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 1qup_1_B DATA FIRST_RESID 5 DATA SEQUENCE DTYEATYAIP XHCENCVNDI KAcLKNVPGI NSLNFDIEQQ IXSVESSVAP DATA SEQUENCE STIINTLRNc GKDAIIRGAG KPNSSAVAIL ETFQKYTIDQ KKDTAVRGLA DATA SEQUENCE RIVQVGENKT LFDITVNGVP EAGNYHASIH EKGDVSKGVE STGKVWHKFD DATA SEQUENCE EPIECFNESD LGKNLYSGKT FLSAPLPTWQ LIGRSFVISK SLNHPENEPS DATA SEQUENCE SVKDYSFLGV IARSAGVWE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.415 176.300 0.192 0.000 2.045 5 D CA 0.000 54.075 54.000 0.125 0.000 0.868 5 D CB 0.000 40.872 40.800 0.120 0.000 0.688 6 T N 1.451 116.094 114.554 0.147 0.000 2.845 6 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 6 T C -0.206 174.602 174.700 0.181 0.000 0.980 6 T CA -0.248 61.920 62.100 0.112 0.000 1.071 6 T CB 0.764 69.653 68.868 0.035 0.000 0.941 6 T HN 0.307 nan 8.240 nan 0.000 0.487 7 Y N -0.336 119.991 120.300 0.044 0.000 2.638 7 Y HA 0.670 5.220 4.550 -0.000 0.000 0.335 7 Y C -1.044 174.880 175.900 0.040 0.000 1.155 7 Y CA -1.522 56.603 58.100 0.042 0.000 1.046 7 Y CB 1.219 39.709 38.460 0.051 0.000 1.303 7 Y HN 0.658 nan 8.280 nan 0.000 0.460 8 E N 1.987 122.222 120.200 0.059 0.000 2.187 8 E HA 0.859 5.209 4.350 -0.000 0.000 0.268 8 E C -1.489 175.164 176.600 0.089 0.000 0.896 8 E CA -1.318 55.068 56.400 -0.024 0.000 0.766 8 E CB 2.330 32.019 29.700 -0.019 0.000 1.142 8 E HN 0.972 nan 8.360 nan 0.000 0.408 9 A N 2.650 125.486 122.820 0.027 0.000 2.414 9 A HA 0.633 4.952 4.320 -0.000 0.000 0.306 9 A C -0.654 176.771 177.584 -0.265 0.000 1.054 9 A CA -0.761 51.233 52.037 -0.070 0.000 0.724 9 A CB 2.052 21.056 19.000 0.007 0.000 1.267 9 A HN 0.561 nan 8.150 nan 0.000 0.418 10 T N 1.793 116.129 114.554 -0.363 0.000 2.824 10 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 10 T C -1.337 173.090 174.700 -0.455 0.000 0.995 10 T CA 0.251 62.178 62.100 -0.290 0.000 1.009 10 T CB 0.313 69.100 68.868 -0.134 0.000 0.955 10 T HN 0.399 nan 8.240 nan 0.000 0.452 11 Y N 0.624 120.922 120.300 -0.002 0.000 2.425 11 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 11 Y C 0.165 176.064 175.900 -0.001 0.000 0.969 11 Y CA -1.333 56.773 58.100 0.008 0.000 1.052 11 Y CB 1.573 40.019 38.460 -0.022 0.000 1.215 11 Y HN 0.747 nan 8.280 nan 0.000 0.451 12 A N 4.616 127.536 122.820 0.168 0.000 2.289 12 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 12 A C -0.735 176.904 177.584 0.091 0.000 1.208 12 A CA -0.300 51.795 52.037 0.097 0.000 0.845 12 A CB -0.172 18.878 19.000 0.083 0.000 1.125 12 A HN 0.725 nan 8.150 nan 0.000 0.517 13 I N 4.042 124.647 120.570 0.059 0.000 2.656 13 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 13 I C -2.169 173.958 176.117 0.016 0.000 1.144 13 I CA -1.942 59.384 61.300 0.044 0.000 1.038 13 I CB 2.594 40.629 38.000 0.059 0.000 1.244 13 I HN 0.543 nan 8.210 nan 0.000 0.420 17 C N 0.462 119.832 119.300 0.117 0.000 2.459 17 C HA 0.266 4.726 4.460 -0.000 0.000 0.374 17 C C 1.982 176.988 174.990 0.027 0.000 1.241 17 C CA -0.246 58.806 59.018 0.057 0.000 2.352 17 C CB 1.800 29.564 27.740 0.041 0.000 2.490 17 C HN 0.673 nan 8.230 nan 0.000 0.583 18 E N 1.412 121.619 120.200 0.010 0.000 2.113 18 E HA -0.283 4.067 4.350 -0.000 0.000 0.210 18 E C 1.100 177.691 176.600 -0.015 0.000 1.040 18 E CA 2.314 58.711 56.400 -0.005 0.000 0.847 18 E CB -0.054 29.642 29.700 -0.007 0.000 0.755 18 E HN 0.828 nan 8.360 nan 0.000 0.459 19 N N -0.624 118.069 118.700 -0.013 0.000 2.214 19 N HA 0.044 4.784 4.740 -0.000 0.000 0.214 19 N C 0.987 176.481 175.510 -0.027 0.000 1.132 19 N CA 0.006 53.041 53.050 -0.024 0.000 0.856 19 N CB 0.110 38.586 38.487 -0.019 0.000 1.020 19 N HN 0.206 nan 8.380 nan 0.000 0.509 20 C N 0.181 119.473 119.300 -0.014 0.000 2.393 20 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 20 C C 2.717 177.686 174.990 -0.036 0.000 1.215 20 C CA 0.803 59.818 59.018 -0.004 0.000 1.743 20 C CB -0.722 27.034 27.740 0.027 0.000 2.044 20 C HN 0.226 nan 8.230 nan 0.000 0.464 21 V N 1.493 121.343 119.914 -0.107 0.000 2.427 21 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 21 V C 2.160 178.089 176.094 -0.275 0.000 1.051 21 V CA 1.880 64.001 62.300 -0.298 0.000 1.048 21 V CB -0.714 30.818 31.823 -0.485 0.000 0.666 21 V HN 0.538 nan 8.190 nan 0.000 0.456 22 N N 0.418 119.018 118.700 -0.166 0.000 2.188 22 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 22 N C 1.507 176.981 175.510 -0.060 0.000 1.018 22 N CA 1.500 54.483 53.050 -0.113 0.000 0.858 22 N CB -0.285 38.155 38.487 -0.078 0.000 0.989 22 N HN 0.482 nan 8.380 nan 0.000 0.426 23 D N 0.807 121.184 120.400 -0.038 0.000 2.149 23 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 23 D C 2.097 178.404 176.300 0.012 0.000 0.972 23 D CA 0.374 54.368 54.000 -0.010 0.000 0.835 23 D CB -0.109 40.688 40.800 -0.004 0.000 0.966 23 D HN 0.300 nan 8.370 nan 0.000 0.476 24 I N 0.813 121.403 120.570 0.033 0.000 2.252 24 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 24 I C 2.246 178.437 176.117 0.124 0.000 1.102 24 I CA 1.023 62.386 61.300 0.104 0.000 1.385 24 I CB -0.087 38.059 38.000 0.245 0.000 1.064 24 I HN -0.087 nan 8.210 nan 0.000 0.414 25 K N 0.968 121.425 120.400 0.095 0.000 2.057 25 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 25 K C 2.295 178.926 176.600 0.051 0.000 1.049 25 K CA 1.511 57.858 56.287 0.099 0.000 0.931 25 K CB -0.280 32.232 32.500 0.020 0.000 0.714 25 K HN 0.300 nan 8.250 nan 0.000 0.440 26 A N 1.102 123.934 122.820 0.021 0.000 1.902 26 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 26 A C 2.405 179.999 177.584 0.016 0.000 1.181 26 A CA 1.664 53.709 52.037 0.013 0.000 0.623 26 A CB -1.187 17.814 19.000 0.002 0.000 0.818 26 A HN 0.542 nan 8.150 nan 0.000 0.443 27 c N -0.625 117.987 118.600 0.020 0.000 2.413 27 c HA -0.038 4.532 4.570 -0.000 0.000 0.276 27 c C 2.364 176.460 174.090 0.010 0.000 1.248 27 c CA 1.319 57.655 56.329 0.011 0.000 1.742 27 c CB -1.314 41.201 42.510 0.009 0.000 2.017 27 c HN 0.566 nan 8.230 nan 0.000 0.481 28 L N 0.323 121.560 121.223 0.024 0.000 2.607 28 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 28 L C 2.265 179.149 176.870 0.023 0.000 1.123 28 L CA 0.164 55.014 54.840 0.018 0.000 0.890 28 L CB -0.609 41.464 42.059 0.023 0.000 1.103 28 L HN 0.196 nan 8.230 nan 0.000 0.468 29 K N 1.412 121.828 120.400 0.027 0.000 2.089 29 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 29 K C 1.461 178.071 176.600 0.017 0.000 1.048 29 K CA 1.670 57.972 56.287 0.025 0.000 0.926 29 K CB -0.073 32.439 32.500 0.020 0.000 0.714 29 K HN 0.269 nan 8.250 nan 0.000 0.448 30 N N -0.022 118.685 118.700 0.013 0.000 2.268 30 N HA 0.023 4.763 4.740 -0.000 0.000 0.204 30 N C -0.891 174.625 175.510 0.011 0.000 1.124 30 N CA 0.023 53.080 53.050 0.011 0.000 0.838 30 N CB 0.700 39.193 38.487 0.009 0.000 0.994 30 N HN -0.081 nan 8.380 nan 0.000 0.489 31 V N 4.673 124.593 119.914 0.010 0.000 2.439 31 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 31 V C -1.722 174.380 176.094 0.012 0.000 1.040 31 V CA -1.084 61.222 62.300 0.010 0.000 1.002 31 V CB 0.814 32.640 31.823 0.005 0.000 1.000 31 V HN 0.086 nan 8.190 nan 0.000 0.477 32 P HA 0.330 nan 4.420 nan 0.000 0.276 32 P C 0.636 177.947 177.300 0.019 0.000 1.230 32 P CA 0.517 63.628 63.100 0.017 0.000 0.776 32 P CB 1.415 33.126 31.700 0.019 0.000 0.888 33 G N 2.591 111.399 108.800 0.014 0.000 2.184 33 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 33 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 33 G C -0.013 174.882 174.900 -0.008 0.000 0.995 33 G CA -0.476 44.631 45.100 0.011 0.000 0.651 33 G HN 0.503 nan 8.290 