 0.000 0.218 141 P C 1.086 178.052 177.300 -0.556 0.000 1.148 141 P CA 1.925 64.832 63.100 -0.321 0.000 0.822 141 P CB 0.218 31.786 31.700 -0.220 0.000 0.784 142 N N -0.944 117.020 118.700 -1.227 0.000 2.520 142 N HA -0.131 4.623 4.740 0.022 0.000 0.185 142 N C 1.692 176.729 175.510 -0.787 0.000 1.068 142 N CA 0.569 52.918 53.050 -1.169 0.000 0.911 142 N CB -0.763 36.675 38.487 -1.748 0.000 0.961 142 N HN 0.299 nan 8.380 nan 0.000 0.446 143 H N -0.489 118.237 119.070 -0.573 0.000 2.321 143 H HA -0.082 4.487 4.556 0.023 0.000 0.300 143 H C 1.983 177.308 175.328 -0.004 0.000 1.087 143 H CA 1.312 57.283 56.048 -0.129 0.000 1.319 143 H CB 0.227 30.073 29.762 0.140 0.000 1.379 143 H HN 0.146 nan 8.280 nan 0.000 0.501 144 K N 0.394 120.851 120.400 0.094 0.000 2.026 144 K HA -0.132 4.201 4.320 0.022 0.000 0.208 144 K C 2.278 178.884 176.600 0.011 0.000 1.048 144 K CA 1.622 57.955 56.287 0.076 0.000 0.929 144 K CB 0.090 32.585 32.500 -0.007 0.000 0.713 144 K HN 0.171 nan 8.250 nan 0.000 0.439 145 S N 0.536 116.178 115.700 -0.096 0.000 2.382 145 S HA -0.123 4.360 4.470 0.022 0.000 0.228 145 S C 2.014 176.541 174.600 -0.122 0.000 1.027 145 S CA 1.299 59.432 58.200 -0.113 0.000 0.991 145 S CB -0.282 62.820 63.200 -0.165 0.000 0.823 145 S HN 0.097 nan 8.310 nan 0.000 0.469 146 V N 1.324 121.114 119.914 -0.207 0.000 2.237 146 V HA -0.158 3.976 4.120 0.022 0.000 0.245 146 V C 2.030 177.967 176.094 -0.261 0.000 1.046 146 V CA 1.807 63.931 62.300 -0.293 0.000 1.007 146 V CB -0.906 30.628 31.823 -0.482 0.000 0.638 146 V HN 0.396 nan 8.190 nan 0.000 0.445 147 F N 0.583 120.540 119.950 0.010 0.000 2.171 147 F HA -0.108 4.433 4.527 0.023 0.000 0.300 147 F C 2.289 178.079 175.800 -0.017 0.000 1.090 147 F CA 1.468 59.470 58.000 0.002 0.000 1.293 147 F CB -1.034 37.956 39.000 -0.017 0.000 1.013 147 F HN 0.186 nan 8.300 nan 0.000 0.486 148 N N -0.091 118.680 118.700 0.119 0.000 2.120 148 N HA -0.173 4.580 4.740 0.022 0.000 0.188 148 N C 2.027 177.553 175.510 0.026 0.000 1.024 148 N CA 1.423 54.503 53.050 0.050 0.000 0.852 148 N CB -0.147 38.347 38.487 0.011 0.000 1.003 148 N HN 0.289 nan 8.380 nan 0.000 0.424 149 S N 0.458 116.160 115.700 0.004 0.000 2.442 149 S HA -0.019 4.465 4.470 0.022 0.000 0.236 149 S C 1.878 176.488 174.600 0.016 0.000 1.007 149 S CA 0.852 59.050 58.200 -0.003 0.000 0.965 149 S CB -0.089 63.097 63.200 -0.023 0.000 0.773 149 S HN 0.318 nan 8.310 nan 0.000 0.504 150 A N 0.718 123.561 122.820 0.038 0.000 2.208 150 A HA 0.553 4.887 4.320 0.022 0.000 0.209 150 A C 1.828 179.444 177.584 0.054 0.000 1.161 150 A CA 0.663 52.734 52.037 0.057 0.000 0.782 150 A CB -0.989 18.071 19.000 0.100 0.000 0.816 150 A HN 1.527 nan 8.150 nan 0.000 0.477 151 G N -1.625 107.203 108.800 0.047 0.000 2.176 151 G HA2 -0.190 3.784 3.960 0.022 0.000 0.232 151 G HA3 -0.190 3.784 3.960 0.022 0.000 0.232 151 G C 0.210 175.130 174.900 0.034 0.000 0.986 151 G CA 0.268 45.387 45.100 0.032 0.000 0.643 151 G HN 0.386 nan 8.290 nan 0.000 0.522 155 V N 4.089 123.884 119.914 -0.197 0.000 2.384 155 V HA 0.702 4.836 4.120 0.022 0.000 0.287 155 V C -0.140 175.719 176.094 -0.392 0.000 1.020 155 V CA -0.810 61.318 62.300 -0.287 0.000 0.850 155 V CB 1.302 33.035 31.823 -0.151 0.000 0.987 155 V HN 0.564 nan 8.190 nan 0.000 0.436 156 R N 2.728 122.822 120.500 -0.677 0.000 2.828 156 R HA 0.707 5.060 4.340 0.022 0.000 0.264 156 R C -0.626 175.305 176.300 -0.615 0.000 1.022 156 R CA -0.759 54.841 56.100 -0.833 0.000 1.021 156 R CB 2.203 31.515 30.300 -1.645 0.000 1.163 156 R HN 0.745 nan 8.270 nan 0.000 0.494 157 E N 1.010 121.031 120.200 -0.298 0.000 2.238 157 E HA 0.296 4.660 4.350 0.022 0.000 0.267 157 E C -1.104 175.655 176.600 0.264 0.000 0.887 157 E CA -0.749 55.622 56.400 -0.049 0.000 0.769 157 E CB 1.985 31.629 29.700 -0.095 0.000 1.187 157 E HN 0.433 nan 8.360 nan 0.000 0.416 158 Y N 0.105 120.555 120.300 0.250 0.000 2.457 158 Y HA 0.764 5.327 4.550 0.022 0.000 0.333 158 Y C 0.105 176.094 175.900 0.147 0.000 1.119 158 Y CA -1.430 56.791 58.100 0.201 0.000 1.143 158 Y CB 0.617 39.132 38.460 0.093 0.000 1.230 158 Y HN 0.513 nan 8.280 nan 0.000 0.469 159 A N 1.840 124.833 122.820 0.288 0.000 2.409 159 A HA 0.339 4.673 4.320 0.022 0.000 0.246 159 A C -0.507 177.278 177.584 0.334 0.000 1.099 159 A CA 0.643 52.805 52.037 0.209 0.000 0.789 159 A CB -0.111 18.973 19.000 0.138 0.000 1.053 159 A HN 1.092 nan 8.150 nan 0.000 0.503 160 Y N -1.799 118.554 120.300 0.089 0.000 3.194 160 Y HA 0.135 4.698 4.550 0.022 0.000 0.205 160 Y C -0.476 175.485 175.900 0.103 0.000 1.058 160 Y CA 0.036 58.190 58.100 0.090 0.000 1.568 160 Y CB 0.082 38.528 38.460 -0.023 0.000 1.421 160 Y HN 0.650 nan 8.280 nan 0.000 0.394 161 Y N 3.744 124.122 120.300 0.130 0.000 2.365 161 Y HA 0.369 4.932 4.550 0.023 0.000 0.340 161 Y C -0.444 175.460 175.900 0.005 0.000 1.016 161 Y CA -1.283 56.852 58.100 0.057 0.000 1.196 161 Y CB 0.461 39.026 38.460 0.174 0.000 1.167 161 Y HN 0.148 nan 8.280 nan 0.000 0.509 162 D N 5.310 125.411 120.400 -0.499 0.000 2.422 162 D HA 0.227 4.880 4.640 0.022 0.000 0.227 162 D C 0.782 176.433 176.300 -1.082 0.000 1.190 162 D CA 0.330 53.995 54.000 -0.559 0.000 0.905 162 D CB 0.915 41.516 40.800 -0.332 0.000 1.034 162 D HN 0.757 nan 8.370 nan 0.000 0.507 163 A N 3.955 126.180 122.820 -0.992 0.000 2.019 163 A HA -0.181 4.153 4.320 0.022 0.000 0.219 163 A C 1.905 179.082 177.584 -0.678 0.000 1.164 163 A CA 1.345 52.864 52.037 -0.863 0.000 0.644 163 A CB -0.294 18.495 19.000 -0.351 0.000 0.805 163 A HN 0.690 nan 8.150 nan 0.000 0.449 164 E N -0.042 119.833 120.200 -0.542 0.000 2.008 164 E HA -0.158 4.205 4.350 0.022 0.000 0.191 164 E C 1.019 177.254 176.600 -0.608 0.000 0.986 164 E CA 1.260 57.386 56.400 -0.457 0.000 0.807 164 E CB -0.104 29.429 29.700 -0.277 0.000 0.766 164 E HN 0.594 nan 8.360 nan 0.000 0.450 165 N N -0.143 118.278 118.700 -0.466 0.000 2.383 165 N HA 0.037 4.791 4.740 0.022 0.000 0.192 165 N C -1.044 174.288 175.510 -0.296 0.000 1.141 165 N CA 0.329 53.182 53.050 -0.329 0.000 0.851 165 N CB 0.051 38.443 38.487 -0.160 0.000 0.976 165 N HN 0.253 nan 8.380 nan 0.000 0.465 166 H N -1.553 117.339 119.070 -0.297 0.000 2.591 166 H HA -0.175 4.395 4.556 0.022 0.000 0.325 166 H C -0.110 175.246 175.328 0.047 0.000 1.096 166 H CA 1.019 56.984 56.048 -0.137 0.000 1.108 166 H CB -1.699 27.708 29.762 -0.591 0.000 1.590 166 H HN 0.079 nan 8.280 nan 0.000 0.399 167 T N -0.454 114.133 114.554 0.054 0.000 2.671 167 T HA 0.445 4.809 4.350 0.022 0.000 0.300 167 T C -0.912 173.785 174.700 -0.004 0.000 1.238 167 T CA -0.920 61.212 62.100 0.053 0.000 1.020 167 T CB 1.405 70.263 68.868 -0.017 0.000 1.503 167 T HN 0.282 nan 8.240 nan 0.000 0.497 168 L N 2.758 123.920 121.223 -0.102 0.000 2.283 168 L HA 0.382 4.735 4.340 0.022 0.000 0.287 168 L C -0.523 176.254 176.870 -0.157 0.000 1.073 168 L CA -0.292 54.382 54.840 -0.277 0.000 0.822 168 L CB 0.610 42.455 42.059 -0.357 0.000 1.186 168 L HN 0.641 nan 8.230 nan 0.000 0.436 169 D N 4.399 124.716 120.400 -0.138 0.000 2.470 169 D HA -0.056 4.597 4.640 0.022 0.000 0.226 169 D C 0.855 177.178 176.300 0.038 0.000 1.196 169 D CA -0.050 53.921 54.000 -0.048 0.000 0.979 169 D CB 0.358 41.122 40.800 -0.059 0.000 1.059 169 D HN 0.458 nan 8.370 nan 0.000 0.515 170 F N 2.625 122.504 119.950 -0.119 0.000 2.102 170 F HA -0.191 4.350 4.527 0.022 0.000 0.298 170 F C 1.729 177.505 175.800 -0.039 0.000 1.105 170 F CA 1.234 59.183 58.000 -0.085 0.000 1.239 170 F CB 0.132 39.087 39.000 -0.074 0.000 0.991 170 F HN 0.322 nan 8.300 nan 0.000 0.474 171 D N 0.202 120.624 120.400 0.038 0.000 2.092 171 D HA -0.210 4.444 4.640 0.022 0.000 0.193 171 D C 2.380 178.636 176.300 -0.074 0.000 0.994 171 D CA 1.684 55.654 54.000 -0.051 0.000 0.828 171 D CB -0.860 39.938 40.800 -0.004 0.000 0.963 171 D HN 0.337 nan 8.370 nan 0.000 0.450 172 A N 1.235 124.035 122.820 -0.032 0.000 1.940 172 A HA -0.142 4.191 4.320 0.022 0.000 0.219 172 A C 2.306 179.885 177.584 -0.009 0.000 1.176 172 A CA 0.886 52.914 52.037 -0.014 0.000 0.631 172 A CB -0.849 18.154 19.000 0.005 0.000 0.814 172 A HN 0.241 nan 8.150 nan 0.000 0.446 173 L N 0.282 121.495 121.223 -0.017 0.000 1.943 173 L HA -0.222 4.132 4.340 0.022 0.000 0.215 173 L C 2.661 179.449 176.870 -0.136 0.000 1.074 173 L CA 2.463 57.307 54.840 0.007 0.000 0.759 173 L CB -0.443 41.623 42.059 0.012 0.000 0.888 173 L HN 0.664 nan 8.230 nan 0.000 0.433 174 I N -2.253 118.127 120.570 -0.316 0.000 2.335 174 I HA -0.277 3.906 4.170 0.022 0.000 0.251 174 I C 1.978 178.001 176.117 -0.155 0.000 1.129 174 I CA 1.634 62.762 61.300 -0.286 0.000 1.402 174 I CB -0.732 37.025 38.000 -0.404 0.000 1.069 174 I HN 0.333 nan 8.210 nan 0.000 0.424 175 N N 1.740 120.367 118.700 -0.122 0.000 2.244 175 N HA -0.119 4.634 4.740 0.022 0.000 0.183 175 N C 2.031 177.509 175.510 -0.052 0.000 1.016 175 N CA 1.872 54.881 53.050 -0.069 0.000 0.866 175 N CB -0.317 38.143 38.487 -0.046 0.000 0.980 175 N HN 0.609 nan 8.380 nan 0.000 0.430 176 S N 0.208 115.883 115.700 -0.042 0.000 2.446 176 S HA 0.079 4.562 4.470 0.022 0.000 0.225 176 S C 1.794 176.271 174.600 -0.205 0.000 