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 2el7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVLSGIQP SGEIHIGNYL GAIKQWVAIG EKLGRDAFFC IVDYHALTNP DATA SEQUENCE LAYDPSTLAQ RTFEAALVNI AAGLDPEKVT LFVQSHVPEH TELSWVFTTL DATA SEQUENCE TPLGDLTRMT QFKDKASKQE TVWSGLLMYP VLQAADILIY KADTVPVGED DATA SEQUENCE QVQHIELTRE IARRFNHLFG ETFPEPQALL NPEAPRVPGI DGKAKMSKSL DATA SEQUENCE GNTIGLLEPE ESIWQKIQHL PDDPXXXXXX XXXXXXXTIL FTYLSYFAPK DATA SEQUENCE DLVEALKEEY RKAGVGTYVV KRILFDHLME ALRPIRERAE ALKKDPDYVM DATA SEQUENCE DALLEGAKRA RAVAQATMEE VREKVGLLLP R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 1.784 122.157 120.400 -0.044 0.000 2.325 2 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 2 K C 0.472 177.023 176.600 -0.082 0.000 1.128 2 K CA 0.178 56.436 56.287 -0.049 0.000 0.931 2 K CB 1.035 33.508 32.500 -0.045 0.000 1.125 2 K HN 0.571 nan 8.250 nan 0.000 0.487 3 R N 1.270 121.699 120.500 -0.120 0.000 2.538 3 R HA 0.351 4.690 4.340 -0.000 0.000 0.292 3 R C -1.714 174.461 176.300 -0.209 0.000 1.008 3 R CA -0.372 55.603 56.100 -0.208 0.000 0.896 3 R CB 1.856 31.971 30.300 -0.308 0.000 1.187 3 R HN -0.162 nan 8.270 nan 0.000 0.440 4 V N 5.205 124.979 119.914 -0.233 0.000 2.581 4 V HA 0.486 4.605 4.120 -0.000 0.000 0.303 4 V C -0.833 175.092 176.094 -0.282 0.000 1.041 4 V CA -0.903 61.263 62.300 -0.224 0.000 0.907 4 V CB 1.730 33.429 31.823 -0.207 0.000 0.994 4 V HN 0.632 nan 8.190 nan 0.000 0.442 5 L N 4.273 125.365 121.223 -0.219 0.000 2.319 5 L HA 0.691 5.030 4.340 -0.000 0.000 0.281 5 L C -0.209 176.510 176.870 -0.251 0.000 1.005 5 L CA 0.517 55.241 54.840 -0.193 0.000 0.828 5 L CB 1.852 43.888 42.059 -0.038 0.000 1.227 5 L HN 0.639 nan 8.230 nan 0.000 0.415 6 S N 3.163 118.602 115.700 -0.435 0.000 2.478 6 S HA 0.776 5.245 4.470 -0.000 0.000 0.312 6 S C 0.030 174.414 174.600 -0.360 0.000 1.094 6 S CA -0.509 57.434 58.200 -0.429 0.000 1.081 6 S CB 1.579 64.294 63.200 -0.809 0.000 1.007 6 S HN 0.900 nan 8.310 nan 0.000 0.475 7 G N 2.271 110.974 108.800 -0.162 0.000 2.339 7 G HA2 0.599 4.559 3.960 -0.000 0.000 0.287 7 G HA3 0.599 4.559 3.960 -0.000 0.000 0.287 7 G C -0.582 174.293 174.900 -0.042 0.000 1.163 7 G CA -0.460 44.579 45.100 -0.101 0.000 0.872 7 G HN 0.692 nan 8.290 nan 0.000 0.464 8 I N 2.254 122.774 120.570 -0.084 0.000 2.378 8 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 8 I C -0.234 175.920 176.117 0.062 0.000 0.992 8 I CA -0.895 60.421 61.300 0.027 0.000 1.154 8 I CB 1.886 39.838 38.000 -0.079 0.000 1.315 8 I HN 0.256 nan 8.210 nan 0.000 0.448 9 Q N 7.640 127.518 119.800 0.129 0.000 2.364 9 Q HA 0.161 4.501 4.340 -0.000 0.000 0.267 9 Q C -2.073 173.967 176.000 0.066 0.000 0.999 9 Q CA -1.711 54.163 55.803 0.118 0.000 0.886 9 Q CB 0.293 29.112 28.738 0.135 0.000 1.243 9 Q HN 0.336 nan 8.270 nan 0.000 0.415 10 P HA 0.021 nan 4.420 nan 0.000 0.249 10 P C -0.673 176.646 177.300 0.032 0.000 1.737 10 P CA 0.257 63.372 63.100 0.025 0.000 1.128 10 P CB 0.196 31.909 31.700 0.021 0.000 1.942 11 S N 1.325 117.042 115.700 0.027 0.000 2.535 11 S HA 0.540 5.010 4.470 -0.000 0.000 0.272 11 S C 0.700 175.308 174.600 0.013 0.000 1.149 11 S CA -0.377 57.840 58.200 0.028 0.000 0.888 11 S CB 0.833 64.053 63.200 0.033 0.000 1.110 11 S HN 0.195 nan 8.310 nan 0.000 0.463 12 G N 1.771 110.580 108.800 0.015 0.000 3.233 12 G HA2 0.228 4.188 3.960 -0.000 0.000 0.227 12 G HA3 0.228 4.188 3.960 -0.000 0.000 0.227 12 G C -0.195 174.704 174.900 -0.002 0.000 1.175 12 G CA -0.182 44.918 45.100 -0.000 0.000 0.781 12 G HN 0.623 nan 8.290 nan 0.000 0.542 13 E N 1.644 121.846 120.200 0.004 0.000 2.079 13 E HA 0.205 4.555 4.350 -0.000 0.000 0.252 13 E C -0.311 176.268 176.600 -0.035 0.000 0.992 13 E CA -0.420 55.983 56.400 0.006 0.000 0.829 13 E CB 1.166 30.887 29.700 0.036 0.000 1.158 13 E HN 0.093 nan 8.360 nan 0.000 0.435 14 I N 3.402 123.939 120.570 -0.056 0.000 2.336 14 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 14 I C 0.541 176.609 176.117 -0.081 0.000 0.991 14 I CA -0.837 60.386 61.300 -0.129 0.000 1.227 14 I CB 0.176 38.124 38.000 -0.087 0.000 1.366 14 I HN 0.361 nan 8.210 nan 0.000 0.466 15 H N 4.531 123.605 119.070 0.005 0.000 2.630 15 H HA 0.528 5.084 4.556 -0.000 0.000 0.343 15 H C 1.010 176.355 175.328 0.028 0.000 1.232 15 H CA -1.075 54.975 56.048 0.004 0.000 1.294 15 H CB 0.765 30.534 29.762 0.012 0.000 1.746 15 H HN 0.522 nan 8.280 nan 0.000 0.593 16 I N -2.165 118.560 120.570 0.258 0.000 2.850 16 I HA 0.063 4.233 4.170 -0.000 0.000 0.266 16 I C 1.638 177.896 176.117 0.236 0.000 1.257 16 I CA 1.344 62.794 61.300 0.249 0.000 1.465 16 I CB -0.524 37.608 38.000 0.219 0.000 1.091 16 I HN 0.681 nan 8.210 nan 0.000 0.467 17 G N 1.789 110.832 108.800 0.406 0.000 2.394 17 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.214 17 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.214 17 G C 1.292 176.283 174.900 0.152 0.000 1.176 17 G CA 0.904 46.171 45.100 0.278 0.000 0.786 17 G HN 0.522 nan 8.290 nan 0.000 0.533 18 N N -0.654 118.086 118.700 0.067 0.000 2.084 18 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 18 N C 1.941 177.362 175.510 -0.150 0.000 1.030 18 N CA 1.258 54.198 53.050 -0.183 0.000 0.849 18 N CB -0.295 37.980 38.487 -0.354 0.000 1.012 18 N HN 0.350 nan 8.380 nan 0.000 0.423 19 Y N 1.924 122.127 120.300 -0.162 0.000 2.049 19 Y HA -0.126 4.424 4.550 -0.000 0.000 0.277 19 Y C 1.892 177.698 175.900 -0.156 0.000 1.143 19 Y CA 1.407 59.421 58.100 -0.143 0.000 1.115 19 Y CB -0.632 37.792 38.460 -0.060 0.000 0.975 19 Y HN -0.004 nan 8.280 nan 0.000 0.487 20 L N -0.481 120.568 121.223 -0.289 0.000 2.261 20 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 20 L C 2.193 178.830 176.870 -0.388 0.000 1.114 20 L CA 1.118 55.694 54.840 -0.441 0.000 0.777 20 L CB -0.939 40.855 42.059 -0.440 0.000 0.910 20 L HN 0.460 nan 8.230 nan 0.000 0.440 21 G N -1.404 107.208 108.800 -0.313 0.000 2.598 21 G HA2 0.156 4.116 3.960 -0.000 0.000 0.225 21 G HA3 0.156 4.116 3.960 -0.000 0.000 0.225 21 G C 1.524 176.227 174.900 -0.328 0.000 1.631 21 G CA 0.512 45.450 45.100 -0.271 0.000 0.821 21 G HN 0.246 nan 8.290 nan 0.000 0.610 22 A N 0.382 122.952 122.820 -0.416 0.000 1.898 22 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 22 A C 2.408 179.379 177.584 -1.023 0.000 1.181 22 A CA 1.263 52.890 52.037 -0.682 0.000 0.620 22 A CB -0.476 18.045 19.000 -0.798 0.000 0.819 22 A HN 0.377 nan 8.150 nan 0.000 0.442 23 I N -0.361 119.707 120.570 -0.837 0.000 2.226 23 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 23 I C 2.531 178.491 176.117 -0.263 0.000 1.100 23 I CA 1.898 62.877 61.300 -0.536 0.000 1.374 23 I CB -0.258 37.602 38.000 -0.232 0.000 1.057 23 I HN 0.423 nan 8.210 nan 0.000 0.413 24 K N 0.980 121.172 120.400 -0.346 0.000 2.152 24 K HA -0.280 4.039 4.320 -0.000 0.000 0.206 24 K C 2.185 178.718 176.600 -0.112 0.000 1.048 24 K CA 1.684 57.817 56.287 -0.257 0.000 0.933 24 K CB -0.102 32.194 32.500 -0.339 0.000 0.721 24 K HN 0.330 nan 8.250 nan 0.000 0.447 25 Q N -0.672 119.055 119.800 -0.121 0.000 2.096 25 Q HA -0.123 4.216 4.340 -0.000 0.000 0.197 25 Q C 1.559 177.696 176.000 0.228 0.000 0.964 25 Q CA 1.085 56.898 55.803 0.017 0.000 0.838 25 Q CB -0.025 28.708 28.738 -0.008 0.000 0.906 25 Q HN 0.413 nan 8.270 nan 0.000 0.444 26 W N 0.203 121.559 121.300 0.094 0.000 2.338 26 W HA -0.146 4.514 4.660 -0.000 0.000 0.304 26 W C 2.129 178.770 176.519 0.203 0.000 1.212 26 W CA 0.504 57.999 57.345 0.250 0.000 1.264 26 W CB -1.036 28.583 29.460 0.264 0.000 1.142 26 W HN 0.058 nan 8.180 nan 0.000 0.512 27 V N 0.877 120.967 119.914 0.294 0.000 2.343 27 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 27 V C 2.527 178.710 176.094 0.148 0.000 1.051 27 V CA 2.315 64.710 62.300 0.157 0.000 1.036 27 V CB -1.580 30.288 31.823 0.075 0.000 0.654 27 V HN 0.145 nan 8.190 nan 0.000 0.451 28 A N -0.159 122.738 122.820 0.129 0.000 1.902 28 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 28 A C 2.161 179.819 177.584 0.123 0.000 1.181 28 A CA 1.901 53.996 52.037 0.097 0.000 0.623 28 A CB -0.556 18.482 19.000 0.062 0.000 0.818 28 A HN 0.518 nan 8.150 nan 0.000 0.443 29 I N -0.255 120.423 120.570 0.180 0.000 2.286 29 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 29 I C 2.623 178.845 176.117 0.174 0.000 1.115 29 I CA 1.080 62.475 61.300 0.160 0.000 1.392 29 I CB -0.432 37.669 38.000 0.169 0.000 1.065 29 I HN 0.388 nan 8.210 nan 0.000 0.418 30 G N 0.167 109.123 108.800 0.260 0.000 2.408 30 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 30 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 30 G C 1.537 176.521 174.900 0.140 0.000 1.150 30 G CA 0.353 45.596 45.100 0.240 0.000 0.776 30 G HN 0.286 nan 8.290 nan 0.000 0.542 31 E N 0.380 120.647 120.200 0.111 0.000 2.110 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 31 E C 2.228 178.867 176.600 0.066 0.000 0.988 31 E CA 0.932 57.378 56.400 0.076 0.000 0.804 31 E CB -0.083 29.654 29.700 0.061 0.000 0.745 31 E HN 0.521 nan 8.360 nan 0.000 0.458 32 K N 0.418 120.859 120.400 0.068 0.000 2.137 32 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 32 K C 2.020 178.648 176.600 0.047 0.000 1.052 32 K CA 0.394 56.711 56.287 0.050 0.000 0.961 32 K CB 0.234 32.761 32.500 0.044 0.000 0.741 32 K HN 0.025 nan 8.250 nan 0.000 0.452 33 L N -0.516 120.742 121.223 0.059 0.000 2.556 33 L HA 0.260 4.600 4.340 -0.000 0.000 0.226 33 L C 1.358 178.270 176.870 0.070 0.000 1.089 33 L CA 0.180 55.049 54.840 0.048 0.000 0.864 33 L CB 0.100 42.173 42.059 0.025 0.000 1.067 33 L HN 0.483 nan 8.230 nan 0.000 0.477 34 G N 1.198 110.053 108.800 0.092 0.000 2.596 34 G HA2 -0.450 3.509 3.960 -0.000 0.000 0.304 34 G HA3 -0.450 3.509 3.960 -0.000 0.000 0.304 34 G C 0.841 175.817 174.900 0.127 0.000 1.189 34 G CA 0.854 46.013 45.100 0.098 0.000 0.986 34 G HN 0.223 nan 8.290 nan 0.000 0.548 35 R N 0.756 121.326 120.500 0.116 0.000 2.189 35 R HA 0.143 4.483 4.340 -0.000 0.000 0.218 35 R C 1.642 178.101 176.300 0.265 0.000 1.074 35 R CA 1.378 57.566 56.100 0.147 0.000 0.991 35 R CB -0.156 30.208 30.300 0.107 0.000 0.883 35 R HN 0.458 nan 8.270 nan 0.000 0.457 36 D N -0.226 120.287 120.400 0.189 0.000 2.325 36 D HA 0.091 4.731 4.640 -0.000 0.000 0.234 36 D C -0.636 175.705 176.300 0.068 0.000 1.122 36 D CA 0.273 54.351 54.000 0.130 0.000 0.850 36 D CB 0.403 41.201 40.800 -0.003 0.000 0.921 36 D HN 0.133 nan 8.370 nan 0.000 0.513 37 A N 0.961 123.879 122.820 0.164 0.000 2.736 37 A HA 0.342 4.662 4.320 -0.000 0.000 0.335 37 A C -0.116 177.472 177.584 0.007 0.000 1.446 37 A CA -0.546 51.480 52.037 -0.018 0.000 1.028 37 A CB -0.648 18.408 19.000 0.093 0.000 1.154 37 A HN 0.061 nan 8.150 nan 0.000 0.507 38 F N 1.251 120.977 119.950 -0.373 0.000 2.456 38 F HA 0.369 4.896 4.527 -0.001 0.000 0.358 38 F C -0.227 175.186 175.800 -0.644 0.000 1.095 38 F CA -0.087 57.740 58.000 -0.288 0.000 1.216 38 F CB 0.822 39.732 39.000 -0.150 0.000 1.125 38 F HN 0.453 nan 8.300 nan 0.000 0.549 39 F N 3.014 122.821 119.950 -0.238 0.000 2.460 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 39 F C -0.213 175.105 175.800 -0.804 0.000 1.130 39 F CA -0.848 56.860 58.000 -0.487 0.000 0.962 39 F CB 1.408 40.140 39.000 -0.447 0.000 1.171 39 F HN 0.296 nan 8.300 nan 0.000 