nan 0.000 0.511 34 I N 1.897 122.461 120.570 -0.009 0.000 2.312 34 I HA 0.207 4.376 4.170 -0.000 0.000 0.291 34 I C 1.071 177.175 176.117 -0.020 0.000 1.031 34 I CA -0.783 60.502 61.300 -0.025 0.000 1.293 34 I CB 0.951 38.942 38.000 -0.015 0.000 1.403 34 I HN 0.013 nan 8.210 nan 0.000 0.484 35 N N 3.883 122.561 118.700 -0.036 0.000 2.290 35 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 35 N C 0.296 175.797 175.510 -0.015 0.000 1.016 35 N CA 0.597 53.633 53.050 -0.023 0.000 0.871 35 N CB 0.279 38.747 38.487 -0.032 0.000 0.987 35 N HN 0.710 nan 8.380 nan 0.000 0.431 36 S N -0.620 115.065 115.700 -0.026 0.000 2.552 36 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 36 S C -1.445 173.136 174.600 -0.032 0.000 1.150 36 S CA -1.001 57.192 58.200 -0.013 0.000 0.849 36 S CB 1.221 64.415 63.200 -0.010 0.000 1.113 36 S HN 0.016 nan 8.310 nan 0.000 0.458 37 L N 2.196 123.411 121.223 -0.014 0.000 2.376 37 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 37 L C -1.078 175.744 176.870 -0.080 0.000 0.987 37 L CA -0.782 54.001 54.840 -0.094 0.000 0.828 37 L CB 1.884 43.925 42.059 -0.029 0.000 1.249 37 L HN 0.632 nan 8.230 nan 0.000 0.409 38 N N 2.921 121.506 118.700 -0.190 0.000 2.479 38 N HA 0.488 5.228 4.740 -0.000 0.000 0.261 38 N C -1.212 174.197 175.510 -0.168 0.000 0.979 38 N CA -0.212 52.794 53.050 -0.072 0.000 0.930 38 N CB 1.190 39.655 38.487 -0.036 0.000 1.172 38 N HN 0.222 nan 8.380 nan 0.000 0.499 39 F N 0.476 120.442 119.950 0.026 0.000 2.415 39 F HA 0.255 4.782 4.527 -0.000 0.000 0.348 39 F C 0.859 176.677 175.800 0.030 0.000 1.119 39 F CA -0.794 57.224 58.000 0.030 0.000 1.069 39 F CB 1.174 40.192 39.000 0.029 0.000 1.124 39 F HN 0.238 nan 8.300 nan 0.000 0.472 40 D N 4.875 125.385 120.400 0.183 0.000 2.479 40 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 40 D C 1.187 177.574 176.300 0.145 0.000 1.119 40 D CA -0.037 54.038 54.000 0.126 0.000 0.922 40 D CB 0.454 41.296 40.800 0.070 0.000 1.014 40 D HN 0.517 nan 8.370 nan 0.000 0.510 41 I N 1.605 122.273 120.570 0.163 0.000 2.264 41 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 41 I C 2.310 178.561 176.117 0.223 0.000 1.111 41 I CA 0.876 62.285 61.300 0.181 0.000 1.382 41 I CB -0.049 38.038 38.000 0.144 0.000 1.060 41 I HN 0.476 nan 8.210 nan 0.000 0.418 42 E N 1.319 121.620 120.200 0.168 0.000 2.023 42 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 42 E C 2.087 178.788 176.600 0.168 0.000 1.003 42 E CA 1.603 58.112 56.400 0.182 0.000 0.809 42 E CB -0.077 29.681 29.700 0.096 0.000 0.755 42 E HN 0.561 nan 8.360 nan 0.000 0.449 43 Q N -0.338 119.516 119.800 0.090 0.000 2.472 43 Q HA -0.047 4.293 4.340 -0.000 0.000 0.208 43 Q C -0.091 175.912 176.000 0.006 0.000 0.958 43 Q CA 0.325 56.154 55.803 0.042 0.000 0.932 43 Q CB 0.231 28.984 28.738 0.026 0.000 1.007 43 Q HN 0.324 nan 8.270 nan 0.000 0.508 44 Q N 0.218 120.025 119.800 0.012 0.000 2.460 44 Q HA -0.191 4.149 4.340 -0.000 0.000 0.311 44 Q C -0.450 175.560 176.000 0.016 0.000 1.396 44 Q CA 0.652 56.437 55.803 -0.031 0.000 0.838 44 Q CB -2.076 26.551 28.738 -0.185 0.000 1.140 44 Q HN 0.538 nan 8.270 nan 0.000 0.415 48 V N 4.665 124.560 119.914 -0.032 0.000 2.409 48 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 48 V C 0.075 176.108 176.094 -0.102 0.000 1.020 48 V CA -0.604 61.670 62.300 -0.043 0.000 0.848 48 V CB 1.545 33.397 31.823 0.049 0.000 0.990 48 V HN 0.855 nan 8.190 nan 0.000 0.430 49 E N 4.076 124.203 120.200 -0.122 0.000 2.133 49 E HA 0.683 5.033 4.350 -0.000 0.000 0.274 49 E C -0.439 176.044 176.600 -0.196 0.000 0.930 49 E CA -0.130 56.168 56.400 -0.169 0.000 0.770 49 E CB 1.409 31.052 29.700 -0.095 0.000 1.104 49 E HN 0.888 nan 8.360 nan 0.000 0.403 50 S N 1.933 117.428 115.700 -0.342 0.000 2.661 50 S HA 0.299 4.769 4.470 -0.000 0.000 0.268 50 S C -0.320 174.133 174.600 -0.245 0.000 1.162 50 S CA -0.315 57.737 58.200 -0.246 0.000 0.817 50 S CB 1.092 64.181 63.200 -0.186 0.000 1.141 50 S HN 0.440 nan 8.310 nan 0.000 0.477 51 S N -0.419 115.250 115.700 -0.053 0.000 2.664 51 S HA 0.477 4.947 4.470 -0.000 0.000 0.245 51 S C -0.141 174.544 174.600 0.142 0.000 1.019 51 S CA -0.357 57.890 58.200 0.078 0.000 0.996 51 S CB -0.144 63.093 63.200 0.063 0.000 0.878 51 S HN 0.746 nan 8.310 nan 0.000 0.493 52 V N 2.061 122.057 119.914 0.135 0.000 2.617 52 V HA 0.738 4.858 4.120 -0.000 0.000 0.298 52 V C 0.812 177.086 176.094 0.299 0.000 1.048 52 V CA -0.884 61.516 62.300 0.166 0.000 0.964 52 V CB 1.235 33.116 31.823 0.095 0.000 1.004 52 V HN 0.595 nan 8.190 nan 0.000 0.466 53 A N 6.469 129.421 122.820 0.219 0.000 2.546 53 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 53 A C -0.704 177.052 177.584 0.286 0.000 1.063 53 A CA -0.589 51.581 52.037 0.222 0.000 0.757 53 A CB -0.198 18.895 19.000 0.154 0.000 0.991 53 A HN 0.759 nan 8.150 nan 0.000 0.503 54 P HA -0.238 nan 4.420 nan 0.000 0.216 54 P C 1.520 179.052 177.300 0.386 0.000 1.150 54 P CA 2.060 65.448 63.100 0.479 0.000 0.843 54 P CB -0.109 31.912 31.700 0.534 0.000 0.787 55 S N -1.196 114.732 115.700 0.381 0.000 2.399 55 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 55 S C 1.985 176.642 174.600 0.095 0.000 1.022 55 S CA 1.780 60.146 58.200 0.276 0.000 0.983 55 S CB -1.923 61.448 63.200 0.285 0.000 0.803 55 S HN 0.120 nan 8.310 nan 0.000 0.480 56 T N 2.587 117.203 114.554 0.103 0.000 2.788 56 T HA 0.138 4.488 4.350 -0.000 0.000 0.268 56 T C 1.672 176.367 174.700 -0.008 0.000 1.044 56 T CA 1.414 63.544 62.100 0.050 0.000 1.139 56 T CB -0.398 68.511 68.868 0.069 0.000 0.867 56 T HN 0.417 nan 8.240 nan 0.000 0.454 57 I N 0.572 121.129 120.570 -0.022 0.000 2.286 57 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 57 I C 2.155 178.119 176.117 -0.255 0.000 1.104 57 I CA 0.829 62.052 61.300 -0.128 0.000 1.397 57 I CB -0.262 37.656 38.000 -0.138 0.000 1.072 57 I HN 0.187 nan 8.210 nan 0.000 0.417 58 I N 1.019 121.399 120.570 -0.316 0.000 2.202 58 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 58 I C 2.219 178.199 176.117 -0.229 0.000 1.091 58 I CA 1.564 62.617 61.300 -0.411 0.000 1.368 58 I CB -1.452 36.149 38.000 -0.665 0.000 1.058 58 I HN 0.327 nan 8.210 nan 0.000 0.410 59 N N 0.504 119.123 118.700 -0.134 0.000 2.166 59 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 59 N C 1.814 177.286 175.510 -0.064 0.000 1.019 59 N CA 1.637 54.645 53.050 -0.069 0.000 0.856 59 N CB -0.436 38.040 38.487 -0.019 0.000 0.993 59 N HN 0.344 nan 8.380 nan 0.000 0.426 60 T N 2.068 116.581 114.554 -0.069 0.000 2.708 60 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 60 T C 2.174 176.835 174.700 -0.066 0.000 1.037 60 T CA 0.616 62.684 62.100 -0.054 0.000 1.146 60 T CB -0.229 68.610 68.868 -0.048 0.000 0.865 60 T HN 0.134 nan 8.240 nan 0.000 0.435 61 L N 0.514 121.674 121.223 -0.105 0.000 2.083 61 L HA -0.072 4.267 4.340 -0.000 0.000 0.209 61 L C 2.845 179.669 176.870 -0.076 0.000 1.083 61 L CA 1.231 56.011 54.840 -0.100 0.000 0.752 61 L CB -0.463 41.499 42.059 -0.163 0.000 0.899 61 L HN 0.170 nan 8.230 nan 0.000 0.433 62 R N 0.362 120.813 120.500 -0.082 0.000 2.081 62 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 62 R C 1.994 178.273 176.300 -0.034 0.000 1.131 62 R CA 1.574 57.641 56.100 -0.056 0.000 0.960 62 R CB -0.090 30.177 30.300 -0.054 0.000 0.856 62 R HN 0.377 nan 8.270 nan 0.000 0.436 63 N N 0.056 118.737 118.700 -0.031 0.000 2.364 63 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 63 N C 1.053 176.553 175.510 -0.017 0.000 1.022 63 N CA 1.027 54.066 53.050 -0.019 0.000 0.883 63 N CB -0.247 38.230 38.487 -0.016 0.000 0.965 