1.016 176 S CA 0.130 58.318 58.200 -0.022 0.000 0.943 176 S CB -0.051 63.217 63.200 0.113 0.000 0.786 176 S HN 0.074 nan 8.310 nan 0.000 0.508 177 L N 3.055 124.105 121.223 -0.289 0.000 2.275 177 L HA 0.103 4.456 4.340 0.022 0.000 0.215 177 L C 1.782 178.439 176.870 -0.355 0.000 1.119 177 L CA 1.111 55.611 54.840 -0.568 0.000 0.790 177 L CB -1.568 40.217 42.059 -0.457 0.000 0.919 177 L HN 0.378 nan 8.230 nan 0.000 0.443 178 N N -0.106 118.526 118.700 -0.113 0.000 2.519 178 N HA -0.196 4.558 4.740 0.022 0.000 0.186 178 N C 1.460 176.954 175.510 -0.027 0.000 1.062 178 N CA 0.565 53.621 53.050 0.010 0.000 0.910 178 N CB 0.194 38.679 38.487 -0.004 0.000 0.958 178 N HN 0.524 nan 8.380 nan 0.000 0.445 179 E N 0.375 120.478 120.200 -0.163 0.000 2.371 179 E HA 0.076 4.439 4.350 0.022 0.000 0.194 179 E C 0.190 176.736 176.600 -0.090 0.000 1.012 179 E CA -0.155 56.197 56.400 -0.079 0.000 0.860 179 E CB 0.267 29.973 29.700 0.009 0.000 0.811 179 E HN 0.217 nan 8.360 nan 0.000 0.502 180 A N 1.128 123.684 122.820 -0.441 0.000 2.331 180 A HA 0.266 4.599 4.320 0.022 0.000 0.283 180 A C -0.245 177.465 177.584 0.209 0.000 1.142 180 A CA -0.374 51.448 52.037 -0.358 0.000 0.812 180 A CB 0.710 18.799 19.000 -1.519 0.000 1.074 180 A HN 0.082 nan 8.150 nan 0.000 0.497 181 Q N 0.547 120.514 119.800 0.278 0.000 2.249 181 Q HA 0.566 4.919 4.340 0.022 0.000 0.226 181 Q C 0.343 176.568 176.000 0.375 0.000 0.983 181 Q CA -0.010 55.963 55.803 0.284 0.000 0.930 181 Q CB 1.129 29.983 28.738 0.193 0.000 1.193 181 Q HN 0.933 nan 8.270 nan 0.000 0.508 182 A N 0.415 123.366 122.820 0.220 0.000 2.488 182 A HA 0.463 4.796 4.320 0.022 0.000 0.249 182 A C 0.995 178.698 177.584 0.198 0.000 1.083 182 A CA 0.712 52.851 52.037 0.171 0.000 0.768 182 A CB -0.757 18.270 19.000 0.046 0.000 1.017 182 A HN 0.930 nan 8.150 nan 0.000 0.496 183 G N 2.014 110.957 108.800 0.238 0.000 2.231 183 G HA2 -0.154 3.820 3.960 0.022 0.000 0.206 183 G HA3 -0.154 3.820 3.960 0.022 0.000 0.206 183 G C -0.092 174.935 174.900 0.212 0.000 0.996 183 G CA 0.156 45.372 45.100 0.193 0.000 0.645 183 G HN 0.749 nan 8.290 nan 0.000 0.498 184 D N 0.565 121.132 120.400 0.278 0.000 2.304 184 D HA 0.511 5.164 4.640 0.022 0.000 0.247 184 D C 0.555 176.993 176.300 0.230 0.000 1.089 184 D CA -0.054 54.100 54.000 0.255 0.000 0.910 184 D CB 1.866 42.859 40.800 0.322 0.000 1.199 184 D HN 0.145 nan 8.370 nan 0.000 0.426 185 V N 2.214 122.221 119.914 0.156 0.000 2.432 185 V HA 0.212 4.345 4.120 0.022 0.000 0.275 185 V C 0.186 176.303 176.094 0.038 0.000 1.043 185 V CA -0.663 61.697 62.300 0.100 0.000 0.925 185 V CB 1.685 33.517 31.823 0.016 0.000 0.985 185 V HN 0.249 nan 8.190 nan 0.000 0.466 186 V N 7.414 127.320 119.914 -0.013 0.000 2.357 186 V HA 0.435 4.569 4.120 0.022 0.000 0.284 186 V C -0.361 175.595 176.094 -0.231 0.000 1.018 186 V CA -0.618 61.559 62.300 -0.204 0.000 0.841 186 V CB 1.384 32.885 31.823 -0.537 0.000 0.991 186 V HN 0.731 nan 8.190 nan 0.000 0.437 187 L N 7.975 129.050 121.223 -0.248 0.000 2.315 187 L HA 0.514 4.867 4.340 0.022 0.000 0.283 187 L C -1.110 175.594 176.870 -0.276 0.000 1.089 187 L CA 0.608 55.322 54.840 -0.212 0.000 0.833 187 L CB 0.518 42.428 42.059 -0.248 0.000 1.170 187 L HN 0.602 nan 8.230 nan 0.000 0.442 188 F N 3.817 123.659 119.950 -0.180 0.000 2.508 188 F HA 0.421 4.961 4.527 0.022 0.000 0.325 188 F C 0.636 176.420 175.800 -0.027 0.000 1.090 188 F CA -0.632 57.266 58.000 -0.169 0.000 0.945 188 F CB 1.231 39.764 39.000 -0.778 0.000 1.156 188 F HN 0.405 nan 8.300 nan 0.000 0.463 189 H N 1.707 120.975 119.070 0.329 0.000 2.604 189 H HA 0.151 4.720 4.556 0.022 0.000 0.306 189 H C 0.965 176.593 175.328 0.500 0.000 1.075 189 H CA 0.147 56.412 56.048 0.362 0.000 1.357 189 H CB 1.668 31.616 29.762 0.310 0.000 1.426 189 H HN 0.951 nan 8.280 nan 0.000 0.470 190 G N 3.162 112.280 108.800 0.529 0.000 2.476 190 G HA2 -0.193 3.780 3.960 0.022 0.000 0.218 190 G HA3 -0.193 3.780 3.960 0.022 0.000 0.218 190 G C 0.538 175.742 174.900 0.506 0.000 1.164 190 G CA 1.228 46.516 45.100 0.313 0.000 0.768 190 G HN 0.758 nan 8.290 nan 0.000 0.560 191 C N -5.160 114.550 119.300 0.682 0.000 3.306 191 C HA 0.532 5.006 4.460 0.022 0.000 0.335 191 C C 0.253 175.560 174.990 0.528 0.000 1.382 191 C CA -1.040 58.337 59.018 0.599 0.000 1.254 191 C CB 0.686 28.761 27.740 0.557 0.000 1.555 191 C HN 0.990 nan 8.230 nan 0.000 0.463 192 C N 1.486 121.018 119.300 0.388 0.000 3.442 192 C HA -0.136 4.338 4.460 0.022 0.000 0.288 192 C C 0.393 175.525 174.990 0.237 0.000 1.238 192 C CA 1.131 60.283 59.018 0.222 0.000 2.320 192 C CB -3.417 24.357 27.740 0.057 0.000 1.459 192 C HN 1.448 nan 8.230 nan 0.000 0.544 193 H N 1.672 120.864 119.070 0.204 0.000 3.125 193 H HA 0.255 4.825 4.556 0.023 0.000 0.310 193 H C 0.511 175.846 175.328 0.011 0.000 0.980 193 H CA 1.208 57.307 56.048 0.085 0.000 1.422 193 H CB 0.485 30.224 29.762 -0.039 0.000 1.432 193 H HN 0.629 nan 8.280 nan 0.000 0.577 194 N N 5.745 124.261 118.700 -0.306 0.000 2.419 194 N HA 0.170 4.923 4.740 0.022 0.000 0.277 194 N C -2.228 173.032 175.510 -0.417 0.000 1.006 194 N CA -2.502 50.428 53.050 -0.201 0.000 0.923 194 N CB 1.649 40.137 38.487 0.002 0.000 1.140 194 N HN 0.459 nan 8.380 nan 0.000 0.488 195 P HA 0.115 nan 4.420 nan 0.000 0.267 195 P C 0.728 177.723 177.300 -0.509 0.000 1.289 195 P CA 0.354 63.200 63.100 -0.424 0.000 0.866 195 P CB 0.190 31.619 31.700 -0.452 0.000 1.309 196 T N -4.739 109.620 114.554 -0.324 0.000 3.043 196 T HA 0.210 4.573 4.350 0.022 0.000 0.263 196 T C 1.696 176.356 174.700 -0.065 0.000 1.094 196 T CA 1.059 62.918 62.100 -0.403 0.000 1.127 196 T CB -1.221 67.385 68.868 -0.436 0.000 0.905 196 T HN 0.164 nan 8.240 nan 0.000 0.490 197 G N 1.868 110.722 108.800 0.090 0.000 2.168 197 G HA2 -0.199 3.775 3.960 0.022 0.000 0.263 197 G HA3 -0.199 3.775 3.960 0.022 0.000 0.263 197 G C 0.089 175.086 174.900 0.162 0.000 0.977 197 G CA 0.287 45.463 45.100 0.127 0.000 0.659 197 G HN 0.711 nan 8.290 nan 0.000 0.533 198 I N 0.962 121.632 120.570 0.167 0.000 2.331 198 I HA 0.449 4.633 4.170 0.022 0.000 0.292 198 I C -0.644 175.609 176.117 0.226 0.000 0.998 198 I CA -0.552 60.839 61.300 0.153 0.000 1.267 198 I CB 1.174 39.223 38.000 0.081 0.000 1.386 198 I HN -0.100 nan 8.210 nan 0.000 0.476 199 D N 7.061 127.577 120.400 0.193 0.000 2.433 199 D HA 0.507 5.160 4.640 0.022 0.000 0.236 199 D C -2.460 173.859 176.300 0.031 0.000 1.026 199 D CA -1.263 52.880 54.000 0.237 0.000 0.884 199 D CB 2.222 43.235 40.800 0.355 0.000 1.384 199 D HN 0.226 nan 8.370 nan 0.000 0.477 200 P HA 0.120 nan 4.420 nan 0.000 0.272 200 P C 0.036 177.176 177.300 -0.267 0.000 1.230 200 P CA -0.166 62.640 63.100 -0.489 0.000 0.788 200 P CB 0.582 31.589 31.700 -1.155 0.000 0.949 201 T N 0.823 115.247 114.554 -0.216 0.000 2.788 201 T HA 0.071 4.434 4.350 0.022 0.000 0.287 201 T C 1.238 175.997 174.700 0.098 0.000 1.007 201 T CA -0.402 61.682 62.100 -0.026 0.000 1.005 201 T CB 0.027 68.849 68.868 -0.076 0.000 1.012 201 T HN 0.234 nan 8.240 nan 0.000 0.530 202 L N 2.146 123.496 121.223 0.213 0.000 2.131 202 L HA 0.013 4.367 4.340 0.022 0.000 0.210 202 L C 2.275 179.273 176.870 0.214 0.000 1.092 202 L CA 1.907 56.929 54.840 0.304 0.000 0.759 202 L CB -0.678 41.499 42.059 0.197 0.000 0.903 202 L HN 0.774 nan 8.230 nan 0.000 0.435 203 E N -1.104 119.148 120.200 0.088 0.000 2.107 203 E HA -0.225 4.138 4.350 0.022 0.000 0.191 203 E C 2.109 178.720 176.600 0.017 0.000 0.982 203 E CA 1.165 57.594 56.400 0.048 0.000 0.809 203 E CB -0.119 29.584 29.700 0.005 0.000 0.756 203 E HN 0.665 nan 8.360 nan 0.000 0.459 204 Q N -0.300 119.417 119.800 -0.138 0.000 2.119 204 Q HA -0.139 4.215 4.340 0.022 0.000 0.201 204 Q C 1.749 177.772 176.000 0.038 0.000 0.972 204 Q CA 1.085 56.677 55.803 -0.352 0.000 0.847 204 Q CB -0.119 28.061 28.738 -0.930 0.000 0.903 204 Q HN 0.393 nan 8.270 nan 0.000 0.433 205 W N 1.295 122.664 121.300 0.116 0.000 2.355 205 W HA -0.205 4.468 4.660 0.022 0.000 0.309 205 W C 2.343 178.979 176.519 0.195 0.000 1.206 205 W CA 0.877 58.371 57.345 0.248 0.000 1.284 205 W CB 0.093 29.690 29.460 0.228 0.000 1.145 205 W HN 0.215 nan 8.180 nan 0.000 0.502 206 Q N -0.713 119.296 119.800 0.349 0.000 2.119 206 Q HA -0.193 4.160 4.340 0.022 0.000 0.201 206 Q C 2.335 178.402 176.000 0.112 0.000 0.972 206 Q CA 2.333 58.238 55.803 0.169 0.000 0.847 206 Q CB -0.526 28.287 28.738 0.124 0.000 0.903 206 Q HN 0.357 nan 8.270 nan 0.000 0.433 207 T N -0.875 113.783 114.554 0.174 0.000 2.777 207 T HA -0.127 4.236 4.350 0.022 0.000 0.266 207 T C 1.765 176.563 174.700 0.163 0.000 1.040 207 T CA 0.672 62.875 62.100 0.171 0.000 1.141 207 T CB -0.207 68.831 68.868 0.282 0.000 0.868 207 T HN 0.040 nan 8.240 nan 0.000 0.444 208 L N 1.729 123.116 121.223 0.274 0.000 2.083 208 L HA 0.218 4.571 4.340 0.022 0.000 0.209 208 L C 3.047 179.886 176.870 -0.052 0.000 1.083 208 L CA 1.510 56.526 54.840 0.294 0.000 0.752 208 L CB -1.421 40.970 42.059 0.554 0.000 0.899 208 L HN 0.471 nan 8.230 nan 0.000 0.433 209 A N -1.619 120.940 122.820 -0.434 0.000 1.873 209 A HA -0.253 4.081 4.320 0.022 0.000 0.215 209 A C 2.262 