0.436 40 C N 6.603 125.503 119.300 -0.666 0.000 2.281 40 C HA 0.605 5.064 4.460 -0.000 0.000 0.323 40 C C 0.186 174.904 174.990 -0.452 0.000 1.270 40 C CA -0.842 57.647 59.018 -0.882 0.000 1.559 40 C CB -0.770 26.542 27.740 -0.714 0.000 2.239 40 C HN 0.737 nan 8.230 nan 0.000 0.488 41 I N 7.153 127.483 120.570 -0.401 0.000 2.347 41 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 41 I C 0.777 176.803 176.117 -0.152 0.000 1.090 41 I CA 0.067 61.237 61.300 -0.218 0.000 1.314 41 I CB 0.908 38.788 38.000 -0.200 0.000 1.423 41 I HN 0.637 nan 8.210 nan 0.000 0.503 42 V N 3.313 123.193 119.914 -0.057 0.000 2.055 42 V HA 0.055 4.175 4.120 -0.000 0.000 0.248 42 V C 1.142 177.288 176.094 0.085 0.000 1.476 42 V CA -0.463 61.860 62.300 0.039 0.000 1.417 42 V CB -0.616 31.282 31.823 0.124 0.000 1.465 42 V HN 0.785 nan 8.190 nan 0.000 0.502 43 D N 2.055 122.445 120.400 -0.017 0.000 2.178 43 D HA -0.264 4.376 4.640 -0.000 0.000 0.201 43 D C 1.572 177.897 176.300 0.042 0.000 0.980 43 D CA 1.438 55.420 54.000 -0.030 0.000 0.842 43 D CB -0.539 40.195 40.800 -0.111 0.000 0.948 43 D HN 0.632 nan 8.370 nan 0.000 0.472 44 Y N -0.416 119.941 120.300 0.095 0.000 2.483 44 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 44 Y C 2.330 178.286 175.900 0.094 0.000 1.143 44 Y CA 0.713 58.872 58.100 0.098 0.000 1.289 44 Y CB -0.123 38.456 38.460 0.198 0.000 0.983 44 Y HN 0.149 nan 8.280 nan 0.000 0.556 45 H N -0.032 119.128 119.070 0.149 0.000 2.462 45 H HA -0.050 4.506 4.556 -0.000 0.000 0.292 45 H C 2.013 177.211 175.328 -0.217 0.000 1.049 45 H CA 0.909 56.892 56.048 -0.108 0.000 1.334 45 H CB -0.034 29.689 29.762 -0.065 0.000 1.404 45 H HN 0.264 nan 8.280 nan 0.000 0.544 46 A N 0.639 123.319 122.820 -0.233 0.000 1.969 46 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 46 A C 2.330 179.500 177.584 -0.690 0.000 1.169 46 A CA 1.167 52.957 52.037 -0.413 0.000 0.635 46 A CB -0.726 18.098 19.000 -0.294 0.000 0.810 46 A HN 0.472 nan 8.150 nan 0.000 0.445 47 L N 0.557 121.399 121.223 -0.636 0.000 2.456 47 L HA -0.113 4.226 4.340 -0.000 0.000 0.224 47 L C 2.406 179.050 176.870 -0.376 0.000 1.148 47 L CA 1.443 55.891 54.840 -0.654 0.000 0.825 47 L CB -1.178 40.688 42.059 -0.321 0.000 0.937 47 L HN 0.580 nan 8.230 nan 0.000 0.450 48 T N -3.446 110.927 114.554 -0.301 0.000 3.051 48 T HA -0.065 4.284 4.350 -0.000 0.000 0.269 48 T C 0.949 175.552 174.700 -0.162 0.000 1.127 48 T CA 0.577 62.560 62.100 -0.194 0.000 1.107 48 T CB -0.274 68.482 68.868 -0.186 0.000 0.898 48 T HN 0.270 nan 8.240 nan 0.000 0.517 49 N N 1.948 120.541 118.700 -0.178 0.000 2.844 49 N HA 0.201 4.941 4.740 -0.000 0.000 0.268 49 N C -2.113 173.397 175.510 0.000 0.000 1.574 49 N CA -1.397 51.621 53.050 -0.054 0.000 0.838 49 N CB 1.862 40.353 38.487 0.007 0.000 1.177 49 N HN 0.243 nan 8.380 nan 0.000 0.495 50 P HA -0.159 nan 4.420 nan 0.000 0.217 50 P C 1.197 178.487 177.300 -0.017 0.000 1.151 50 P CA 1.093 64.124 63.100 -0.114 0.000 0.849 50 P CB 0.561 31.917 31.700 -0.572 0.000 0.787 51 L N -2.141 119.081 121.223 -0.002 0.000 2.446 51 L HA 0.150 4.489 4.340 -0.000 0.000 0.219 51 L C 2.540 179.425 176.870 0.025 0.000 1.116 51 L CA 0.871 55.732 54.840 0.035 0.000 0.844 51 L CB -0.704 41.428 42.059 0.122 0.000 0.970 51 L HN -0.039 nan 8.230 nan 0.000 0.457 52 A N -0.064 122.792 122.820 0.060 0.000 1.920 52 A HA -0.014 4.306 4.320 -0.000 0.000 0.209 52 A C 0.987 178.595 177.584 0.040 0.000 1.229 52 A CA -0.084 51.984 52.037 0.052 0.000 0.671 52 A CB -0.402 18.644 19.000 0.076 0.000 0.886 52 A HN 0.362 nan 8.150 nan 0.000 0.461 53 Y N 0.727 121.001 120.300 -0.043 0.000 2.480 53 Y HA 0.440 4.990 4.550 -0.000 0.000 0.338 53 Y C -0.498 175.385 175.900 -0.029 0.000 1.220 53 Y CA -0.972 57.103 58.100 -0.042 0.000 1.430 53 Y CB 0.280 38.703 38.460 -0.062 0.000 1.311 53 Y HN 0.160 nan 8.280 nan 0.000 0.575 54 D N 6.748 126.970 120.400 -0.297 0.000 2.412 54 D HA 0.244 4.884 4.640 -0.000 0.000 0.224 54 D C -1.768 174.308 176.300 -0.372 0.000 1.093 54 D CA -2.867 50.921 54.000 -0.354 0.000 0.850 54 D CB 1.431 42.149 40.800 -0.136 0.000 1.046 54 D HN 0.458 nan 8.370 nan 0.000 0.507 55 P HA -0.166 nan 4.420 nan 0.000 0.218 55 P C 1.059 178.325 177.300 -0.057 0.000 1.148 55 P CA 0.815 63.782 63.100 -0.223 0.000 0.822 55 P CB 0.127 31.699 31.700 -0.214 0.000 0.784 56 S N -2.385 113.267 115.700 -0.081 0.000 2.555 56 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 56 S C 1.701 176.295 174.600 -0.010 0.000 0.978 56 S CA 1.025 59.205 58.200 -0.034 0.000 0.934 56 S CB -1.079 62.097 63.200 -0.041 0.000 0.766 56 S HN 0.078 nan 8.310 nan 0.000 0.533 57 T N 0.689 115.240 114.554 -0.005 0.000 3.003 57 T HA 0.347 4.697 4.350 -0.000 0.000 0.261 57 T C 1.086 175.825 174.700 0.064 0.000 1.003 57 T CA -0.088 62.027 62.100 0.024 0.000 0.917 57 T CB -0.064 68.810 68.868 0.010 0.000 1.084 57 T HN 0.279 nan 8.240 nan 0.000 0.522 58 L N 1.833 123.115 121.223 0.099 0.000 2.109 58 L HA 0.291 4.631 4.340 -0.000 0.000 0.207 58 L C 2.492 179.425 176.870 0.105 0.000 1.086 58 L CA 1.913 56.834 54.840 0.135 0.000 0.760 58 L CB -0.856 41.340 42.059 0.227 0.000 0.910 58 L HN 0.203 nan 8.230 nan 0.000 0.437 59 A N -0.850 122.026 122.820 0.094 0.000 1.883 59 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 59 A C 2.283 179.936 177.584 0.115 0.000 1.186 59 A CA 1.915 54.007 52.037 0.092 0.000 0.624 59 A CB -0.788 18.252 19.000 0.068 0.000 0.822 59 A HN 0.552 nan 8.150 nan 0.000 0.444 60 Q N -0.212 119.645 119.800 0.095 0.000 2.084 60 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 60 Q C 2.133 178.231 176.000 0.163 0.000 0.978 60 Q CA 2.002 57.882 55.803 0.127 0.000 0.844 60 Q CB -0.307 28.478 28.738 0.078 0.000 0.898 60 Q HN 0.641 nan 8.270 nan 0.000 0.426 61 R N -1.181 119.385 120.500 0.111 0.000 2.120 61 R HA -0.047 4.292 4.340 -0.000 0.000 0.234 61 R C 2.170 178.515 176.300 0.074 0.000 1.123 61 R CA 1.670 57.822 56.100 0.087 0.000 0.975 61 R CB -0.198 30.145 30.300 0.072 0.000 0.866 61 R HN 0.268 nan 8.270 nan 0.000 0.446 62 T N 0.289 114.893 114.554 0.084 0.000 2.857 62 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 62 T C 1.269 175.997 174.700 0.047 0.000 1.048 62 T CA 1.055 63.181 62.100 0.044 0.000 1.139 62 T CB -0.211 68.677 68.868 0.034 0.000 0.874 62 T HN 0.211 nan 8.240 nan 0.000 0.455 63 F N 2.003 121.949 119.950 -0.006 0.000 2.186 63 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 63 F C 2.166 177.965 175.800 -0.002 0.000 1.090 63 F CA 1.139 59.137 58.000 -0.003 0.000 1.307 63 F CB -0.159 38.847 39.000 0.011 0.000 1.019 63 F HN 0.133 nan 8.300 nan 0.000 0.489 64 E N 0.298 120.478 120.200 -0.035 0.000 2.150 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 64 E C 2.391 178.903 176.600 -0.148 0.000 0.985 64 E CA 0.806 57.143 56.400 -0.105 0.000 0.814 64 E CB -0.348 29.379 29.700 0.045 0.000 0.752 64 E HN 0.503 nan 8.360 nan 0.000 0.466 65 A N 1.593 124.356 122.820 -0.096 0.000 1.908 65 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 65 A C 2.382 179.887 177.584 -0.132 0.000 1.181 65 A CA 1.864 53.853 52.037 -0.079 0.000 0.627 65 A CB -0.655 18.316 19.000 -0.049 0.000 0.818 65 A HN 0.307 nan 8.150 nan 0.000 0.445 66 A N -0.473 122.221 122.820 -0.211 0.000 1.873 66 A HA -0.004 4.315 4.320 -0.000 0.000 0.215 66 A C 2.234 179.664 177.584 -0.256 0.000 1.186 66 A CA 1.444 53.338 52.037 -0.238 0.000 0.616 66 A CB -0.681 18.155 19.000 -0.274 0.000 0.823 66 A HN 0.646 nan 8.150 nan 0.000 0.442 67 L N -0.009 120.983 121.223 -0.386 0.000 1.989 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 67 L C 2.377 179.153 176.870 -0.157 0.000 1.071 67 L CA 1.972 56.631 54.840 -0.302 0.000 0.749 67 L CB -0.272 41.556 42.059 -0.386 0.000 0.890 67 L HN 0.218 nan 8.230 nan 0.000 0.431 68 V N 0.313 120.147 119.914 -0.133 0.000 2.427 68 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 68 V C 2.258 178.316 176.094 -0.061 0.000 1.051 68 V CA 1.961 64.211 62.300 -0.083 0.000 1.048 68 V CB -0.935 30.850 31.823 -0.064 0.000 0.666 68 V HN 0.524 nan 8.190 nan 0.000 0.456 69 N N 0.047 118.715 118.700 -0.054 0.000 2.244 69 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 69 N C 1.815 177.296 175.510 -0.048 0.000 1.016 69 N CA 1.339 54.380 53.050 -0.015 0.000 0.866 69 N CB -0.040 38.452 38.487 0.009 0.000 0.980 69 N HN 0.442 nan 8.380 nan 0.000 0.430 70 I N 1.131 121.656 120.570 -0.076 0.000 2.315 70 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 70 I C 2.389 178.485 176.117 -0.035 0.000 1.117 70 I CA 0.596 61.863 61.300 -0.056 0.000 1.404 70 I CB -0.216 37.768 38.000 -0.026 0.000 1.071 70 I HN 0.028 nan 8.210 nan 0.000 0.419 71 A N 0.798 123.589 122.820 -0.048 0.000 1.933 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 71 A C 2.478 180.031 177.584 -0.052 0.000 1.175 71 A CA 1.745 53.750 52.037 -0.054 0.000 0.628 71 A CB -0.734 18.225 19.000 -0.069 0.000 0.814 71 A HN 0.422 nan 8.150 nan 0.000 0.444 72 A N -2.194 120.602 122.820 -0.041 0.000 2.121 72 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 72 A C 1.793 179.423 177.584 0.077 0.000 1.154 72 A CA 1.833 53.866 52.037 -0.006 0.000 0.679 72 A CB -0.548 18.476 19.000 0.040 0.000 0.795 72 A HN 1.697 nan 8.150 nan 0.000 0.458 73 G N -2.239 106.580 108.800 0.031 0.000 2.935 73 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.213 73 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.213 73 G C 0.051 174.942 174.900 -0.016 0.000 0.984 73 G CA -0.207 44.913 45.100 0.033 0.000 0.790 73 G HN 0.226 nan 8.290 nan 0.000 0.538 74 L N 2.422 123.600 121.223 -0.076 0.000 2.500 74 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 74 L C -0.421 176.372 176.870 -0.127 0.000 1.149 74 L CA -0.050 54.660 54.840 -0.217 0.000 0.897 74 L CB 0.789 42.609 42.059 -0.399 0.000 1.178 74 L HN 0.119 nan 8.230 nan 0.000 0.473 75 D N 6.399 126.751 120.400 -0.081 0.000 2.412 75 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 75 D C -1.723 174.582 176.300 0.007 0.000 1.093 75 D CA -2.180 51.817 54.000 -0.004 0.000 0.850 75 D CB 1.788 42.600 40.800 0.021 0.000 1.046 75 D HN 0.169 nan 8.370 nan 0.000 0.507 76 P HA -0.073 nan 4.420 nan 0.000 0.228 76 P C 0.665 177.974 177.300 0.014 0.000 1.151 76 P CA 0.656 63.746 63.100 -0.015 0.000 0.770 76 P CB 0.435 32.079 31.700 -0.094 0.000 0.786 77 E N -0.624 119.615 120.200 0.064 0.000 2.435 77 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 77 E C 1.394 178.022 176.600 0.048 0.000 1.029 77 E CA 0.761 57.199 56.400 0.063 0.000 0.865 77 E CB 0.055 29.805 29.700 0.083 0.000 0.833 77 E HN 0.401 nan 8.360 nan 0.000 0.510 78 K N -0.025 120.405 120.400 0.050 0.000 2.380 78 K HA 0.109 4.428 4.320 -0.000 0.000 0.200 78 K C 1.300 177.949 176.600 0.082 0.000 1.201 78 K CA 0.343 56.667 56.287 0.061 0.000 0.916 78 K CB 0.898 33.437 32.500 0.065 0.000 1.187 78 K HN 0.011 nan 8.250 nan 0.000 0.498 79 V N -0.745 119.223 119.914 0.090 0.000 3.488 79 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 79 V C -0.358 175.796 176.094 0.099 0.000 1.163 79 V CA -0.501 61.893 62.300 0.156 0.000 0.971 79 V CB 1.630 33.632 31.823 0.297 0.000 1.245 79 V HN -0.056 nan 8.190 nan 0.000 0.456 80 T N 2.655 117.291 114.554 0.137 0.000 2.934 80 T HA 0.581 4.930 4.350 -0.000 0.000 0.328 80 T