63 N HN 0.312 nan 8.380 nan 0.000 0.438 64 c N -0.305 118.282 118.600 -0.021 0.000 2.693 64 c HA 0.384 4.954 4.570 -0.000 0.000 0.286 64 c C 1.555 175.637 174.090 -0.013 0.000 1.277 64 c CA -0.206 56.114 56.329 -0.015 0.000 1.705 64 c CB -1.008 41.493 42.510 -0.014 0.000 1.879 64 c HN 0.562 nan 8.230 nan 0.000 0.607 65 G N 1.555 110.346 108.800 -0.016 0.000 2.160 65 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 65 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 65 G C -0.235 174.658 174.900 -0.013 0.000 1.008 65 G CA 0.089 45.182 45.100 -0.012 0.000 0.724 65 G HN 0.468 nan 8.290 nan 0.000 0.514 66 K N 1.003 121.390 120.400 -0.022 0.000 2.244 66 K HA 0.382 4.702 4.320 -0.000 0.000 0.260 66 K C -0.732 175.845 176.600 -0.037 0.000 0.951 66 K CA -0.671 55.602 56.287 -0.023 0.000 0.826 66 K CB 1.510 33.997 32.500 -0.022 0.000 1.108 66 K HN 0.180 nan 8.250 nan 0.000 0.433 67 D N 2.111 122.497 120.400 -0.024 0.000 2.380 67 D HA 0.226 4.865 4.640 -0.000 0.000 0.230 67 D C -0.387 175.899 176.300 -0.023 0.000 1.154 67 D CA -0.132 53.853 54.000 -0.025 0.000 0.859 67 D CB 1.268 42.065 40.800 -0.006 0.000 1.045 67 D HN 0.422 nan 8.370 nan 0.000 0.495 68 A N 3.730 126.513 122.820 -0.061 0.000 2.276 68 A HA 0.571 4.891 4.320 -0.000 0.000 0.316 68 A C 0.012 177.621 177.584 0.043 0.000 1.229 68 A CA -0.575 51.438 52.037 -0.042 0.000 0.851 68 A CB 0.555 19.418 19.000 -0.228 0.000 1.165 68 A HN 0.566 nan 8.150 nan 0.000 0.513 69 I N 4.025 124.683 120.570 0.147 0.000 2.406 69 I HA 0.294 4.463 4.170 -0.000 0.000 0.290 69 I C 0.233 176.519 176.117 0.283 0.000 0.999 69 I CA -0.746 60.667 61.300 0.188 0.000 1.124 69 I CB 1.719 39.816 38.000 0.163 0.000 1.289 69 I HN 0.695 nan 8.210 nan 0.000 0.441 70 I N 2.913 123.664 120.570 0.303 0.000 2.752 70 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 70 I C -0.041 176.242 176.117 0.277 0.000 1.188 70 I CA -0.024 61.413 61.300 0.228 0.000 1.427 70 I CB 0.306 38.457 38.000 0.252 0.000 1.365 70 I HN 0.634 nan 8.210 nan 0.000 0.585 71 R N 3.929 124.495 120.500 0.110 0.000 2.686 71 R HA 0.605 4.945 4.340 -0.000 0.000 0.283 71 R C -0.384 175.911 176.300 -0.008 0.000 0.978 71 R CA -0.306 55.837 56.100 0.073 0.000 0.897 71 R CB 1.892 32.197 30.300 0.009 0.000 1.192 71 R HN 0.951 nan 8.270 nan 0.000 0.457 72 G N 1.279 110.031 108.800 -0.079 0.000 2.491 72 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 72 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 72 G C 0.156 175.009 174.900 -0.078 0.000 1.266 72 G CA 0.029 45.079 45.100 -0.083 0.000 0.844 72 G HN 0.734 nan 8.290 nan 0.000 0.571 73 A N 0.789 123.576 122.820 -0.054 0.000 2.379 73 A HA 0.517 4.837 4.320 -0.000 0.000 0.236 73 A C 1.887 179.448 177.584 -0.039 0.000 1.272 73 A CA 0.988 52.998 52.037 -0.045 0.000 0.886 73 A CB -0.427 18.553 19.000 -0.033 0.000 0.962 73 A HN 2.298 nan 8.150 nan 0.000 0.504 74 G N 0.491 109.263 108.800 -0.047 0.000 2.176 74 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 74 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 74 G C 0.299 175.185 174.900 -0.023 0.000 0.979 74 G CA 0.430 45.506 45.100 -0.040 0.000 0.641 74 G HN 0.987 nan 8.290 nan 0.000 0.530 75 K N 0.766 121.159 120.400 -0.013 0.000 2.295 75 K HA 0.503 4.823 4.320 -0.000 0.000 0.270 75 K C -2.577 174.026 176.600 0.006 0.000 1.011 75 K CA -1.539 54.749 56.287 0.001 0.000 0.953 75 K CB 0.648 33.156 32.500 0.013 0.000 0.956 75 K HN 0.035 nan 8.250 nan 0.000 0.477 76 P HA -0.103 nan 4.420 nan 0.000 0.263 76 P C -0.517 176.804 177.300 0.035 0.000 1.175 76 P CA 0.376 63.484 63.100 0.013 0.000 0.761 76 P CB 0.160 31.865 31.700 0.008 0.000 0.794 77 N N 1.453 120.174 118.700 0.035 0.000 2.707 77 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 77 N C 0.443 176.001 175.510 0.079 0.000 0.998 77 N CA 1.154 54.241 53.050 0.062 0.000 0.751 77 N CB -1.069 37.472 38.487 0.090 0.000 0.920 77 N HN 0.392 nan 8.380 nan 0.000 0.539 78 S N -3.617 112.110 115.700 0.046 0.000 2.514 78 S HA 0.299 4.769 4.470 -0.000 0.000 0.223 78 S C 0.581 175.193 174.600 0.021 0.000 1.046 78 S CA 0.014 58.238 58.200 0.038 0.000 0.914 78 S CB 0.551 63.766 63.200 0.026 0.000 0.807 78 S HN 0.184 nan 8.310 nan 0.000 0.497 79 S N 1.096 116.809 115.700 0.021 0.000 2.537 79 S HA 0.906 5.376 4.470 -0.000 0.000 0.301 79 S C -0.358 174.293 174.600 0.085 0.000 1.092 79 S CA -0.303 57.931 58.200 0.055 0.000 1.048 79 S CB 1.667 64.863 63.200 -0.006 0.000 1.053 79 S HN 0.817 nan 8.310 nan 0.000 0.501 80 A N 1.270 124.187 122.820 0.162 0.000 2.609 80 A HA 0.888 5.208 4.320 -0.000 0.000 0.291 80 A C -1.483 176.232 177.584 0.219 0.000 1.096 80 A CA -0.722 51.402 52.037 0.144 0.000 0.684 80 A CB 1.412 20.451 19.000 0.064 0.000 1.282 80 A HN 0.815 nan 8.150 nan 0.000 0.412 81 V N -0.593 119.420 119.914 0.164 0.000 3.049 81 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 81 V C -0.980 175.139 176.094 0.043 0.000 1.148 81 V CA 0.212 62.581 62.300 0.114 0.000 0.990 81 V CB 2.027 34.017 31.823 0.278 0.000 1.039 81 V HN 2.251 nan 8.190 nan 0.000 0.430 82 A N 6.441 129.239 122.820 -0.037 0.000 2.385 82 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 82 A C -0.952 176.633 177.584 0.002 0.000 1.094 82 A CA -0.445 51.596 52.037 0.006 0.000 0.729 82 A CB 0.901 19.912 19.000 0.017 0.000 1.194 82 A HN 0.790 nan 8.150 nan 0.000 0.442 83 I N 3.524 124.129 120.570 0.058 0.000 2.337 83 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 83 I C -0.479 175.712 176.117 0.123 0.000 1.046 83 I CA -0.069 61.269 61.300 0.064 0.000 1.324 83 I CB 0.901 38.939 38.000 0.063 0.000 1.409 83 I HN 0.493 nan 8.210 nan 0.000 0.494 84 L N 7.559 128.871 121.223 0.149 0.000 2.264 84 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 84 L C -0.096 176.921 176.870 0.245 0.000 1.044 84 L CA -0.338 54.666 54.840 0.272 0.000 0.807 84 L CB 0.447 42.756 42.059 0.417 0.000 1.192 84 L HN 0.607 nan 8.230 nan 0.000 0.425 85 E N 1.146 121.504 120.200 0.263 0.000 2.336 85 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 85 E C -0.599 176.101 176.600 0.167 0.000 0.906 85 E CA -0.863 55.591 56.400 0.090 0.000 0.781 85 E CB 2.292 31.903 29.700 -0.149 0.000 1.261 85 E HN 0.614 nan 8.360 nan 0.000 0.436 86 T N -1.633 112.947 114.554 0.043 0.000 2.868 86 T HA 0.295 4.645 4.350 -0.000 0.000 0.292 86 T C 0.068 174.744 174.700 -0.041 0.000 1.028 86 T CA -0.294 61.891 62.100 0.142 0.000 1.059 86 T CB 0.347 69.294 68.868 0.132 0.000 0.991 86 T HN 0.363 nan 8.240 nan 0.000 0.531 87 F N 0.679 120.668 119.950 0.066 0.000 2.735 87 F HA 0.319 4.846 4.527 -0.000 0.000 0.308 87 F C 0.707 176.494 175.800 -0.021 0.000 1.112 87 F CA -0.707 57.307 58.000 0.022 0.000 1.235 87 F CB 0.432 39.441 39.000 0.014 0.000 1.027 87 F HN 0.804 nan 8.300 nan 0.000 0.528 88 Q N -1.131 118.696 119.800 0.044 0.000 2.575 88 Q HA 0.413 4.753 4.340 -0.000 0.000 0.290 88 Q C -1.470 174.420 176.000 -0.184 0.000 0.963 88 Q CA -1.192 54.551 55.803 -0.101 0.000 0.783 88 Q CB 1.667 30.282 28.738 -0.204 0.000 1.467 88 Q HN -0.037 nan 8.270 nan 0.000 0.402 89 K N 1.182 121.479 120.400 -0.170 0.000 2.249 89 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 89 K C -1.313 175.165 176.600 -0.204 0.000 1.033 89 K CA -0.117 56.116 56.287 -0.089 0.000 0.946 89 K CB 0.534 33.016 32.500 -0.030 0.000 1.005 89 K HN 0.437 nan 8.250 nan 0.000 0.469 90 Y N 0.178 120.546 120.300 0.114 0.000 2.409 90 Y HA 0.091 4.641 4.550 -0.000 0.000 0.343 90 Y C 1.509 177.482 175.900 0.121 0.000 0.973 90 Y CA -0.571 57.622 58.100 0.154 0.000 1.064 90 Y CB 2.156 40.787 38.460 0.285 0.000 1.207 90 Y HN 