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 2cyg_1_A DATA FIRST_RESID 29 DATA SEQUENCE IGVCYGMLGN NLPPPSEVVS LYKSNNIARM RLYDPNQAAL QALRNSNIQV DATA SEQUENCE LLDVPRSDVQ SLASNPSAAG DWIRRNVVAY WPSVSFRYIA VGNELIPGSD DATA SEQUENCE LAQYILPAMR NIYNALSSAG LQNQIKVSTA VDTGVLGTSY PPSAGAFSSA DATA SEQUENCE AQAYLSPIVQ FLASNGAPLL VNVYPYFSYT GNPGQISLPY ALFTASGVVV DATA SEQUENCE QDGRFSYQNL FDAIVDAVFA ALERVGGANV AVVVSESGWP SAGGGAEAST DATA SEQUENCE SNAQTYNQNL IRHVGGGTPR RPGKEIEAYI FEMFNENQKA GGIEQNFGLF DATA SEQUENCE YPNKQPVYQI SF 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 176.049 176.117 -0.113 0.000 1.063 29 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 29 I CB 0.000 38.024 38.000 0.040 0.000 1.214 30 G N 3.582 112.220 108.800 -0.269 0.000 2.471 30 G HA2 0.717 4.593 3.960 -0.141 0.000 0.332 30 G HA3 0.717 4.593 3.960 -0.141 0.000 0.332 30 G C -1.679 173.225 174.900 0.007 0.000 1.176 30 G CA -0.646 44.264 45.100 -0.316 0.000 0.949 30 G HN 0.576 nan 8.290 nan 0.000 0.488 31 V N -0.455 119.594 119.914 0.225 0.000 2.760 31 V HA 0.262 4.297 4.120 -0.141 0.000 0.309 31 V C -0.286 176.093 176.094 0.474 0.000 1.077 31 V CA -0.888 61.570 62.300 0.264 0.000 0.910 31 V CB 1.741 33.523 31.823 -0.068 0.000 1.008 31 V HN 0.955 nan 8.190 nan 0.000 0.424 32 C N 4.487 124.050 119.300 0.439 0.000 2.566 32 C HA 0.223 4.599 4.460 -0.141 0.000 0.393 32 C C 0.150 175.428 174.990 0.480 0.000 1.309 32 C CA -0.460 58.839 59.018 0.467 0.000 1.801 32 C CB -0.858 27.242 27.740 0.600 0.000 2.493 32 C HN 0.768 nan 8.230 nan 0.000 0.575 33 Y N 3.500 124.009 120.300 0.349 0.000 2.802 33 Y HA 0.458 5.010 4.550 0.003 0.000 0.330 33 Y C 0.645 176.769 175.900 0.373 0.000 1.193 33 Y CA -1.069 57.230 58.100 0.332 0.000 1.427 33 Y CB -0.084 38.514 38.460 0.230 0.000 1.357 33 Y HN 0.806 nan 8.280 nan 0.000 0.501 34 G N 4.411 113.502 108.800 0.484 0.000 2.403 34 G HA2 0.306 4.182 3.960 -0.141 0.000 0.259 34 G HA3 0.306 4.182 3.960 -0.141 0.000 0.259 34 G C 0.289 175.325 174.900 0.226 0.000 1.244 34 G CA -0.553 44.713 45.100 0.276 0.000 0.849 34 G HN 0.756 nan 8.290 nan 0.000 0.532 35 M N 2.006 121.641 119.600 0.059 0.000 2.313 35 M HA 0.238 4.634 4.480 -0.141 0.000 0.273 35 M C 0.686 177.010 176.300 0.040 0.000 1.049 35 M CA 0.171 55.479 55.300 0.014 0.000 1.004 35 M CB 0.485 33.007 32.600 -0.130 0.000 1.461 35 M HN 0.282 nan 8.290 nan 0.000 0.514 36 L N 1.402 122.660 121.223 0.057 0.000 2.727 36 L HA 0.315 4.571 4.340 -0.141 0.000 0.237 36 L C 0.514 177.423 176.870 0.065 0.000 1.370 36 L CA -0.526 54.343 54.840 0.048 0.000 1.248 36 L CB -1.100 40.983 42.059 0.040 0.000 1.556 36 L HN 0.114 nan 8.230 nan 0.000 0.420 37 G N -0.140 108.694 108.800 0.057 0.000 2.498 37 G HA2 0.277 4.152 3.960 -0.141 0.000 0.312 37 G HA3 0.277 4.152 3.960 -0.141 0.000 0.312 37 G C 0.434 175.347 174.900 0.022 0.000 1.230 37 G CA -0.570 44.559 45.100 0.048 0.000 0.968 37 G HN 0.376 nan 8.290 nan 0.000 0.481 38 N N -0.631 118.081 118.700 0.020 0.000 2.398 38 N HA -0.006 4.649 4.740 -0.141 0.000 0.188 38 N C 0.567 176.075 175.510 -0.002 0.000 1.122 38 N CA 0.194 53.250 53.050 0.010 0.000 0.866 38 N CB 0.215 38.711 38.487 0.015 0.000 0.970 38 N HN 0.451 nan 8.380 nan 0.000 0.462 39 N N -0.264 118.428 118.700 -0.012 0.000 2.301 39 N HA 0.116 4.772 4.740 -0.141 0.000 0.247 39 N C -0.760 174.705 175.510 -0.075 0.000 1.347 39 N CA -0.357 52.677 53.050 -0.026 0.000 0.844 39 N CB -0.257 38.228 38.487 -0.004 0.000 1.332 39 N HN 0.072 nan 8.380 nan 0.000 0.494 40 L N 0.517 121.668 121.223 -0.120 0.000 2.439 40 L HA 0.533 4.789 