179.670 177.584 -0.293 0.000 1.186 209 A CA 1.575 53.071 52.037 -0.901 0.000 0.616 209 A CB -0.500 18.109 19.000 -0.653 0.000 0.823 209 A HN 0.446 nan 8.150 nan 0.000 0.442 210 Q N -1.066 118.640 119.800 -0.157 0.000 2.030 210 Q HA -0.166 4.188 4.340 0.022 0.000 0.204 210 Q C 2.028 177.957 176.000 -0.118 0.000 0.986 210 Q CA 1.826 57.563 55.803 -0.110 0.000 0.843 210 Q CB -0.315 28.391 28.738 -0.053 0.000 0.904 210 Q HN 0.564 nan 8.270 nan 0.000 0.420 211 L N -0.281 120.901 121.223 -0.068 0.000 2.131 211 L HA -0.139 4.215 4.340 0.022 0.000 0.210 211 L C 2.230 178.983 176.870 -0.195 0.000 1.092 211 L CA 1.804 56.591 54.840 -0.088 0.000 0.759 211 L CB -0.650 41.414 42.059 0.009 0.000 0.903 211 L HN 0.157 nan 8.230 nan 0.000 0.435 212 S N -1.704 113.961 115.700 -0.057 0.000 2.399 212 S HA -0.137 4.347 4.470 0.022 0.000 0.231 212 S C 1.927 176.394 174.600 -0.222 0.000 1.022 212 S CA 1.414 59.596 58.200 -0.031 0.000 0.983 212 S CB -0.243 63.282 63.200 0.540 0.000 0.803 212 S HN 0.303 nan 8.310 nan 0.000 0.480 213 V N 1.671 121.423 119.914 -0.271 0.000 2.323 213 V HA -0.083 4.051 4.120 0.022 0.000 0.244 213 V C 2.377 178.283 176.094 -0.313 0.000 1.041 213 V CA 1.925 63.995 62.300 -0.384 0.000 1.025 213 V CB -0.632 30.947 31.823 -0.408 0.000 0.656 213 V HN 0.538 nan 8.190 nan 0.000 0.451 214 E N -0.198 119.824 120.200 -0.297 0.000 2.153 214 E HA -0.183 4.181 4.350 0.022 0.000 0.194 214 E C 2.009 178.396 176.600 -0.355 0.000 0.988 214 E CA 0.806 57.045 56.400 -0.269 0.000 0.811 214 E CB -0.057 29.514 29.700 -0.214 0.000 0.746 214 E HN 0.414 nan 8.360 nan 0.000 0.466 215 K N -0.493 119.547 120.400 -0.600 0.000 2.379 215 K HA 0.059 4.393 4.320 0.022 0.000 0.194 215 K C 0.913 177.082 176.600 -0.718 0.000 1.031 215 K CA 0.696 56.468 56.287 -0.858 0.000 1.037 215 K CB 0.864 32.322 32.500 -1.737 0.000 0.824 215 K HN 0.235 nan 8.250 nan 0.000 0.516 216 G N 2.244 110.742 108.800 -0.503 0.000 2.289 216 G HA2 -0.214 3.759 3.960 0.022 0.000 0.280 216 G HA3 -0.214 3.759 3.960 0.022 0.000 0.280 216 G C -0.390 174.567 174.900 0.096 0.000 1.089 216 G CA 0.092 45.094 45.100 -0.163 0.000 0.939 216 G HN 0.257 nan 8.290 nan 0.000 0.499 217 W N -1.356 120.032 121.300 0.146 0.000 2.213 217 W HA 0.690 5.363 4.660 0.022 0.000 0.356 217 W C 0.764 177.429 176.519 0.244 0.000 1.273 217 W CA -1.398 56.050 57.345 0.172 0.000 1.391 217 W CB 1.000 30.578 29.460 0.197 0.000 1.187 217 W HN 0.206 nan 8.180 nan 0.000 0.649 218 L N 3.444 124.956 121.223 0.481 0.000 2.301 218 L HA 0.414 4.767 4.340 0.022 0.000 0.278 218 L C -2.418 174.671 176.870 0.365 0.000 1.022 218 L CA -2.037 53.029 54.840 0.376 0.000 0.854 218 L CB 0.940 43.169 42.059 0.283 0.000 1.226 218 L HN -0.039 nan 8.230 nan 0.000 0.429 219 P HA 0.108 nan 4.420 nan 0.000 0.268 219 P C -1.122 176.362 177.300 0.306 0.000 1.205 219 P CA 0.092 63.421 63.100 0.382 0.000 0.771 219 P CB 0.702 32.623 31.700 0.368 0.000 0.858 220 L N 3.968 125.330 121.223 0.232 0.000 2.415 220 L HA 0.448 4.801 4.340 0.022 0.000 0.268 220 L C -1.173 175.794 176.870 0.162 0.000 0.984 220 L CA -0.721 54.252 54.840 0.223 0.000 0.853 220 L CB 0.512 42.669 42.059 0.163 0.000 1.215 220 L HN 0.228 nan 8.230 nan 0.000 0.419 221 F N 2.667 122.678 119.950 0.102 0.000 2.411 221 F HA 0.256 4.796 4.527 0.022 0.000 0.350 221 F C 0.543 176.401 175.800 0.096 0.000 1.114 221 F CA -0.251 57.780 58.000 0.052 0.000 1.135 221 F CB 1.049 39.963 39.000 -0.143 0.000 1.120 221 F HN 0.349 nan 8.300 nan 0.000 0.495 222 D N 4.287 124.826 120.400 0.231 0.000 2.396 222 D HA 0.124 4.777 4.640 0.022 0.000 0.225 222 D C -1.299 175.175 176.300 0.289 0.000 1.121 222 D CA -0.147 53.976 54.000 0.204 0.000 0.853 222 D CB 0.293 41.161 40.800 0.114 0.000 1.043 222 D HN 0.165 nan 8.370 nan 0.000 0.500 223 F N 3.454 123.437 119.950 0.055 0.000 2.366 223 F HA 0.468 5.009 4.527 0.024 0.000 0.357 223 F C 0.470 176.200 175.800 -0.115 0.000 1.107 223 F CA -1.357 56.656 58.000 0.020 0.000 1.208 223 F CB 0.762 39.751 39.000 -0.018 0.000 1.464 223 F HN 0.461 nan 8.300 nan 0.000 0.501 224 A N 3.105 125.871 122.820 -0.090 0.000 2.343 224 A HA 0.166 4.499 4.320 0.022 0.000 0.223 224 A C -0.153 176.967 177.584 -0.773 0.000 1.214 224 A CA 0.307 52.046 52.037 -0.496 0.000 0.900 224 A CB -0.244 18.354 19.000 -0.671 0.000 0.942 224 A HN 0.494 nan 8.150 nan 0.000 0.507 225 Y N 0.043 120.300 120.300 -0.073 0.000 2.672 225 Y HA 0.304 4.868 4.550 0.023 0.000 0.272 225 Y C 0.555 176.469 175.900 0.022 0.000 1.055 225 Y CA -0.814 57.302 58.100 0.028 0.000 1.151 225 Y CB -0.054 38.455 38.460 0.081 0.000 1.190 225 Y HN 0.357 nan 8.280 nan 0.000 0.574 226 Q N 0.776 120.407 119.800 -0.282 0.000 2.274 226 Q HA 0.329 4.682 4.340 0.022 0.000 0.280 226 Q C 1.164 177.119 176.000 -0.075 0.000 1.047 226 Q CA 1.536 57.109 55.803 -0.383 0.000 0.907 226 Q CB 0.303 28.552 28.738 -0.816 0.000 1.171 226 Q HN 0.821 nan 8.270 nan 0.000 0.381 227 G N 3.269 112.037 108.800 -0.053 0.000 2.213 227 G HA2 -0.268 3.705 3.960 0.022 0.000 0.226 227 G HA3 -0.268 3.705 3.960 0.022 0.000 0.226 227 G C 0.196 174.923 174.900 -0.289 0.000 0.992 227 G CA 0.072 45.056 45.100 -0.193 0.000 0.632 227 G HN 0.661 nan 8.290 nan 0.000 0.511 228 F N 1.412 121.359 119.950 -0.004 0.000 2.789 228 F HA 0.561 5.100 4.527 0.020 0.000 0.300 228 F C 2.434 178.247 175.800 0.022 0.000 1.132 228 F CA 1.368 59.373 58.000 0.008 0.000 1.404 228 F CB 0.320 39.357 39.000 0.062 0.000 1.114 228 F HN 0.380 nan 8.300 nan 0.000 0.584 229 A N -0.087 122.839 122.820 0.176 0.000 1.919 229 A HA 0.193 4.526 4.320 0.022 0.000 0.211 229 A C 2.160 179.795 177.584 0.084 0.000 1.310 229 A CA 0.470 52.597 52.037 0.149 0.000 0.651 229 A CB 0.090 19.209 19.000 0.200 0.000 0.996 229 A HN 0.158 nan 8.150 nan 0.000 0.479 230 R N -1.968 118.572 120.500 0.066 0.000 2.320 230 R HA 0.379 4.732 4.340 0.022 0.000 0.193 230 R C 0.608 176.894 176.300 -0.023 0.000 0.885 230 R CA 0.761 56.879 56.100 0.030 0.000 1.085 230 R CB 1.180 31.515 30.300 0.057 0.000 1.253 230 R HN 0.573 nan 8.270 nan 0.000 0.636 234 E N 1.287 121.492 120.200 0.008 0.000 2.046 234 E HA -0.168 4.196 4.350 0.022 0.000 0.190 234 E C 1.573 178.198 176.600 0.042 0.000 0.982 234 E CA 1.487 57.902 56.400 0.025 0.000 0.800 234 E CB 0.120 29.827 29.700 0.011 0.000 0.756 234 E HN 0.423 nan 8.360 nan 0.000 0.449 235 E N 1.236 121.459 120.200 0.039 0.000 2.070 235 E HA -0.195 4.168 4.350 0.022 0.000 0.197 235 E C 1.707 178.365 176.600 0.097 0.000 1.004 235 E CA 1.594 58.029 56.400 0.058 0.000 0.805 235 E CB -0.144 29.588 29.700 0.053 0.000 0.744 235 E HN 0.172 nan 8.360 nan 0.000 0.451 236 D N -0.539 119.943 120.400 0.136 0.000 2.263 236 D HA -0.098 4.555 4.640 0.022 0.000 0.208 236 D C 1.411 177.884 176.300 0.288 0.000 0.971 236 D CA 1.231 55.378 54.000 0.245 0.000 0.867 236 D CB -0.133 40.831 40.800 0.274 0.000 0.929 236 D HN 0.247 nan 8.370 nan 0.000 0.492 237 A N 0.797 123.734 122.820 0.196 0.000 2.195 237 A HA -0.025 4.309 4.320 0.022 0.000 0.210 237 A C 1.892 179.377 177.584 -0.165 0.000 1.165 237 A CA 0.502 52.560 52.037 0.036 0.000 0.806 237 A CB -0.392 18.664 19.000 0.093 0.000 0.847 237 A HN 0.332 nan 8.150 nan 0.000 0.482 238 E N -0.033 120.115 120.200 -0.086 0.000 2.219 238 E HA -0.139 4.225 4.350 0.022 0.000 0.198 238 E C 1.718 178.171 176.600 -0.246 0.000 0.998 238 E CA 1.291 57.629 56.400 -0.103 0.000 0.818 238 E CB -0.594 29.101 29.700 -0.008 0.000 0.741 238 E HN 0.365 nan 8.360 nan 0.000 0.477 239 G N 1.823 110.313 108.800 -0.516 0.000 2.404 239 G HA2 -0.228 3.745 3.960 0.022 0.000 0.214 239 G HA3 -0.228 3.745 3.960 0.022 0.000 0.214 239 G C 1.540 175.901 174.900 -0.897 0.000 1.189 239 G CA 0.783 45.190 45.100 -1.156 0.000 0.789 239 G HN 0.295 nan 8.290 nan 0.000 0.533 240 L N 0.639 121.227 121.223 -1.059 0.000 2.083 240 L HA 0.068 4.421 4.340 0.022 0.000 0.209 240 L C 2.707 179.237 176.870 -0.566 0.000 1.083 240 L CA 1.625 55.655 54.840 -1.350 0.000 0.752 240 L CB -0.418 40.697 42.059 -1.573 0.000 0.899 240 L HN 0.120 nan 8.230 nan 0.000 0.433 241 R N -0.448 119.851 120.500 -0.335 0.000 2.148 241 R HA -0.004 4.349 4.340 0.022 0.000 0.227 241 R C 2.227 178.505 176.300 -0.037 0.000 1.103 241 R CA 0.926 56.967 56.100 -0.097 0.000 0.983 241 R CB -0.482 29.787 30.300 -0.052 0.000 0.874 241 R HN 0.553 nan 8.270 nan 0.000 0.451 242 A N 0.474 123.272 122.820 -0.037 0.000 1.929 242 A HA -0.102 4.232 4.320 0.022 0.000 0.216 242 A C 1.720 179.369 177.584 0.109 0.000 1.176 242 A CA 0.968 53.038 52.037 0.055 0.000 0.628 242 A CB -0.370 18.697 19.000 0.113 0.000 0.816 242 A HN 0.149 nan 8.150 nan 0.000 0.444 243 F N 0.181 120.082 119.950 -0.081 0.000 2.128 243 F HA 0.004 4.545 4.527 0.023 0.000 0.295 243 F C 2.782 178.598 175.800 0.027 0.000 1.100 243 F CA 0.947 58.943 58.000 -0.007 0.000 1.260 243 F CB -0.642 38.301 39.000 -0.094 0.000 1.009 243 F HN 0.232 nan 8.300 nan 0.000 0.476 244 A N -0.357 122.533 122.820 0.117 0.000 2.076 244 A HA -0.014 4.319 4.320 0.022 0.000 0.220 244 A C 2.221 179.818 177.584 0.022 0.000 1.160 244 A CA 1.561 53.624 52.037 0.043 0.000 0.653 244 A CB -1.119 17.874 19.000 -0.012 0.000 0.801 244 A