C -0.980 173.750 174.700 0.049 0.000 1.068 80 T CA 0.054 62.135 62.100 -0.031 0.000 1.018 80 T CB 0.542 69.203 68.868 -0.345 0.000 1.009 80 T HN 0.751 nan 8.240 nan 0.000 0.471 81 L N 6.163 127.403 121.223 0.028 0.000 2.313 81 L HA 0.896 5.236 4.340 -0.000 0.000 0.283 81 L C -1.152 175.731 176.870 0.021 0.000 1.013 81 L CA -0.648 54.172 54.840 -0.033 0.000 0.816 81 L CB 0.325 42.324 42.059 -0.101 0.000 1.236 81 L HN 0.604 nan 8.230 nan 0.000 0.419 82 F N 2.930 122.768 119.950 -0.187 0.000 2.711 82 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 82 F C -1.484 174.185 175.800 -0.218 0.000 1.141 82 F CA -1.288 56.596 58.000 -0.194 0.000 0.941 82 F CB 1.057 39.931 39.000 -0.211 0.000 1.349 82 F HN 0.080 nan 8.300 nan 0.000 0.464 83 V N 2.676 122.517 119.914 -0.121 0.000 2.407 83 V HA 0.180 4.300 4.120 -0.000 0.000 0.278 83 V C 1.115 177.156 176.094 -0.088 0.000 1.037 83 V CA -0.132 61.971 62.300 -0.327 0.000 0.900 83 V CB 1.119 32.473 31.823 -0.782 0.000 0.983 83 V HN 1.040 nan 8.190 nan 0.000 0.459 84 Q N 3.861 123.608 119.800 -0.087 0.000 2.047 84 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 84 Q C 2.130 178.199 176.000 0.114 0.000 1.005 84 Q CA 2.982 58.827 55.803 0.069 0.000 0.866 84 Q CB -0.156 28.591 28.738 0.014 0.000 0.938 84 Q HN 0.988 nan 8.270 nan 0.000 0.414 85 S N -1.077 114.499 115.700 -0.207 0.000 2.493 85 S HA -0.193 4.277 4.470 -0.000 0.000 0.243 85 S C 1.278 175.993 174.600 0.193 0.000 0.991 85 S CA 1.352 59.423 58.200 -0.215 0.000 0.957 85 S CB -0.684 62.202 63.200 -0.523 0.000 0.756 85 S HN 0.572 nan 8.310 nan 0.000 0.521 86 H N -0.214 118.891 119.070 0.059 0.000 2.529 86 H HA 0.225 4.781 4.556 -0.000 0.000 0.277 86 H C -0.255 175.127 175.328 0.089 0.000 0.999 86 H CA 0.499 56.590 56.048 0.071 0.000 1.256 86 H CB 0.347 30.151 29.762 0.071 0.000 1.402 86 H HN 0.295 nan 8.280 nan 0.000 0.566 87 V N 3.713 123.795 119.914 0.280 0.000 2.266 87 V HA 0.074 4.194 4.120 -0.000 0.000 0.266 87 V C -1.475 174.802 176.094 0.304 0.000 1.036 87 V CA -0.950 61.486 62.300 0.227 0.000 0.828 87 V CB 1.600 33.546 31.823 0.205 0.000 1.081 87 V HN 0.193 nan 8.190 nan 0.000 0.449 88 P HA -0.108 nan 4.420 nan 0.000 0.225 88 P C 1.087 178.405 177.300 0.031 0.000 1.148 88 P CA 0.893 64.077 63.100 0.139 0.000 0.779 88 P CB 0.779 32.542 31.700 0.104 0.000 0.780 89 E N 0.150 120.382 120.200 0.053 0.000 2.147 89 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 89 E C 2.166 178.737 176.600 -0.047 0.000 1.005 89 E CA 1.418 57.816 56.400 -0.004 0.000 0.810 89 E CB -1.184 28.514 29.700 -0.003 0.000 0.736 89 E HN 0.600 nan 8.360 nan 0.000 0.460 90 H N -0.392 118.642 119.070 -0.060 0.000 2.489 90 H HA -0.039 4.517 4.556 -0.000 0.000 0.293 90 H C 1.620 176.898 175.328 -0.084 0.000 1.066 90 H CA 1.761 57.737 56.048 -0.120 0.000 1.305 90 H CB -0.673 29.025 29.762 -0.108 0.000 1.386 90 H HN 0.285 nan 8.280 nan 0.000 0.551 91 T N -1.627 112.601 114.554 -0.543 0.000 3.035 91 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 91 T C 1.785 176.394 174.700 -0.152 0.000 1.109 91 T CA 1.101 62.985 62.100 -0.360 0.000 1.119 91 T CB -0.005 68.680 68.868 -0.306 0.000 0.900 91 T HN 0.566 nan 8.240 nan 0.000 0.503 92 E N 0.229 120.356 120.200 -0.121 0.000 2.086 92 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 92 E C 2.047 178.615 176.600 -0.053 0.000 0.975 92 E CA 0.403 56.780 56.400 -0.039 0.000 0.813 92 E CB -0.135 29.543 29.700 -0.037 0.000 0.768 92 E HN 0.388 nan 8.360 nan 0.000 0.457 93 L N 0.945 122.059 121.223 -0.181 0.000 2.131 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 93 L C 2.288 178.861 176.870 -0.496 0.000 1.092 93 L CA 1.671 56.275 54.840 -0.393 0.000 0.759 93 L CB -0.727 41.011 42.059 -0.536 0.000 0.903 93 L HN 0.046 nan 8.230 nan 0.000 0.435 94 S N -1.051 114.489 115.700 -0.268 0.000 2.382 94 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 94 S C 1.768 176.390 174.600 0.037 0.000 1.027 94 S CA 1.443 59.572 58.200 -0.118 0.000 0.991 94 S CB -0.600 62.569 63.200 -0.050 0.000 0.823 94 S HN 0.745 nan 8.310 nan 0.000 0.469 95 W N 1.684 122.933 121.300 -0.085 0.000 2.379 95 W HA -0.135 4.524 4.660 -0.001 0.000 0.307 95 W C 1.652 178.193 176.519 0.037 0.000 1.200 95 W CA 1.241 58.574 57.345 -0.021 0.000 1.297 95 W CB -0.478 28.962 29.460 -0.034 0.000 1.140 95 W HN 0.133 nan 8.180 nan 0.000 0.507 96 V N 1.468 121.276 119.914 -0.176 0.000 2.255 96 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 96 V C 2.293 178.403 176.094 0.027 0.000 1.051 96 V CA 2.228 64.433 62.300 -0.158 0.000 1.018 96 V CB -1.411 30.440 31.823 0.046 0.000 0.641 96 V HN 0.046 nan 8.190 nan 0.000 0.445 97 F N 0.929 120.814 119.950 -0.110 0.000 2.095 97 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 97 F C 2.716 178.430 175.800 -0.143 0.000 1.104 97 F CA 1.789 59.737 58.000 -0.087 0.000 1.232 97 F CB -1.838 37.104 39.000 -0.097 0.000 0.987 97 F HN 0.134 nan 8.300 nan 0.000 0.475 98 T N -0.360 114.198 114.554 0.006 0.000 2.653 98 T HA -0.237 4.112 4.350 -0.000 0.000 0.268 98 T C 2.040 176.602 174.700 -0.230 0.000 1.035 98 T CA 2.469 64.507 62.100 -0.103 0.000 1.154 98 T CB -0.697 68.121 68.868 -0.084 0.000 0.862 98 T HN 0.472 nan 8.240 nan 0.000 0.441 99 T N 0.369 114.654 114.554 -0.448 0.000 3.007 99 T HA 0.065 4.414 4.350 -0.000 0.000 0.270 99 T C 1.465 176.082 174.700 -0.139 0.000 1.107 99 T CA 0.710 62.587 62.100 -0.372 0.000 1.118 99 T CB -0.437 68.143 68.868 -0.481 0.000 0.889 99 T HN 0.363 nan 8.240 nan 0.000 0.506 100 L N 1.164 122.349 121.223 -0.063 0.000 2.791 100 L HA 0.326 4.666 4.340 -0.000 0.000 0.239 100 L C -0.085 176.760 176.870 -0.042 0.000 1.203 100 L CA -0.274 54.561 54.840 -0.009 0.000 1.002 100 L CB 0.081 42.187 42.059 0.079 0.000 1.295 100 L HN 0.130 nan 8.230 nan 0.000 0.504 101 T N 0.445 114.967 114.554 -0.055 0.000 2.815 101 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 101 T C -2.400 172.272 174.700 -0.047 0.000 1.000 101 T CA -1.281 60.786 62.100 -0.055 0.000 0.958 101 T CB 1.752 70.588 68.868 -0.052 0.000 0.944 101 T HN -0.166 nan 8.240 nan 0.000 0.442 102 P HA 0.173 nan 4.420 nan 0.000 0.267 102 P C 1.122 178.401 177.300 -0.035 0.000 1.205 102 P CA -0.438 62.642 63.100 -0.033 0.000 0.765 102 P CB 0.655 32.337 31.700 -0.029 0.000 0.828 103 L N 2.800 124.004 121.223 -0.031 0.000 2.013 103 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 103 L C 2.231 179.074 176.870 -0.045 0.000 1.073 103 L CA 2.389 57.204 54.840 -0.041 0.000 0.753 103 L CB -1.013 41.030 42.059 -0.027 0.000 0.890 103 L HN 0.626 nan 8.230 nan 0.000 0.432 104 G N -0.594 108.192 108.800 -0.023 0.000 2.469 104 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.219 104 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.219 104 G C 1.082 175.977 174.900 -0.008 0.000 1.150 104 G CA 1.049 46.144 45.100 -0.008 0.000 0.763 104 G HN 0.406 nan 8.290 nan 0.000 0.561 105 D N 0.253 120.642 120.400 -0.017 0.000 2.178 105 D HA -0.049 4.590 4.640 -0.000 0.000 0.201 105 D C 2.579 178.869 176.300 -0.016 0.000 0.980 105 D CA 0.485 54.477 54.000 -0.012 0.000 0.842 105 D CB -0.106 40.681 40.800 -0.022 0.000 0.948 105 D HN 0.350 nan 8.370 nan 0.000 0.472 106 L N 0.527 121.718 121.223 -0.053 0.000 2.102 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.202 106 L C 2.625 179.402 176.870 -0.156 0.000 1.076 106 L CA 1.377 56.156 54.840 -0.101 0.000 0.761 106 L CB -0.794 41.172 42.059 -0.155 0.000 0.921 106 L HN 0.077 nan 8.230 nan 0.000 0.444 107 T N -2.328 112.129 114.554 -0.162 0.000 2.897 107 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 107 T C 1.785 176.621 174.700 0.225 0.000 1.084 107 T CA 0.991 63.054 62.100 -0.061 0.000 1.123 107 T CB -0.298 68.589 68.868 0.032 0.000 0.865 107 T HN 0.294 nan 8.240 nan 0.000 0.496 108 R N -0.048 120.526 120.500 0.124 0.000 2.334 108 R HA 0.309 4.649 4.340 -0.000 0.000 0.216 108 R C 0.247 176.630 176.300 0.139 0.000 0.905 108 R CA -0.233 55.947 56.100 0.133 0.000 1.064 108 R CB 0.038 30.384 30.300 0.076 0.000 1.046 108 R HN 0.374 nan 8.270 nan 0.000 0.508 109 M N 0.936 120.631 119.600 0.158 0.000 2.239 109 M HA -0.004 4.476 4.480 -0.000 0.000 0.348 109 M C 1.306 177.716 176.300 0.183 0.000 1.239 109 M CA 0.799 56.190 55.300 0.151 0.000 1.114 109 M CB 0.720 33.411 32.600 0.152 0.000 1.641 109 M HN 0.014 nan 8.290 nan 0.000 0.453 110 T N 1.747 116.380 114.554 0.132 0.000 2.699 110 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 110 T C 1.694 176.463 174.700 0.115 0.000 1.036 110 T CA 1.617 63.782 62.100 0.109 0.000 1.147 110 T CB -0.008 68.912 68.868 0.086 0.000 0.862 110 T HN 0.597 nan 8.240 nan 0.000 0.446 111 Q N -0.341 119.545 119.800 0.143 0.000 2.020 111 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 111 Q C 2.161 178.253 176.000 0.154 0.000 0.982 111 Q CA 1.457 57.344 55.803 0.140 0.000 0.838 111 Q CB -0.385 28.448 28.738 0.158 0.000 0.899 111 Q HN 0.578 nan 8.270 nan 0.000 0.423 112 F N 2.071 122.069 119.950 0.080 0.000 2.095 112 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 112 F C 2.316 178.149 175.800 0.056 0.000 1.104 112 F CA 1.661 59.706 58.000 0.076 0.000 1.232 112 F CB -0.147 38.900 39.000 0.079 0.000 0.987 112 F HN -0.119 nan 8.300 nan 0.000 0.475 113 K N 0.208 120.586 120.400 -0.037 0.000 2.063 113 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 113 K C 1.715 178.214 176.600 -0.169 0.000 1.048 113 K CA 2.060 58.263 56.287 -0.140 0.000 0.928 113 K CB -0.486 32.044 32.500 0.051 0.000 0.713 113 K HN 0.280 nan 8.250 nan 0.000 0.442 114 D N 0.727 121.078 120.400 -0.081 0.000 2.144 114 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 114 D C 1.881 178.125 176.300 -0.095 0.000 0.978 114 D CA 1.235 55.199 54.000 -0.061 0.000 0.833 114 D CB -0.007 40.788 40.800 -0.010 0.000 0.961 114 D HN 0.273 nan 8.370 nan 0.000 0.470 115 K N 1.374 121.698 120.400 -0.126 0.000 2.103 115 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 115 K C 1.735 178.213 176.600 -0.203 0.000 1.052 115 K CA 1.442 57.658 56.287 -0.119 0.000 0.945 115 K CB -0.415 32.044 32.500 -0.068 0.000 0.722 115 K HN -0.055 nan 8.250 nan 0.000 0.443 116 A N 0.675 123.262 122.820 -0.388 0.000 2.216 116 A HA -0.044 4.275 4.320 -0.000 0.000 0.214 116 A C 1.749 179.196 177.584 -0.229 0.000 1.160 116 A CA 1.282 53.065 52.037 -0.423 0.000 0.725 116 A CB -0.740 17.776 19.000 -0.806 0.000 0.784 116 A HN 0.538 nan 8.150 nan 0.000 0.472 117 S N -0.999 114.601 115.700 -0.167 0.000 2.614 117 S HA 0.289 4.759 4.470 -0.000 0.000 0.230 117 S C 0.297 174.853 174.600 -0.073 0.000 0.952 117 S CA -0.471 57.669 58.200 -0.100 0.000 0.949 117 S CB -0.088 63.068 63.200 -0.073 0.000 0.786 117 S HN 0.486 nan 8.310 nan 0.000 0.478 118 K N 1.497 121.848 120.400 -0.081 0.000 2.328 118 K HA 0.279 4.598 4.320 -0.000 0.000 0.246 118 K C -0.208 176.355 176.600 -0.061 0.000 0.955 118 K CA -0.770 55.483 56.287 -0.056 0.000 0.817 118 K CB 1.302 33.776 32.500 -0.043 0.000 1.208 118 K HN 0.286 nan 8.250 nan 0.000 0.432 119 Q N 1.330 121.103 119.800 -0.045 0.000 2.903 119 Q HA 0.072 4.411 4.340 -0.000 0.000 0.295 119 Q C -0.846 175.123 176.000 -0.053 0.000 1.157 119 Q CA 0.477 56.251 55.803 -0.049 0.000 0.930 119 Q CB -0.259 28.459 28.738 -0.035 0.000 1.571 119 Q HN 0.380 nan 8.270 nan 