4.340 -0.141 0.000 0.261 40 L C -1.779 174.953 176.870 -0.231 0.000 1.153 40 L CA -1.740 52.929 54.840 -0.286 0.000 0.808 40 L CB 0.089 41.958 42.059 -0.317 0.000 1.126 40 L HN -0.101 nan 8.230 nan 0.000 0.460 41 P HA 0.154 nan 4.420 nan 0.000 0.272 41 P C -2.501 174.757 177.300 -0.071 0.000 1.230 41 P CA -0.999 62.008 63.100 -0.156 0.000 0.788 41 P CB -0.344 31.269 31.700 -0.145 0.000 0.949 42 P HA 0.108 nan 4.420 nan 0.000 0.272 42 P C -2.081 175.252 177.300 0.055 0.000 1.223 42 P CA -1.406 61.707 63.100 0.021 0.000 0.784 42 P CB -0.284 31.422 31.700 0.010 0.000 0.923 43 P HA -0.230 nan 4.420 nan 0.000 0.217 43 P C 1.808 179.132 177.300 0.039 0.000 1.151 43 P CA 2.078 65.272 63.100 0.156 0.000 0.849 43 P CB -0.338 31.465 31.700 0.172 0.000 0.787 44 S N -0.628 115.084 115.700 0.019 0.000 2.368 44 S HA -0.203 4.182 4.470 -0.141 0.000 0.225 44 S C 1.943 176.530 174.600 -0.022 0.000 1.030 44 S CA 1.198 59.394 58.200 -0.007 0.000 0.999 44 S CB -1.191 62.007 63.200 -0.003 0.000 0.844 44 S HN 0.220 nan 8.310 nan 0.000 0.459 45 E N 0.653 120.843 120.200 -0.017 0.000 2.106 45 E HA -0.055 4.210 4.350 -0.141 0.000 0.192 45 E C 2.110 178.691 176.600 -0.031 0.000 0.984 45 E CA 1.141 57.526 56.400 -0.024 0.000 0.806 45 E CB -0.257 29.432 29.700 -0.019 0.000 0.750 45 E HN 0.432 nan 8.360 nan 0.000 0.458 46 V N 0.660 120.551 119.914 -0.037 0.000 2.358 46 V HA -0.220 3.816 4.120 -0.141 0.000 0.246 46 V C 2.321 178.365 176.094 -0.084 0.000 1.047 46 V CA 1.199 63.458 62.300 -0.068 0.000 1.035 46 V CB -0.319 31.332 31.823 -0.286 0.000 0.658 46 V HN 0.133 nan 8.190 nan 0.000 0.452 47 V N -0.527 119.309 119.914 -0.131 0.000 2.343 47 V HA -0.264 3.771 4.120 -0.141 0.000 0.247 47 V C 2.660 178.721 176.094 -0.054 0.000 1.051 47 V CA 2.356 64.572 62.300 -0.139 0.000 1.036 47 V CB -0.643 31.103 31.823 -0.127 0.000 0.654 47 V HN 0.581 nan 8.190 nan 0.000 0.451 48 S N -0.443 115.227 115.700 -0.050 0.000 2.383 48 S HA -0.191 4.194 4.470 -0.141 0.000 0.229 48 S C 1.890 176.453 174.600 -0.062 0.000 1.030 48 S CA 1.839 60.011 58.200 -0.046 0.000 1.002 48 S CB -0.322 62.853 63.200 -0.042 0.000 0.829 48 S HN 0.423 nan 8.310 nan 0.000 0.467 49 L N 0.350 121.519 121.223 -0.090 0.000 2.093 49 L HA 0.042 4.297 4.340 -0.141 0.000 0.208 49 L C 1.824 178.553 176.870 -0.235 0.000 1.085 49 L CA 1.784 56.501 54.840 -0.205 0.000 0.755 49 L CB -0.923 40.938 42.059 -0.330 0.000 0.904 49 L HN 0.339 nan 8.230 nan 0.000 0.435 50 Y N 0.336 120.447 120.300 -0.315 0.000 2.097 50 Y HA -0.278 4.123 4.550 -0.250 0.000 0.282 50 Y C 2.569 178.338 175.900 -0.219 0.000 1.152 50 Y CA 2.002 59.924 58.100 -0.297 0.000 1.136 50 Y CB -0.410 37.909 38.460 -0.235 0.000 0.975 50 Y HN 0.165 nan 8.280 nan 0.000 0.498 51 K N -0.684 119.721 120.400 0.008 0.000 2.057 51 K HA -0.127 4.108 4.320 -0.141 0.000 0.207 51 K C 2.170 178.745 176.600 -0.042 0.000 1.049 51 K CA 1.621 57.895 56.287 -0.021 0.000 0.931 51 K CB -0.304 32.181 32.500 -0.024 0.000 0.714 51 K HN 0.117 nan 8.250 nan 0.000 0.440 52 S N 1.118 116.784 115.700 -0.057 0.000 2.447 52 S HA -0.054 4.331 4.470 -0.141 0.000 0.233 52 S C 1.120 175.699 174.600 -0.035 0.000 1.006 52 S CA 1.046 59.220 58.200 -0.043 0.000 0.957 52 S CB -0.146 63.027 63.200 -0.046 0.000 0.773 52 S HN 0.341 nan 8.310 nan 0.000 0.507 53 N N 1.451 120.099 118.700 -0.087 0.000 2.280 53 N HA 0.167 4.822 4.740 -0.141 0.000 0.192 53 N C -0.494 174.989 175.510 -0.045 0.000 1.109 53 N CA -0.128 52.888 53.050 -0.057 0.000 0.855 53 N CB 0.157 38.502 38.487 -0.237 0.000 0.974 53 N HN 0.127 nan 8.380 nan 0.000 