0.636 nan 8.280 nan 0.000 0.452 91 T N 2.801 117.507 114.554 0.253 0.000 2.720 91 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 91 T C 1.816 176.611 174.700 0.159 0.000 1.037 91 T CA 2.241 64.440 62.100 0.164 0.000 1.144 91 T CB -0.269 68.680 68.868 0.135 0.000 0.864 91 T HN 0.734 nan 8.240 nan 0.000 0.444 92 I N -0.834 119.848 120.570 0.188 0.000 2.928 92 I HA 0.126 4.296 4.170 -0.000 0.000 0.266 92 I C 0.581 176.754 176.117 0.093 0.000 1.234 92 I CA 0.716 62.085 61.300 0.115 0.000 1.483 92 I CB -0.101 37.940 38.000 0.068 0.000 1.097 92 I HN -0.053 nan 8.210 nan 0.000 0.455 93 D N 2.334 122.841 120.400 0.178 0.000 2.443 93 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 93 D C 0.342 176.719 176.300 0.127 0.000 1.097 93 D CA -0.084 54.014 54.000 0.163 0.000 0.865 93 D CB 1.182 42.179 40.800 0.327 0.000 1.034 93 D HN 0.358 nan 8.370 nan 0.000 0.511 94 Q N 2.037 121.877 119.800 0.067 0.000 2.319 94 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 94 Q C 0.316 176.332 176.000 0.027 0.000 0.896 94 Q CA -0.002 55.829 55.803 0.046 0.000 0.942 94 Q CB 0.673 29.428 28.738 0.028 0.000 1.083 94 Q HN 0.231 nan 8.270 nan 0.000 0.510 95 K N 1.744 122.159 120.400 0.025 0.000 2.315 95 K HA 0.047 4.367 4.320 -0.000 0.000 0.291 95 K C 0.311 176.916 176.600 0.009 0.000 1.074 95 K CA 0.172 56.461 56.287 0.003 0.000 0.936 95 K CB 0.380 32.871 32.500 -0.013 0.000 1.049 95 K HN -0.063 nan 8.250 nan 0.000 0.471 96 K N 2.219 122.620 120.400 0.001 0.000 2.360 96 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 96 K C 0.843 177.435 176.600 -0.013 0.000 1.049 96 K CA 0.292 56.578 56.287 -0.002 0.000 1.049 96 K CB 0.438 32.939 32.500 0.002 0.000 0.881 96 K HN 0.677 nan 8.250 nan 0.000 0.542 97 D N 0.725 121.115 120.400 -0.017 0.000 2.263 97 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 97 D C 0.617 176.901 176.300 -0.027 0.000 0.971 97 D CA 1.079 55.067 54.000 -0.021 0.000 0.867 97 D CB 0.187 40.973 40.800 -0.022 0.000 0.929 97 D HN -0.029 nan 8.370 nan 0.000 0.492 98 T N -2.426 112.109 114.554 -0.032 0.000 2.827 98 T HA 0.518 4.868 4.350 -0.000 0.000 0.328 98 T C -0.815 173.854 174.700 -0.052 0.000 1.598 98 T CA -0.069 62.005 62.100 -0.043 0.000 1.043 98 T CB 1.335 70.177 68.868 -0.044 0.000 1.447 98 T HN -0.068 nan 8.240 nan 0.000 0.491 99 A N 2.156 124.932 122.820 -0.073 0.000 2.267 99 A HA 0.526 4.846 4.320 -0.000 0.000 0.213 99 A C 0.652 178.183 177.584 -0.088 0.000 1.192 99 A CA 0.167 52.151 52.037 -0.089 0.000 0.851 99 A CB -0.018 18.886 19.000 -0.160 0.000 0.881 99 A HN 0.719 nan 8.150 nan 0.000 0.494 100 V N 1.529 121.396 119.914 -0.078 0.000 2.529 100 V HA 0.106 4.226 4.120 -0.000 0.000 0.292 100 V C 1.053 177.070 176.094 -0.128 0.000 1.028 100 V CA 0.280 62.538 62.300 -0.071 0.000 1.074 100 V CB 0.446 32.239 31.823 -0.050 0.000 0.958 100 V HN 0.467 nan 8.190 nan 0.000 0.481 101 R N 2.909 123.292 120.500 -0.194 0.000 2.531 101 R HA 0.383 4.723 4.340 -0.000 0.000 0.316 101 R C 0.436 176.498 176.300 -0.398 0.000 0.955 101 R CA 0.533 56.369 56.100 -0.439 0.000 1.120 101 R CB 1.545 31.284 30.300 -0.934 0.000 1.361 101 R HN 0.829 nan 8.270 nan 0.000 0.534 102 G N 0.623 109.365 108.800 -0.096 0.000 2.495 102 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 102 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 102 G C -2.319 172.606 174.900 0.041 0.000 1.397 102 G CA -0.488 44.636 45.100 0.040 0.000 0.790 102 G HN -0.021 nan 8.290 nan 0.000 0.486 103 L N -0.368 120.847 121.223 -0.013 0.000 2.549 103 L HA 0.869 5.209 4.340 -0.000 0.000 0.259 103 L C -0.716 176.016 176.870 -0.231 0.000 0.934 103 L CA -0.439 54.339 54.840 -0.103 0.000 0.865 103 L CB 1.901 43.891 42.059 -0.116 0.000 1.352 103 L HN 1.520 nan 8.230 nan 0.000 0.410 104 A N 4.667 127.271 122.820 -0.360 0.000 2.304 104 A HA 0.861 5.181 4.320 -0.000 0.000 0.314 104 A C -0.737 176.540 177.584 -0.511 0.000 1.187 104 A CA -0.615 51.087 52.037 -0.557 0.000 0.810 104 A CB 0.815 19.131 19.000 -1.140 0.000 1.183 104 A HN 0.699 nan 8.150 nan 0.000 0.487 105 R N 1.976 122.111 120.500 -0.607 0.000 2.338 105 R HA 0.630 4.970 4.340 -0.000 0.000 0.317 105 R C -1.197 174.736 176.300 -0.611 0.000 0.968 105 R CA -0.237 55.290 56.100 -0.956 0.000 0.849 105 R CB 1.507 30.823 30.300 -1.641 0.000 1.128 105 R HN 0.688 nan 8.270 nan 0.000 0.448 106 I N 2.880 123.221 120.570 -0.382 0.000 2.465 106 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 106 I C -0.693 175.354 176.117 -0.116 0.000 1.014 106 I CA -1.106 59.967 61.300 -0.378 0.000 1.093 106 I CB 2.237 39.984 38.000 -0.422 0.000 1.267 106 I HN 0.197 nan 8.210 nan 0.000 0.431 107 V N 5.484 125.282 119.914 -0.193 0.000 2.569 107 V HA 0.276 4.395 4.120 -0.000 0.000 0.301 107 V C -0.359 175.664 176.094 -0.118 0.000 1.044 107 V CA -0.612 61.656 62.300 -0.053 0.000 0.874 107 V CB 1.877 33.729 31.823 0.048 0.000 1.002 107 V HN 0.746 nan 8.190 nan 0.000 0.424 108 Q N 2.493 122.250 119.800 -0.072 0.000 2.288 108 Q HA 0.420 4.760 4.340 -0.000 0.000 0.258 108 Q C 0.417 176.411 176.000 -0.011 0.000 0.957 108 Q CA -0.191 55.580 55.803 -0.053 0.000 0.919 108 Q CB 1.693 30.424 28.738 -0.012 0.000 1.185 108 Q HN 0.836 nan 8.270 nan 0.000 0.408 109 V N 0.425 120.338 119.914 -0.001 0.000 3.604 109 V HA 0.566 4.686 4.120 -0.000 0.000 0.277 109 V C 0.378 176.538 176.094 0.109 0.000 1.399 109 V CA 0.467 62.806 62.300 0.066 0.000 1.034 109 V CB 0.595 32.494 31.823 0.126 0.000 0.824 109 V HN 0.608 nan 8.190 nan 0.000 0.439 110 G N -0.328 108.505 108.800 0.055 0.000 2.694 110 G HA2 0.441 4.401 3.960 -0.000 0.000 0.290 110 G HA3 0.441 4.401 3.960 -0.000 0.000 0.290 110 G C 0.127 175.067 174.900 0.066 0.000 1.386 110 G CA 0.358 45.506 45.100 0.080 0.000 0.872 110 G HN 0.064 nan 8.290 nan 0.000 0.475 111 E N -0.535 119.713 120.200 0.080 0.000 2.097 111 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 111 E C 0.837 177.489 176.600 0.086 0.000 1.000 111 E CA 1.797 58.252 56.400 0.091 0.000 0.804 111 E CB 0.088 29.838 29.700 0.085 0.000 0.740 111 E HN 0.337 nan 8.360 nan 0.000 0.454 112 N N -0.200 118.531 118.700 0.050 0.000 2.571 112 N HA 0.147 4.887 4.740 -0.000 0.000 0.298 112 N C -1.753 173.750 175.510 -0.011 0.000 1.671 112 N CA -0.275 52.789 53.050 0.024 0.000 0.900 112 N CB 0.625 39.128 38.487 0.027 0.000 1.365 112 N HN -0.040 nan 8.380 nan 0.000 0.493 113 K N 0.076 120.462 120.400 -0.024 0.000 2.513 113 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 113 K C -1.557 175.005 176.600 -0.064 0.000 0.939 113 K CA -0.401 55.846 56.287 -0.066 0.000 0.793 113 K CB 1.327 33.727 32.500 -0.167 0.000 1.241 113 K HN 0.030 nan 8.250 nan 0.000 0.431 114 T N 3.995 118.530 114.554 -0.032 0.000 2.886 114 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 114 T C -0.724 173.916 174.700 -0.099 0.000 1.012 114 T CA -0.703 61.338 62.100 -0.098 0.000 0.982 114 T CB 0.926 69.716 68.868 -0.130 0.000 1.018 114 T HN 0.359 nan 8.240 nan 0.000 0.451 115 L N 2.802 123.873 121.223 -0.253 0.000 2.322 115 L HA 0.672 5.012 4.340 -0.000 0.000 0.279 115 L C -1.126 175.444 176.870 -0.500 0.000 1.036 115 L CA -0.876 53.799 54.840 -0.275 0.000 0.807 115 L CB 0.895 42.890 42.059 -0.107 0.000 1.226 115 L HN 0.552 nan 8.230 nan 0.000 0.433 116 F N 0.676 120.336 119.950 -0.483 0.000 2.477 116 F HA 0.272 4.799 4.527 -0.000 0.000 0.335 116 F C 0.076 175.633 175.800 -0.405 0.000 1.130 116 F CA -0.971 56.795 58.000 -0.390 0.000 0.948 116 F CB 1.478 40.265 39.000 -0.355 0.000 1.154 116 F HN 0.347 nan 8.300 nan 0.000 0.439 117 D N 5.126 125.447 120.400 -0.132 0.000 2.443 117 