0.000 0.440 120 E N 0.544 120.704 120.200 -0.067 0.000 2.235 120 E HA 0.301 4.651 4.350 -0.000 0.000 0.265 120 E C -0.745 175.770 176.600 -0.141 0.000 0.940 120 E CA -1.043 55.317 56.400 -0.066 0.000 0.819 120 E CB 1.516 31.200 29.700 -0.027 0.000 1.206 120 E HN 0.173 nan 8.360 nan 0.000 0.409 121 T N 1.096 115.524 114.554 -0.210 0.000 2.853 121 T HA 0.048 4.397 4.350 -0.000 0.000 0.298 121 T C -0.181 174.209 174.700 -0.517 0.000 0.978 121 T CA -0.197 61.607 62.100 -0.492 0.000 1.152 121 T CB 0.456 68.777 68.868 -0.912 0.000 0.914 121 T HN 0.207 nan 8.240 nan 0.000 0.539 122 V N 6.563 126.245 119.914 -0.387 0.000 2.299 122 V HA 0.347 4.467 4.120 -0.000 0.000 0.255 122 V C -0.664 175.368 176.094 -0.104 0.000 1.100 122 V CA -1.030 61.175 62.300 -0.158 0.000 0.938 122 V CB -0.771 31.026 31.823 -0.043 0.000 1.139 122 V HN 0.815 nan 8.190 nan 0.000 0.490 123 W N 3.770 125.143 121.300 0.121 0.000 2.170 123 W HA 0.302 4.961 4.660 -0.001 0.000 0.336 123 W C 1.735 178.339 176.519 0.142 0.000 1.283 123 W CA -0.162 57.250 57.345 0.111 0.000 1.224 123 W CB 0.731 30.240 29.460 0.082 0.000 1.132 123 W HN 0.518 nan 8.180 nan 0.000 0.571 124 S N 1.739 117.659 115.700 0.367 0.000 2.442 124 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 124 S C 2.058 176.789 174.600 0.218 0.000 1.007 124 S CA 1.285 59.622 58.200 0.229 0.000 0.965 124 S CB -0.525 62.780 63.200 0.175 0.000 0.773 124 S HN 0.838 nan 8.310 nan 0.000 0.504 125 G N 2.350 111.303 108.800 0.255 0.000 2.440 125 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.218 125 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.218 125 G C 1.207 176.252 174.900 0.242 0.000 1.154 125 G CA 0.659 45.877 45.100 0.197 0.000 0.767 125 G HN 0.346 nan 8.290 nan 0.000 0.552 126 L N 0.154 121.559 121.223 0.302 0.000 2.017 126 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 126 L C 2.762 179.838 176.870 0.344 0.000 1.073 126 L CA 1.166 56.208 54.840 0.337 0.000 0.745 126 L CB -1.533 40.771 42.059 0.407 0.000 0.894 126 L HN 0.264 nan 8.230 nan 0.000 0.432 127 L N -0.758 120.611 121.223 0.244 0.000 2.017 127 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 127 L C 2.270 179.121 176.870 -0.032 0.000 1.073 127 L CA 1.700 56.455 54.840 -0.142 0.000 0.745 127 L CB -0.325 41.498 42.059 -0.392 0.000 0.894 127 L HN 0.163 nan 8.230 nan 0.000 0.432 128 M N -1.955 117.686 119.600 0.068 0.000 2.595 128 M HA -0.076 4.404 4.480 -0.000 0.000 0.248 128 M C 1.968 178.352 176.300 0.141 0.000 1.119 128 M CA 0.650 56.000 55.300 0.084 0.000 1.079 128 M CB -1.392 31.265 32.600 0.094 0.000 1.472 128 M HN 0.330 nan 8.290 nan 0.000 0.501 129 Y N 2.468 122.808 120.300 0.066 0.000 2.151 129 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 129 Y C -0.743 175.183 175.900 0.043 0.000 1.166 129 Y CA 1.886 60.026 58.100 0.068 0.000 1.163 129 Y CB -1.637 36.879 38.460 0.093 0.000 0.974 129 Y HN 0.176 nan 8.280 nan 0.000 0.511 130 P HA -0.175 nan 4.420 nan 0.000 0.218 130 P C 1.891 179.144 177.300 -0.078 0.000 1.148 130 P CA 1.882 64.925 63.100 -0.095 0.000 0.822 130 P CB -0.013 31.703 31.700 0.026 0.000 0.784 131 V N -0.671 119.229 119.914 -0.022 0.000 2.427 131 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 131 V C 2.322 178.441 176.094 0.043 0.000 1.051 131 V CA 1.344 63.667 62.300 0.038 0.000 1.048 131 V CB -1.164 30.697 31.823 0.062 0.000 0.666 131 V HN 0.067 nan 8.190 nan 0.000 0.456 132 L N 0.115 121.319 121.223 -0.031 0.000 2.017 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 132 L C 2.516 179.348 176.870 -0.064 0.000 1.073 132 L CA 1.983 56.816 54.840 -0.012 0.000 0.745 132 L CB -0.689 41.362 42.059 -0.014 0.000 0.894 132 L HN 0.339 nan 8.230 nan 0.000 0.432 133 Q N -0.891 118.740 119.800 -0.281 0.000 2.084 133 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 133 Q C 2.250 178.233 176.000 -0.029 0.000 0.978 133 Q CA 1.584 57.256 55.803 -0.218 0.000 0.844 133 Q CB -0.394 28.157 28.738 -0.313 0.000 0.898 133 Q HN 0.694 nan 8.270 nan 0.000 0.426 134 A N 1.057 123.888 122.820 0.018 0.000 1.933 134 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 134 A C 2.258 179.945 177.584 0.170 0.000 1.175 134 A CA 1.633 53.713 52.037 0.071 0.000 0.628 134 A CB -0.657 18.373 19.000 0.051 0.000 0.814 134 A HN 0.402 nan 8.150 nan 0.000 0.444 135 A N -0.668 122.242 122.820 0.150 0.000 1.968 135 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 135 A C 1.845 179.370 177.584 -0.098 0.000 1.169 135 A CA 1.782 53.762 52.037 -0.094 0.000 0.638 135 A CB -0.454 18.420 19.000 -0.211 0.000 0.812 135 A HN 0.437 nan 8.150 nan 0.000 0.446 136 D N 0.089 120.461 120.400 -0.047 0.000 2.117 136 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 136 D C 1.811 178.108 176.300 -0.004 0.000 0.982 136 D CA 1.073 54.996 54.000 -0.127 0.000 0.828 136 D CB -0.161 40.553 40.800 -0.143 0.000 0.967 136 D HN 0.479 nan 8.370 nan 0.000 0.464 137 I N 0.011 120.589 120.570 0.014 0.000 2.202 137 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 137 I C 2.201 178.320 176.117 0.003 0.000 1.091 137 I CA 0.735 62.056 61.300 0.035 0.000 1.368 137 I CB -0.123 37.874 38.000 -0.005 0.000 1.058 137 I HN 0.031 nan 8.210 nan 0.000 0.410 138 L N -0.169 121.013 121.223 -0.069 0.000 2.240 138 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 138 L C 2.473 179.336 176.870 -0.013 0.000 1.106 138 L CA 0.554 55.323 54.840 -0.118 0.000 0.793 138 L CB -0.316 41.436 42.059 -0.513 0.000 0.927 138 L HN 0.202 nan 8.230 nan 0.000 0.446 139 I N -0.641 119.816 120.570 -0.188 0.000 2.454 139 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 139 I C 1.569 177.522 176.117 -0.274 0.000 1.156 139 I CA 1.749 62.889 61.300 -0.265 0.000 1.433 139 I CB -0.020 37.665 38.000 -0.525 0.000 1.082 139 I HN 0.166 nan 8.210 nan 0.000 0.432 140 Y N -0.379 119.963 120.300 0.070 0.000 2.485 140 Y HA 0.233 4.783 4.550 -0.000 0.000 0.260 140 Y C 0.998 176.861 175.900 -0.062 0.000 1.173 140 Y CA -0.655 57.457 58.100 0.020 0.000 1.252 140 Y CB 0.164 38.650 38.460 0.043 0.000 1.123 140 Y HN -0.112 nan 8.280 nan 0.000 0.524 141 K N 0.421 120.888 120.400 0.111 0.000 3.035 141 K HA -0.219 4.101 4.320 -0.000 0.000 0.262 141 K C 0.012 176.613 176.600 0.001 0.000 1.024 141 K CA 0.563 56.904 56.287 0.090 0.000 0.748 141 K CB -1.427 31.105 32.500 0.054 0.000 1.247 141 K HN 0.400 nan 8.250 nan 0.000 0.482 142 A N 0.920 123.731 122.820 -0.015 0.000 2.425 142 A HA 0.281 4.601 4.320 -0.000 0.000 0.249 142 A C 0.952 178.503 177.584 -0.055 0.000 1.084 142 A CA 0.341 52.326 52.037 -0.087 0.000 0.781 142 A CB 0.226 19.176 19.000 -0.082 0.000 1.019 142 A HN 0.429 nan 8.150 nan 0.000 0.490 143 D N -0.152 120.206 120.400 -0.070 0.000 2.398 143 D HA 0.170 4.810 4.640 -0.000 0.000 0.210 143 D C 0.057 176.323 176.300 -0.055 0.000 1.094 143 D CA 0.401 54.372 54.000 -0.048 0.000 0.839 143 D CB 0.395 41.172 40.800 -0.038 0.000 0.963 143 D HN 0.285 nan 8.370 nan 0.000 0.506 144 T N -0.270 114.241 114.554 -0.071 0.000 2.912 144 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 144 T C -1.199 173.457 174.700 -0.074 0.000 1.052 144 T CA -0.707 61.355 62.100 -0.064 0.000 0.996 144 T CB 2.526 71.361 68.868 -0.056 0.000 1.070 144 T HN -0.144 nan 8.240 nan 0.000 0.465 145 V N 4.559 124.438 119.914 -0.059 0.000 2.567 145 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 145 V C -2.468 173.624 176.094 -0.004 0.000 1.047 145 V CA -1.965 60.306 62.300 -0.049 0.000 0.880 145 V CB 1.999 33.783 31.823 -0.065 0.000 1.009 145 V HN 0.696 nan 8.190 nan 0.000 0.429 146 P HA 0.403 nan 4.420 nan 0.000 0.276 146 P C -0.813 176.581 177.300 0.156 0.000 1.235 146 P CA 0.041 63.217 63.100 0.126 0.000 0.772 146 P CB 1.769 33.620 31.700 0.251 0.000 0.871 147 V N 0.106 120.092 119.914 0.120 0.000 3.178 147 V HA 0.840 4.960 4.120 -0.000 0.000 0.302 147 V C 0.114 176.268 176.094 0.099 0.000 1.262 147 V CA -1.024 61.356 62.300 0.134 0.000 1.030 147 V CB 1.435 33.332 31.823 0.123 0.000 1.074 147 V HN 0.625 nan 8.190 nan 0.000 0.438 148 G N 0.786 109.649 108.800 0.105 0.000 2.606 148 G HA2 0.418 4.378 3.960 -0.000 0.000 0.252 148 G HA3 0.418 4.378 3.960 -0.000 0.000 0.252 148 G C 0.548 175.488 174.900 0.067 0.000 1.206 148 G CA 0.264 45.408 45.100 0.074 0.000 0.861 148 G HN 1.166 nan 8.290 nan 0.000 0.561 149 E N -0.193 120.037 120.200 0.050 0.000 2.204 149 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 149 E C 0.585 177.217 176.600 0.054 0.000 0.990 149 E CA 1.256 57.682 56.400 0.043 0.000 0.821 149 E CB -0.054 29.665 29.700 0.032 0.000 0.750 149 E HN 0.521 nan 8.360 nan 0.000 0.477 150 D N 0.680 121.119 120.400 0.065 0.000 2.434 150 D HA -0.022 4.618 4.640 -0.000 0.000 0.232 150 D C 0.431 176.791 176.300 0.101 0.000 1.166 150 D CA -0.029 54.015 54.000 0.073 0.000 0.830 150 D CB 0.086 40.927 40.800 0.068 0.000 0.960 150 D HN 0.272 nan 8.370 nan 0.000 0.497 151 Q N -0.282 119.590 119.800 0.120 0.000 2.055 151 Q HA 0.168 4.507 4.340 -0.000 0.000 0.226 151 Q C 0.924 177.044 176.000 0.200 0.000 0.805 151 Q CA -0.039 55.884 55.803 0.201 0.000 1.072 151 Q CB 1.462 30.339 28.738 0.232 0.000 1.219 151 Q HN 0.059 nan 8.270 nan 0.000 0.451 152 V N 0.633 120.600 119.914 0.088 0.000 2.548 152 V HA -0.224 3.895 4.120 -0.000 0.000 0.249 152 V C 2.257 178.345 176.094 -0.010 0.000 1.055 152 V CA 1.628 63.930 62.300 0.003 0.000 1.065 152 V CB -0.182 31.644 31.823 0.005 0.000 0.681 152 V HN 0.429 nan 8.190 nan 0.000 0.462 153 Q N 0.102 119.940 119.800 0.063 0.000 2.133 153 Q HA -0.286 4.054 4.340 -0.000 0.000 0.208 153 Q C 2.212 178.254 176.000 0.070 0.000 0.991 153 Q CA 2.239 58.082 55.803 0.066 0.000 0.867 153 Q CB -0.372 28.425 28.738 0.097 0.000 0.911 153 Q HN 0.926 nan 8.270 nan 0.000 0.417 154 H N -1.022 118.052 119.070 0.007 0.000 2.495 154 H HA -0.040 4.516 4.556 -0.000 0.000 0.287 154 H C 1.671 176.978 175.328 -0.035 0.000 1.033 154 H CA 0.700 56.738 56.048 -0.016 0.000 1.307 154 H CB 0.028 29.779 29.762 -0.018 0.000 1.401 154 H HN 0.169 nan 8.280 nan 0.000 0.555 155 I N 1.960 122.268 120.570 -0.437 0.000 2.406 155 I HA -0.123 4.047 4.170 -0.000 0.000 0.249 155 I C 2.407 178.426 176.117 -0.164 0.000 1.122 155 I CA 0.759 61.855 61.300 -0.340 0.000 1.431 155 I CB -0.576 37.239 38.000 -0.308 0.000 1.087 155 I HN 0.220 nan 8.210 nan 0.000 0.424 156 E N -0.035 120.099 120.200 -0.110 0.000 2.106 156 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 156 E C 2.136 178.694 176.600 -0.070 0.000 0.984 156 E CA 0.955 57.312 56.400 -0.071 0.000 0.806 156 E CB -0.239 29.436 29.700 -0.042 0.000 0.750 156 E HN 0.286 nan 8.360 nan 0.000 0.458 157 L N 0.883 122.072 121.223 -0.056 0.000 2.046 157 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 157 L C 2.159 178.961 176.870 -0.112 0.000 1.077 157 L CA 1.866 56.669 54.840 -0.062 0.000 0.747 157 L CB -0.648 41.396 42.059 -0.024 0.000 0.896 157 L HN 0.031 nan 8.230 nan 0.000 0.432 158 T N -0.299 114.183 114.554 -0.120 0.000 2.720 158 T HA -0.190 4.159 4.350 -0.000 0.000 0.268 158 T C 1.983 176.571 174.700 -0.186 0.000 1.037 158 T CA 1.748 63.745 62.100 -0.171 0.000 1.144 158 T CB -0.252 68.533 68.868 -0.138 0.000 0.864 158 T HN 0.385 nan 8.240 nan 0.000 0.444 159 R N 0.818 121.240 120.500 -0.131 0.000 2.075 159 R HA -0.023 4.316 4.340 -0.000 0.000 0.232 159 R C 2.568 178.809 176.300 -0.099 0.000 1.126 159 R CA 1.208 57.248 56.100 -0.101 0.000 0.963 159 R CB -0.216 30.041 30.300 -0.072 0.000 0.858 159 R HN 0.523 nan 8.270 nan 0.000 0.435 160 E N 0.724 120.863 120.200 -0.101 0.000 2.085 160 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 160 E C 1.978 178.507 176.600 -0.119 0.000 0.994 160 E CA 1.189 57.534 56.400 -0.092 0.000 0.801 160 E CB -0.085 29.567 29.700 -0.081 0.000 0.743 160 E HN 0.315 nan 8.360 nan 0.000 0.453 161 I N 0.646 121.095 120.570 -0.202 0.000 2.315 161 I HA -0.247 3.922 4.170 -0.000 0.000 0.248 161 I C 2.454 178.408 176.117 -0.273 0.000 1.117 161 I CA 0.759 61.867 61.300 -0.321 0.000 1.404 161 I CB -0.247 37.380 38.000 -0.622 0.000 1.071 161 I HN 0.109 nan 8.210 nan 0.000 0.419 162 A N 0.949 123.632 122.820 -0.229 0.000 1.873 162 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 162 A C 2.411 180.063 177.584 0.112 0.000 1.186 162 A CA 1.301 53.307 52.037 -0.051 0.000 0.616 162 A CB -0.507 18.471 19.000 -0.036 0.000 0.823 162 A HN 0.280 nan 8.150 nan 0.000 0.442 163 R N -1.002 119.521 120.500 0.038 0.000 2.073 163 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 163 R C 2.530 178.879 176.300 0.083 0.000 1.134 163 R CA 1.611 57.745 56.100 0.056 0.000 0.952 163 R CB -0.340 29.958 30.300 -0.002 0.000 0.850 163 R HN 0.557 nan 8.270 nan 0.000 0.433 164 R N 0.038 120.565 120.500 0.046 0.000 2.081 164 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 164 R C 2.091 178.441 176.300 0.083 0.000 1.131 164 R CA 1.536 57.662 56.100 0.042 0.000 0.960 164 R CB -0.288 30.010 30.300 -0.004 0.000 0.856 164 R HN 0.158 nan 8.270 nan 0.000 0.436 165 F N 1.550 121.538 119.950 0.063 0.000 2.084 165 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 165 F C 1.882 177.809 175.800 0.210 0.000 1.111 165 F CA 1.607 59.753 58.000 0.245 0.000 1.224 165 F CB -0.212 39.036 39.000 0.414 0.000 0.991 165 F HN 0.075 nan 8.300 nan 0.000 0.471 166 N N -0.297 118.680 118.700 0.463 0.000 2.104 166 N HA -0.267 4.472 4.740 -0.000 0.000 0.190 166 N C 1.760 177.334 175.510 0.107 0.000 1.024 166 N CA 1.803 55.033 53.050 0.301 0.000 0.853 166 N CB -0.917 37.716 38.487 0.243 0.000 1.008 166 N HN 0.485 nan 8.380 nan 0.000 0.424 167 H N 0.588 119.636 119.070 -0.037 0.000 2.357 167 H HA 0.123 4.679 4.556 -0.000 0.000 0.301 167 H C 1.941 177.128 175.328 -0.235 0.000 1.082 167 H CA 1.271 57.254 56.048 -0.110 0.000 1.342 167 H CB -0.262 29.439 29.762 -0.102 0.000 1.389 167 H HN 0.106 nan 8.280 nan 0.000 0.511 168 L N -1.305 119.577 121.223 -0.568 0.000 2.240 168 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 168 L C 1.014 177.229 176.870 -1.091 0.000 1.106 168 L CA 0.851 55.093 54.840 -0.998 0.000 0.793 168 L CB -0.034 41.195 42.059 -1.385 0.000 0.927 168 L HN 0.257 nan 8.230 nan 0.000 0.446 169 F N -0.798 118.927 119.950 -0.375 0.000 2.798 169 F HA 0.498 5.025 4.527 -0.001 0.000 0.328 169 F C 0.923 176.619 175.800 -0.173 0.000 1.098 169 F CA -0.099 57.696 58.000 -0.341 0.000 1.172 169 F CB 0.855 39.491 39.000 -0.607 0.000 1.072 169 F HN -0.028 nan 8.300 nan 0.000 0.555 170 G N 1.599 110.405 108.800 0.010 0.000 2.742 170 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 170 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 170 G C -0.836 174.134 174.900 0.117 0.000 1.220 170 G CA -1.175 43.955 45.100 0.050 0.000 0.783 170 G HN 0.186 nan 8.290 nan 0.000 0.646 171 E N 0.502 120.754 120.200 0.086 0.000 2.729 171 E HA 0.289 4.638 4.350 -0.000 0.000 0.246 171 E C 1.022 177.669 176.600 0.078 0.000 0.984 171 E CA 1.184 57.643 56.400 0.098 0.000 0.951 171 E CB 0.224 29.959 29.700 0.057 0.000 0.914 171 E HN 0.505 nan 8.360 nan 0.000 0.509 172 T N 4.323 118.929 114.554 0.087 0.000 3.177 172 T HA 0.149 4.499 4.350 -0.000 0.000 0.262 172 T C -0.430 174.061 174.700 -0.349 0.000 0.959 172 T CA -0.158 61.839 62.100 -0.171 0.000 0.996 172 T CB 0.216 68.915 68.868 -0.283 0.000 1.185 172 T HN 0.312 nan 8.240 nan 0.000 0.486 173 F N 2.795 122.777 119.950 0.053 0.000 2.522 173 F HA 0.564 5.091 4.527 -0.000 0.000 0.324 173 F C -2.307 173.496 175.800 0.004 0.000 1.077 173 F CA -2.490 55.508 58.000 -0.004 0.000 0.944 173 F CB 1.482 40.455 39.000 -0.044 0.000 1.175 173 F HN -0.141 nan 8.300 nan 0.000 0.468 174 P HA 0.163 nan 4.420 nan 0.000 0.278 174 P C -1.341 176.001 177.300 0.069 0.000 1.258 174 P CA -0.485 62.672 63.100 0.093 0.000 0.811 174 P CB 1.041 32.774 31.700 0.055 0.000 1.063 175 E N 2.162 122.379 120.200 0.028 0.000 2.014 175 E HA 0.240 4.590 4.350 -0.000 0.000 0.275 175 E C -1.850 174.734 176.600 -0.026 0.000 0.997 175 E CA -1.966 54.429 56.400 -0.007 0.000 0.804 175 E CB 0.436 30.131 29.700 -0.009 0.000 1.090 175 E HN 0.371 nan 8.360 nan 0.000 0.401 176 P HA -0.065 nan 4.420 nan 0.000 0.269 176 P C -0.695 176.568 177.300 -0.062 0.000 1.209 176 P CA 0.136 63.203 63.100 -0.055 0.000 0.776 176 P CB 0.882 32.539 31.700 -0.071 0.000 0.876 177 Q N 0.388 120.154 119.800 -0.056 0.000 2.342 177 Q HA 0.598 4.938 4.340 -0.000 0.000 0.267 177 Q C -0.359 175.606 176.000 -0.058 0.000 1.038 177 Q CA -0.959 54.812 55.803 -0.053 0.000 0.832 177 Q CB 2.180 30.896 28.738 -0.036 0.000 1.323 177 Q HN 0.545 nan 8.270 nan 0.000 0.448 178 A N 1.962 124.747 122.820 -0.060 0.000 2.425 178 A HA 0.392 4.712 4.320 -0.000 0.000 0.249 178 A C -0.937 176.633 177.584 -0.023 0.000 1.084 178 A CA -0.233 51.773 52.037 -0.053 0.000 0.781 178 A CB 0.209 19.176 19.000 -0.055 0.000 1.019 178 A HN 0.537 nan 8.150 nan 0.000 0.490 179 L N 3.828 125.048 121.223 -0.005 0.000 2.318 179 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 179 L C -0.559 176.326 176.870 0.026 0.000 1.008 179 L CA -0.077 54.770 54.840 0.011 0.000 0.846 179 L CB 0.513 42.585 42.059 0.021 0.000 1.220 179 L HN 0.683 nan 8.230 nan 0.000 0.423 180 L N 3.518 124.751 121.223 0.017 0.000 2.479 180 L HA 0.447 4.787 4.340 -0.000 0.000 0.249 180 L C 0.285 177.163 176.870 0.015 0.000 1.178 180 L CA -0.496 54.356 54.840 0.019 0.000 0.811 180 L CB 0.583 42.649 42.059 0.011 0.000 1.187 180 L HN 0.680 nan 8.230 nan 0.000 0.480 181 N N -0.037 118.666 118.700 0.005 0.000 2.703 181 N HA 0.191 4.931 4.740 -0.000 0.000 0.283 181 N C -1.770 173.727 175.510 -0.021 0.000 1.851 181 N CA -1.303 51.739 53.050 -0.013 0.000 0.826 181 N CB 0.538 39.008 38.487 -0.029 0.000 1.239 181 N HN 0.218 nan 8.380 nan 0.000 0.495 182 P HA -0.111 nan 4.420 nan 0.000 0.216 182 P C 0.717 178.005 177.300 -0.020 0.000 1.150 182 P CA 0.990 64.083 63.100 -0.012 0.000 0.837 182 P CB 0.570 32.267 31.700 -0.006 0.000 0.786 183 E N 0.091 120.275 120.200 -0.027 0.000 2.472 183 E HA 0.068 4.418 4.350 -0.000 0.000 0.200 183 E C 0.947 177.513 176.600 -0.057 0.000 1.046 183 E CA 0.094 56.473 56.400 -0.035 0.000 0.871 183 E CB -0.492 29.187 29.700 -0.034 0.000 0.806 183 E HN 0.262 nan 8.360 nan 0.000 0.533 184 A N 2.146 124.924 122.820 -0.069 0.000 2.388 184 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 184 A C -2.261 175.267 177.584 -0.093 0.000 1.095 184 A CA -1.161 50.812 52.037 -0.107 0.000 0.791 184 A CB 0.120 19.048 19.000 -0.119 0.000 1.029 184 A HN -0.113 nan 8.150 nan 0.000 0.489 185 P HA 0.282 nan 4.420 nan 0.000 0.275 185 P C -0.749 176.514 177.300 -0.063 0.000 1.227 185 P CA -0.277 62.760 63.100 -0.104 0.000 0.781 185 P CB 0.521 32.050 31.700 -0.284 0.000 0.906 186 R N 2.309 122.825 120.500 0.026 0.000 2.287 186 R HA 0.254 4.594 4.340 -0.000 0.000 0.327 186 R C -0.767 175.603 176.300 0.116 0.000 1.109 186 R CA -0.738 55.390 56.100 0.047 0.000 1.013 186 R CB -0.429 29.901 30.300 0.051 0.000 1.126 186 R HN 0.255 nan 8.270 nan 0.000 0.503 187 V N 6.039 126.014 119.914 0.102 0.000 2.446 187 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 187 V C -1.488 174.735 176.094 0.215 0.000 1.030 187 V CA -1.161 61.271 62.300 0.220 0.000 1.033 187 V CB 0.544 32.437 31.823 0.116 0.000 0.993 187 V HN 0.473 nan 8.190 nan 0.000 0.477 188 P HA 0.212 nan 4.420 nan 0.000 0.275 188 P C 0.288 177.737 177.300 0.248 0.000 1.228 188 P CA 0.067 63.292 63.100 0.209 0.000 0.786 188 P CB 1.112 32.900 31.700 0.148 0.000 0.927 189 G N 1.935 110.816 108.800 0.134 0.000 2.634 189 G HA2 0.208 4.167 3.960 -0.000 0.000 0.255 189 G HA3 0.208 4.167 3.960 -0.000 0.000 0.255 189 G C 1.324 176.312 174.900 0.148 0.000 1.205 189 G CA -0.783 44.387 45.100 0.117 0.000 0.884 189 G HN 0.620 nan 8.290 nan 0.000 0.549 190 I N -2.254 118.402 120.570 0.144 0.000 2.567 190 I HA -0.056 4.114 4.170 -0.000 0.000 0.257 190 I C 0.868 177.017 176.117 0.052 0.000 1.184 190 I CA 1.330 62.706 61.300 0.128 0.000 1.451 190 I CB -0.083 37.987 38.000 0.116 0.000 1.089 190 I HN 0.134 nan 8.210 nan 0.000 0.441 191 D N 1.672 122.096 120.400 0.039 0.000 2.349 191 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 191 D C 1.807 178.113 176.300 0.010 0.000 1.029 191 D CA 1.085 55.098 54.000 0.022 0.000 0.879 191 D CB 0.260 41.072 40.800 0.020 0.000 0.906 191 D HN 0.624 nan 8.370 nan 0.000 0.528 192 G N 0.975 109.779 108.800 0.007 0.000 2.168 192 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.257 192 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.257 192 G C 0.890 175.792 174.900 0.003 0.000 0.997 192 G CA 1.086 46.178 45.100 -0.012 0.000 0.708 192 G HN 0.352 nan 8.290 nan 0.000 0.520 193 K N 0.217 120.627 120.400 0.016 0.000 3.860 193 K HA 0.724 5.044 4.320 -0.000 0.000 0.165 193 K C 1.605 178.220 176.600 0.025 0.000 1.146 193 K CA 0.017 56.315 56.287 0.018 0.000 1.673 193 K CB 0.010 32.520 32.500 0.017 0.000 2.306 193 K HN 0.515 nan 8.250 nan 0.000 0.504 194 A N 1.875 124.711 122.820 0.027 0.000 2.346 194 A HA 0.178 4.497 4.320 -0.000 0.000 0.252 194 A C -0.539 177.068 177.584 0.038 0.000 1.089 194 A CA -0.284 51.772 52.037 0.031 0.000 0.797 194 A CB -0.142 18.875 19.000 0.028 0.000 1.047 194 A HN 0.476 nan 8.150 nan 0.000 0.494 195 K N 0.576 121.002 120.400 0.043 0.000 2.552 195 K HA 0.064 4.383 4.320 -0.000 0.000 0.276 195 K C 0.172 176.788 176.600 0.026 0.000 0.960 195 K CA 0.387 56.704 56.287 0.050 0.000 0.961 195 K CB 0.023 32.554 32.500 0.051 0.000 0.902 195 K HN 0.626 nan 8.250 nan 0.000 0.515 196 M N 2.325 121.928 119.600 0.005 0.000 2.268 196 M HA -0.002 4.478 4.480 -0.000 0.000 0.349 196 M C -0.737 175.471 176.300 -0.155 0.000 1.485 196 M CA 0.715 55.947 55.300 -0.114 0.000 1.094 196 M CB 0.361 32.836 32.600 -0.209 0.000 1.843 196 M HN 0.799 nan 8.290 nan 0.000 0.460 197 S N 3.037 118.666 115.700 -0.118 0.000 2.548 197 S HA 0.441 4.911 4.470 -0.000 0.000 0.286 197 S C 0.317 174.950 174.600 0.055 0.000 1.098 197 S CA -0.912 57.302 58.200 0.023 0.000 0.930 197 S CB 1.547 64.778 63.200 0.050 0.000 1.070 197 S HN 0.810 nan 8.310 nan 0.000 0.480 198 K N 1.741 122.271 120.400 0.216 0.000 2.147 198 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 198 K C 2.154 178.817 176.600 0.105 0.000 1.049 198 K CA 1.883 58.292 56.287 0.203 0.000 0.936 198 K CB -0.573 32.039 32.500 0.188 0.000 0.722 198 K HN 0.598 nan 8.250 nan 0.000 0.446 199 S N 1.138 116.889 115.700 0.085 0.000 2.371 199 S HA -0.028 4.441 4.470 -0.000 0.000 0.224 199 S C 1.821 176.447 174.600 0.043 0.000 1.029 199 S CA 0.664 58.900 58.200 0.059 0.000 0.978 199 S CB -0.624 62.609 63.200 0.056 0.000 0.833 