0.482 54 N N 0.424 119.092 118.700 -0.053 0.000 2.735 54 N HA -0.199 4.456 4.740 -0.141 0.000 0.248 54 N C -0.949 174.534 175.510 -0.045 0.000 1.083 54 N CA 0.696 53.733 53.050 -0.022 0.000 0.703 54 N CB -1.512 36.990 38.487 0.024 0.000 1.005 54 N HN 0.380 nan 8.380 nan 0.000 0.550 55 I N 0.544 121.023 120.570 -0.151 0.000 2.379 55 I HA 0.167 4.252 4.170 -0.141 0.000 0.290 55 I C 1.606 177.720 176.117 -0.005 0.000 1.063 55 I CA -0.055 61.143 61.300 -0.171 0.000 1.351 55 I CB 1.211 38.920 38.000 -0.484 0.000 1.410 55 I HN 0.187 nan 8.210 nan 0.000 0.505 56 A N 7.362 130.185 122.820 0.004 0.000 2.021 56 A HA 0.167 4.403 4.320 -0.141 0.000 0.216 56 A C 1.027 178.640 177.584 0.049 0.000 1.163 56 A CA 0.770 52.819 52.037 0.021 0.000 0.676 56 A CB 0.134 19.137 19.000 0.004 0.000 0.818 56 A HN 0.704 nan 8.150 nan 0.000 0.453 57 R N -1.712 118.830 120.500 0.070 0.000 2.771 57 R HA 0.698 4.954 4.340 -0.141 0.000 0.274 57 R C -1.145 175.332 176.300 0.294 0.000 0.987 57 R CA -0.516 55.661 56.100 0.129 0.000 0.908 57 R CB 1.837 32.140 30.300 0.006 0.000 1.213 57 R HN 0.349 nan 8.270 nan 0.000 0.468 58 M N 1.526 121.346 119.600 0.367 0.000 2.386 58 M HA 0.429 4.824 4.480 -0.141 0.000 0.293 58 M C -1.500 175.006 176.300 0.343 0.000 1.120 58 M CA -0.758 54.755 55.300 0.356 0.000 0.909 58 M CB 2.686 35.258 32.600 -0.047 0.000 1.661 58 M HN 0.592 nan 8.290 nan 0.000 0.452 59 R N 4.414 125.086 120.500 0.286 0.000 2.346 59 R HA 0.714 4.969 4.340 -0.141 0.000 0.311 59 R C -1.941 174.327 176.300 -0.054 0.000 0.983 59 R CA -0.451 55.634 56.100 -0.025 0.000 0.880 59 R CB 1.131 31.286 30.300 -0.242 0.000 1.100 59 R HN 0.813 nan 8.270 nan 0.000 0.453 60 L N 4.730 125.883 121.223 -0.116 0.000 2.329 60 L HA 0.345 4.601 4.340 -0.141 0.000 0.279 60 L C -0.214 176.540 176.870 -0.193 0.000 1.014 60 L CA -0.690 54.098 54.840 -0.087 0.000 0.814 60 L CB 1.751 43.807 42.059 -0.005 0.000 1.257 60 L HN 0.803 nan 8.230 nan 0.000 0.424 61 Y N 0.182 120.515 120.300 0.056 0.000 2.511 61 Y HA 0.058 4.518 4.550 -0.151 0.000 0.279 61 Y C 0.428 176.368 175.900 0.067 0.000 1.157 61 Y CA -0.333 57.807 58.100 0.066 0.000 1.300 61 Y CB 0.326 38.828 38.460 0.071 0.000 1.052 61 Y HN 0.554 nan 8.280 nan 0.000 0.529 62 D N -1.859 118.636 120.400 0.158 0.000 2.648 62 D HA 0.089 4.644 4.640 -0.141 0.000 0.244 62 D C -3.141 173.213 176.300 0.090 0.000 1.244 62 D CA -1.871 52.217 54.000 0.148 0.000 0.772 62 D CB 1.983 42.858 40.800 0.124 0.000 1.379 62 D HN -0.248 nan 8.370 nan 0.000 0.428 63 P HA 0.061 nan 4.420 nan 0.000 0.230 63 P C -0.132 177.129 177.300 -0.066 0.000 1.791 63 P CA -0.320 62.757 63.100 -0.040 0.000 1.020 63 P CB -0.391 31.192 31.700 -0.194 0.000 1.977 64 N N 2.363 121.033 118.700 -0.051 0.000 2.452 64 N HA -0.041 4.614 4.740 -0.141 0.000 0.266 64 N C 1.017 176.480 175.510 -0.078 0.000 1.209 64 N CA 0.113 53.130 53.050 -0.055 0.000 0.929 64 N CB 0.839 39.284 38.487 -0.069 0.000 1.063 64 N HN 0.176 nan 8.380 nan 0.000 0.472 65 Q N 3.349 123.124 119.800 -0.043 0.000 2.172 65 Q HA -0.070 4.185 4.340 -0.141 0.000 0.200 65 Q C 1.714 177.713 176.000 -0.002 0.000 0.964 65 Q CA 1.230 57.024 55.803 -0.015 0.000 0.855 65 Q CB -0.387 28.386 28.738 0.057 0.000 0.918 65 Q HN 0.787 nan 8.270 nan 0.000 0.444 66 A N 1.134 123.956 122.820 0.003 0.000 1.933 66 A HA -0.059 4.177 4.320 -0.141 0.000 0.218 66 A C 2.314 179.903 177.584 0.008 0.000 1.175 66 A CA 1.773 53.820 52.037 0.018 0.000 0.628 66 A CB -0.534 18.480 19.000 0.023 0.000 0.814 66 A HN 0.350 nan 8.150 nan 0.000 0.444 67 A N -0.276 122.537 122.820 -0.011 