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 117 D C -0.628 175.589 176.300 -0.138 0.000 1.097 117 D CA -0.026 53.962 54.000 -0.019 0.000 0.865 117 D CB 0.571 41.335 40.800 -0.060 0.000 1.034 117 D HN 0.447 nan 8.370 nan 0.000 0.511 118 I N 2.924 123.451 120.570 -0.071 0.000 2.339 118 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 118 I C 0.183 176.275 176.117 -0.041 0.000 0.994 118 I CA -0.431 60.809 61.300 -0.099 0.000 1.191 118 I CB 1.940 39.901 38.000 -0.064 0.000 1.343 118 I HN 0.107 nan 8.210 nan 0.000 0.458 119 T N 5.559 120.078 114.554 -0.058 0.000 2.841 119 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 119 T C -0.421 174.275 174.700 -0.007 0.000 1.000 119 T CA -0.508 61.573 62.100 -0.032 0.000 0.977 119 T CB 2.248 71.082 68.868 -0.056 0.000 0.979 119 T HN 0.167 nan 8.240 nan 0.000 0.446 120 V N 3.590 123.493 119.914 -0.018 0.000 2.656 120 V HA 0.622 4.742 4.120 -0.000 0.000 0.307 120 V C -0.305 175.716 176.094 -0.121 0.000 1.051 120 V CA -0.854 61.411 62.300 -0.058 0.000 0.893 120 V CB 1.882 33.666 31.823 -0.067 0.000 0.999 120 V HN 0.943 nan 8.190 nan 0.000 0.426 121 N N 2.385 120.976 118.700 -0.182 0.000 2.493 121 N HA 0.495 5.235 4.740 -0.000 0.000 0.279 121 N C 0.192 175.587 175.510 -0.191 0.000 1.082 121 N CA 0.356 53.315 53.050 -0.152 0.000 0.963 121 N CB 1.910 40.336 38.487 -0.102 0.000 1.627 121 N HN 1.053 nan 8.380 nan 0.000 0.499 122 G N 1.325 110.022 108.800 -0.172 0.000 2.134 122 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 122 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 122 G C -0.071 174.721 174.900 -0.181 0.000 0.993 122 G CA 0.075 45.076 45.100 -0.166 0.000 0.669 122 G HN 0.853 nan 8.290 nan 0.000 0.519 123 V N -1.658 118.131 119.914 -0.208 0.000 2.546 123 V HA 0.721 4.841 4.120 -0.000 0.000 0.284 123 V C -0.213 175.817 176.094 -0.106 0.000 1.050 123 V CA -1.101 61.066 62.300 -0.222 0.000 0.981 123 V CB 1.465 33.089 31.823 -0.331 0.000 0.990 123 V HN 0.053 nan 8.190 nan 0.000 0.474 124 P HA 0.027 nan 4.420 nan 0.000 0.225 124 P C 0.351 177.691 177.300 0.068 0.000 1.156 124 P CA 0.819 63.884 63.100 -0.057 0.000 0.787 124 P CB 0.549 32.186 31.700 -0.105 0.000 0.802 125 E N -0.036 120.142 120.200 -0.036 0.000 2.129 125 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 125 E C -0.478 176.051 176.600 -0.118 0.000 0.900 125 E CA -0.845 55.527 56.400 -0.047 0.000 0.755 125 E CB 1.522 31.132 29.700 -0.149 0.000 1.117 125 E HN 0.021 nan 8.360 nan 0.000 0.410 126 A N 2.847 125.377 122.820 -0.484 0.000 2.425 126 A HA 0.715 5.035 4.320 -0.000 0.000 0.242 126 A C 0.543 177.774 177.584 -0.588 0.000 1.077 126 A CA 0.753 52.258 52.037 -0.887 0.000 0.781 126 A CB 0.550 18.726 19.000 -1.374 0.000 1.020 126 A HN 0.759 nan 8.150 nan 0.000 0.494 127 G N 0.516 108.773 108.800 -0.904 0.000 2.356 127 G HA2 0.293 4.253 3.960 -0.000 0.000 0.288 127 G HA3 0.293 4.253 3.960 -0.000 0.000 0.288 127 G C -1.570 173.059 174.900 -0.452 0.000 1.302 127 G CA -0.938 43.800 45.100 -0.603 0.000 0.887 127 G HN 0.754 nan 8.290 nan 0.000 0.521 128 N N 0.032 118.604 118.700 -0.212 0.000 2.422 128 N HA 0.628 5.368 4.740 -0.000 0.000 0.266 128 N C -1.169 174.065 175.510 -0.460 0.000 1.007 128 N CA -0.103 52.849 53.050 -0.164 0.000 0.941 128 N CB 0.765 39.209 38.487 -0.070 0.000 1.115 128 N HN 0.385 nan 8.380 nan 0.000 0.492 129 Y N 1.156 121.231 120.300 -0.376 0.000 2.419 129 Y HA 0.378 4.928 4.550 -0.000 0.000 0.328 129 Y C 0.524 176.088 175.900 -0.561 0.000 1.162 129 Y CA -0.383 57.508 58.100 -0.347 0.000 1.174 129 Y CB 1.147 39.558 38.460 -0.081 0.000 1.228 129 Y HN 0.387 nan 8.280 nan 0.000 0.473 130 H N 0.664 119.782 119.070 0.080 0.000 2.538 130 H HA 0.709 5.264 4.556 -0.000 0.000 0.353 130 H C -0.882 174.446 175.328 0.001 0.000 1.109 130 H CA -0.970 55.097 56.048 0.032 0.000 1.192 130 H CB 1.798 31.553 29.762 -0.010 0.000 1.555 130 H HN 0.756 nan 8.280 nan 0.000 0.518 131 A N 2.263 125.150 122.820 0.112 0.000 2.312 131 A HA 0.658 4.978 4.320 -0.000 0.000 0.328 131 A C -0.066 177.585 177.584 0.111 0.000 1.158 131 A CA -0.409 51.626 52.037 -0.003 0.000 0.821 131 A CB 0.793 19.731 19.000 -0.103 0.000 1.170 131 A HN 0.788 nan 8.150 nan 0.000 0.490 132 S N 0.500 116.143 115.700 -0.094 0.000 2.588 132 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 132 S C -1.112 173.426 174.600 -0.102 0.000 1.157 132 S CA -0.622 57.566 58.200 -0.020 0.000 0.824 132 S CB 0.696 63.918 63.200 0.037 0.000 1.126 132 S HN 0.627 nan 8.310 nan 0.000 0.464 133 I N 2.275 122.890 120.570 0.074 0.000 2.406 133 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 133 I C -0.750 175.563 176.117 0.327 0.000 0.999 133 I CA -0.564 60.847 61.300 0.185 0.000 1.124 133 I CB 1.479 39.685 38.000 0.344 0.000 1.289 133 I HN 0.665 nan 8.210 nan 0.000 0.441 134 H N 3.841 122.927 119.070 0.025 0.000 2.483 134 H HA 0.244 4.800 4.556 -0.000 0.000 0.338 134 H C 0.679 176.001 175.328 -0.011 0.000 1.152 134 H CA -0.536 55.528 56.048 0.027 0.000 1.264 134 H CB 1.274 31.021 29.762 -0.025 0.000 1.510 134 H HN 0.530 nan 8.280 nan 0.000 0.530 135 E N 0.755 121.006 120.200 0.086 0.000 2.070 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 135 E C -0.032 176.503 176.600 -0.108 0.000 1.004 135 E CA 1.496 57.866 56.400 -0.051 0.000 0.805 135 E CB 0.236 29.950 29.700 0.024 0.000 0.744 135 E HN 0.249 nan 8.360 nan 0.000 0.451 136 K N -1.527 118.856 120.400 -0.029 0.000 2.166 136 K HA 0.304 4.624 4.320 -0.000 0.000 0.245 136 K C 0.376 176.955 176.600 -0.034 0.000 0.967 136 K CA -0.013 56.249 56.287 -0.041 0.000 0.863 136 K CB 1.799 34.285 32.500 -0.023 0.000 1.107 136 K HN 0.044 nan 8.250 nan 0.000 0.436 137 G N 0.124 108.899 108.800 -0.042 0.000 3.126 137 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.224 137 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.224 137 G C -0.271 174.600 174.900 -0.047 0.000 1.142 137 G CA -0.102 44.977 45.100 -0.036 0.000 0.759 137 G HN 0.550 nan 8.290 nan 0.000 0.550 138 D N 1.622 121.994 120.400 -0.047 0.000 2.389 138 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 138 D C 1.276 177.516 176.300 -0.101 0.000 1.255 138 D CA 0.031 54.001 54.000 -0.050 0.000 0.914 138 D CB 1.278 42.057 40.800 -0.035 0.000 1.116 138 D HN 0.158 nan 8.370 nan 0.000 0.502 139 V N 1.692 121.533 119.914 -0.122 0.000 3.043 139 V HA 0.112 4.232 4.120 -0.000 0.000 0.357 139 V C 1.537 177.552 176.094 -0.131 0.000 1.372 139 V CA 0.304 62.446 62.300 -0.265 0.000 1.214 139 V CB -0.396 31.137 31.823 -0.484 0.000 1.224 139 V HN 0.452 nan 8.190 nan 0.000 0.507 140 S N 0.542 116.212 115.700 -0.050 0.000 2.500 140 S HA -0.002 4.468 4.470 -0.000 0.000 0.239 140 S C 1.078 175.680 174.600 0.004 0.000 0.989 140 S CA 1.016 59.218 58.200 0.003 0.000 0.951 140 S CB -0.455 62.746 63.200 0.003 0.000 0.759 140 S HN 0.786 nan 8.310 nan 0.000 0.523 141 K N 0.929 121.305 120.400 -0.041 0.000 3.054 141 K HA 0.418 4.738 4.320 -0.000 0.000 0.203 141 K C 0.730 177.286 176.600 -0.073 0.000 1.126 141 K CA -0.001 56.270 56.287 -0.026 0.000 1.023 141 K CB 0.762 33.250 32.500 -0.020 0.000 0.722 141 K HN 0.348 nan 8.250 nan 0.000 0.441 142 G N 0.862 109.556 108.800 -0.177 0.000 2.569 142 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.259 142 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.259 142 G C 0.885 175.587 174.900 -0.329 0.000 1.263 142 G CA 0.085 44.982 45.100 -0.338 0.000 0.928 142 G HN 0.255 nan 8.290 nan 0.000 0.572 143 V N -1.755 118.023 119.914 -0.227 0.000 2.568 143 V HA -0.048 4.072 4.120 -0.000 0.000 0.253 143 V C 2.362 178.414 176.094 -0.070 0.000 1.072 143 V