199 S HN 0.187 nan 8.310 nan 0.000 0.466 200 L N 1.705 122.950 121.223 0.037 0.000 2.633 200 L HA 0.133 4.472 4.340 -0.000 0.000 0.235 200 L C 1.992 178.874 176.870 0.021 0.000 1.163 200 L CA 0.477 55.333 54.840 0.025 0.000 0.859 200 L CB -1.585 40.485 42.059 0.020 0.000 0.973 200 L HN 0.658 nan 8.230 nan 0.000 0.451 201 G N 1.679 110.495 108.800 0.026 0.000 2.244 201 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.274 201 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.274 201 G C 0.394 175.303 174.900 0.014 0.000 1.002 201 G CA 0.794 45.908 45.100 0.023 0.000 0.740 201 G HN 0.697 nan 8.290 nan 0.000 0.516 202 N N 0.517 119.219 118.700 0.003 0.000 2.994 202 N HA 0.295 5.034 4.740 -0.000 0.000 0.306 202 N C 0.336 175.838 175.510 -0.014 0.000 1.348 202 N CA 0.518 53.572 53.050 0.006 0.000 1.109 202 N CB -0.065 38.429 38.487 0.012 0.000 1.415 202 N HN 0.623 nan 8.380 nan 0.000 0.529 203 T N -2.584 111.961 114.554 -0.016 0.000 2.910 203 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 203 T C -0.226 174.485 174.700 0.018 0.000 1.050 203 T CA -0.916 61.159 62.100 -0.042 0.000 1.011 203 T CB 1.465 70.306 68.868 -0.044 0.000 1.195 203 T HN 0.105 nan 8.240 nan 0.000 0.540 204 I N 1.394 121.975 120.570 0.019 0.000 2.448 204 I HA 0.449 4.619 4.170 -0.000 0.000 0.281 204 I C 0.845 176.991 176.117 0.048 0.000 1.027 204 I CA -0.947 60.368 61.300 0.025 0.000 1.111 204 I CB 1.340 39.328 38.000 -0.021 0.000 1.236 204 I HN 0.980 nan 8.210 nan 0.000 0.452 205 G N 5.286 114.115 108.800 0.048 0.000 2.503 205 G HA2 0.373 4.333 3.960 -0.000 0.000 0.257 205 G HA3 0.373 4.333 3.960 -0.000 0.000 0.257 205 G C 0.874 175.761 174.900 -0.021 0.000 1.214 205 G CA -0.499 44.625 45.100 0.041 0.000 0.839 205 G HN 0.657 nan 8.290 nan 0.000 0.559 206 L N 0.698 121.889 121.223 -0.054 0.000 2.201 206 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 206 L C 1.915 178.718 176.870 -0.111 0.000 1.105 206 L CA 0.845 55.607 54.840 -0.130 0.000 0.775 206 L CB -0.306 41.641 42.059 -0.188 0.000 0.913 206 L HN 0.426 nan 8.230 nan 0.000 0.440 207 L N -0.911 120.271 121.223 -0.067 0.000 2.808 207 L HA 0.199 4.539 4.340 -0.000 0.000 0.246 207 L C 0.855 177.710 176.870 -0.024 0.000 1.153 207 L CA -0.261 54.548 54.840 -0.051 0.000 0.956 207 L CB 0.161 42.195 42.059 -0.041 0.000 1.270 207 L HN 0.173 nan 8.230 nan 0.000 0.528 208 E N 2.447 122.639 120.200 -0.013 0.000 2.442 208 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 208 E C -2.104 174.509 176.600 0.021 0.000 1.004 208 E CA -1.519 54.888 56.400 0.012 0.000 0.928 208 E CB 0.680 30.395 29.700 0.024 0.000 0.937 208 E HN -0.055 nan 8.360 nan 0.000 0.446 209 P HA -0.063 nan 4.420 nan 0.000 0.265 209 P C 0.024 177.375 177.300 0.084 0.000 1.193 209 P CA 0.272 63.400 63.100 0.046 0.000 0.765 209 P CB 0.678 32.404 31.700 0.044 0.000 0.823 210 E N 2.360 122.616 120.200 0.094 0.000 2.086 210 E HA -0.342 4.008 4.350 -0.000 0.000 0.200 210 E C 1.493 178.246 176.600 0.256 0.000 1.012 210 E CA 1.548 58.056 56.400 0.181 0.000 0.812 210 E CB -0.011 29.779 29.700 0.150 0.000 0.743 210 E HN 0.411 nan 8.360 nan 0.000 0.453 211 E N 0.070 120.373 120.200 0.172 0.000 2.204 211 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 211 E C 1.819 178.526 176.600 0.179 0.000 0.990 211 E CA 1.320 57.826 56.400 0.177 0.000 0.821 211 E CB -0.279 29.490 29.700 0.116 0.000 0.750 211 E HN 0.142 nan 8.360 nan 0.000 0.477 212 S N -1.120 114.664 115.700 0.139 0.000 2.406 212 S HA 0.086 4.555 4.470 -0.000 0.000 0.224 212 S C 1.857 176.533 174.600 0.126 0.000 1.030 212 S CA 0.522 58.781 58.200 0.098 0.000 0.958 212 S CB -0.192 63.046 63.200 0.063 0.000 0.811 212 S HN 0.353 nan 8.310 nan 0.000 0.489 213 I N 0.703 121.389 120.570 0.192 0.000 2.394 213 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 213 I C 2.192 178.510 176.117 0.336 0.000 1.136 213 I CA 1.022 62.463 61.300 0.234 0.000 1.425 213 I CB -0.267 37.882 38.000 0.249 0.000 1.079 213 I HN 0.564 nan 8.210 nan 0.000 0.425 214 W N 1.680 123.030 121.300 0.083 0.000 2.353 214 W HA -0.265 4.395 4.660 -0.000 0.000 0.319 214 W C 2.437 178.916 176.519 -0.067 0.000 1.207 214 W CA 0.864 58.106 57.345 -0.172 0.000 1.291 214 W CB -0.072 29.134 29.460 -0.424 0.000 1.159 214 W HN 0.116 nan 8.180 nan 0.000 0.478 215 Q N 0.797 120.535 119.800 -0.105 0.000 2.152 215 Q HA -0.228 4.111 4.340 -0.000 0.000 0.206 215 Q C 1.938 177.850 176.000 -0.147 0.000 0.985 215 Q CA 1.860 57.529 55.803 -0.224 0.000 0.863 215 Q CB -0.627 28.029 28.738 -0.138 0.000 0.904 215 Q HN 0.481 nan 8.270 nan 0.000 0.422 216 K N -0.168 120.199 120.400 -0.054 0.000 2.097 216 K HA -0.052 4.267 4.320 -0.000 0.000 0.205 216 K C 2.057 178.677 176.600 0.035 0.000 1.050 216 K CA 0.679 56.967 56.287 0.001 0.000 0.938 216 K CB 0.032 32.567 32.500 0.057 0.000 0.718 216 K HN 0.130 nan 8.250 nan 0.000 0.442 217 I N 1.188 121.774 120.570 0.026 0.000 2.252 217 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 217 I C 2.407 178.430 176.117 -0.157 0.000 1.102 217 I CA 1.355 62.672 61.300 0.028 0.000 1.385 217 I CB -1.047 37.056 38.000 0.171 0.000 1.064 217 I HN 0.176 nan 8.210 nan 0.000 0.414 218 Q N 0.877 120.433 119.800 -0.407 0.000 2.152 218 Q HA -0.236 4.103 4.340 -0.000 0.000 0.206 218 Q C 1.730 177.598 176.000 -0.220 0.000 0.985 218 Q CA 1.913 57.425 55.803 -0.485 0.000 0.863 218 Q CB -0.250 28.117 28.738 -0.617 0.000 0.904 218 Q HN 0.570 nan 8.270 nan 0.000 0.422 219 H N -1.191 117.757 119.070 -0.203 0.000 2.529 219 H HA 0.285 4.840 4.556 -0.000 0.000 0.277 219 H C -0.427 174.853 175.328 -0.079 0.000 1.004 219 H CA -0.298 55.680 56.048 -0.117 0.000 1.167 219 H CB 0.068 29.773 29.762 -0.094 0.000 1.445 219 H HN 0.141 nan 8.280 nan 0.000 0.554 220 L N 2.475 123.705 121.223 0.012 0.000 2.578 220 L HA 0.037 4.377 4.340 -0.000 0.000 0.279 220 L C -1.751 175.099 176.870 -0.032 0.000 1.227 220 L CA -1.407 53.420 54.840 -0.021 0.000 0.900 220 L CB 0.177 42.192 42.059 -0.073 0.000 1.144 220 L HN 0.066 nan 8.230 nan 0.000 0.496 221 P HA 0.119 nan 4.420 nan 0.000 0.271 221 P C -1.074 176.216 177.300 -0.017 0.000 1.244 221 P CA -0.123 62.966 63.100 -0.018 0.000 0.793 221 P CB 0.503 32.196 31.700 -0.013 0.000 0.984 222 D N -0.206 120.197 120.400 0.006 0.000 2.301 222 D HA 0.075 4.715 4.640 -0.000 0.000 0.203 222 D C -1.324 175.000 176.300 0.041 0.000 1.300 222 D CA -0.336 53.686 54.000 0.037 0.000 0.899 222 D CB 0.340 41.187 40.800 0.078 0.000 1.597 222 D HN 0.076 nan 8.370 nan 0.000 0.538 223 D N 2.702 123.124 120.400 0.036 0.000 2.362 223 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 223 D C -1.381 174.940 176.300 0.034 0.000 1.132 223 D CA -0.531 53.485 54.000 0.027 0.000 0.907 223 D CB 1.087 41.898 40.800 0.019 0.000 1.195 223 D HN 0.343 nan 8.370 nan 0.000 0.429 239 I N 0.707 121.160 120.570 -0.195 0.000 2.530 239 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 239 I C 2.038 177.836 176.117 -0.531 0.000 1.179 239 I CA 1.256 62.324 61.300 -0.387 0.000 1.440 239 I CB -0.269 37.438 38.000 -0.488 0.000 1.087 239 I HN 0.525 nan 8.210 nan 0.000 0.440 240 L N 0.904 121.923 121.223 -0.341 0.000 2.042 240 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 240 L C 2.027 178.685 176.870 -0.353 0.000 1.076 240 L CA 2.107 56.755 54.840 -0.321 0.000 0.749 240 L CB -0.650 41.261 42.059 -0.246 0.000 0.893 240 L HN 0.201 nan 8.230 nan 0.000 0.432 241 F N -1.522 118.264 119.950 -0.273 0.000 2.743 241 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 241 F C 2.165 177.825 175.800 -0.233 0.000 1.131 241 F CA 0.868 58.726 58.000 -0.236 0.000 1.426 241 F CB -0.367 38.474 39.000 -0.265 0.000 1.116 241 F HN -0.003 nan 8.300 nan 0.000 0.583 242 T N -1.125 113.332 114.554 -0.161 0.000 2.770 242 T HA -0.146 4.204 4.350 -0.000 0.000 0.258 242 T C 1.842 176.201 174.700 -0.569 0.000 1.039 242 T CA 1.215 63.123 62.100 -0.320 0.000 1.143 242 T CB -0.526 68.177 68.868 -0.275 0.000 0.866 242 T HN 0.281 nan 8.240 nan 0.000 0.428 243 Y N 0.729 120.742 120.300 -0.478 0.000 2.128 243 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 243 Y C 2.529 178.356 175.900 -0.121 0.000 1.154 243 Y CA 0.248 58.186 58.100 -0.269 0.000 1.149 243 Y CB -0.340 38.162 38.460 0.071 0.000 0.976 243 Y HN 0.101 nan 8.280 nan 0.000 0.505 244 L N 0.208 121.446 121.223 0.026 0.000 2.081 244 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 244 L C 2.286 179.133 176.870 -0.038 0.000 1.080 244 L CA 1.893 56.715 54.840 -0.030 0.000 0.754 244 L CB -0.712 41.193 42.059 -0.257 0.000 0.893 244 L HN 0.007 nan 8.230 nan 0.000 0.433 245 S N -1.478 114.153 115.700 -0.114 0.000 2.382 245 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 245 S C 1.839 176.412 174.600 -0.044 0.000 1.027 245 S CA 1.512 59.663 58.200 -0.082 0.000 0.991 245 S CB -0.656 62.479 63.200 -0.109 0.000 0.823 245 S HN 0.606 nan 8.310 nan 0.000 0.469 246 Y N -0.239 119.914 120.300 -0.245 0.000 2.224 246 Y HA -0.076 4.474 4.550 -0.000 0.000 0.289 246 Y C 1.320 176.712 175.900 -0.847 0.000 1.146 246 Y CA 0.554 58.265 58.100 -0.648 0.000 1.182 246 Y CB -0.175 37.633 38.460 -1.086 0.000 0.983 246 Y HN 0.258 nan 8.280 nan 0.000 0.524 247 F N -1.158 118.907 119.950 0.192 0.000 2.688 247 F HA 0.514 5.041 4.527 -0.000 0.000 0.310 247 F C 0.479 176.346 175.800 0.111 0.000 1.098 247 F CA -0.355 57.730 58.000 0.142 0.000 1.228 247 F CB 0.570 39.656 39.000 0.143 0.000 1.042 247 F HN -0.190 nan 8.300 nan 0.000 0.557 248 A N 0.950 123.833 122.820 0.104 0.000 2.475 248 A HA 0.712 5.031 4.320 -0.000 0.000 0.301 248 A C -2.607 174.962 177.584 -0.025 0.000 1.059 248 A CA -1.758 50.235 52.037 -0.074 0.000 0.710 248 A CB 0.892 19.604 19.000 -0.481 0.000 1.288 248 A HN -0.118 nan 8.150 nan 0.000 0.408 249 P HA 0.024 nan 4.420 nan 0.000 0.266 249 P C 0.279 177.582 177.300 0.006 0.000 1.193 249 P CA 0.141 63.256 63.100 0.025 0.000 0.770 249 P CB 0.687 32.417 31.700 0.051 0.000 0.836 250 K N 1.619 122.029 120.400 0.015 0.000 2.000 250 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 250 K C 1.532 178.143 176.600 0.019 0.000 1.053 250 K CA 2.229 58.525 56.287 0.015 0.000 0.946 250 K CB -0.674 31.835 32.500 0.016 0.000 0.723 250 K HN 0.400 nan 8.250 nan 0.000 0.446 251 D N 0.826 121.239 120.400 0.021 0.000 2.204 251 D HA -0.222 4.417 4.640 -0.000 0.000 0.189 251 D C 1.736 178.053 176.300 0.027 0.000 1.006 251 D CA 1.317 55.331 54.000 0.024 0.000 0.855 251 D CB -0.375 40.441 40.800 0.027 0.000 0.946 251 D HN 0.053 nan 8.370 nan 0.000 0.448 252 L N 0.210 121.446 121.223 0.021 0.000 2.046 252 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 252 L C 2.062 178.948 176.870 0.026 0.000 1.077 252 L CA 1.395 56.245 54.840 0.017 0.000 0.747 252 L CB -0.519 41.531 42.059 -0.015 0.000 0.896 252 L HN -0.008 nan 8.230 nan 0.000 0.432 253 V N 0.878 120.804 119.914 0.021 0.000 2.358 253 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 253 V C 2.653 178.810 176.094 0.105 0.000 1.047 253 V CA 1.778 64.120 62.300 0.070 0.000 1.035 253 V CB -0.850 31.002 31.823 0.048 0.000 0.658 253 V HN 0.736 nan 8.190 nan 0.000 0.452 254 E N 1.530 121.763 120.200 0.056 0.000 2.077 254 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 254 E C 2.130 178.754 176.600 0.040 0.000 0.989 254 E CA 1.641 