0.000 1.898 67 A HA 0.033 4.268 4.320 -0.141 0.000 0.216 67 A C 2.145 179.679 177.584 -0.083 0.000 1.181 67 A CA 1.355 53.396 52.037 0.006 0.000 0.620 67 A CB -0.566 18.440 19.000 0.011 0.000 0.819 67 A HN 0.452 nan 8.150 nan 0.000 0.442 68 L N -0.946 120.157 121.223 -0.201 0.000 2.083 68 L HA -0.221 4.034 4.340 -0.141 0.000 0.209 68 L C 2.840 179.563 176.870 -0.245 0.000 1.083 68 L CA 1.626 56.215 54.840 -0.419 0.000 0.752 68 L CB -0.434 41.044 42.059 -0.968 0.000 0.899 68 L HN 0.465 nan 8.230 nan 0.000 0.433 69 Q N 0.468 120.247 119.800 -0.035 0.000 2.050 69 Q HA -0.171 4.084 4.340 -0.141 0.000 0.202 69 Q C 2.191 178.218 176.000 0.044 0.000 0.980 69 Q CA 2.140 58.023 55.803 0.134 0.000 0.840 69 Q CB -0.283 28.537 28.738 0.137 0.000 0.898 69 Q HN 0.424 nan 8.270 nan 0.000 0.424 70 A N -0.249 122.572 122.820 0.002 0.000 2.015 70 A HA -0.069 4.167 4.320 -0.141 0.000 0.219 70 A C 1.996 179.550 177.584 -0.050 0.000 1.163 70 A CA 1.111 53.139 52.037 -0.016 0.000 0.646 70 A CB -0.557 18.438 19.000 -0.009 0.000 0.806 70 A HN 0.449 nan 8.150 nan 0.000 0.448 71 L N -0.634 120.541 121.223 -0.080 0.000 2.395 71 L HA 0.004 4.259 4.340 -0.141 0.000 0.218 71 L C 0.837 177.645 176.870 -0.103 0.000 1.130 71 L CA -0.057 54.709 54.840 -0.124 0.000 0.826 71 L CB -0.184 41.761 42.059 -0.189 0.000 0.941 71 L HN 0.260 nan 8.230 nan 0.000 0.451 72 R N 1.824 122.296 120.500 -0.047 0.000 2.504 72 R HA -0.072 4.183 4.340 -0.141 0.000 0.291 72 R C 0.370 176.639 176.300 -0.051 0.000 0.974 72 R CA 0.221 56.306 56.100 -0.025 0.000 1.077 72 R CB -0.064 30.256 30.300 0.033 0.000 0.926 72 R HN 0.282 nan 8.270 nan 0.000 0.407 73 N N 0.177 118.834 118.700 -0.072 0.000 2.800 73 N HA -0.211 4.444 4.740 -0.141 0.000 0.250 73 N C 0.701 176.169 175.510 -0.070 0.000 1.078 73 N CA 1.565 54.572 53.050 -0.073 0.000 0.804 73 N CB -1.180 37.273 38.487 -0.056 0.000 1.135 73 N HN 0.734 nan 8.380 nan 0.000 0.565 74 S N -0.314 115.338 115.700 -0.080 0.000 2.478 74 S HA 0.015 4.400 4.470 -0.141 0.000 0.222 74 S C 0.995 175.554 174.600 -0.069 0.000 1.008 74 S CA 0.708 58.863 58.200 -0.075 0.000 0.928 74 S CB 0.256 63.400 63.200 -0.092 0.000 0.781 74 S HN 0.317 nan 8.310 nan 0.000 0.518 75 N N 0.570 119.222 118.700 -0.080 0.000 2.828 75 N HA -0.137 4.519 4.740 -0.141 0.000 0.248 75 N C -0.650 174.828 175.510 -0.054 0.000 1.044 75 N CA 1.080 54.090 53.050 -0.067 0.000 0.851 75 N CB -1.874 36.583 38.487 -0.050 0.000 1.136 75 N HN 0.553 nan 8.380 nan 0.000 0.572 76 I N 1.944 122.473 120.570 -0.068 0.000 2.471 76 I HA -0.001 4.085 4.170 -0.141 0.000 0.286 76 I C 1.041 177.128 176.117 -0.049 0.000 1.079 76 I CA 0.083 61.354 61.300 -0.049 0.000 1.398 76 I CB 0.565 38.514 38.000 -0.086 0.000 1.403 76 I HN -0.108 nan 8.210 nan 0.000 0.530 77 Q N 5.112 124.916 119.800 0.006 0.000 2.288 77 Q HA 0.402 4.658 4.340 -0.141 0.000 0.254 77 Q C -0.942 175.108 176.000 0.083 0.000 0.932 77 Q CA -0.439 55.383 55.803 0.033 0.000 0.902 77 Q CB 2.012 30.785 28.738 0.059 0.000 1.203 77 Q HN 0.428 nan 8.270 nan 0.000 0.415 78 V N 3.867 123.821 119.914 0.067 0.000 2.448 78 V HA 0.297 4.332 4.120 -0.141 0.000 0.295 78 V C -0.438 175.781 176.094 0.209 0.000 1.025 78 V CA -0.707 61.653 62.300 0.100 0.000 0.859 78 V CB 1.576 33.369 31.823 -0.049 0.000 0.988 78 V HN 0.658 nan 8.190 nan 0.000 0.431 79 L N 6.230 127.577 121.223 0.206 0.000 2.259 79 L HA 0.572 4.827 4.340 -0.141 0.000 0.288 79 L C -0.924 176.002 176.870 0.093 0.000 1.051 79 L CA -0.554 54.389 54.840 0.170 0.000 0.824 79 L CB 1.053 43.064 42.059 -0.080 0.000 1.206 79 L HN 0.610 nan 