HN 0.297 nan 8.150 nan 0.000 0.455 245 A N -2.164 120.680 122.820 0.040 0.000 2.178 245 A HA 0.345 4.679 4.320 0.022 0.000 0.211 245 A C 1.851 179.450 177.584 0.024 0.000 1.157 245 A CA 1.315 53.359 52.037 0.013 0.000 0.780 245 A CB -0.186 18.819 19.000 0.008 0.000 0.828 245 A HN 0.467 nan 8.150 nan 0.000 0.476 246 M N -1.187 118.459 119.600 0.076 0.000 2.421 246 M HA 0.241 4.734 4.480 0.022 0.000 0.258 246 M C 0.086 176.382 176.300 -0.007 0.000 1.122 246 M CA 0.492 55.810 55.300 0.031 0.000 1.078 246 M CB 0.497 33.112 32.600 0.025 0.000 1.380 246 M HN 0.368 nan 8.290 nan 0.000 0.499 247 H N -0.472 118.603 119.070 0.008 0.000 2.573 247 H HA 0.339 4.908 4.556 0.023 0.000 0.351 247 H C 0.122 175.463 175.328 0.022 0.000 1.163 247 H CA -0.704 55.368 56.048 0.040 0.000 1.205 247 H CB 1.450 31.286 29.762 0.123 0.000 1.605 247 H HN -0.130 nan 8.280 nan 0.000 0.525 248 K N 0.949 121.425 120.400 0.127 0.000 2.323 248 K HA 0.120 4.454 4.320 0.022 0.000 0.197 248 K C 0.030 176.693 176.600 0.105 0.000 1.043 248 K CA 0.658 56.990 56.287 0.074 0.000 0.997 248 K CB 0.637 33.163 32.500 0.042 0.000 0.807 248 K HN 0.665 nan 8.250 nan 0.000 0.497 249 E N 0.576 120.884 120.200 0.179 0.000 2.340 249 E HA 0.602 4.965 4.350 0.022 0.000 0.273 249 E C -0.835 175.905 176.600 0.233 0.000 0.891 249 E CA -0.795 55.714 56.400 0.183 0.000 0.757 249 E CB 2.367 32.180 29.700 0.188 0.000 1.231 249 E HN -0.019 nan 8.360 nan 0.000 0.439 250 L N -1.455 119.888 121.223 0.200 0.000 2.947 250 L HA 0.642 4.995 4.340 0.022 0.000 0.267 250 L C -1.655 175.347 176.870 0.218 0.000 1.004 250 L CA -0.995 53.978 54.840 0.222 0.000 0.937 250 L CB 1.260 43.435 42.059 0.192 0.000 1.496 250 L HN 0.518 nan 8.230 nan 0.000 0.409 251 I N 1.759 122.480 120.570 0.251 0.000 2.545 251 I HA 0.734 4.917 4.170 0.022 0.000 0.292 251 I C -1.102 175.168 176.117 0.255 0.000 1.040 251 I CA -1.179 60.264 61.300 0.237 0.000 1.068 251 I CB 2.347 40.499 38.000 0.253 0.000 1.251 251 I HN 0.544 nan 8.210 nan 0.000 0.424 252 V N 5.220 125.264 119.914 0.217 0.000 2.577 252 V HA 0.837 4.970 4.120 0.022 0.000 0.303 252 V C -0.696 175.501 176.094 0.170 0.000 1.042 252 V CA -0.184 62.236 62.300 0.199 0.000 0.872 252 V CB 1.665 33.545 31.823 0.095 0.000 0.998 252 V HN 0.816 nan 8.190 nan 0.000 0.423 253 A N 5.384 128.318 122.820 0.189 0.000 2.258 253 A HA 0.861 5.195 4.320 0.022 0.000 0.316 253 A C 0.157 177.803 177.584 0.104 0.000 1.279 253 A CA 0.043 52.168 52.037 0.148 0.000 0.876 253 A CB 0.699 19.803 19.000 0.173 0.000 1.170 253 A HN 1.589 nan 8.150 nan 0.000 0.520 254 S N 1.530 117.242 115.700 0.020 0.000 2.568 254 S HA 0.818 5.301 4.470 0.022 0.000 0.302 254 S C -0.198 174.258 174.600 -0.240 0.000 1.082 254 S CA -0.509 57.622 58.200 -0.116 0.000 1.009 254 S CB 1.731 64.809 63.200 -0.203 0.000 1.069 254 S HN 1.133 nan 8.310 nan 0.000 0.500 255 S N 0.495 115.974 115.700 -0.368 0.000 2.536 255 S HA 0.620 5.103 4.470 0.022 0.000 0.298 255 S C -1.239 173.077 174.600 -0.474 0.000 1.083 255 S CA -0.588 57.406 58.200 -0.343 0.000 0.995 255 S CB 0.780 63.796 63.200 -0.307 0.000 1.058 255 S HN 0.705 nan 8.310 nan 0.000 0.488 256 Y N 2.089 122.328 120.300 -0.101 0.000 2.531 256 Y HA 0.306 4.871 4.550 0.026 0.000 0.249 256 Y C 2.204 178.050 175.900 -0.091 0.000 1.168 256 Y CA -0.175 57.891 58.100 -0.057 0.000 1.226 256 Y CB 0.122 38.474 38.460 -0.181 0.000 1.177 256 Y HN 0.600 nan 8.280 nan 0.000 0.527 257 S N 0.276 115.924 115.700 -0.087 0.000 2.351 257 S HA -0.180 4.303 4.470 0.022 0.000 0.220 257 S C 2.025 176.314 174.600 -0.519 0.000 1.035 257 S CA 1.495 59.538 58.200 -0.261 0.000 1.031 257 S CB -0.009 63.083 63.200 -0.179 0.000 0.928 257 S HN 0.318 nan 8.310 nan 0.000 0.433 258 K N 2.148 122.359 120.400 -0.315 0.000 1.991 258 K HA -0.036 4.298 4.320 0.022 0.000 0.207 258 K C 1.699 178.355 176.600 0.094 0.000 1.045 258 K CA 1.509 57.677 56.287 -0.199 0.000 0.937 258 K CB -1.311 31.063 32.500 -0.210 0.000 0.720 258 K HN 0.730 nan 8.250 nan 0.000 0.438 259 N N -0.410 118.482 118.700 0.321 0.000 2.573 259 N HA -0.101 4.652 4.740 0.022 0.000 0.187 259 N C 0.852 176.561 175.510 0.331 0.000 1.107 259 N CA 0.572 53.872 53.050 0.417 0.000 0.918 259 N CB -0.054 38.659 38.487 0.377 0.000 0.966 259 N HN 0.051 nan 8.380 nan 0.000 0.448 260 F N -0.575 119.480 119.950 0.175 0.000 2.798 260 F HA 0.369 4.906 4.527 0.017 0.000 0.328 260 F C 1.485 177.281 175.800 -0.007 0.000 1.098 260 F CA 0.048 58.114 58.000 0.109 0.000 1.172 260 F CB 1.035 39.984 39.000 -0.086 0.000 1.072 260 F HN 0.094 nan 8.300 nan 0.000 0.555 261 G N 1.415 110.224 108.800 0.015 0.000 2.225 261 G HA2 -0.315 3.658 3.960 0.022 0.000 0.267 261 G HA3 -0.315 3.658 3.960 0.022 0.000 0.267 261 G C 0.633 175.454 174.900 -0.132 0.000 1.024 261 G CA 0.467 45.492 45.100 -0.126 0.000 0.784 261 G HN 0.400 nan 8.290 nan 0.000 0.507 262 L N -0.369 120.745 121.223 -0.182 0.000 2.728 262 L HA 0.245 4.599 4.340 0.022 0.000 0.235 262 L C 2.236 179.069 176.870 -0.061 0.000 1.197 262 L CA -0.715 54.086 54.840 -0.065 0.000 0.992 262 L CB -0.481 41.550 42.059 -0.047 0.000 1.263 262 L HN 0.300 nan 8.230 nan 0.000 0.484 263 Y N 1.237 121.576 120.300 0.065 0.000 1.980 263 Y HA -0.431 4.131 4.550 0.020 0.000 0.249 263 Y C 2.488 178.399 175.900 0.019 0.000 1.215 263 Y CA 2.216 60.337 58.100 0.035 0.000 1.075 263 Y CB -0.910 37.573 38.460 0.040 0.000 0.894 263 Y HN 0.565 nan 8.280 nan 0.000 0.503 264 N N -0.259 118.565 118.700 0.206 0.000 2.521 264 N HA -0.093 4.660 4.740 0.022 0.000 0.188 264 N C 0.779 176.322 175.510 0.056 0.000 1.146 264 N CA 0.992 54.107 53.050 0.108 0.000 0.893 264 N CB -0.358 38.185 38.487 0.093 0.000 0.975 264 N HN 0.413 nan 8.380 nan 0.000 0.451 265 E N 0.551 120.779 120.200 0.047 0.000 2.442 265 E HA 0.046 4.409 4.350 0.022 0.000 0.195 265 E C -0.247 176.337 176.600 -0.027 0.000 1.030 265 E CA -0.003 56.409 56.400 0.020 0.000 0.869 265 E CB 0.067 29.789 29.700 0.038 0.000 0.857 265 E HN 0.168 nan 8.360 nan 0.000 0.505 266 R N -0.094 120.391 120.500 -0.025 0.000 2.873 266 R HA -0.127 4.226 4.340 0.022 0.000 0.281 266 R C -0.490 175.761 176.300 -0.082 0.000 0.933 266 R CA 0.261 56.330 56.100 -0.053 0.000 0.712 266 R CB -2.887 27.367 30.300 -0.078 0.000 1.780 266 R HN 0.124 nan 8.270 nan 0.000 0.488 267 V N 0.440 120.325 119.914 -0.049 0.000 2.482 267 V HA 0.940 5.073 4.120 0.022 0.000 0.295 267 V C 0.342 176.515 176.094 0.133 0.000 1.026 267 V CA 0.533 62.819 62.300 -0.024 0.000 0.856 267 V CB 1.892 33.660 31.823 -0.091 0.000 1.001 267 V HN 0.828 nan 8.190 nan 0.000 0.424 268 G N 4.209 113.104 108.800 0.159 0.000 2.663 268 G HA2 0.968 4.941 3.960 0.022 0.000 0.299 268 G HA3 0.968 4.941 3.960 0.022 0.000 0.299 268 G C -1.148 173.927 174.900 0.292 0.000 1.372 268 G CA -0.297 44.905 45.100 0.171 0.000 0.781 268 G HN 1.753 nan 8.290 nan 0.000 0.491 269 A N -1.575 121.367 122.820 0.204 0.000 2.547 269 A HA 0.597 4.930 4.320 0.022 0.000 0.297 269 A C -1.112 176.568 177.584 0.159 0.000 1.056 269 A CA -0.303 51.888 52.037 0.256 0.000 0.688 269 A CB 1.344 20.529 19.000 0.308 0.000 1.282 269 A HN 1.798 nan 8.150 nan 0.000 0.400 270 C N 2.475 121.884 119.300 0.182 0.000 2.271 270 C HA 0.755 5.228 4.460 0.022 0.000 0.323 270 C C 0.212 175.304 174.990 0.169 0.000 1.245 270 C CA 0.060 59.176 59.018 0.165 0.000 1.548 270 C CB -0.863 26.975 27.740 0.163 0.000 2.214 270 C HN 0.792 nan 8.230 nan 0.000 0.477 271 T N 7.046 121.685 114.554 0.141 0.000 2.795 271 T HA 0.426 4.789 4.350 0.022 0.000 0.282 271 T C -0.407 174.372 174.700 0.130 0.000 0.980 271 T CA -0.214 61.964 62.100 0.129 0.000 1.012 271 T CB 1.019 69.974 68.868 0.146 0.000 0.936 271 T HN 0.619 nan 8.240 nan 0.000 0.457 272 L N 3.679 124.945 121.223 0.072 0.000 2.317 272 L HA 0.688 5.041 4.340 0.022 0.000 0.281 272 L C -0.914 175.979 176.870 0.038 0.000 1.024 272 L CA -0.847 54.028 54.840 0.059 0.000 0.810 272 L CB 1.566 43.640 42.059 0.025 0.000 1.240 272 L HN 0.381 nan 8.230 nan 0.000 0.427 273 V N 3.283 123.236 119.914 0.064 0.000 2.588 273 V HA 0.819 4.953 4.120 0.022 0.000 0.304 273 V C -0.180 175.943 176.094 0.049 0.000 1.042 273 V CA -0.443 61.862 62.300 0.008 0.000 0.877 273 V CB 1.657 33.458 31.823 -0.037 0.000 0.996 273 V HN 0.892 nan 8.190 nan 0.000 0.425 274 A N 2.986 125.819 122.820 0.023 0.000 2.532 274 A HA 0.895 5.229 4.320 0.022 0.000 0.290 274 A C 0.980 178.578 177.584 0.023 0.000 1.143 274 A CA 0.059 52.128 52.037 0.052 0.000 0.728 274 A CB 1.411 20.453 19.000 0.070 0.000 1.317 274 A HN 1.266 nan 8.150 nan 0.000 0.414 275 A N -0.161 122.679 122.820 0.034 0.000 1.948 275 A HA 0.168 4.502 4.320 0.022 0.000 0.220 275 A C 0.549 178.133 177.584 0.001 0.000 1.177 275 A CA 2.510 54.557 52.037 0.016 0.000 0.636 275 A CB -0.799 18.215 19.000 0.023 0.000 0.815 275 A HN 1.122 nan 8.150 nan 0.000 0.449 276 D N -4.933 115.471 120.400 0.006 0.000 2.615 276 D HA 0.426 5.079 4.640 0.022 0.000 0.267 276 D C 0.431 176.731 176.300 0.000 0.000 1.236 276 D CA 0.034 54.033 54.000 -0.002 0.000 0.839 276 D CB 0.394 41.196 40.800 0.003 0.000 1.380 276 D HN -0.139 nan 8.370 nan 0.000 0.433 277 S N -0.534 115.161 115.700 -0.007 0.000 2.400 277 S HA -0.223 4.261 4.470 0.022 0.000 0.232 277 S C 1.436 176.044 174.600 0.012 0.000 1.025 277 S CA 1.158 59.354 58.200 -0.007 0.000 0.993 277 S CB -0.315 62.879 63.200 -0.009 0.000 0.808 277 S HN 0.596 nan 8.310 nan 0.000 0.478 278 E N 1.126 121.337 120.200 0.019 0.000 2.028 278 E HA -0.143 4.221 4.350 0.022 0.000 0.191 278 E C 2.327 178.955 176.600 0.047 0.000 0.988 278 E CA 1.458 57.877 56.400 0.031 0.000 0.799 278 E CB -0.492 29.223 29.700 0.026 0.000 0.755 278 E HN 0.483 nan 8.360 nan 0.000 0.447 279 T N 0.072 114.655 114.554 0.048 0.000 2.777 279 T HA -0.078 4.286 4.350 0.022 0.000 0.266 279 T C 1.940 176.694 174.700 0.089 0.000 1.040 279 T CA 1.280 63.421 62.100 0.069 0.000 1.141 279 T CB -0.280 68.627 68.868 0.065 0.000 0.868 279 T HN 0.047 nan 8.240 nan 0.000 0.444 280 V N 1.560 121.514 119.914 0.066 0.000 2.407 280 V HA -0.134 4.000 4.120 0.022 0.000 0.248 280 V C 2.088 178.247 176.094 0.107 0.000 1.055 280 V CA 2.509 64.850 62.300 0.068 0.000 1.049 280 V CB -0.579 31.245 31.823 0.000 0.000 0.662 280 V HN 0.507 nan 8.190 nan 0.000 0.455 281 D N -0.577 119.878 120.400 0.091 0.000 2.144 281 D HA -0.155 4.499 4.640 0.022 0.000 0.200 281 D C 2.267 178.664 176.300 0.161 0.000 0.978 281 D CA 1.276 55.355 54.000 0.132 0.000 0.833 281 D CB -0.229 40.622 40.800 0.086 0.000 0.961 281 D HN 0.422 nan 8.370 nan 0.000 0.470 282 R N 0.378 120.957 120.500 0.131 0.000 2.073 282 R HA 0.018 4.372 4.340 0.022 0.000 0.229 282 R C 2.061 178.463 176.300 0.169 0.000 1.120 282 R CA 1.188 57.364 56.100 0.126 0.000 0.967 282 R CB -0.011 30.349 30.300 0.100 0.000 0.862 282 R HN 0.082 nan 8.270 nan 0.000 0.436 283 A N -0.026 122.922 122.820 0.214 0.000 1.929 283 A HA -0.130 4.203 4.320 0.022 0.000 0.216 283 A C 1.875 179.619 177.584 0.267 0.000 1.176 283 A CA 0.765 52.996 52.037 0.324 0.000 0.628 283 A CB -0.611 18.619 19.000 0.383 0.000 0.816 283 A HN 0.446 nan 8.150 nan 0.000 0.444 284 F N 2.075 122.040 119.950 0.025 0.000 2.216 284 F HA -0.177 4.362 4.527 0.021 0.000 0.300 284 F C 2.734 178.534 175.800 -0.001 0.000 1.085 284 F CA 1.555 59.527 58.000 -0.047 0.000 1.326 284 F CB -0.298 38.684 39.000 -0.031 0.000 1.027 284 F HN 0.337 nan 8.300 nan 0.000 0.497 285 S N -0.763 114.963 115.700 0.043 0.000 2.399 285 S HA -0.213 4.270 4.470 0.022 0.000 0.231 285 S C 1.864 176.432 174.600 -0.054 0.000 1.022 285 S CA 1.051 59.230 58.200 -0.035 0.000 0.983 285 S CB -0.518 62.706 63.200 0.040 0.000 0.803 285 S HN 0.459 nan 8.310 nan 0.000 0.480 286 Q N 0.436 120.264 119.800 0.047 0.000 2.212 286 Q HA 0.187 4.540 4.340 0.022 0.000 0.199 286 Q C 2.108 178.173 176.000 0.109 0.000 0.950 286 Q CA 1.004 56.876 55.803 0.115 0.000 0.863 286 Q CB -0.392 28.492 28.738 0.244 0.000 0.944 286 Q HN 0.724 nan 8.270 nan 0.000 0.465 287 M N 0.473 120.064 119.600 -0.014 0.000 2.175 287 M HA -0.170 4.323 4.480 0.022 0.000 0.264 287 M C 1.606 177.748 176.300 -0.263 0.000 1.063 287 M CA 1.474 56.669 55.300 -0.175 0.000 1.119 287 M CB 0.134 32.438 32.600 -0.493 0.000 1.377 287 M HN -0.051 nan 8.290 nan 0.000 0.415 288 K N 0.028 120.183 120.400 -0.407 0.000 2.148 288 K HA -0.025 4.309 4.320 0.022 0.000 0.204 288 K C 1.915 178.391 176.600 -0.207 0.000 1.050 288 K CA 1.183 57.253 56.287 -0.362 0.000 0.942 288 K CB -0.174 32.082 32.500 -0.407 0.000 0.724 288 K HN 0.432 nan 8.250 nan 0.000 0.446 289 A N 1.247 123.986 122.820 -0.135 0.000 1.930 289 A HA -0.087 4.246 4.320 0.022 0.000 0.217 289 A C 2.326 179.859 177.584 -0.085 0.000 1.175 289 A CA 1.726 53.712 52.037 -0.086 0.000 0.627 289 A CB -0.638 18.340 19.000 -0.037 0.000 0.815 289 A HN 0.313 nan 8.150 nan 0.000 0.443 290 A N -0.095 122.690 122.820 -0.058 0.000 1.933 290 A HA -0.065 4.268 4.320 0.022 0.000 0.218 290 A C 2.098 179.601 177.584 -0.135 0.000 1.175 290 A CA 1.515 53.526 52.037 -0.043 0.000 0.628 290 A CB -0.563 18.463 19.000 0.045 0.000 0.814 290 A HN 0.495 nan 8.150 nan 0.000 0.444 291 I N -1.200 119.242 120.570 -0.214 0.000 2.202 291 I HA -0.216 3.967 4.170 0.022 0.000 0.242 291 I C 2.634 178.464 176.117 -0.477 0.000 1.091 291 I CA 1.623 62.665 61.300 -0.430 0.000 1.368 291 I CB -0.232 37.540 38.000 -0.381 0.000 1.058 291 I HN 0.316 nan 8.210 nan 0.000 0.410 292 R N 1.517 121.843 120.500 -0.291 0.000 2.105 292 R HA -0.156 4.197 4.340 0.022 0.000 0.239 292 R C 2.094 178.281 176.300 -0.189 0.000 1.135 292 R CA 1.791 57.755 56.100 -0.228 0.000 0.967 292 R CB -0.354 29.851 30.300 -0.159 0.000 0.861 292 R HN 0.365 nan 8.270 nan 0.000 0.442 293 A N -0.192 122.534 122.820 -0.156 0.000 2.167 293 A HA -0.025 4.308 4.320 0.022 0.000 0.214 293 A C 1.672 179.196 177.584 -0.099 0.000 1.151 293 A CA 0.988 52.964 52.037 -0.102 0.000 0.735 293 A CB -0.430 18.531 19.000 -0.065 0.000 0.802 293 A HN 0.423 nan 8.150 nan 0.000 0.467 294 N N -0.553 118.041 118.700 -0.175 0.000 2.433 294 N HA 0.004 4.757 4.740 0.022 0.000 0.213 294 N C 1.058 176.530 175.510 -0.063 0.000 1.032 294 N CA 1.755 54.737 53.050 -0.113 0.000 1.047 294 N CB -0.124 38.291 38.487 -0.120 0.000 1.293 294 N HN 0.497 nan 8.380 nan 0.000 0.524 295 Y N -2.118 118.176 120.300 -0.009 0.000 2.588 295 Y HA 0.590 5.154 4.550 0.023 0.000 0.247 295 Y C 1.241 177.133 175.900 -0.012 0.000 1.157 295 Y CA 0.212 58.309 58.100 -0.006 0.000 1.215 295 Y CB 0.056 38.517 38.460 0.001 0.000 1.245 295 Y HN 0.077 nan 8.280 nan 0.000 0.534 296 S N 0.843 116.384 115.700 -0.266 0.000 1.402 296 S HA -0.290 4.193 4.470 0.022 0.000 0.247 296 S C -0.238 174.289 174.600 -0.120 0.000 0.661 296 S CA 1.832 59.929 58.200 -0.172 0.000 1.198 296 S CB -1.749 61.395 63.200 -0.094 0.000 1.282 296 S HN 0.971 nan 8.310 nan 0.000 0.501 297 N N 1.537 120.290 118.700 0.089 0.000 2.484 297 N HA 0.681 5.434 4.740 0.022 0.000 0.269 297 N C -3.225 172.476 175.510 0.318 0.000 1.237 297 N CA -1.360 51.785 53.050 0.159 0.000 0.838 297 N CB 1.613 40.164 38.487 0.107 0.000 1.593 297 N HN 0.297 nan 8.380 nan 0.000 0.485 298 P HA 0.298 nan 4.420 nan 0.000 0.276 298 P C -2.592 174.708 177.300 -0.000 0.000 1.244 298 P CA -1.175 61.981 63.100 0.093 0.000 0.801 298 P CB -0.001 31.720 31.700 0.034 0.000 1.006 299 P HA 0.074 nan 4.420 nan 0.000 0.270 299 P C 0.515 177.758 177.300 -0.095 0.000 1.242 299 P CA 0.083 63.142 63.100 -0.070 0.000 0.768 299 P CB 0.488 32.132 31.700 -0.093 0.000 0.820 300 A N 3.513 126.299 122.820 -0.057 0.000 1.930 300 A HA -0.218 4.115 4.320 0.022 0.000 0.217 300 A C 2.095 179.630 177.584 -0.083 0.000 1.175 300 A CA 1.494 53.483 52.037 -0.080 0.000 0.627 300 A CB -1.454 17.522 19.000 -0.039 0.000 0.815 300 A HN 0.597 nan 8.150 nan 0.000 0.443 301 H N -0.211 118.789 119.070 -0.117 0.000 2.254 301 H HA -0.119 4.436 4.556 -0.002 0.000 0.294 301 H C 2.296 177.540 175.328 -0.140 0.000 1.071 301 H CA 2.510 58.494 56.048 -0.107 0.000 1.228 301 H CB -0.684 29.032 29.762 -0.077 0.000 1.358 301 H HN 0.339 nan 8.280 nan 0.000 0.495 302 G N -0.532 108.192 108.800 -0.127 0.000 2.442 302 G HA2 -0.264 3.709 3.960 0.022 0.000 0.219 302 G HA3 -0.264 3.709 3.960 0.022 0.000 0.219 302 G C 1.838 176.526 174.900 -0.353 0.000 1.141 302 G CA 1.079 46.045 45.100 -0.223 0.000 0.763 302 G HN 0.637 nan 8.290 nan 0.000 0.554 303 A N 0.475 123.052 122.820 -0.405 0.000 1.929 303 A HA 0.125 4.458 4.320 0.022 0.000 0.216 303 A C 2.690 180.057 177.584 -0.361 0.000 1.176 303 A CA 1.997 53.676 52.037 -0.596 0.000 0.628 303 A CB -0.454 17.979 19.000 -0.945 0.000 0.816 303 A HN 0.292 nan 8.150 nan 0.000 0.444 304 S N -0.258 115.264 115.700 -0.296 0.000 2.356 304 S HA -0.140 4.343 4.470 0.022 0.000 0.223 304 S C 1.928 176.385 174.600 -0.238 0.000 1.032 304 S CA 1.458 59.533 58.200 -0.209 0.000 1.005 304 S CB -0.488 62.607 63.200 -0.175 0.000 0.867 304 S HN 0.345 nan 8.310 nan 0.000 0.449 305 V N 1.631 121.342 119.914 -0.338 0.000 2.287 305 V HA -0.178 3.956 4.120 0.022 0.000 0.248 305 V C 2.320 178.205 176.094 -0.349 0.000 1.053 305 V CA 1.680 63.792 62.300 -0.314 0.000 1.027 305 V CB -0.820 30.801 31.823 -0.336 0.000 0.646 305 V HN 0.351 nan 8.190 nan 0.000 0.447 306 V N 0.185 119.788 119.914 -0.518 0.000 2.407 306 V HA -0.241 3.892 4.120 0.022 0.000 0.248 306 V C 2.668 178.473 176.094 -0.480 0.000 1.055 306 V CA 1.909 63.718 62.300 -0.818 0.000 1.049 306 V CB -1.182 29.915 31.823 -1.210 0.000 0.662 306 V HN 0.564 nan 8.190 nan 0.000 0.455 307 A N 1.009 123.682 122.820 -0.245 0.000 1.877 307 A HA -0.228 4.105 4.320 0.022 0.000 0.216 307 A C 2.520 180.010 177.584 -0.157 0.000 1.186 307 A CA 2.615 54.566 52.037 -0.144 0.000 0.620 307 A CB -1.019 17.963 19.000 -0.030 0.000 0.822 307 A HN 0.632 nan 8.150 nan 0.000 0.443 308 T N -1.572 112.886 114.554 -0.161 0.000 2.857 308 T HA -0.017 4.346 4.350 0.022 0.000 0.266 308 T C 1.870 176.460 174.700 -0.183 0.000 1.048 308 T CA 1.231 63.226 62.100 -0.176 0.000 1.139 308 T CB -0.539 68.213 68.868 -0.193 0.000 0.874 308 T HN 0.322 nan 8.240 nan 0.000 0.455 309 I N 1.205 121.674 120.570 -0.169 0.000 2.076 309 I HA -0.113 4.070 4.170 0.022 0.000 0.237 309 I C 2.583 178.646 176.117 -0.090 0.000 1.059 309 I CA 1.503 62.738 61.300 -0.108 0.000 1.317 309 I CB -0.438 37.529 38.000 -0.056 0.000 1.037 309 I HN 0.191 nan 8.210 nan 0.000 0.398 310 L N 0.577 121.718 121.223 -0.138 0.000 2.349 310 L HA -0.194 4.159 4.340 0.022 0.000 0.220 310 L C 2.410 179.239 176.870 -0.069 0.000 1.130 310 L CA 1.473 56.254 54.840 -0.099 0.000 0.791 310 L CB -0.515 41.439 42.059 -0.176 0.000 0.918 310 L HN 0.426 nan 8.230 nan 0.000 0.444 311 S N -2.347 113.298 115.700 -0.092 0.000 2.511 311 S HA 0.021 4.505 4.470 0.022 0.000 0.214 311 S C 0.825 175.381 174.600 -0.073 0.000 0.997 311 S CA -0.432 57.723 58.200 -0.075 0.000 0.908 311 S CB -0.073 63.079 63.200 -0.080 0.000 0.803 311 S HN 0.348 nan 8.310 nan 0.000 0.504 312 N N 2.671 121.318 118.700 -0.089 0.000 2.485 312 N HA 0.146 4.900 4.740 0.022 0.000 0.243 312 N C -0.213 175.268 175.510 -0.048 0.000 0.987 312 N CA -0.033 52.962 53.050 -0.091 0.000 0.940 312 N CB 1.555 39.951 38.487 -0.152 0.000 1.122 312 N HN 0.368 nan 8.380 nan 0.000 0.509 313 D N 2.734 123.116 120.400 -0.030 0.000 2.378 313 D HA -0.075 4.578 4.640 0.022 0.000 0.222 313 D C 1.324 177.621 176.300 -0.005 0.000 0.980 313 D CA 0.805 54.800 54.000 -0.008 0.000 0.907 313 D CB 0.239 41.036 40.800 -0.006 0.000 0.899 313 D HN 0.427 nan 8.370 nan 0.000 0.527 314 A N 0.131 122.941 122.820 -0.017 0.000 1.874 314 A HA 0.062 4.395 4.320 0.022 0.000 0.214 314 A C 2.004 179.586 177.584 -0.003 0.000 1.189 314 A CA 0.551 52.581 52.037 -0.013 0.000 0.615 314 A CB -0.650 18.338 19.000 -0.020 0.000 0.830 314 A HN 0.251 nan 8.150 nan 0.000 0.443 315 L N -0.168 121.048 121.223 -0.012 0.000 2.093 315 L HA -0.014 4.339 4.340 0.022 0.000 0.208 315 L C 2.480 179.392 176.870 0.070 0.000 1.085 315 L CA 1.876 56.721 54.840 0.008 0.000 0.755 315 L CB -0.707 41.330 42.059 -0.037 0.000 0.904 315 L HN 0.479 nan 8.230 nan 0.000 0.435 316 R N -0.934 119.609 120.500 0.072 0.000 2.148 316 R HA -0.104 4.249 4.340 0.022 0.000 0.227 316 R C 2.103 178.489 176.300 0.143 0.000 1.103 316 R CA 1.075 57.275 56.100 0.167 0.000 0.983 316 R CB -0.058 30.318 30.300 0.126 0.000 0.874 316 R HN 0.365 nan 8.270 nan 0.000 0.451 317 A N 0.962 123.814 122.820 0.053 0.000 1.898 317 A HA -0.091 4.242 4.320 0.022 0.000 0.216 317 A C 2.066 179.635 177.584 -0.025 0.000 1.181 317 A CA 1.084 53.120 52.037 -0.002 0.000 0.620 317 A CB -0.354 18.639 19.000 -0.011 0.000 0.819 317 A HN 0.309 nan 8.150 nan 0.000 0.442 318 I N -2.249 118.325 120.570 0.007 0.000 2.179 318 I HA -0.257 3.926 4.170 0.022 0.000 0.242 318 I C 2.427 178.532 176.117 -0.020 0.000 1.088 318 I CA 1.592 62.888 61.300 -0.007 0.000 1.357 318 I CB -0.374 37.638 38.000 0.020 0.000 1.051 318 I HN 0.726 nan 8.210 nan 0.000 0.409 319 W N 2.458 123.676 121.300 -0.136 0.000 2.333 319 W HA -0.217 4.456 4.660 0.023 0.000 0.316 319 W C 2.397 178.758 176.519 -0.264 0.000 1.215 319 W CA 1.631 58.842 57.345 -0.223 0.000 1.278 319 W CB -0.404 28.890 29.460 -0.278 0.000 1.154 319 W HN 0.066 nan 8.180 nan 0.000 0.486 320 E N -0.367 119.457 120.200 -0.627 0.000 2.097 320 E HA -0.312 4.051 4.350 0.022 0.000 0.196 320 E C 2.090 178.329 176.600 -0.601 0.000 1.000 320 E CA 1.573 57.472 56.400 -0.833 0.000 0.804 320 E CB -0.507 28.935 29.700 -0.430 0.000 0.740 320 E HN 0.334 nan 8.360 nan 0.000 0.454 321 Q N 0.756 120.336 119.800 -0.368 0.000 2.084 321 Q HA -0.153 4.201 4.340 0.022 0.000 0.202 321 Q C 1.872 177.690 176.000 -0.304 0.000 0.978 321 Q CA 1.271 56.910 55.803 -0.273 0.000 0.844 321 Q CB -0.100 28.539 28.738 -0.165 0.000 0.898 321 Q HN 0.407 nan 8.270 nan 0.000 0.426 322 E N -0.053 119.955 120.200 -0.321 0.000 2.153 322 E HA -0.186 4.178 4.350 0.022 0.000 0.194 322 E C 1.934 178.287 176.600 -0.412 0.000 0.988 322 E CA 0.716 56.947 56.400 -0.282 0.000 0.811 322 E CB -0.048 29.543 29.700 -0.182 0.000 0.746 322 E HN 0.118 nan 8.360 nan 0.000 0.466 323 L N 0.820 121.650 121.223 -0.655 0.000 2.072 323 L HA -0.112 4.241 4.340 0.022 0.000 0.205 323 L C 2.597 179.098 176.870 -0.614 0.000 1.079 323 L CA 2.163 56.552 54.840 -0.752 0.000 0.752 323 L CB -0.772 40.648 42.059 -1.065 0.000 0.906 323 L HN 0.105 nan 8.230 nan 0.000 0.436 324 T N -2.915 111.341 114.554 -0.496 0.000 2.915 324 T HA -0.157 4.206 4.350 0.022 0.000 0.269 324 T C 1.605 176.149 174.700 -0.259 0.000 1.071 324 T CA 1.520 63.408 62.100 -0.353 0.000 1.132 324 T CB -0.444 68.260 68.868 -0.274 0.000 0.878 324 T HN 0.341 nan 8.240 nan 0.000 0.479 325 D N 0.704 120.959 120.400 -0.241 0.000 2.144 325 D HA 0.047 4.701 4.640 0.022 0.000 0.200 325 D C 2.156 178.385 176.300 -0.118 0.000 0.978 325 D CA 1.066 54.980 54.000 -0.143 0.000 0.833 325 D CB -0.306 40.427 40.800 -0.113 0.000 0.961 325 D HN 0.466 nan 8.370 nan 0.000 0.470 326 M N -0.133 119.317 119.600 -0.249 0.000 2.086 326 M HA -0.117 4.376 4.480 0.022 0.000 0.261 326 M C 2.356 178.608 176.300 -0.080 0.000 1.067 326 M CA 1.139 56.262 55.300 -0.296 0.000 1.116 326 M CB -0.179 32.025 32.600 -0.659 0.000 1.348 326 M HN -0.092 nan 8.290 nan 0.000 0.407 327 R N 0.500 120.839 120.500 -0.269 0.000 2.083 327 R HA -0.194 4.160 4.340 0.022 0.000 0.237 327 R C 2.081 178.368 176.300 -0.021 0.000 1.137 327 R CA 1.846 57.855 56.100 -0.150 0.000 0.951 327 R CB -0.138 29.990 30.300 -0.287 0.000 0.851 327 R HN 0.476 nan 8.270 nan 0.000 0.434 328 Q N -0.523 119.245 119.800 -0.053 0.000 2.167 328 Q HA -0.168 4.185 4.340 0.022 0.000 0.202 328 Q C 2.194 178.212 176.000 0.031 0.000 0.970 328 Q CA 1.311 57.104 55.803 -0.015 0.000 0.855 328 Q CB -0.090 28.625 28.738 -0.039 0.000 0.911 328 Q HN 0.295 nan 8.270 nan 0.000 0.438 329 R N 0.793 121.337 120.500 0.074 0.000 2.073 329 R HA -0.138 4.215 4.340 0.022 0.000 0.234 329 R C 2.123 178.479 176.300 0.095 0.000 1.134 329 R CA 1.241 57.403 56.100 0.104 0.000 0.952 329 R CB -0.187 30.231 30.300 0.196 0.000 0.850 329 R HN 0.222 nan 8.270 nan 0.000 0.433 330 I N 0.871 121.529 120.570 0.148 0.000 2.163 330 I HA -0.330 3.853 4.170 0.022 0.000 0.243 330 I C 2.419 178.567 176.117 0.052 0.000 1.085 330 I CA 1.563 62.924 61.300 0.101 0.000 1.347 330 I CB -0.293 37.806 38.000 0.165 0.000 1.044 330 I HN 0.337 nan 8.210 nan 0.000 0.408 331 Q N 0.044 119.877 119.800 0.055 0.000 2.170 331 Q HA -0.201 4.152 4.340 0.022 0.000 0.203 331 Q C 2.295 178.314 176.000 0.032 0.000 0.976 331 Q CA 1.168 56.994 55.803 0.039 0.000 0.858 331 Q CB -0.064 28.693 28.738 0.030 0.000 0.907 331 Q HN 0.319 nan 8.270 nan 0.000 0.433 332 R N -0.246 120.272 120.500 0.029 0.000 2.115 332 R HA 0.025 4.378 4.340 0.022 0.000 0.226 332 R C 1.963 178.279 176.300 0.026 0.000 1.100 332 R CA 1.048 57.162 56.100 0.024 0.000 0.980 332 R CB -0.077 30.235 30.300 0.019 0.000 0.875 332 R HN 0.229 nan 8.270 nan 0.000 0.445 333 M N 0.038 119.651 119.600 0.021 0.000 2.288 333 M HA 0.006 4.499 4.480 0.022 0.000 0.266 333 M C 1.771 178.098 176.300 0.046 0.000 1.072 333 M CA 1.421 56.731 55.300 0.016 0.000 1.132 333 M CB -0.578 32.004 32.600 -0.031 0.000 1.386 333 M HN 0.067 nan 8.290 nan 0.000 0.432 334 R N -0.144 120.377 120.500 0.035 0.000 2.075 334 R HA -0.151 4.203 4.340 0.022 0.000 0.232 334 R C 2.213 178.574 176.300 0.103 0.000 1.126 334 R CA 1.225 57.365 56.100 0.067 0.000 0.963 334 R CB -0.402 29.926 30.300 0.046 0.000 0.858 334 R HN 0.369 nan 8.270 nan 0.000 0.435 335 Q N 0.690 120.528 119.800 0.063 0.000 2.046 335 Q HA -0.023 4.331 4.340 0.022 0.000 0.200 335 Q C 1.988 178.010 176.000 0.038 0.000 0.975 335 Q CA 1.050 56.878 55.803 0.042 0.000 0.836 335 Q CB -0.008 28.747 28.738 0.028 0.000 0.896 335 Q HN 0.235 nan 8.270 nan 0.000 0.428 336 L N -0.227 121.025 121.223 0.049 0.000 2.395 336 L HA -0.060 4.294 4.340 0.022 0.000 0.218 336 L C 1.617 178.523 176.870 0.059 0.000 1.130 336 L CA 0.722 55.583 54.840 0.036 0.000 0.826 336 L CB -0.148 41.931 42.059 0.032 0.000 0.941 336 L HN 0.324 nan 8.230 nan 0.000 0.451 337 F N -0.169 119.734 119.950 -0.078 0.000 2.149 337 F HA -0.118 4.422 4.527 0.023 0.000 0.294 337 F C 2.169 177.880 175.800 -0.148 0.000 1.095 337 F CA 1.429 59.359 58.000 -0.116 0.000 1.276 337 F CB -0.528 38.402 39.000 -0.116 0.000 1.023 337 F HN -0.207 nan 8.300 nan 0.000 0.480 338 V N 2.603 122.425 119.914 -0.153 0.000 2.231 338 V HA -0.407 3.726 4.120 0.022 0.000 0.248 338 V C 2.275 178.225 176.094 -0.239 0.000 1.054 338 V CA 2.476 64.630 62.300 -0.245 0.000 1.015 338 V CB -1.139 30.636 31.823 -0.080 0.000 0.638 338 V HN 0.602 nan 8.190 nan 0.000 0.444 339 N N -0.855 117.761 118.700 -0.140 0.000 2.409 339 N HA -0.118 4.635 4.740 0.022 0.000 0.179 339 N C 1.548 176.975 175.510 -0.139 0.000 1.032 339 N CA 1.496 54.476 53.050 -0.117 0.000 0.898 339 N CB -0.329 38.121 38.487 -0.062 0.000 0.971 339 N HN 0.432 nan 8.380 nan 0.000 0.441 340 T N 1.614 116.070 114.554 -0.163 0.000 2.951 340 T HA 0.099 4.463 4.350 0.022 0.000 0.268 340 T C 2.015 176.579 174.700 -0.226 0.000 1.073 340 T CA 0.319 62.329 62.100 -0.150 0.000 1.134 340 T CB 0.000 68.806 68.868 -0.103 0.000 0.884 340 T HN 0.151 nan 8.240 nan 0.000 0.479 341 L N 0.500 121.495 121.223 -0.379 0.000 2.072 341 L HA -0.035 4.318 4.340 0.022 0.000 0.205 341 L C 2.639 179.357 176.870 -0.253 0.000 1.079 341 L CA 1.260 55.831 54.840 -0.448 0.000 0.752 341 L CB -0.336 41.240 42.059 -0.805 