58.062 56.400 0.035 0.000 0.800 254 E CB -0.464 29.249 29.700 0.020 0.000 0.746 254 E HN 0.479 nan 8.360 nan 0.000 0.452 255 A N 1.024 123.876 122.820 0.053 0.000 1.898 255 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 255 A C 2.200 179.838 177.584 0.090 0.000 1.181 255 A CA 1.063 53.135 52.037 0.058 0.000 0.620 255 A CB -0.508 18.524 19.000 0.053 0.000 0.819 255 A HN 0.284 nan 8.150 nan 0.000 0.442 256 L N -0.138 121.167 121.223 0.137 0.000 2.093 256 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 256 L C 2.316 179.341 176.870 0.258 0.000 1.085 256 L CA 1.796 56.774 54.840 0.230 0.000 0.755 256 L CB -0.522 41.704 42.059 0.278 0.000 0.904 256 L HN 0.342 nan 8.230 nan 0.000 0.435 257 K N -0.904 119.566 120.400 0.116 0.000 2.001 257 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 257 K C 2.017 178.577 176.600 -0.066 0.000 1.048 257 K CA 1.320 57.484 56.287 -0.204 0.000 0.932 257 K CB -0.111 32.218 32.500 -0.284 0.000 0.715 257 K HN 0.088 nan 8.250 nan 0.000 0.437 258 E N 1.431 121.622 120.200 -0.016 0.000 2.086 258 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 258 E C 1.807 178.422 176.600 0.025 0.000 1.012 258 E CA 1.761 58.160 56.400 -0.001 0.000 0.812 258 E CB -0.102 29.603 29.700 0.009 0.000 0.743 258 E HN 0.150 nan 8.360 nan 0.000 0.453 259 E N -1.188 119.050 120.200 0.063 0.000 2.153 259 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 259 E C 1.822 178.485 176.600 0.104 0.000 0.988 259 E CA 1.037 57.486 56.400 0.080 0.000 0.811 259 E CB -0.511 29.252 29.700 0.106 0.000 0.746 259 E HN 0.487 nan 8.360 nan 0.000 0.466 260 Y N 0.545 120.849 120.300 0.006 0.000 2.293 260 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 260 Y C 1.906 177.780 175.900 -0.043 0.000 1.137 260 Y CA 1.563 59.668 58.100 0.008 0.000 1.202 260 Y CB 0.106 38.533 38.460 -0.055 0.000 0.990 260 Y HN -0.066 nan 8.280 nan 0.000 0.537 261 R N -0.385 120.122 120.500 0.012 0.000 2.148 261 R HA -0.077 4.262 4.340 -0.000 0.000 0.223 261 R C 1.239 177.495 176.300 -0.073 0.000 1.088 261 R CA 1.140 57.210 56.100 -0.049 0.000 0.985 261 R CB -0.020 30.264 30.300 -0.026 0.000 0.880 261 R HN 0.026 nan 8.270 nan 0.000 0.451 262 K N -0.201 120.169 120.400 -0.051 0.000 2.410 262 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 262 K C 0.095 176.660 176.600 -0.058 0.000 1.023 262 K CA 0.422 56.683 56.287 -0.043 0.000 1.149 262 K CB 0.885 33.375 32.500 -0.016 0.000 0.859 262 K HN 0.180 nan 8.250 nan 0.000 0.514 263 A N -0.253 122.503 122.820 -0.107 0.000 2.783 263 A HA -0.221 4.099 4.320 -0.000 0.000 0.292 263 A C 1.300 178.855 177.584 -0.048 0.000 1.495 263 A CA 1.110 53.080 52.037 -0.112 0.000 0.787 263 A CB -2.075 16.869 19.000 -0.095 0.000 1.017 263 A HN 0.481 nan 8.150 nan 0.000 0.516 264 G N -1.082 107.708 108.800 -0.016 0.000 2.564 264 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 264 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 264 G C 0.783 175.710 174.900 0.046 0.000 1.199 264 G CA 0.940 46.051 45.100 0.018 0.000 0.832 264 G HN 1.868 nan 8.290 nan 0.000 0.565 265 V N -0.222 119.743 119.914 0.084 0.000 2.509 265 V HA 0.806 4.926 4.120 -0.000 0.000 0.284 265 V C 0.513 176.701 176.094 0.157 0.000 1.047 265 V CA -0.565 61.814 62.300 0.132 0.000 0.952 265 V CB 0.865 32.794 31.823 0.176 0.000 0.988 265 V HN 0.344 nan 8.190 nan 0.000 0.469 266 G N 2.508 111.401 108.800 0.155 0.000 2.488 266 G HA2 0.443 4.403 3.960 -0.000 0.000 0.318 266 G HA3 0.443 4.403 3.960 -0.000 0.000 0.318 266 G C 0.616 175.666 174.900 0.251 0.000 1.188 266 G CA 0.167 45.366 45.100 0.166 0.000 0.944 266 G HN 0.816 nan 8.290 nan 0.000 0.495 267 T N -0.188 114.527 114.554 0.269 0.000 2.620 267 T HA -0.313 4.037 4.350 -0.000 0.000 0.267 267 T C 1.851 176.654 174.700 0.172 0.000 1.044 267 T CA 2.446 64.699 62.100 0.255 0.000 1.161 267 T CB -0.512 68.478 68.868 0.203 0.000 0.862 267 T HN 0.479 nan 8.240 nan 0.000 0.438 268 Y N 1.493 121.847 120.300 0.089 0.000 2.114 268 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 268 Y C 2.342 178.317 175.900 0.125 0.000 1.165 268 Y CA 1.111 59.266 58.100 0.092 0.000 1.148 268 Y CB -0.631 37.877 38.460 0.079 0.000 0.972 268 Y HN 0.033 nan 8.280 nan 0.000 0.504 269 V N -1.110 118.893 119.914 0.148 0.000 2.343 269 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 269 V C 2.321 178.412 176.094 -0.005 0.000 1.051 269 V CA 1.716 64.062 62.300 0.077 0.000 1.036 269 V CB -0.905 31.006 31.823 0.147 0.000 0.654 269 V HN 0.345 nan 8.190 nan 0.000 0.451 270 V N -0.239 119.677 119.914 0.004 0.000 2.358 270 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 270 V C 2.408 178.436 176.094 -0.109 0.000 1.047 270 V CA 1.921 64.163 62.300 -0.096 0.000 1.035 270 V CB -0.759 30.944 31.823 -0.200 0.000 0.658 270 V HN 0.534 nan 8.190 nan 0.000 0.452 271 K N -0.152 120.197 120.400 -0.084 0.000 2.097 271 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 271 K C 2.388 179.082 176.600 0.156 0.000 1.049 271 K CA 1.180 57.469 56.287 0.004 0.000 0.933 271 K CB -0.206 32.260 32.500 -0.057 0.000 0.717 271 K HN 0.367 nan 8.250 nan 0.000 0.442 272 R N 0.498 121.004 120.500 0.010 0.000 2.090 272 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 272 R C 2.215 178.571 176.300 0.094 0.000 1.110 272 R CA 0.812 56.918 56.100 0.010 0.000 0.973 272 R CB -0.270 29.937 30.300 -0.155 0.000 0.869 272 R HN 0.215 nan 8.270 nan 0.000 0.440 273 I N 1.118 121.726 120.570 0.064 0.000 2.252 273 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 273 I C 2.440 178.656 176.117 0.165 0.000 1.102 273 I CA 0.816 62.188 61.300 0.119 0.000 1.385 273 I CB -0.826 37.194 38.000 0.033 0.000 1.064 273 I HN 0.105 nan 8.210 nan 0.000 0.414 274 L N 0.975 122.256 121.223 0.097 0.000 1.994 274 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 274 L C 2.491 179.477 176.870 0.193 0.000 1.071 274 L CA 1.805 56.723 54.840 0.130 0.000 0.745 274 L CB -1.099 41.021 42.059 0.103 0.000 0.892 274 L HN 0.114 nan 8.230 nan 0.000 0.431 275 F N 0.988 120.987 119.950 0.083 0.000 2.043 275 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 275 F C 2.282 178.055 175.800 -0.045 0.000 1.121 275 F CA 2.274 60.297 58.000 0.038 0.000 1.199 275 F CB -0.742 38.270 39.000 0.019 0.000 0.968 275 F HN 0.247 nan 8.300 nan 0.000 0.478 276 D N -0.758 119.600 120.400 -0.069 0.000 2.133 276 D HA -0.242 4.398 4.640 -0.000 0.000 0.192 276 D C 2.286 178.430 176.300 -0.260 0.000 1.001 276 D CA 1.879 55.743 54.000 -0.226 0.000 0.844 276 D CB -0.816 39.933 40.800 -0.085 0.000 0.944 276 D HN 0.520 nan 8.370 nan 0.000 0.447 277 H N -0.316 118.682 119.070 -0.120 0.000 2.423 277 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 277 H C 2.220 177.461 175.328 -0.146 0.000 1.075 277 H CA 0.472 56.483 56.048 -0.062 0.000 1.342 277 H CB 0.028 29.819 29.762 0.048 0.000 1.395 277 H HN 0.096 nan 8.280 nan 0.000 0.530 278 L N 0.576 121.691 121.223 -0.180 0.000 2.005 278 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 278 L C 2.127 178.708 176.870 -0.482 0.000 1.072 278 L CA 1.384 55.913 54.840 -0.518 0.000 0.744 278 L CB -0.497 41.267 42.059 -0.493 0.000 0.895 278 L HN 0.059 nan 8.230 nan 0.000 0.433 279 M N -0.637 118.649 119.600 -0.523 0.000 2.279 279 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 279 M C 2.150 178.253 176.300 -0.327 0.000 1.062 279 M CA 1.267 56.276 55.300 -0.485 0.000 1.099 279 M CB -1.283 30.910 32.600 -0.678 0.000 1.394 279 M HN 0.352 nan 8.290 nan 0.000 0.426 280 E N 0.374 120.403 120.200 -0.285 0.000 2.216 280 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 280 E C 1.893 178.414 176.600 -0.132 0.000 0.988 280 E CA 1.327 57.608 56.400 -0.198 0.000 0.834 280 E CB -0.089 29.488 29.700 -0.205 0.000 0.772 280 E HN 0.367 nan 8.360 nan 0.000 0.479 281 A N 0.198 122.945 122.820 -0.122 0.000 1.929 281 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 281 A C 2.134 179.653 177.584 -0.108 0.000 1.176 281 A CA 1.101 53.121 52.037 -0.028 0.000 0.628 281 A CB -0.470 18.590 19.000 0.101 0.000 0.816 281 A HN 0.313 nan 8.150 nan 0.000 0.444 282 L N -1.286 119.810 121.223 -0.211 0.000 2.240 282 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 282 L C 2.471 179.231 176.870 -0.185 0.000 1.106 282 L CA 0.815 55.510 54.840 -0.243 0.000 0.793 282 L CB -0.543 41.355 42.059 -0.268 0.000 0.927 282 L HN 0.427 nan 8.230 nan 0.000 0.446 283 R N 1.117 121.519 120.500 -0.163 0.000 2.196 283 R HA -0.245 4.095 4.340 -0.000 0.000 0.244 283 R C -0.447 175.789 176.300 -0.106 0.000 1.121 283 R CA 2.758 58.780 56.100 -0.130 0.000 0.930 283 R CB -1.405 28.823 30.300 -0.120 0.000 0.890 283 R HN 0.226 nan 8.270 nan 0.000 0.435 284 P HA -0.121 nan 4.420 nan 0.000 0.218 284 P C 1.120 178.369 177.300 -0.086 0.000 1.148 284 P CA 1.417 64.473 63.100 -0.073 0.000 0.822 284 P CB -0.065 31.606 31.700 -0.048 0.000 0.784 285 I N -0.864 119.634 120.570 -0.120 0.000 2.252 285 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 285 I C 2.517 178.565 176.117 -0.114 0.000 1.102 285 I CA 1.391 62.609 61.300 -0.136 0.000 1.385 285 I CB -0.450 37.413 38.000 -0.229 0.000 1.064 285 I HN -0.126 nan 8.210 nan 0.000 0.414 286 R N 0.715 121.144 120.500 -0.117 0.000 2.075 286 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 286 R C 2.171 178.427 176.300 -0.073 0.000 1.126 286 R CA 1.339 57.383 56.100 -0.093 0.000 0.963 286 R CB -0.339 29.902 30.300 -0.097 0.000 0.858 286 R HN 0.415 nan 8.270 nan 0.000 0.435 287 E N 0.439 120.595 120.200 -0.074 0.000 2.077 287 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 287 E C 2.161 178.724 176.600 -0.062 0.000 0.989 287 E CA 1.112 57.474 56.400 -0.063 0.000 0.800 287 E CB 0.063 29.726 29.700 -0.062 0.000 0.746 287 E HN 0.235 nan 8.360 nan 0.000 0.452 288 R N 0.166 120.626 120.500 -0.068 0.000 2.073 288 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 288 R C 2.421 178.686 176.300 -0.059 0.000 1.134 288 R CA 1.142 57.200 56.100 -0.069 0.000 0.952 288 R CB -0.405 29.855 30.300 -0.068 0.000 0.850 288 R HN 0.125 nan 8.270 nan 0.000 0.433 289 A N 1.211 123.997 122.820 -0.057 0.000 1.917 289 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 289 A C 2.053 179.621 177.584 -0.026 0.000 1.182 289 A CA 1.859 53.869 52.037 -0.044 0.000 0.633 289 A CB -0.439 18.532 19.000 -0.050 0.000 0.819 289 A HN 0.246 nan 8.150 nan 0.000 0.448 290 E N 0.143 120.325 120.200 -0.031 0.000 2.110 290 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 290 E C 2.038 178.628 176.600 -0.016 0.000 0.988 290 E CA 1.526 57.915 56.400 -0.019 0.000 0.804 290 E CB -0.527 29.157 29.700 -0.026 0.000 0.745 290 E HN 0.480 nan 8.360 nan 0.000 0.458 291 A N 0.159 122.959 122.820 -0.033 0.000 1.898 291 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 291 A C 2.317 179.886 177.584 -0.025 0.000 1.181 291 A CA 1.250 53.262 52.037 -0.042 0.000 0.620 291 A CB -0.613 18.342 19.000 -0.076 0.000 0.819 291 A HN 0.312 nan 8.150 nan 0.000 0.442 292 L N -0.654 120.559 121.223 -0.017 0.000 2.093 292 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 292 L C 2.551 179.473 176.870 0.086 0.000 1.085 292 L CA 1.694 56.555 54.840 0.034 0.000 0.755 292 L CB -0.393 41.681 42.059 0.026 0.000 0.904 292 L HN 0.410 nan 8.230 nan 0.000 0.435 293 K N 0.714 121.153 