8.230 nan 0.000 0.429 80 L N 4.738 126.069 121.223 0.180 0.000 2.305 80 L HA 0.507 4.763 4.340 -0.141 0.000 0.284 80 L C -0.753 176.206 176.870 0.148 0.000 1.013 80 L CA -0.090 54.856 54.840 0.177 0.000 0.819 80 L CB 1.448 43.692 42.059 0.309 0.000 1.227 80 L HN 0.465 nan 8.230 nan 0.000 0.417 81 D N 3.314 123.765 120.400 0.086 0.000 2.302 81 D HA 0.291 4.847 4.640 -0.141 0.000 0.248 81 D C -0.454 175.944 176.300 0.163 0.000 1.094 81 D CA 0.019 54.063 54.000 0.072 0.000 0.897 81 D CB 1.705 42.531 40.800 0.044 0.000 1.200 81 D HN 0.311 nan 8.370 nan 0.000 0.429 82 V N 4.603 124.525 119.914 0.014 0.000 2.470 82 V HA 0.189 4.224 4.120 -0.141 0.000 0.276 82 V C -1.883 174.211 176.094 -0.000 0.000 1.040 82 V CA -1.301 60.938 62.300 -0.102 0.000 1.008 82 V CB 0.659 32.219 31.823 -0.438 0.000 0.990 82 V HN 0.472 nan 8.190 nan 0.000 0.477 83 P HA 0.111 nan 4.420 nan 0.000 0.269 83 P C 0.724 178.031 177.300 0.012 0.000 1.215 83 P CA -0.384 62.761 63.100 0.076 0.000 0.780 83 P CB 0.471 32.241 31.700 0.116 0.000 0.898 84 R N 0.875 121.382 120.500 0.010 0.000 2.127 84 R HA -0.129 4.126 4.340 -0.141 0.000 0.238 84 R C 1.545 177.831 176.300 -0.023 0.000 1.134 84 R CA 2.185 58.276 56.100 -0.015 0.000 0.975 84 R CB -1.392 28.902 30.300 -0.011 0.000 0.865 84 R HN 0.437 nan 8.270 nan 0.000 0.447 85 S N -0.456 115.240 115.700 -0.006 0.000 2.555 85 S HA -0.021 4.364 4.470 -0.141 0.000 0.230 85 S C 0.669 175.255 174.600 -0.024 0.000 0.978 85 S CA 0.775 58.968 58.200 -0.011 0.000 0.934 85 S CB 0.175 63.381 63.200 0.010 0.000 0.766 85 S HN 0.327 nan 8.310 nan 0.000 0.533 86 D N 0.641 121.020 120.400 -0.035 0.000 2.423 86 D HA 0.230 4.785 4.640 -0.141 0.000 0.208 86 D C 1.810 178.015 176.300 -0.158 0.000 1.068 86 D CA 0.144 54.103 54.000 -0.068 0.000 0.860 86 D CB 0.242 41.019 40.800 -0.038 0.000 0.992 86 D HN 0.279 nan 8.370 nan 0.000 0.504 87 V N 1.092 120.914 119.914 -0.153 0.000 2.343 87 V HA -0.249 3.787 4.120 -0.141 0.000 0.247 87 V C 2.587 178.561 176.094 -0.200 0.000 1.051 87 V CA 1.713 63.913 62.300 -0.167 0.000 1.036 87 V CB -0.454 31.309 31.823 -0.099 0.000 0.654 87 V HN 0.191 nan 8.190 nan 0.000 0.451 88 Q N 0.599 120.221 119.800 -0.295 0.000 2.096 88 Q HA -0.234 4.021 4.340 -0.141 0.000 0.204 88 Q C 2.434 178.170 176.000 -0.439 0.000 0.982 88 Q CA 2.395 57.802 55.803 -0.660 0.000 0.850 88 Q CB -0.183 28.095 28.738 -0.767 0.000 0.901 88 Q HN 0.796 nan 8.270 nan 0.000 0.422 89 S N -0.090 115.452 115.700 -0.263 0.000 2.368 89 S HA -0.144 4.241 4.470 -0.141 0.000 0.225 89 S C 1.850 176.367 174.600 -0.137 0.000 1.030 89 S CA 0.985 59.085 58.200 -0.167 0.000 0.999 89 S CB -0.399 62.741 63.200 -0.099 0.000 0.844 89 S HN 0.340 nan 8.310 nan 0.000 0.459 90 L N 1.944 123.071 121.223 -0.159 0.000 2.191 90 L HA 0.192 4.448 4.340 -0.141 0.000 0.212 90 L C 2.882 179.686 176.870 -0.109 0.000 1.103 90 L CA 1.236 55.987 54.840 -0.147 0.000 0.769 90 L CB -1.409 40.503 42.059 -0.246 0.000 0.908 90 L HN 0.502 nan 8.230 nan 0.000 0.438 91 A N -1.969 120.784 122.820 -0.110 0.000 1.898 91 A HA -0.069 4.167 4.320 -0.141 0.000 0.214 91 A C 2.399 179.967 177.584 -0.028 0.000 1.183 91 A CA 1.753 53.766 52.037 -0.040 0.000 0.622 91 A CB -0.334 18.704 19.000 0.064 0.000 0.824 91 A HN 0.395 nan 8.150 nan 0.000 0.444 92 S N -0.554 115.101 115.700 -0.076 0.000 2.497 92 S HA 0.064 4.449 4.470 -0.141 0.000 0.221 92 S C 0.694 175.271 174.600 -0.039 0.000 1.037 92 S CA -0.186 57.985 58.200 -0.049 0.000 0.920 92 S CB -0.076 63.065 63.200 -0.098 0.000 0.800 92 S HN 0.575 nan 8.310 nan 0.000 0.505 93 N N 2.707 