CA 3.018 65.213 62.300 -0.174 0.000 1.084 143 V CB -0.832 30.920 31.823 -0.119 0.000 0.676 143 V HN 0.893 nan 8.190 nan 0.000 0.469 144 E N 2.178 122.348 120.200 -0.050 0.000 2.085 144 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 144 E C 2.127 178.717 176.600 -0.017 0.000 0.994 144 E CA 2.008 58.398 56.400 -0.016 0.000 0.801 144 E CB -0.243 29.448 29.700 -0.014 0.000 0.743 144 E HN 0.870 nan 8.360 nan 0.000 0.453 145 S N -0.568 115.104 115.700 -0.046 0.000 2.607 145 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 145 S C 1.757 176.338 174.600 -0.031 0.000 0.969 145 S CA 0.871 59.047 58.200 -0.038 0.000 0.927 145 S CB -0.176 62.994 63.200 -0.051 0.000 0.772 145 S HN 0.379 nan 8.310 nan 0.000 0.533 146 T N -1.723 112.819 114.554 -0.021 0.000 3.148 146 T HA 0.477 4.827 4.350 -0.000 0.000 0.253 146 T C 1.318 176.066 174.700 0.081 0.000 1.134 146 T CA 0.363 62.474 62.100 0.018 0.000 1.051 146 T CB -0.818 68.050 68.868 0.001 0.000 0.959 146 T HN 1.044 nan 8.240 nan 0.000 0.525 147 G N 1.898 110.732 108.800 0.057 0.000 2.598 147 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 147 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 147 G C -0.613 174.282 174.900 -0.009 0.000 1.302 147 G CA -0.395 44.721 45.100 0.028 0.000 0.903 147 G HN 0.693 nan 8.290 nan 0.000 0.575 148 K N -0.678 119.688 120.400 -0.056 0.000 2.219 148 K HA 0.456 4.776 4.320 -0.000 0.000 0.258 148 K C 0.526 176.958 176.600 -0.281 0.000 1.008 148 K CA -0.493 55.708 56.287 -0.143 0.000 0.928 148 K CB 0.972 33.427 32.500 -0.075 0.000 0.983 148 K HN 0.415 nan 8.250 nan 0.000 0.484 149 V N 2.136 121.816 119.914 -0.391 0.000 2.529 149 V HA -0.092 4.028 4.120 -0.000 0.000 0.292 149 V C 0.541 176.566 176.094 -0.115 0.000 1.028 149 V CA 0.371 62.420 62.300 -0.417 0.000 1.074 149 V CB 0.280 31.902 31.823 -0.335 0.000 0.958 149 V HN 0.861 nan 8.190 nan 0.000 0.481 150 W N 4.886 126.063 121.300 -0.205 0.000 2.640 150 W HA 0.208 4.868 4.660 -0.000 0.000 0.271 150 W C 0.768 177.230 176.519 -0.095 0.000 1.218 150 W CA 0.709 57.984 57.345 -0.116 0.000 1.382 150 W CB 0.313 29.737 29.460 -0.061 0.000 1.067 150 W HN 0.687 nan 8.180 nan 0.000 0.590 151 H N -0.262 118.723 119.070 -0.142 0.000 2.954 151 H HA 0.344 4.900 4.556 -0.000 0.000 0.361 151 H C -1.427 173.646 175.328 -0.425 0.000 1.122 151 H CA -0.928 54.861 56.048 -0.432 0.000 1.217 151 H CB 1.463 30.905 29.762 -0.533 0.000 1.776 151 H HN -0.214 nan 8.280 nan 0.000 0.533 152 K N 5.088 124.884 120.400 -1.007 0.000 2.323 152 K HA 0.325 4.645 4.320 -0.000 0.000 0.259 152 K C -1.266 174.856 176.600 -0.798 0.000 0.947 152 K CA -0.722 55.169 56.287 -0.660 0.000 0.819 152 K CB 0.784 33.042 32.500 -0.403 0.000 1.109 152 K HN 0.371 nan 8.250 nan 0.000 0.429 153 F N 3.049 122.832 119.950 -0.278 0.000 2.420 153 F HA 0.116 4.643 4.527 -0.000 0.000 0.352 153 F C 1.314 177.048 175.800 -0.109 0.000 1.108 153 F CA -0.330 57.569 58.000 -0.168 0.000 1.162 153 F CB 1.136 40.063 39.000 -0.122 0.000 1.118 153 F HN 0.626 nan 8.300 nan 0.000 0.510 154 D N 1.671 122.110 120.400 0.066 0.000 2.183 154 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 154 D C 0.249 176.611 176.300 0.104 0.000 0.969 154 D CA 1.051 55.078 54.000 0.046 0.000 0.842 154 D CB -0.009 40.794 40.800 0.005 0.000 0.957 154 D HN 0.557 nan 8.370 nan 0.000 0.484 155 E N 2.445 122.717 120.200 0.120 0.000 2.299 155 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 155 E C -2.016 174.646 176.600 0.104 0.000 1.043 155 E CA -1.226 55.235 56.400 0.102 0.000 0.895 155 E CB 0.657 30.407 29.700 0.084 0.000 1.011 155 E HN 0.189 nan 8.360 nan 0.000 0.432 156 P HA 0.209 nan 4.420 nan 0.000 0.276 156 P C -0.594 176.721 177.300 0.026 0.000 1.261 156 P CA -0.483 62.634 63.100 0.027 0.000 0.800 156 P CB 0.901 32.597 31.700 -0.007 0.000 1.066 157 I N 0.700 121.273 120.570 0.005 0.000 2.328 157 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 157 I C 0.678 176.846 176.117 0.084 0.000 1.012 157 I CA -0.238 61.097 61.300 0.058 0.000 1.195 157 I CB 0.639 38.682 38.000 0.071 0.000 1.350 157 I HN 0.164 nan 8.210 nan 0.000 0.464 158 E N 5.504 125.779 120.200 0.124 0.000 2.217 158 E HA 0.201 4.551 4.350 -0.000 0.000 0.279 158 E C -0.914 175.755 176.600 0.116 0.000 1.068 158 E CA -0.233 56.302 56.400 0.225 0.000 0.882 158 E CB 0.676 30.583 29.700 0.345 0.000 1.039 158 E HN 0.546 nan 8.360 nan 0.000 0.418 159 C N 4.796 123.982 119.300 -0.191 0.000 2.357 159 C HA 0.309 4.769 4.460 -0.000 0.000 0.300 159 C C 0.144 174.759 174.990 -0.626 0.000 1.074 159 C CA -0.556 58.309 59.018 -0.256 0.000 1.566 159 C CB -1.431 26.187 27.740 -0.204 0.000 1.791 159 C HN 0.797 nan 8.230 nan 0.000 0.415 160 F N -0.044 119.926 119.950 0.033 0.000 2.817 160 F HA 0.208 4.735 4.527 -0.000 0.000 0.333 160 F C 1.082 176.988 175.800 0.176 0.000 1.085 160 F CA -0.376 57.627 58.000 0.004 0.000 1.170 160 F CB -0.105 38.877 39.000 -0.029 0.000 1.066 160 F HN 0.365 nan 8.300 nan 0.000 0.564 161 N N 2.075 120.947 118.700 0.287 0.000 2.482 161 N HA -0.004 4.736 4.740 -0.000 0.000 0.260 161 N C 0.030 175.656 175.510 0.194 0.000 1.236 161 N CA -0.044 53.131 53.050 0.209 0.000 0.938 161 N CB 0.641 39.202 38.487 0.123 0.000 1.128 161 N HN 0.284 nan 8.380 nan 0.000 0.448 162 E N 0.262 120.524 120.200 0.102 0.000 2.344 162 E HA 0.005 4.355 4.350 -0.000 0.000 0.270 162 E C -0.450 176.123 176.600 -0.046 0.000 1.021 162 E CA -0.160 56.232 56.400 -0.013 0.000 0.887 162 E CB 0.616 30.305 29.700 -0.018 0.000 0.997 162 E HN 0.392 nan 8.360 nan 0.000 0.429 163 S N 3.141 118.770 115.700 -0.118 0.000 2.531 163 S HA -0.029 4.441 4.470 -0.000 0.000 0.279 163 S C 0.962 175.514 174.600 -0.080 0.000 1.305 163 S CA -0.319 57.822 58.200 -0.098 0.000 1.058 163 S CB 0.706 63.824 63.200 -0.137 0.000 0.899 163 S HN 0.675 nan 8.310 nan 0.000 0.493 164 D N 3.826 124.193 120.400 -0.055 0.000 2.348 164 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 164 D C 0.599 176.869 176.300 -0.050 0.000 0.970 164 D CA 0.250 54.223 54.000 -0.044 0.000 0.889 164 D CB -0.053 40.729 40.800 -0.030 0.000 0.912 164 D HN 0.408 nan 8.370 nan 0.000 0.524 165 L N 0.712 121.897 121.223 -0.063 0.000 2.504 165 L HA 0.576 4.916 4.340 -0.000 0.000 0.249 165 L C 0.002 176.826 176.870 -0.076 0.000 1.120 165 L CA 0.543 55.345 54.840 -0.062 0.000 0.997 165 L CB 0.667 42.690 42.059 -0.061 0.000 1.349 165 L HN 0.297 nan 8.230 nan 0.000 0.439 166 G N 2.531 111.286 108.800 -0.074 0.000 2.357 166 G HA2 0.059 4.019 3.960 -0.000 0.000 0.643 166 G HA3 0.059 4.019 3.960 -0.000 0.000 0.643 166 G C -1.571 173.270 174.900 -0.097 0.000 1.358 166 G CA -0.611 44.440 45.100 -0.082 0.000 0.986 166 G HN 0.617 nan 8.290 nan 0.000 0.620 167 K N 0.199 120.543 120.400 -0.093 0.000 2.213 167 K HA 0.641 4.961 4.320 -0.000 0.000 0.270 167 K C 0.332 176.850 176.600 -0.137 0.000 1.002 167 K CA -0.428 55.800 56.287 -0.099 0.000 0.868 167 K CB 0.994 33.455 32.500 -0.065 0.000 1.093 167 K HN 0.592 nan 8.250 nan 0.000 0.454 168 N N 1.182 119.771 118.700 -0.186 0.000 2.741 168 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 168 N C -0.927 174.313 175.510 -0.451 0.000 1.115 168 N CA 0.888 53.777 53.050 -0.268 0.000 0.724 168 N CB -1.404 37.003 38.487 -0.134 0.000 1.090 168 N HN 0.619 nan 8.380 nan 0.000 0.558 169 L N -0.542 120.397 121.223 -0.474 0.000 2.332 169 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 169 L C 0.163 176.615 176.870 -0.697 0.000 1.016 169 L CA -0.886 53.670 54.840 -0.472 0.000 0.809 169 L CB 0.864 42.782 42.059 -0.235 0.000 1.280 169 L HN -0.065 nan 8.230 nan 0.000 0.447 170 Y N -0.735 