0.000 0.906 341 L HN 0.233 nan 8.230 nan 0.000 0.436 342 Q N -0.607 119.079 119.800 -0.191 0.000 2.515 342 Q HA -0.139 4.214 4.340 0.022 0.000 0.212 342 Q C 1.501 177.455 176.000 -0.077 0.000 0.970 342 Q CA 0.631 56.374 55.803 -0.101 0.000 0.941 342 Q CB 0.305 29.001 28.738 -0.070 0.000 0.998 342 Q HN 0.491 nan 8.270 nan 0.000 0.518 343 E N -0.817 119.328 120.200 -0.092 0.000 2.290 343 E HA -0.006 4.357 4.350 0.022 0.000 0.197 343 E C 1.294 177.855 176.600 -0.063 0.000 0.948 343 E CA 0.095 56.456 56.400 -0.065 0.000 0.895 343 E CB 0.506 30.170 29.700 -0.061 0.000 0.865 343 E HN 0.004 nan 8.360 nan 0.000 0.486 344 K N 0.358 120.705 120.400 -0.088 0.000 2.432 344 K HA 0.054 4.387 4.320 0.022 0.000 0.196 344 K C 0.466 177.030 176.600 -0.061 0.000 1.038 344 K CA 0.680 56.920 56.287 -0.078 0.000 0.986 344 K CB 0.227 32.663 32.500 -0.106 0.000 0.782 344 K HN 0.223 nan 8.250 nan 0.000 0.485 345 G N 1.056 109.821 108.800 -0.059 0.000 3.316 345 G HA2 0.059 4.032 3.960 0.022 0.000 0.445 345 G HA3 0.059 4.032 3.960 0.022 0.000 0.445 345 G C -0.503 174.385 174.900 -0.020 0.000 1.002 345 G CA -0.067 45.013 45.100 -0.033 0.000 0.818 345 G HN 0.472 nan 8.290 nan 0.000 0.404 346 A N 2.742 125.561 122.820 -0.002 0.000 2.605 346 A HA 0.743 5.076 4.320 0.022 0.000 0.294 346 A C -0.187 177.432 177.584 0.058 0.000 1.062 346 A CA -0.350 51.705 52.037 0.030 0.000 0.682 346 A CB 1.217 20.240 19.000 0.039 0.000 1.278 346 A HN 1.239 nan 8.150 nan 0.000 0.410 347 N N 1.221 119.958 118.700 0.062 0.000 2.438 347 N HA 0.344 5.098 4.740 0.022 0.000 0.267 347 N C 0.111 175.678 175.510 0.095 0.000 1.222 347 N CA 0.675 53.762 53.050 0.061 0.000 0.930 347 N CB 0.097 38.612 38.487 0.048 0.000 1.083 347 N HN 0.839 nan 8.380 nan 0.000 0.476 348 R N 1.279 121.836 120.500 0.094 0.000 3.034 348 R HA 0.482 4.836 4.340 0.022 0.000 0.264 348 R C -1.812 174.525 176.300 0.062 0.000 1.030 348 R CA -0.898 55.267 56.100 0.108 0.000 0.903 348 R CB 0.727 31.230 30.300 0.338 0.000 1.414 348 R HN 0.256 nan 8.270 nan 0.000 0.429 349 D N -1.118 119.289 120.400 0.011 0.000 2.732 349 D HA 0.229 4.882 4.640 0.022 0.000 0.203 349 D C -1.550 174.699 176.300 -0.085 0.000 1.342 349 D CA -0.260 53.758 54.000 0.029 0.000 1.190 349 D CB 0.219 41.059 40.800 0.066 0.000 1.406 349 D HN 0.466 nan 8.370 nan 0.000 0.597 350 F N 0.951 120.805 119.950 -0.161 0.000 2.660 350 F HA 0.125 4.665 4.527 0.022 0.000 0.302 350 F C 2.296 177.739 175.800 -0.596 0.000 1.103 350 F CA 0.095 57.766 58.000 -0.548 0.000 1.340 350 F CB 0.427 39.151 39.000 -0.461 0.000 1.048 350 F HN 0.266 nan 8.300 nan 0.000 0.551 351 S N 0.151 115.777 115.700 -0.123 0.000 2.442 351 S HA -0.273 4.211 4.470 0.022 0.000 0.236 351 S C 1.932 176.517 174.600 -0.024 0.000 1.007 351 S CA 1.075 59.246 58.200 -0.048 0.000 0.965 351 S CB -1.313 61.906 63.200 0.031 0.000 0.773 351 S HN 0.551 nan 8.310 nan 0.000 0.504 352 F N 1.642 121.627 119.950 0.058 0.000 2.250 352 F HA 0.071 4.611 4.527 0.022 0.000 0.301 352 F C 1.799 177.660 175.800 0.102 0.000 1.077 352 F CA 0.002 58.044 58.000 0.069 0.000 1.348 352 F CB -0.836 38.184 39.000 0.034 0.000 1.040 352 F HN 0.077 nan 8.300 nan 0.000 0.509 353 I N 1.449 121.828 120.570 -0.318 0.000 2.208 353 I HA -0.249 3.934 4.170 0.022 0.000 0.245 353 I C 2.445 178.595 176.117 0.055 0.000 1.097 353 I CA 1.139 62.397 61.300 -0.069 0.000 1.363 353 I CB -0.954 37.012 38.000 -0.056 0.000 1.051 353 I HN 0.234 nan 8.210 nan 0.000 0.413 354 I N 0.677 121.268 120.570 0.036 0.000 2.493 354 I HA -0.196 3.988 4.170 0.022 0.000 0.254 354 I C 2.197 178.362 176.117 0.081 0.000 1.160 354 I CA 1.047 62.381 61.300 0.057 0.000 1.445 354 I CB -1.129 36.896 38.000 0.041 0.000 1.086 354 I HN 0.210 nan 8.210 nan 0.000 0.433 355 K N 0.906 121.373 120.400 0.110 0.000 2.296 355 K HA 0.013 4.346 4.320 0.022 0.000 0.200 355 K C 0.847 177.524 176.600 0.129 0.000 1.048 355 K CA 0.293 56.652 56.287 0.121 0.000 0.966 355 K CB -0.157 32.430 32.500 0.146 0.000 0.754 355 K HN 0.474 nan 8.250 nan 0.000 0.466 356 Q N 1.170 121.058 119.800 0.147 0.000 2.306 356 Q HA 0.144 4.498 4.340 0.022 0.000 0.241 356 Q C -0.307 175.759 176.000 0.110 0.000 0.948 356 Q CA -0.192 55.696 55.803 0.142 0.000 0.886 356 Q CB 0.804 29.644 28.738 0.170 0.000 1.227 356 Q HN 0.061 nan 8.270 nan 0.000 0.457 357 N N 0.415 119.184 118.700 0.114 0.000 2.370 357 N HA 0.624 5.378 4.740 0.022 0.000 0.303 357 N C -0.045 175.499 175.510 0.057 0.000 1.103 357 N CA 0.259 53.371 53.050 0.104 0.000 0.848 357 N CB 1.758 40.333 38.487 0.147 0.000 1.235 357 N HN 0.813 nan 8.380 nan 0.000 0.496 358 G N 0.230 109.054 108.800 0.041 0.000 2.698 358 G HA2 -0.241 3.733 3.960 0.022 0.000 0.225 358 G HA3 -0.241 3.733 3.960 0.022 0.000 0.225 358 G C 0.600 175.373 174.900 -0.211 0.000 1.345 358 G CA -0.154 44.898 45.100 -0.080 0.000 0.871 358 G HN 0.492 nan 8.290 nan 0.000 0.540 359 M N -0.389 118.897 119.600 -0.523 0.000 2.476 359 M HA 0.239 4.733 4.480 0.022 0.000 0.262 359 M C 0.345 176.171 176.300 -0.789 0.000 1.079 359 M CA 1.206 56.076 55.300 -0.716 0.000 1.104 359 M CB -0.105 31.844 32.600 -1.085 0.000 1.409 359 M HN 0.272 nan 8.290 nan 0.000 0.467 360 F N -0.306 119.541 119.950 -0.172 0.000 2.594 360 F HA 0.612 5.152 4.527 0.022 0.000 0.335 360 F C 0.301 176.047 175.800 -0.089 0.000 1.058 360 F CA -1.200 56.721 58.000 -0.132 0.000 0.981 360 F CB 1.542 40.443 39.000 -0.165 0.000 1.289 360 F HN -0.117 nan 8.300 nan 0.000 0.490 361 S N -0.147 115.659 115.700 0.175 0.000 2.614 361 S HA 0.521 5.005 4.470 0.022 0.000 0.280 361 S C -1.840 172.894 174.600 0.223 0.000 1.111 361 S CA -0.950 57.327 58.200 0.127 0.000 0.847 361 S CB 0.815 64.126 63.200 0.186 0.000 1.079 361 S HN 0.263 nan 8.310 nan 0.000 0.452 362 F N 3.184 123.206 119.950 0.121 0.000 2.421 362 F HA 0.410 4.950 4.527 0.022 0.000 0.358 362 F C 2.059 178.033 175.800 0.290 0.000 1.115 362 F CA -1.142 56.926 58.000 0.113 0.000 1.160 362 F CB 1.160 40.134 39.000 -0.043 0.000 1.123 362 F HN 0.869 nan 8.300 nan 0.000 0.508 363 S N 1.574 117.568 115.700 0.490 0.000 2.423 363 S HA 0.063 4.546 4.470 0.022 0.000 0.231 363 S C 1.670 176.615 174.600 0.574 0.000 1.014 363 S CA 0.696 59.233 58.200 0.561 0.000 0.965 363 S CB -0.450 63.011 63.200 0.435 0.000 0.785 363 S HN 1.214 nan 8.310 nan 0.000 0.495 364 G N 0.121 109.140 108.800 0.366 0.000 2.144 364 G HA2 -0.156 3.818 3.960 0.022 0.000 0.218 364 G HA3 -0.156 3.818 3.960 0.022 0.000 0.218 364 G C -0.290 174.726 174.900 0.193 0.000 0.988 364 G CA -0.071 45.186 45.100 0.262 0.000 0.659 364 G HN 0.402 nan 8.290 nan 0.000 0.522 365 L N 2.116 123.450 121.223 0.185 0.000 2.371 365 L HA 0.631 4.984 4.340 0.022 0.000 0.272 365 L C 1.534 178.439 176.870 0.058 0.000 1.124 365 L CA 0.361 55.284 54.840 0.138 0.000 0.816 365 L CB 1.156 43.306 42.059 0.152 0.000 1.129 365 L HN 0.430 nan 8.230 nan 0.000 0.448 366 T N -0.543 114.041 114.554 0.050 0.000 2.868 366 T HA 0.200 4.564 4.350 0.022 0.000 0.292 366 T C 1.131 175.837 174.700 0.011 0.000 1.028 366 T CA -0.420 61.690 62.100 0.017 0.000 1.059 366 T CB 0.562 69.443 68.868 0.022 0.000 0.991 366 T HN 0.728 nan 8.240 nan 0.000 0.531 367 K N 0.997 121.393 120.400 -0.007 0.000 2.209 367 K HA -0.184 4.149 4.320 0.022 0.000 0.204 367 K C 1.739 178.341 176.600 0.005 0.000 1.048 367 K CA 1.594 57.877 56.287 -0.007 0.000 0.940 367 K CB -0.204 32.286 32.500 -0.016 0.000 0.729 367 K HN 0.768 nan 8.250 nan 0.000 0.451 368 E N 1.123 121.330 120.200 0.011 0.000 2.047 368 E HA -0.167 4.197 4.350 0.022 0.000 0.191 368 E C 2.303 178.922 176.600 0.033 0.000 0.987 368 E CA 1.389 57.800 56.400 0.019 0.000 0.799 368 E CB 0.071 29.783 29.700 0.021 0.000 0.752 368 E HN 0.415 nan 8.360 nan 0.000 0.449 369 Q N -0.056 119.769 119.800 0.043 0.000 2.046 369 Q HA -0.150 4.204 4.340 0.022 0.000 0.200 369 Q C 2.523 178.559 176.000 0.061 0.000 0.975 369 Q CA 1.779 57.619 55.803 0.062 0.000 0.836 369 Q CB -0.185 28.597 28.738 0.074 0.000 0.896 369 Q HN 0.331 nan 8.270 nan 0.000 0.428 370 V N -1.044 118.897 119.914 0.045 0.000 2.568 370 V HA -0.237 3.896 4.120 0.022 0.000 0.253 370 V C 1.915 178.014 176.094 0.009 0.000 1.072 370 V CA 1.494 63.814 62.300 0.034 0.000 1.084 370 V CB -0.599 31.238 31.823 0.024 0.000 0.676 370 V HN 0.324 nan 8.190 nan 0.000 0.469 371 L N 0.862 122.089 121.223 0.007 0.000 1.988 371 L HA -0.109 4.244 4.340 0.022 0.000 0.207 371 L C 3.193 180.067 176.870 0.008 0.000 1.071 371 L CA 2.308 57.141 54.840 -0.012 0.000 0.744 371 L CB -0.385 41.670 42.059 -0.006 0.000 0.893 371 L HN 0.452 nan 8.230 nan 0.000 0.433 372 R N -0.511 120.018 120.500 0.049 0.000 2.241 372 R HA -0.176 4.177 4.340 0.022 0.000 0.224 372 R C 1.968 178.378 176.300 0.184 0.000 1.101 372 R CA 0.991 57.144 56.100 0.088 0.000 0.995 372 R CB -0.498 29.868 30.300 0.109 0.000 0.870 372 R HN 0.221 nan 8.270 nan 0.000 0.463 373 L N 1.574 122.895 121.223 0.164 0.000 2.005 373 L HA -0.091 4.262 4.340 0.022 0.000 0.207 373 L C 2.919 179.894 176.870 0.174 0.000 1.072 373 L CA 1.873 56.846 54.840 0.222 0.000 0.744 373 L CB -0.724 41.398 42.059 0.105 0.000 0.895 373 L HN 0.217 nan 8.230 nan 0.000 0.433 374 R N -0.489 119.996 120.500 -0.025 0.000 2.070 374 R HA -0.187 4.167 4.340 0.022 0.000 0.233 374 R C 2.198 178.452 176.300 -0.076 0.000 1.137 374 R CA 1.715 57.672 56.100 -0.239 0.000 0.945 374 R CB -0.439 29.535 30.300 -0.543 0.000 0.845 374 R HN 0.374 nan 8.270 nan 0.000 0.430 375 E N 0.809 120.977 120.200 -0.054 0.000 2.012 375 E HA -0.239 4.124 4.350 0.022 0.000 0.197 375 E C 1.615 178.178 176.600 -0.062 0.000 1.007 375 E CA 1.698 58.075 56.400 -0.038 0.000 0.816 375 E CB -0.144 29.534 29.700 -0.036 0.000 0.762 375 E HN 0.466 nan 8.360 nan 0.000 0.451 376 E N -1.977 118.153 120.200 -0.117 0.000 2.481 376 E HA -0.059 4.304 4.350 0.022 0.000 0.195 376 E C 0.879 177.028 176.600 -0.752 0.000 1.047 376 E CA 0.253 56.401 56.400 -0.420 0.000 0.867 376 E CB 0.195 29.575 29.700 -0.533 0.000 0.858 376 E HN 0.166 nan 8.360 nan 0.000 0.513 377 F N -2.128 117.851 119.950 0.048 0.000 2.856 377 F HA 0.325 4.866 4.527 0.022 0.000 0.338 377 F C 1.322 177.191 175.800 0.116 0.000 1.005 377 F CA 0.229 58.271 58.000 0.069 0.000 1.155 377 F CB 1.313 40.352 39.000 0.064 0.000 1.010 377 F HN 0.034 nan 8.300 nan 0.000 0.587 378 G N 1.347 110.339 108.800 0.320 0.000 2.136 378 G HA2 -0.227 3.746 3.960 0.022 0.000 0.242 378 G HA3 -0.227 3.746 3.960 0.022 0.000 0.242 378 G C -0.242 174.983 174.900 0.542 0.000 0.989 378 G CA 0.096 45.455 45.100 0.430 0.000 0.682 378 G HN 0.156 nan 8.290 nan 0.000 0.522 379 V N 1.469 121.630 119.914 0.412 0.000 2.385 379 V HA 0.515 4.649 4.120 0.022 0.000 0.269 379 V C 0.054 176.355 176.094 0.345 0.000 1.043 379 V CA -0.819 61.687 62.300 0.344 0.000 0.906 379 V CB 0.512 32.447 31.823 0.188 0.000 0.995 379 V HN 0.226 nan 8.190 nan 0.000 0.467 380 Y N 3.129 123.507 120.300 0.129 0.000 2.334 380 Y HA 0.768 5.331 4.550 0.023 0.000 0.328 380 Y C 0.446 176.370 175.900 0.039 0.000 1.130 380 Y CA -0.677 57.482 58.100 0.098 0.000 1.163 380 Y CB 1.798 40.328 38.460 0.116 0.000 1.207 380 Y HN 0.736 nan 8.280 nan 0.000 0.471 381 A N 1.196 124.083 122.820 0.113 0.000 2.612 381 A HA 0.693 5.026 4.320 0.022 0.000 0.293 381 A C -1.495 176.128 177.584 0.065 0.000 1.075 381 A CA -0.903 51.185 52.037 0.086 0.000 0.680 381 A CB 0.520 19.567 19.000 0.077 0.000 1.279 381 A HN 0.479 nan 8.150 nan 0.000 0.411 382 V N 0.776 120.734 119.914 0.074 0.000 2.637 382 V HA 0.451 4.585 4.120 0.022 0.000 0.296 382 V C 1.782 177.902 176.094 0.044 0.000 1.046 382 V CA 0.232 62.569 62.300 0.060 0.000 1.066 382 V CB 0.213 32.076 31.823 0.067 0.000 0.968 382 V HN 1.803 nan 8.190 nan 0.000 0.483 383 A N 3.696 126.529 122.820 0.022 0.000 1.985 383 A HA -0.231 4.102 4.320 0.022 0.000 0.223 383 A C 2.246 179.814 177.584 -0.027 0.000 1.189 383 A CA 2.667 54.703 52.037 -0.001 0.000 0.658 383 A CB -1.040 17.957 19.000 -0.006 0.000 0.820 383 A HN 1.387 nan 8.150 nan 0.000 0.464 384 S N -1.816 113.867 115.700 -0.029 0.000 2.595 384 S HA 0.299 4.782 4.470 0.022 0.000 0.235 384 S C 1.518 175.957 174.600 -0.267 0.000 0.974 384 S CA 1.154 59.257 58.200 -0.161 0.000 0.942 384 S CB -0.662 62.508 63.200 -0.049 0.000 0.766 384 S HN 2.102 nan 8.310 nan 0.000 0.536 385 G N 1.249 110.024 108.800 -0.042 0.000 2.143 385 G HA2 -0.306 3.667 3.960 0.022 0.000 0.249 385 G HA3 -0.306 3.667 3.960 0.022 0.000 0.249 385 G C 0.066 175.098 174.900 0.220 0.000 0.981 385 G CA 0.071 45.197 45.100 0.042 0.000 0.665 385 G HN 0.718 nan 8.290 nan 0.000 0.528 386 R N -0.009 120.677 120.500 0.310 0.000 2.491 386 R HA 0.523 4.877 4.340 0.022 0.000 0.283 386 R C -0.660 175.774 176.300 0.224 0.000 1.072 386 R CA -0.116 56.221 56.100 0.396 0.000 1.048 386 R CB 0.838 31.317 30.300 0.298 0.000 0.983 386 R HN 0.135 nan 8.270 nan 0.000 0.450 387 V N 4.906 124.945 119.914 0.208 0.000 2.588 387 V HA 0.148 4.281 4.120 0.022 0.000 0.304 387 V C -0.746 175.421 176.094 0.123 0.000 1.042 387 V CA -0.984 61.381 62.300 0.108 0.000 0.877 387 V CB 1.926 33.750 31.823 0.003 0.000 0.996 387 V HN 0.787 nan 8.190 nan 0.000 0.425 388 N N 4.818 123.574 118.700 0.094 0.000 2.415 388 N HA 0.139 4.893 4.740 0.022 0.000 0.246 388 N C 0.791 176.204 175.510 -0.162 0.000 1.078 388 N CA 0.076 53.123 53.050 -0.006 0.000 0.942 388 N CB 1.713 40.215 38.487 0.026 0.000 1.140 388 N HN 0.390 nan 8.380 nan 0.000 0.501 389 V N 3.550 123.332 119.914 -0.219 0.000 2.469 389 V HA -0.212 3.922 4.120 0.022 0.000 0.251 389 V C 2.143 178.110 176.094 -0.211 0.000 1.064 389 V CA 2.115 64.274 62.300 -0.236 0.000 1.066 389 V CB -0.918 30.786 31.823 -0.198 0.000 0.667 389 V HN 0.789 nan 8.190 nan 0.000 0.461 390 A N 0.313 122.995 122.820 -0.230 0.000 2.248 390 A HA 0.081 4.415 4.320 0.022 0.000 0.210 390 A C 2.122 179.539 177.584 -0.279 0.000 1.174 390 A CA 1.222 53.094 52.037 -0.274 0.000 0.750 390 A CB -0.606 18.205 19.000 -0.315 0.000 0.780 390 A HN 0.550 nan 8.150 nan 0.000 0.478 391 G N -1.089 107.582 108.800 -0.216 0.000 3.042 391 G HA2 0.338 4.311 3.960 0.022 0.000 0.212 391 G HA3 0.338 4.311 3.960 0.022 0.000 0.212 391 G C 0.467 175.277 174.900 -0.150 0.000 1.166 391 G CA -0.296 44.693 45.100 -0.185 0.000 0.767 391 G HN 0.467 nan 8.290 nan 0.000 0.546 392 M N 2.136 121.645 119.600 -0.152 0.000 2.157 392 M HA 0.368 4.861 4.480 0.022 0.000 0.354 392 M C 0.072 176.320 176.300 -0.087 0.000 1.170 392 M CA -0.396 54.840 55.300 -0.107 0.000 1.060 392 M CB 1.813 34.342 32.600 -0.118 0.000 1.615 392 M HN 0.055 nan 8.290 nan 0.000 0.460 393 T N -0.779 113.741 114.554 -0.056 0.000 2.950 393 T HA 0.512 4.875 4.350 0.022 0.000 0.288 393 T C -2.383 172.306 174.700 -0.018 0.000 1.035 393 T CA -2.014 60.060 62.100 -0.043 0.000 1.028 393 T CB 1.585 70.431 68.868 -0.036 0.000 1.109 393 T HN 0.302 nan 8.240 nan 0.000 0.514 394 P HA 0.007 nan 4.420 nan 0.000 0.225 394 P C 0.700 178.001 177.300 0.001 0.000 1.148 394 P CA 0.732 63.831 63.100 -0.001 0.000 0.779 394 P CB 0.117 31.817 31.700 -0.001 0.000 0.780 395 D N -0.629 119.770 120.400 -0.001 0.000 2.144 395 D HA -0.079 4.574 4.640 0.022 0.000 0.207 395 D C 1.412 177.717 176.300 0.008 0.000 0.970 395 D CA 1.136 55.138 54.000 0.004 0.000 0.853 395 D CB -0.737 40.065 40.800 0.003 0.000 1.007 395 D HN 0.261 nan 8.370 nan 0.000 0.469 396 N N 0.521 119.226 118.700 0.008 0.000 2.461 396 N HA -0.072 4.681 4.740 0.022 0.000 0.188 396 N C 1.430 176.953 175.510 0.022 0.000 1.134 396 N CA 0.175 53.236 53.050 0.017 0.000 0.878 396 N CB -0.205 38.294 38.487 0.019 0.000 0.972 396 N HN 0.007 nan 8.380 nan 0.000 0.456 397 M N 0.624 120.236 119.600 0.020 0.000 2.159 397 M HA 0.144 4.637 4.480 0.022 0.000 0.263 397 M C 1.856 178.170 176.300 0.023 0.000 1.063 397 M CA 1.080 56.403 55.300 0.038 0.000 1.110 397 M CB -0.623 32.000 32.600 0.037 0.000 1.374 397 M HN 0.284 nan 8.290 nan 0.000 0.411 398 A N 1.197 124.022 122.820 0.007 0.000 1.835 398 A HA -0.073 4.261 4.320 0.022 0.000 0.215 398 A C -0.229 177.349 177.584 -0.009 0.000 1.199 398 A CA 1.776 53.809 52.037 -0.007 0.000 0.615 398 A CB -2.377 16.620 19.000 -0.004 0.000 0.838 398 A HN 0.484 nan 8.150 nan 0.000 0.444 399 P HA -0.167 nan 4.420 nan 0.000 0.218 399 P C 1.818 179.113 177.300 -0.009 0.000 1.148 399 P CA 1.029 64.136 63.100 0.013 0.000 0.822 399 P CB -0.168 31.558 31.700 0.043 0.000 0.784 400 L N -0.218 121.011 121.223 0.010 0.000 1.994 400 L HA -0.171 4.183 4.340 0.022 0.000 0.208 400 L C 2.502 179.360 176.870 -0.019 0.000 1.071 400 L CA 1.971 56.822 54.840 0.019 0.000 0.745 400 L CB -0.782 41.316 42.059 0.065 0.000 0.892 400 L HN 0.036 nan 8.230 nan 0.000 0.431 401 C N -0.170 119.113 119.300 -0.029 0.000 2.432 401 C HA -0.113 4.360 4.460 0.022 0.000 0.280 401 C C 2.498 177.398 174.990 -0.150 0.000 1.353 401 C CA 0.434 59.380 59.018 -0.121 0.000 1.766 401 C CB -0.831 26.811 27.740 -0.163 0.000 1.924 401 C HN 0.544 nan 8.230 nan 0.000 0.509 402 E N 1.027 121.154 120.200 -0.121 0.000 2.028 402 E HA -0.150 4.214 4.350 0.022 0.000 0.191 402 E C 2.451 178.905 176.600 -0.243 0.000 0.988 402 E CA 1.325 57.647 56.400 -0.131 0.000 0.799 402 E CB -0.278 29.378 29.700 -0.073 0.000 0.755 402 E HN 0.637 nan 8.360 nan 0.000 0.447 403 A N 1.575 124.176 122.820 -0.364 0.000 1.865 403 A HA -0.220 4.113 4.320 0.022 0.000 0.217 403 A C 2.208 179.454 177.584 -0.562 0.000 1.191 403 A CA 1.344 52.883 52.037 -0.830 0.000 0.623 403 A CB -0.814 17.725 19.000 -0.768 0.000 0.826 403 A HN 0.172 nan 8.150 nan 0.000 0.444 404 I N -0.393 120.006 120.570 -0.286 0.000 2.151 404 I HA -0.253 3.931 4.170 0.022 0.000 0.243 404 I C 2.318 178.353 176.117 -0.138 0.000 1.080 404 I CA 1.468 62.674 61.300 -0.157 0.000 1.339 404 I CB -0.322 37.615 38.000 -0.104 0.000 1.039 404 I HN 0.172 nan 8.210 nan 0.000 0.409 405 V N 0.964 120.781 119.914 -0.162 0.000 2.594 405 V HA -0.143 3.991 4.120 0.022 0.000 0.253 405 V C 1.432 177.485 176.094 -0.069 0.000 1.069 405 V CA 1.147 63.385 62.300 -0.103 0.000 1.082 405 V CB -1.014 30.742 31.823 -0.111 0.000 0.680 405 V HN 0.418 nan 8.190 nan 0.000 0.469 409 L N 0.000 121.257 121.223 0.057 0.000 2.949 409 L HA 0.000 4.353 4.340 0.022 0.000 0.249 409 L CA 0.000 54.889 54.840 0.081 0.000 0.813 409 L CB 0.000 42.120 42.059 0.102 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502