121.377 118.700 -0.050 0.000 2.439 93 N HA 0.246 4.901 4.740 -0.141 0.000 0.249 93 N C -2.033 173.467 175.510 -0.017 0.000 1.003 93 N CA -2.205 50.827 53.050 -0.030 0.000 0.942 93 N CB 1.489 39.956 38.487 -0.033 0.000 1.115 93 N HN -0.043 nan 8.380 nan 0.000 0.505 94 P HA -0.043 nan 4.420 nan 0.000 0.222 94 P C 0.563 177.866 177.300 0.006 0.000 1.147 94 P CA 0.881 63.982 63.100 0.001 0.000 0.790 94 P CB 0.430 32.132 31.700 0.004 0.000 0.780 95 S N -0.351 115.353 115.700 0.008 0.000 2.496 95 S HA 0.155 4.540 4.470 -0.141 0.000 0.224 95 S C 2.070 176.686 174.600 0.027 0.000 0.996 95 S CA 0.630 58.839 58.200 0.016 0.000 0.927 95 S CB -0.480 62.729 63.200 0.014 0.000 0.774 95 S HN 0.173 nan 8.310 nan 0.000 0.524 96 A N 1.871 124.704 122.820 0.022 0.000 1.898 96 A HA 0.155 4.391 4.320 -0.141 0.000 0.216 96 A C 2.327 179.957 177.584 0.076 0.000 1.181 96 A CA 1.544 53.606 52.037 0.041 0.000 0.620 96 A CB -0.981 18.023 19.000 0.007 0.000 0.819 96 A HN 0.496 nan 8.150 nan 0.000 0.442 97 A N -0.462 122.381 122.820 0.038 0.000 1.898 97 A HA 0.157 4.392 4.320 -0.141 0.000 0.216 97 A C 2.397 180.045 177.584 0.107 0.000 1.181 97 A CA 1.849 53.915 52.037 0.048 0.000 0.620 97 A CB -1.342 17.658 19.000 -0.000 0.000 0.819 97 A HN 0.695 nan 8.150 nan 0.000 0.442 98 G N -0.131 108.711 108.800 0.069 0.000 2.418 98 G HA2 -0.233 3.642 3.960 -0.141 0.000 0.217 98 G HA3 -0.233 3.642 3.960 -0.141 0.000 0.217 98 G C 1.117 176.061 174.900 0.073 0.000 1.158 98 G CA 1.234 46.369 45.100 0.057 0.000 0.771 98 G HN 0.448 nan 8.290 nan 0.000 0.545 99 D N -0.453 119.998 120.400 0.084 0.000 2.117 99 D HA -0.098 4.458 4.640 -0.141 0.000 0.197 99 D C 1.851 178.217 176.300 0.109 0.000 0.987 99 D CA 0.570 54.617 54.000 0.077 0.000 0.829 99 D CB -0.339 40.504 40.800 0.072 0.000 0.961 99 D HN 0.538 nan 8.370 nan 0.000 0.460 100 W N 1.069 122.356 121.300 -0.022 0.000 2.379 100 W HA -0.095 4.479 4.660 -0.143 0.000 0.307 100 W C 1.978 178.476 176.519 -0.035 0.000 1.200 100 W CA 0.768 58.099 57.345 -0.022 0.000 1.297 100 W CB -0.023 29.420 29.460 -0.028 0.000 1.140 100 W HN -0.171 nan 8.180 nan 0.000 0.507 101 I N 0.637 121.380 120.570 0.288 0.000 2.315 101 I HA -0.220 3.865 4.170 -0.141 0.000 0.248 101 I C 2.275 178.371 176.117 -0.034 0.000 1.117 101 I CA 1.549 62.919 61.300 0.117 0.000 1.404 101 I CB -1.240 36.819 38.000 0.098 0.000 1.071 101 I HN 0.102 nan 8.210 nan 0.000 0.419 102 R N 0.026 120.519 120.500 -0.012 0.000 2.092 102 R HA -0.122 4.133 4.340 -0.141 0.000 0.231 102 R C 2.393 178.663 176.300 -0.052 0.000 1.119 102 R CA 0.943 57.026 56.100 -0.029 0.000 0.970 102 R CB -0.205 30.087 30.300 -0.012 0.000 0.864 102 R HN 0.290 nan 8.270 nan 0.000 0.440 103 R N 0.407 120.856 120.500 -0.085 0.000 2.073 103 R HA -0.022 4.233 4.340 -0.141 0.000 0.229 103 R C 1.157 177.413 176.300 -0.074 0.000 1.120 103 R CA 1.307 57.349 56.100 -0.097 0.000 0.967 103 R CB 0.147 30.367 30.300 -0.132 0.000 0.862 103 R HN 0.179 nan 8.270 nan 0.000 0.436 104 N N -0.787 117.764 118.700 -0.248 0.000 2.282 104 N HA 0.024 4.679 4.740 -0.141 0.000 0.185 104 N C 1.016 176.436 175.510 -0.151 0.000 1.099 104 N CA 0.465 53.340 53.050 -0.291 0.000 0.878 104 N CB 1.252 39.164 38.487 -0.957 0.000 0.993 104 N HN 0.063 nan 8.380 nan 0.000 0.481 105 V N -0.457 119.345 119.914 -0.188 0.000 3.134 105 V HA 0.074 4.109 4.120 -0.141 0.000 0.222 105 V C 2.128 178.252 176.094 0.051 0.000 1.247 105 V CA 0.237 62.321 62.300 -0.360 0.000 1.281 105 V CB -0.082 31.398 31.823 -0.572 0.000 1.169 105 V HN -0.177 nan 8.190 nan 0.000 0.512 106 V N 1.298 