119.499 120.300 -0.110 0.000 2.598 170 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 170 Y C 0.230 176.045 175.900 -0.142 0.000 1.038 170 Y CA -0.671 57.363 58.100 -0.110 0.000 1.100 170 Y CB 2.259 40.642 38.460 -0.129 0.000 1.281 170 Y HN 0.572 nan 8.280 nan 0.000 0.488 171 S N -0.276 115.459 115.700 0.058 0.000 2.651 171 S HA 0.989 5.459 4.470 -0.000 0.000 0.279 171 S C -0.656 173.946 174.600 0.002 0.000 1.148 171 S CA -0.433 57.755 58.200 -0.020 0.000 0.837 171 S CB 2.175 65.360 63.200 -0.025 0.000 1.138 171 S HN 1.239 nan 8.310 nan 0.000 0.478 172 G N -0.030 108.761 108.800 -0.016 0.000 2.576 172 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 172 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 172 G C -2.152 172.759 174.900 0.019 0.000 1.442 172 G CA -0.934 44.177 45.100 0.018 0.000 0.792 172 G HN 1.062 nan 8.290 nan 0.000 0.491 173 K N -0.949 119.476 120.400 0.043 0.000 2.562 173 K HA 0.806 5.126 4.320 -0.000 0.000 0.267 173 K C -1.552 175.088 176.600 0.068 0.000 0.938 173 K CA -0.829 55.484 56.287 0.043 0.000 0.840 173 K CB 2.151 34.672 32.500 0.037 0.000 1.390 173 K HN 0.526 nan 8.250 nan 0.000 0.428 174 T N 1.680 116.278 114.554 0.073 0.000 2.923 174 T HA 0.469 4.819 4.350 -0.000 0.000 0.311 174 T C -1.992 172.797 174.700 0.148 0.000 1.183 174 T CA -0.649 61.511 62.100 0.099 0.000 1.020 174 T CB 0.955 69.857 68.868 0.057 0.000 1.165 174 T HN 0.505 nan 8.240 nan 0.000 0.482 175 F N 3.321 123.286 119.950 0.024 0.000 2.449 175 F HA 0.753 5.280 4.527 -0.000 0.000 0.342 175 F C -1.433 174.405 175.800 0.063 0.000 1.127 175 F CA -0.919 57.108 58.000 0.046 0.000 0.975 175 F CB 0.495 39.530 39.000 0.058 0.000 1.146 175 F HN 0.368 nan 8.300 nan 0.000 0.444 176 L N 3.918 124.903 121.223 -0.395 0.000 2.301 176 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 176 L C -0.535 176.201 176.870 -0.224 0.000 1.016 176 L CA -1.140 53.563 54.840 -0.229 0.000 0.821 176 L CB 2.104 44.016 42.059 -0.246 0.000 1.346 176 L HN 0.528 nan 8.230 nan 0.000 0.429 177 S N 0.382 116.076 115.700 -0.010 0.000 2.538 177 S HA 0.901 5.371 4.470 -0.000 0.000 0.288 177 S C -1.265 173.434 174.600 0.165 0.000 1.108 177 S CA -0.291 57.955 58.200 0.077 0.000 0.971 177 S CB 1.779 64.993 63.200 0.023 0.000 1.041 177 S HN 0.798 nan 8.310 nan 0.000 0.483 178 A N 4.411 127.376 122.820 0.242 0.000 2.549 178 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 178 A C -2.934 174.689 177.584 0.065 0.000 1.061 178 A CA -1.521 50.602 52.037 0.144 0.000 0.690 178 A CB 1.695 20.762 19.000 0.111 0.000 1.287 178 A HN 0.595 nan 8.150 nan 0.000 0.402 179 P HA 0.288 nan 4.420 nan 0.000 0.225 179 P C -1.078 176.167 177.300 -0.092 0.000 1.768 179 P CA 0.374 63.444 63.100 -0.050 0.000 0.943 179 P CB -0.596 31.073 31.700 -0.052 0.000 1.936 180 L N 2.907 124.098 121.223 -0.054 0.000 2.442 180 L HA 0.392 4.732 4.340 -0.000 0.000 0.261 180 L C -2.247 174.573 176.870 -0.084 0.000 1.000 180 L CA -2.611 52.184 54.840 -0.074 0.000 0.882 180 L CB 2.289 44.338 42.059 -0.017 0.000 1.207 180 L HN -0.077 nan 8.230 nan 0.000 0.443 181 P HA -0.000 nan 4.420 nan 0.000 0.267 181 P C 0.658 177.780 177.300 -0.297 0.000 1.201 181 P CA 0.017 62.976 63.100 -0.235 0.000 0.775 181 P CB 0.989 32.525 31.700 -0.274 0.000 0.854 182 T N 1.280 115.763 114.554 -0.118 0.000 2.737 182 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 182 T C 1.521 176.211 174.700 -0.016 0.000 1.040 182 T CA 1.584 63.653 62.100 -0.051 0.000 1.142 182 T CB -0.573 68.302 68.868 0.013 0.000 0.861 182 T HN 0.638 nan 8.240 nan 0.000 0.456 183 W N 1.498 122.815 121.300 0.029 0.000 2.421 183 W HA -0.055 4.605 4.660 0.000 0.000 0.270 183 W C 1.368 177.895 176.519 0.013 0.000 1.233 183 W CA 0.465 57.821 57.345 0.018 0.000 1.226 183 W CB -0.807 28.665 29.460 0.019 0.000 1.121 183 W HN 0.336 nan 8.180 nan 0.000 0.579 184 Q N 0.755 120.227 119.800 -0.546 0.000 2.331 184 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 184 Q C 2.411 178.206 176.000 -0.341 0.000 0.944 184 Q CA 0.963 56.482 55.803 -0.473 0.000 0.892 184 Q CB 0.070 28.481 28.738 -0.546 0.000 0.983 184 Q HN 0.431 nan 8.270 nan 0.000 0.482 185 L N 0.534 121.640 121.223 -0.195 0.000 2.253 185 L HA 0.149 4.489 4.340 -0.000 0.000 0.205 185 L C 1.270 178.097 176.870 -0.070 0.000 1.078 185 L CA -0.168 54.598 54.840 -0.123 0.000 0.805 185 L CB -0.248 41.853 42.059 0.070 0.000 0.963 185 L HN 0.180 nan 8.230 nan 0.000 0.459 186 I N -0.596 119.964 120.570 -0.017 0.000 2.775 186 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 186 I C 1.265 177.373 176.117 -0.016 0.000 1.203 186 I CA 0.610 61.918 61.300 0.014 0.000 1.433 186 I CB 0.108 38.136 38.000 0.047 0.000 1.354 186 I HN 0.328 nan 8.210 nan 0.000 0.579 187 G N 4.380 113.179 108.800 -0.002 0.000 2.253 187 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 187 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 187 G C 0.585 175.458 174.900 -0.044 0.000 0.998 187 G CA 0.120 45.211 45.100 -0.016 0.000 0.621 187 G HN 0.778 nan 8.290 nan 0.000 0.524 188 R N 0.605 121.059 120.500 -0.077 0.000 2.517 188 R HA 0.630 4.970 4.340 -0.000 0.000 0.250 188 R C 0.500 176.796 176.300 -0.007 0.000 1.213 188 R CA 0.249 56.288 56.100 -0.103 0.000 1.146 188 R CB 0.642 30.791 30.300 -0.252 0.000 1.279 188 R HN 0.489 nan 8.270 nan 0.000 0.597 189 S N -0.017 115.690 115.700 0.013 0.000 2.501 189 S HA 0.434 4.904 4.470 -0.000 0.000 0.301 189 S C -0.813 173.850 174.600 0.106 0.000 1.096 189 S CA -0.783 57.446 58.200 0.047 0.000 1.063 189 S CB 1.075 64.250 63.200 -0.042 0.000 1.042 189 S HN 0.457 nan 8.310 nan 0.000 0.494 190 F N 2.618 122.587 119.950 0.033 0.000 2.404 190 F HA 0.641 5.168 4.527 -0.000 0.000 0.354 190 F C -0.878 174.912 175.800 -0.017 0.000 1.122 190 F CA -0.539 57.503 58.000 0.070 0.000 1.080 190 F CB 1.064 40.121 39.000 0.095 0.000 1.131 190 F HN 0.480 nan 8.300 nan 0.000 0.471 191 V N 7.530 127.272 119.914 -0.286 0.000 2.540 191 V HA 0.471 4.590 4.120 -0.000 0.000 0.302 191 V C -0.229 175.698 176.094 -0.277 0.000 1.035 191 V CA -0.824 61.319 62.300 -0.261 0.000 0.873 191 V CB 1.859 33.405 31.823 -0.461 0.000 0.992 191 V HN 0.577 nan 8.190 nan 0.000 0.428 192 I N 4.136 124.489 120.570 -0.361 0.000 2.465 192 I HA 0.736 4.906 4.170 -0.000 0.000 0.291 192 I C -0.097 175.721 176.117 -0.498 0.000 1.014 192 I CA -0.093 60.945 61.300 -0.436 0.000 1.093 192 I CB 2.236 39.852 38.000 -0.640 0.000 1.267 192 I HN 0.820 nan 8.210 nan 0.000 0.431 193 S N 5.447 121.071 115.700 -0.126 0.000 2.625 193 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 193 S C -1.137 173.502 174.600 0.065 0.000 1.161 193 S CA -0.899 57.309 58.200 0.014 0.000 0.820 193 S CB 2.838 66.035 63.200 -0.005 0.000 1.137 193 S HN 0.663 nan 8.310 nan 0.000 0.470 194 K N 0.328 120.730 120.400 0.005 0.000 2.546 194 K HA 0.523 4.843 4.320 -0.000 0.000 0.264 194 K C -1.169 175.393 176.600 -0.064 0.000 0.937 194 K CA -0.489 55.689 56.287 -0.182 0.000 0.833 194 K CB 2.213 34.223 32.500 -0.817 0.000 1.378 194 K HN 0.752 nan 8.250 nan 0.000 0.432 195 S N 2.900 118.563 115.700 -0.062 0.000 2.549 195 S HA 0.157 4.626 4.470 -0.000 0.000 0.283 195 S C 0.280 174.845 174.600 -0.058 0.000 1.320 195 S CA -0.482 57.698 58.200 -0.032 0.000 1.058 195 S CB 0.127 63.302 63.200 -0.041 0.000 0.882 195 S HN 0.382 nan 8.310 nan 0.000 0.498 196 L N 3.479 124.700 121.223 -0.003 0.000 2.456 196 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 196 L C 1.484 178.280 176.870 -0.123 0.000 1.189 196 L CA -0.510 54.315 54.840 -0.025 0.000 0.846 196 L CB 0.235 42.340 42.059 0.076 0.000 1.111 