120.400 0.065 0.000 2.103 293 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 293 K C 2.053 178.702 176.600 0.082 0.000 1.048 293 K CA 1.441 57.785 56.287 0.095 0.000 0.930 293 K CB 0.090 32.626 32.500 0.060 0.000 0.716 293 K HN 0.197 nan 8.250 nan 0.000 0.444 294 K N -0.249 120.180 120.400 0.049 0.000 2.296 294 K HA -0.085 4.234 4.320 -0.000 0.000 0.200 294 K C 0.161 176.790 176.600 0.049 0.000 1.048 294 K CA 0.817 57.126 56.287 0.036 0.000 0.966 294 K CB 0.231 32.739 32.500 0.014 0.000 0.754 294 K HN 0.055 nan 8.250 nan 0.000 0.466 295 D N 0.141 120.584 120.400 0.071 0.000 2.607 295 D HA 0.096 4.736 4.640 -0.000 0.000 0.318 295 D C -1.998 174.403 176.300 0.169 0.000 1.212 295 D CA -2.171 51.885 54.000 0.095 0.000 0.861 295 D CB 0.953 41.794 40.800 0.068 0.000 1.064 295 D HN -0.087 nan 8.370 nan 0.000 0.500 296 P HA -0.052 nan 4.420 nan 0.000 0.230 296 P C 0.548 178.000 177.300 0.253 0.000 1.158 296 P CA 0.464 63.750 63.100 0.310 0.000 0.769 296 P CB 0.660 32.491 31.700 0.218 0.000 0.807 297 D N -0.923 119.574 120.400 0.163 0.000 2.178 297 D HA -0.174 4.465 4.640 -0.000 0.000 0.202 297 D C 1.822 178.202 176.300 0.135 0.000 0.974 297 D CA 0.938 55.011 54.000 0.123 0.000 0.841 297 D CB -0.998 39.855 40.800 0.088 0.000 0.953 297 D HN 0.193 nan 8.370 nan 0.000 0.478 298 Y N 1.259 121.599 120.300 0.067 0.000 2.181 298 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 298 Y C 2.120 178.048 175.900 0.046 0.000 1.146 298 Y CA 1.152 59.278 58.100 0.043 0.000 1.164 298 Y CB -0.253 38.223 38.460 0.026 0.000 0.982 298 Y HN -0.179 nan 8.280 nan 0.000 0.515 299 V N -0.149 119.832 119.914 0.112 0.000 2.307 299 V HA -0.322 3.797 4.120 -0.000 0.000 0.245 299 V C 2.374 178.479 176.094 0.018 0.000 1.045 299 V CA 1.936 64.242 62.300 0.010 0.000 1.024 299 V CB -0.633 31.190 31.823 -0.001 0.000 0.651 299 V HN 0.383 nan 8.190 nan 0.000 0.449 300 M N -0.070 119.623 119.600 0.156 0.000 2.213 300 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 300 M C 1.956 178.274 176.300 0.030 0.000 1.062 300 M CA 1.785 57.166 55.300 0.134 0.000 1.105 300 M CB -1.300 31.388 32.600 0.146 0.000 1.385 300 M HN 0.470 nan 8.290 nan 0.000 0.417 301 D N 0.129 120.507 120.400 -0.036 0.000 2.149 301 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 301 D C 1.924 178.141 176.300 -0.138 0.000 0.972 301 D CA 1.263 55.215 54.000 -0.080 0.000 0.835 301 D CB 0.261 41.005 40.800 -0.093 0.000 0.966 301 D HN 0.258 nan 8.370 nan 0.000 0.476 302 A N 0.139 122.814 122.820 -0.242 0.000 1.930 302 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 302 A C 2.267 179.784 177.584 -0.112 0.000 1.175 302 A CA 0.878 52.769 52.037 -0.243 0.000 0.627 302 A CB -0.742 18.047 19.000 -0.352 0.000 0.815 302 A HN 0.341 nan 8.150 nan 0.000 0.443 303 L N -1.318 119.869 121.223 -0.060 0.000 2.056 303 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 303 L C 2.551 179.460 176.870 0.066 0.000 1.078 303 L CA 0.987 55.837 54.840 0.017 0.000 0.749 303 L CB -0.550 41.546 42.059 0.061 0.000 0.901 303 L HN 0.389 nan 8.230 nan 0.000 0.433 304 L N 0.152 121.400 121.223 0.042 0.000 2.046 304 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 304 L C 2.461 179.325 176.870 -0.010 0.000 1.077 304 L CA 1.733 56.591 54.840 0.029 0.000 0.747 304 L CB -0.304 41.756 42.059 0.002 0.000 0.896 304 L HN 0.150 nan 8.230 nan 0.000 0.432 305 E N -1.014 119.162 120.200 -0.039 0.000 2.107 305 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 305 E C 2.113 178.664 176.600 -0.081 0.000 0.982 305 E CA 1.046 57.411 56.400 -0.059 0.000 0.809 305 E CB -0.485 29.174 29.700 -0.069 0.000 0.756 305 E HN 0.478 nan 8.360 nan 0.000 0.459 306 G N 0.178 108.938 108.800 -0.068 0.000 2.422 306 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 306 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 306 G C 1.631 176.418 174.900 -0.188 0.000 1.146 306 G CA 0.845 45.890 45.100 -0.091 0.000 0.769 306 G HN 0.398 nan 8.290 nan 0.000 0.547 307 A N 0.903 123.666 122.820 -0.096 0.000 1.898 307 A HA 0.061 4.380 4.320 -0.000 0.000 0.216 307 A C 2.300 179.774 177.584 -0.183 0.000 1.181 307 A CA 1.778 53.719 52.037 -0.160 0.000 0.620 307 A CB -0.284 18.742 19.000 0.043 0.000 0.819 307 A HN 0.363 nan 8.150 nan 0.000 0.442 308 K N -0.595 119.736 120.400 -0.115 0.000 2.032 308 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 308 K C 2.374 178.905 176.600 -0.115 0.000 1.048 308 K CA 1.619 57.852 56.287 -0.090 0.000 0.927 308 K CB -0.238 32.225 32.500 -0.062 0.000 0.712 308 K HN 0.450 nan 8.250 nan 0.000 0.441 309 R N 0.798 121.205 120.500 -0.156 0.000 2.083 309 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 309 R C 2.292 178.462 176.300 -0.216 0.000 1.137 309 R CA 1.550 57.553 56.100 -0.163 0.000 0.951 309 R CB -0.232 29.951 30.300 -0.196 0.000 0.851 309 R HN 0.237 nan 8.270 nan 0.000 0.434 310 A N 0.721 123.258 122.820 -0.472 0.000 1.898 310 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 310 A C 2.162 179.691 177.584 -0.091 0.000 1.181 310 A CA 1.347 53.053 52.037 -0.551 0.000 0.620 310 A CB -0.490 17.589 19.000 -1.536 0.000 0.819 310 A HN 0.388 nan 8.150 nan 0.000 0.442 311 R N -0.291 120.133 120.500 -0.126 0.000 2.148 311 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 311 R C 2.165 178.477 176.300 0.020 0.000 1.103 311 R CA 1.300 57.396 56.100 -0.008 0.000 0.983 311 R CB -0.366 29.914 30.300 -0.033 0.000 0.874 311 R HN 0.433 nan 8.270 nan 0.000 0.451 312 A N 0.117 122.939 122.820 0.005 0.000 1.902 312 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 312 A C 2.199 179.814 177.584 0.052 0.000 1.181 312 A CA 1.617 53.666 52.037 0.020 0.000 0.623 312 A CB -0.524 18.483 19.000 0.012 0.000 0.818 312 A HN 0.215 nan 8.150 nan 0.000 0.443 313 V N -0.223 119.752 119.914 0.103 0.000 2.307 313 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 313 V C 3.077 179.239 176.094 0.114 0.000 1.045 313 V CA 1.868 64.253 62.300 0.141 0.000 1.024 313 V CB -1.247 30.735 31.823 0.266 0.000 0.651 313 V HN 0.615 nan 8.190 nan 0.000 0.449 314 A N -0.498 122.406 122.820 0.140 0.000 1.908 314 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 314 A C 2.166 179.748 177.584 -0.002 0.000 1.181 314 A CA 2.094 54.145 52.037 0.022 0.000 0.627 314 A CB -0.509 18.503 19.000 0.021 0.000 0.818 314 A HN 0.663 nan 8.150 nan 0.000 0.445 315 Q N -0.696 119.112 119.800 0.014 0.000 2.119 315 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 315 Q C 2.423 178.419 176.000 -0.006 0.000 0.972 315 Q CA 1.198 57.002 55.803 0.000 0.000 0.847 315 Q CB -0.392 28.348 28.738 0.004 0.000 0.903 315 Q HN 0.687 nan 8.270 nan 0.000 0.433 316 A N 0.984 123.805 122.820 0.002 0.000 1.877 316 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 316 A C 2.307 179.875 177.584 -0.026 0.000 1.186 316 A CA 1.879 53.912 52.037 -0.007 0.000 0.620 316 A CB -0.965 18.037 19.000 0.002 0.000 0.822 316 A HN 0.302 nan 8.150 nan 0.000 0.443 317 T N -0.443 114.096 114.554 -0.027 0.000 2.720 317 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 317 T C 1.901 176.565 174.700 -0.061 0.000 1.037 317 T CA 1.973 64.040 62.100 -0.056 0.000 1.144 317 T CB -0.280 68.572 68.868 -0.027 0.000 0.864 317 T HN 0.356 nan 8.240 nan 0.000 0.444 318 M N 1.182 120.756 119.600 -0.044 0.000 2.296 318 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 318 M C 1.923 178.205 176.300 -0.030 0.000 1.064 318 M CA 1.365 56.641 55.300 -0.040 0.000 1.109 318 M CB -0.374 32.203 32.600 -0.038 0.000 1.396 318 M HN 0.220 nan 8.290 nan 0.000 0.430 319 E N -0.810 119.374 120.200 -0.027 0.000 2.072 319 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 319 E C 1.922 178.508 176.600 -0.024 0.000 0.982 319 E CA 1.148 57.535 56.400 -0.021 0.000 0.803 319 E CB -0.154 29.536 29.700 -0.017 0.000 0.755 319 E HN 0.624 nan 8.360 nan 0.000 0.453 320 E N 0.563 120.741 120.200 -0.038 0.000 2.058 320 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 320 E C 2.090 178.680 176.600 -0.018 0.000 0.997 320 E CA 1.368 57.743 56.400 -0.043 0.000 0.801 320 E CB 0.153 29.800 29.700 -0.088 0.000 0.746 320 E HN 0.044 nan 8.360 nan 0.000 0.450 321 V N 1.074 120.977 119.914 -0.020 0.000 2.295 321 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 321 V C 2.473 178.582 176.094 0.025 0.000 1.049 321 V CA 2.073 64.413 62.300 0.067 0.000 1.024 321 V CB -0.566 31.287 31.823 0.049 0.000 0.648 321 V HN 0.270 nan 8.190 nan 0.000 0.447 322 R N -0.277 120.221 120.500 -0.004 0.000 2.117 322 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 322 R C 2.401 178.684 176.300 -0.029 0.000 1.143 322 R CA 1.836 57.926 56.100 -0.016 0.000 0.968 322 R CB -0.328 29.966 30.300 -0.010 0.000 0.863 322 R HN 0.632 nan 8.270 nan 0.000 0.444 323 E N 1.124 121.312 120.200 -0.021 0.000 2.072 323 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 323 E C 1.545 178.128 176.600 -0.030 0.000 0.982 323 E CA 1.063 57.452 56.400 -0.020 0.000 0.803 323 E CB 0.202 29.896 29.700 -0.011 0.000 0.755 323 E HN 0.243 nan 8.360 nan 0.000 0.453 324 K N 0.086 120.466 120.400 -0.033 0.000 2.217 324 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 324 K C 1.966 178.444 176.600 -0.204 0.000 1.051 324 K CA 0.616 56.875 56.287 -0.047 0.000 0.952 324 K CB 0.206 32.724 32.500 0.031 0.000 0.736 324 K HN 0.035 nan 8.250 nan 0.000 0.453 325 V N 0.474 120.187 119.914 -0.335 0.000 3.217 325 V HA -0.032 4.088 4.120 -0.000 0.000 0.264 325 V C 1.094 177.083 176.094 -0.175 0.000 1.135 325 V CA 1.360 63.351 62.300 -0.516 0.000 1.142 325 V CB -0.155 31.429 31.823 -0.400 0.000 0.754 325 V HN 0.666 nan 8.190 nan 0.000 0.484 326 G N -0.015 108.732 108.800 -0.088 0.000 2.137 326 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 326 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 326 G C -0.185 174.706 174.900 -0.015 0.000 1.002 326 G CA 0.010 45.094 45.100 -0.027 0.000 0.702 326 G HN 0.302 nan 8.290 nan 0.000 0.515 327 L N -0.146 121.065 121.223 -0.020 0.000 2.452 327 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 327 L C 0.910 177.779 176.870 -0.001 0.000 1.188 327 L CA -0.846 53.992 54.840 -0.003 0.000 0.821 327 L CB 0.834 42.893 42.059 -0.000 0.000 1.102 327 L HN 0.287 nan 8.230 nan 0.000 0.470 328 L N 3.682 124.907 121.223 0.003 0.000 2.385 328 L HA 0.274 4.613 4.340 -0.000 0.000 0.281 328 L C -0.487 176.382 176.870 -0.001 0.000 1.106 328 L CA 0.423 55.264 54.840 0.001 0.000 0.856 328 L CB -0.222 41.838 42.059 0.003 0.000 1.186 328 L HN 0.347 nan 8.230 nan 0.000 0.453 329 L N 7.181 128.403 121.223 -0.002 0.000 2.371 329 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 329 L C -1.573 175.295 176.870 -0.004 0.000 1.124 329 L CA -1.834 53.004 54.840 -0.004 0.000 0.816 329 L CB 0.337 42.393 42.059 -0.005 0.000 1.129 329 L HN 0.533 nan 8.230 nan 0.000 0.448 330 P HA 0.005 nan 4.420 nan 0.000 0.232 330 P C -0.848 176.449 177.300 -0.004 0.000 1.606 330 P CA 0.399 63.496 63.100 -0.005 0.000 1.105 330 P CB -0.250 31.446 31.700 -0.006 0.000 1.919 331 R N 0.000 120.498 120.500 -0.004 0.000 2.786 331 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 331 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 331 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 331 R HN 0.000 nan 8.270 nan 0.000 0.535