121.214 119.914 0.004 0.000 2.392 106 V HA -0.256 3.779 4.120 -0.141 0.000 0.249 106 V C 2.717 178.887 176.094 0.126 0.000 1.059 106 V CA 2.312 64.661 62.300 0.081 0.000 1.051 106 V CB -1.054 30.774 31.823 0.008 0.000 0.658 106 V HN 0.557 nan 8.190 nan 0.000 0.455 107 A N -1.719 121.123 122.820 0.037 0.000 2.125 107 A HA -0.156 4.079 4.320 -0.141 0.000 0.219 107 A C 1.797 179.227 177.584 -0.256 0.000 1.156 107 A CA 1.473 53.426 52.037 -0.139 0.000 0.671 107 A CB -0.504 18.333 19.000 -0.272 0.000 0.794 107 A HN 0.656 nan 8.150 nan 0.000 0.459 108 Y N -2.969 117.456 120.300 0.208 0.000 2.481 108 Y HA 0.190 4.658 4.550 -0.136 0.000 0.247 108 Y C 0.513 176.614 175.900 0.335 0.000 1.151 108 Y CA -0.817 57.435 58.100 0.252 0.000 1.238 108 Y CB 0.294 38.952 38.460 0.330 0.000 1.179 108 Y HN 0.516 nan 8.280 nan 0.000 0.524 109 W N 4.548 126.009 121.300 0.268 0.000 2.469 109 W HA 0.333 4.907 4.660 -0.143 0.000 0.320 109 W C -2.177 174.402 176.519 0.101 0.000 1.086 109 W CA -1.958 55.519 57.345 0.220 0.000 1.211 109 W CB 1.924 31.512 29.460 0.212 0.000 1.298 109 W HN -0.037 nan 8.180 nan 0.000 0.525 110 P HA -0.007 nan 4.420 nan 0.000 0.261 110 P C 1.251 178.223 177.300 -0.546 0.000 1.352 110 P CA 0.309 62.667 63.100 -1.237 0.000 0.891 110 P CB 0.162 31.049 31.700 -1.357 0.000 1.383 111 S N -0.864 114.697 115.700 -0.231 0.000 2.419 111 S HA -0.020 4.365 4.470 -0.141 0.000 0.233 111 S C 0.933 175.451 174.600 -0.137 0.000 1.016 111 S CA 0.368 58.481 58.200 -0.144 0.000 0.974 111 S CB -0.969 62.199 63.200 -0.055 0.000 0.786 111 S HN 0.002 nan 8.310 nan 0.000 0.492 112 V N 2.431 122.276 119.914 -0.115 0.000 2.394 112 V HA 0.348 4.383 4.120 -0.141 0.000 0.282 112 V C -0.001 175.900 176.094 -0.323 0.000 1.031 112 V CA -0.587 61.534 62.300 -0.297 0.000 0.881 112 V CB 1.472 32.985 31.823 -0.517 0.000 0.982 112 V HN 0.323 nan 8.190 nan 0.000 0.451 113 S N 5.844 121.381 115.700 -0.273 0.000 4.120 113 S HA 0.374 4.759 4.470 -0.141 0.000 0.196 113 S C -0.046 174.560 174.600 0.009 0.000 1.447 113 S CA -0.301 57.855 58.200 -0.073 0.000 0.939 113 S CB -0.823 62.336 63.200 -0.067 0.000 1.496 113 S HN 0.482 nan 8.310 nan 0.000 0.460 114 F N 1.687 121.811 119.950 0.289 0.000 2.563 114 F HA 0.184 4.629 4.527 -0.136 0.000 0.363 114 F C 1.679 177.539 175.800 0.100 0.000 1.123 114 F CA 0.111 58.221 58.000 0.183 0.000 1.307 114 F CB 0.548 39.654 39.000 0.176 0.000 1.115 114 F HN 0.306 nan 8.300 nan 0.000 0.592 115 R N 0.978 121.582 120.500 0.173 0.000 2.428 115 R HA 0.210 4.466 4.340 -0.141 0.000 0.193 115 R C -1.113 174.951 176.300 -0.395 0.000 0.852 115 R CA 0.132 56.135 56.100 -0.162 0.000 1.055 115 R CB 0.517 30.657 30.300 -0.265 0.000 1.343 115 R HN 0.591 nan 8.270 nan 0.000 0.655 116 Y N 0.134 120.547 120.300 0.188 0.000 2.524 116 Y HA 0.464 4.927 4.550 -0.144 0.000 0.347 116 Y C -0.544 175.430 175.900 0.123 0.000 1.005 116 Y CA -1.341 56.837 58.100 0.130 0.000 1.025 116 Y CB 1.837 40.349 38.460 0.087 0.000 1.275 116 Y HN -0.139 nan 8.280 nan 0.000 0.460 117 I N 2.449 123.178 120.570 0.266 0.000 2.355 117 I HA 0.502 4.587 4.170 -0.141 0.000 0.288 117 I C -0.146 176.032 176.117 0.101 0.000 0.999 117 I CA -1.018 60.383 61.300 0.167 0.000 1.163 117 I CB 1.007 39.074 38.000 0.111 0.000 1.316 117 I HN 0.745 nan 8.210 nan 0.000 0.454 118 A N 7.124 129.973 122.820 0.048 0.000 2.260 118 A HA 0.534 4.769 4.320 -0.141 0.000 0.312 118 A C -0.087 177.462 177.584 -0.058 0.000 1.321 118 A CA -0.447 51.579 52.037 -0.018 0.000 0.928 118 A CB 0.375 19.346 19.000 -0.049 0.000 1.158 118 A HN 0.452 nan 8.150 