196 L HN 0.598 nan 8.230 nan 0.000 0.475 197 N N 0.667 119.210 118.700 -0.261 0.000 2.188 197 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 197 N C 0.276 175.396 175.510 -0.650 0.000 1.018 197 N CA 1.252 53.990 53.050 -0.521 0.000 0.858 197 N CB 0.042 38.056 38.487 -0.790 0.000 0.989 197 N HN 0.496 nan 8.380 nan 0.000 0.426 198 H N -0.393 118.694 119.070 0.028 0.000 2.348 198 H HA 0.221 4.777 4.556 -0.000 0.000 0.232 198 H C -1.647 173.713 175.328 0.054 0.000 1.419 198 H CA -1.464 54.605 56.048 0.035 0.000 1.416 198 H CB 1.261 31.043 29.762 0.032 0.000 1.510 198 H HN 0.154 nan 8.280 nan 0.000 0.507 199 P HA -0.177 nan 4.420 nan 0.000 0.221 199 P C 0.704 178.066 177.300 0.102 0.000 1.145 199 P CA 1.052 64.214 63.100 0.103 0.000 0.795 199 P CB 0.596 32.339 31.700 0.072 0.000 0.775 200 E N 0.520 120.781 120.200 0.101 0.000 2.118 200 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 200 E C 1.634 178.280 176.600 0.077 0.000 0.992 200 E CA 1.004 57.451 56.400 0.078 0.000 0.804 200 E CB -1.086 28.656 29.700 0.070 0.000 0.741 200 E HN 0.341 nan 8.360 nan 0.000 0.458 201 N N 0.910 119.669 118.700 0.099 0.000 2.521 201 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 201 N C -0.075 175.492 175.510 0.095 0.000 1.146 201 N CA 0.368 53.470 53.050 0.088 0.000 0.893 201 N CB 0.218 38.761 38.487 0.093 0.000 0.975 201 N HN 0.123 nan 8.380 nan 0.000 0.451 202 E N 2.232 122.494 120.200 0.104 0.000 2.035 202 E HA 0.186 4.536 4.350 -0.000 0.000 0.271 202 E C -1.608 175.031 176.600 0.064 0.000 0.953 202 E CA -2.387 54.076 56.400 0.104 0.000 0.777 202 E CB 1.146 30.933 29.700 0.145 0.000 1.104 202 E HN 0.012 nan 8.360 nan 0.000 0.408 203 P HA -0.111 nan 4.420 nan 0.000 0.219 203 P C 0.490 177.800 177.300 0.016 0.000 1.146 203 P CA 0.724 63.841 63.100 0.028 0.000 0.808 203 P CB 0.432 32.145 31.700 0.022 0.000 0.779 204 S N 0.101 115.804 115.700 0.006 0.000 2.603 204 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 204 S C 1.144 175.749 174.600 0.007 0.000 0.972 204 S CA 0.964 59.157 58.200 -0.010 0.000 0.935 204 S CB -0.956 62.211 63.200 -0.055 0.000 0.769 204 S HN 0.448 nan 8.310 nan 0.000 0.536 205 S N -0.656 115.060 115.700 0.027 0.000 3.521 205 S HA -0.168 4.302 4.470 -0.000 0.000 0.328 205 S C 0.180 174.806 174.600 0.044 0.000 1.165 205 S CA 0.429 58.650 58.200 0.035 0.000 0.941 205 S CB -2.658 60.557 63.200 0.025 0.000 0.951 205 S HN 0.226 nan 8.310 nan 0.000 0.539 206 V N 1.389 121.337 119.914 0.056 0.000 2.881 206 V HA 0.378 4.498 4.120 -0.000 0.000 0.303 206 V C 1.480 177.643 176.094 0.115 0.000 1.070 206 V CA -0.223 62.126 62.300 0.082 0.000 1.074 206 V CB 1.352 33.232 31.823 0.094 0.000 1.012 206 V HN 0.374 nan 8.190 nan 0.000 0.482 207 K N 0.719 121.185 120.400 0.110 0.000 2.399 207 K HA 0.281 4.601 4.320 -0.000 0.000 0.196 207 K C -0.161 176.508 176.600 0.115 0.000 1.103 207 K CA 0.230 56.574 56.287 0.095 0.000 0.986 207 K CB 0.493 33.026 32.500 0.056 0.000 0.952 207 K HN 0.653 nan 8.250 nan 0.000 0.541 208 D N 0.018 120.510 120.400 0.153 0.000 2.457 208 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 208 D C -1.118 175.338 176.300 0.259 0.000 1.041 208 D CA -0.563 53.531 54.000 0.157 0.000 0.861 208 D CB 1.734 42.594 40.800 0.101 0.000 1.394 208 D HN -0.120 nan 8.370 nan 0.000 0.473 209 Y N 1.757 122.085 120.300 0.048 0.000 2.367 209 Y HA 0.318 4.868 4.550 -0.000 0.000 0.342 209 Y C -0.384 175.567 175.900 0.084 0.000 0.979 209 Y CA -0.393 57.632 58.100 -0.126 0.000 1.161 209 Y CB 0.529 38.864 38.460 -0.208 0.000 1.155 209 Y HN 0.257 nan 8.280 nan 0.000 0.503 210 S N 6.180 121.754 115.700 -0.210 0.000 2.569 210 S HA 0.826 5.296 4.470 -0.000 0.000 0.280 210 S C -1.310 173.303 174.600 0.023 0.000 1.111 210 S CA -0.808 57.333 58.200 -0.099 0.000 0.887 210 S CB 1.308 64.484 63.200 -0.039 0.000 1.095 210 S HN 0.630 nan 8.310 nan 0.000 0.476 211 F N 0.748 120.679 119.950 -0.031 0.000 2.569 211 F HA 0.887 5.414 4.527 -0.000 0.000 0.312 211 F C -0.918 174.955 175.800 0.121 0.000 1.109 211 F CA -1.268 56.764 58.000 0.054 0.000 0.919 211 F CB 1.234 40.242 39.000 0.013 0.000 1.211 211 F HN 0.816 nan 8.300 nan 0.000 0.446 212 L N 0.416 121.838 121.223 0.331 0.000 2.630 212 L HA 1.164 5.504 4.340 -0.000 0.000 0.258 212 L C -0.779 176.276 176.870 0.309 0.000 1.072 212 L CA -1.067 53.898 54.840 0.209 0.000 0.885 212 L CB 2.051 44.102 42.059 -0.014 0.000 1.502 212 L HN 1.042 nan 8.230 nan 0.000 0.406 213 G N -0.192 108.737 108.800 0.215 0.000 2.673 213 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 213 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 213 G C -1.528 173.460 174.900 0.146 0.000 1.450 213 G CA -0.701 44.524 45.100 0.208 0.000 0.837 213 G HN 0.519 nan 8.290 nan 0.000 0.505 214 V N 1.316 121.301 119.914 0.118 0.000 2.637 214 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 214 V C 0.709 176.863 176.094 0.099 0.000 1.046 214 V CA -0.158 62.193 62.300 0.085 0.000 1.066 214 V CB 1.129 32.990 31.823 0.064 0.000 0.968 214 V HN 0.525 nan 8.190 nan 0.000 0.483 215 I N 4.522 125.152 120.570 0.099 0.000 2.436 215 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 215 I C 0.663 176.823 176.117 0.072 0.000 1.083 215 I CA 0.450 61.812 61.300 0.103 0.000 1.372 215 I CB 0.661 38.739 38.000 0.130 0.000 1.408 215 I HN 0.753 nan 8.210 nan 0.000 0.516 216 A N 7.468 130.332 122.820 0.074 0.000 2.320 216 A HA 0.651 4.971 4.320 -0.000 0.000 0.334 216 A C -0.030 177.595 177.584 0.069 0.000 1.147 216 A CA -0.812 51.265 52.037 0.066 0.000 0.820 216 A CB 0.850 19.891 19.000 0.068 0.000 1.218 216 A HN 0.690 nan 8.150 nan 0.000 0.482 217 R N 0.674 121.206 120.500 0.054 0.000 2.590 217 R HA 0.397 4.737 4.340 -0.000 0.000 0.274 217 R C 0.067 176.393 176.300 0.042 0.000 1.061 217 R CA 0.317 56.445 56.100 0.046 0.000 1.081 217 R CB 0.734 31.054 30.300 0.033 0.000 0.984 217 R HN 0.683 nan 8.270 nan 0.000 0.448 218 S N 0.320 116.039 115.700 0.032 0.000 2.627 218 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 218 S C 0.414 174.953 174.600 -0.102 0.000 1.127 218 S CA -0.197 57.997 58.200 -0.010 0.000 0.863 218 S CB 1.917 65.165 63.200 0.081 0.000 1.121 218 S HN 0.622 nan 8.310 nan 0.000 0.479 219 A N 1.241 123.949 122.820 -0.187 0.000 2.067 219 A HA 0.448 4.768 4.320 -0.000 0.000 0.217 219 A C 1.575 178.947 177.584 -0.354 0.000 1.156 219 A CA 1.040 52.945 52.037 -0.219 0.000 0.683 219 A CB -1.293 17.584 19.000 -0.206 0.000 0.808 219 A HN 2.251 nan 8.150 nan 0.000 0.455 220 G N -1.745 106.666 108.800 -0.649 0.000 2.142 220 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.225 220 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.225 220 G C -0.068 174.126 174.900 -1.176 0.000 1.015 220 G CA 0.079 44.537 45.100 -1.069 0.000 0.716 220 G HN 0.903 nan 8.290 nan 0.000 0.508 221 V N 1.321 120.574 119.914 -1.101 0.000 2.357 221 V HA 0.670 4.790 4.120 -0.000 0.000 0.284 221 V C -0.201 175.490 176.094 -0.672 0.000 1.018 221 V CA -0.788 61.126 62.300 -0.643 0.000 0.841 221 V CB 0.927 32.545 31.823 -0.342 0.000 0.991 221 V HN 0.304 nan 8.190 nan 0.000 0.437 222 W N 3.009 124.304 121.300 -0.008 0.000 2.619 222 W HA 0.525 5.185 4.660 -0.000 0.000 0.327 222 W C 0.386 176.905 176.519 -0.000 0.000 1.027 222 W CA -0.785 56.557 57.345 -0.005 0.000 1.233 222 W CB 1.252 30.711 29.460 -0.003 0.000 1.370 222 W HN 0.725 nan 8.180 nan 0.000 0.453 223 E N 0.000 120.317 120.200 0.195 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.468 56.400 0.113 0.000 0.976 223 E CB 0.000 29.764 29.700 0.107 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440