nan 0.000 0.542 119 V N 3.385 123.250 119.914 -0.083 0.000 2.276 119 V HA 0.532 4.567 4.120 -0.141 0.000 0.249 119 V C 0.986 177.014 176.094 -0.109 0.000 1.160 119 V CA 1.003 63.225 62.300 -0.131 0.000 1.042 119 V CB -1.000 30.735 31.823 -0.147 0.000 1.224 119 V HN 1.715 nan 8.190 nan 0.000 0.496 120 G N 3.998 112.744 108.800 -0.090 0.000 2.692 120 G HA2 -0.125 3.751 3.960 -0.141 0.000 0.686 120 G HA3 -0.125 3.751 3.960 -0.141 0.000 0.686 120 G C -0.843 174.028 174.900 -0.047 0.000 1.243 120 G CA -0.422 44.637 45.100 -0.069 0.000 0.782 120 G HN 0.903 nan 8.290 nan 0.000 0.625 121 N N 0.737 119.420 118.700 -0.028 0.000 2.519 121 N HA 0.489 5.145 4.740 -0.141 0.000 0.286 121 N C 0.261 175.751 175.510 -0.033 0.000 1.079 121 N CA 0.216 53.263 53.050 -0.005 0.000 0.878 121 N CB 0.797 39.327 38.487 0.072 0.000 1.375 121 N HN 0.870 nan 8.380 nan 0.000 0.514 122 E N 2.200 122.368 120.200 -0.053 0.000 2.416 122 E HA -0.206 4.059 4.350 -0.141 0.000 0.249 122 E C 0.044 176.588 176.600 -0.093 0.000 1.124 122 E CA 0.334 56.691 56.400 -0.071 0.000 0.732 122 E CB -1.319 28.341 29.700 -0.067 0.000 1.286 122 E HN 0.630 nan 8.360 nan 0.000 0.394 123 L N -0.411 120.742 121.223 -0.117 0.000 2.513 123 L HA 0.274 4.530 4.340 -0.141 0.000 0.222 123 L C 1.105 177.847 176.870 -0.213 0.000 1.096 123 L CA 0.284 55.034 54.840 -0.150 0.000 0.857 123 L CB 0.245 42.211 42.059 -0.156 0.000 1.026 123 L HN 0.155 nan 8.230 nan 0.000 0.469 124 I N 1.758 122.201 120.570 -0.211 0.000 2.359 124 I HA 0.184 4.270 4.170 -0.141 0.000 0.294 124 I C -1.490 174.541 176.117 -0.143 0.000 0.987 124 I CA -1.324 59.824 61.300 -0.254 0.000 1.225 124 I CB 1.831 39.684 38.000 -0.245 0.000 1.366 124 I HN -0.146 nan 8.210 nan 0.000 0.466 125 P HA 0.160 nan 4.420 nan 0.000 0.275 125 P C 1.082 178.327 177.300 -0.092 0.000 1.310 125 P CA 0.189 63.234 63.100 -0.091 0.000 0.904 125 P CB 0.702 32.467 31.700 0.109 0.000 1.381 126 G N 0.264 109.010 108.800 -0.089 0.000 2.511 126 G HA2 -0.083 3.792 3.960 -0.141 0.000 0.217 126 G HA3 -0.083 3.792 3.960 -0.141 0.000 0.217 126 G C 0.763 175.617 174.900 -0.077 0.000 1.133 126 G CA 0.196 45.259 45.100 -0.062 0.000 0.792 126 G HN 0.402 nan 8.290 nan 0.000 0.539 127 S N 0.246 115.876 115.700 -0.118 0.000 2.576 127 S HA 0.151 4.536 4.470 -0.141 0.000 0.276 127 S C 0.991 175.530 174.600 -0.102 0.000 1.339 127 S CA -0.494 57.644 58.200 -0.103 0.000 1.039 127 S CB 0.757 63.889 63.200 -0.113 0.000 0.902 127 S HN 0.185 nan 8.310 nan 0.000 0.516 128 D N 3.321 123.687 120.400 -0.055 0.000 2.350 128 D HA -0.016 4.539 4.640 -0.141 0.000 0.216 128 D C 1.350 177.631 176.300 -0.033 0.000 0.968 128 D CA 0.798 54.776 54.000 -0.037 0.000 0.894 128 D CB -0.006 40.794 40.800 0.001 0.000 0.909 128 D HN 0.505 nan 8.370 nan 0.000 0.520 129 L N 0.007 121.215 121.223 -0.024 0.000 2.567 129 L HA 0.162 4.417 4.340 -0.141 0.000 0.225 129 L C 2.336 179.147 176.870 -0.099 0.000 1.119 129 L CA 0.031 54.904 54.840 0.056 0.000 0.871 129 L CB -0.094 41.998 42.059 0.055 0.000 1.036 129 L HN -0.088 nan 8.230 nan 0.000 0.459 130 A N 1.116 123.772 122.820 -0.274 0.000 1.940 130 A HA -0.272 3.963 4.320 -0.141 0.000 0.219 130 A C 2.306 179.620 177.584 -0.450 0.000 1.176 130 A CA 1.921 53.634 52.037 -0.540 0.000 0.631 130 A CB -0.505 17.874 19.000 -1.034 0.000 0.814 130 A HN 0.652 nan 8.150 nan 0.000 0.446 131 Q N -1.865 117.751 119.800 -0.307 0.000 2.297 131 Q HA -0.192 4.063 4.340 -0.141 0.000 0.208 131 Q C 1.293 177.080 176.000 -0.355 0.000 0.981 131 Q CA 1.887 57.544 55.803 -0.244 0.000 0.876 131 Q CB -0.558 27.906 28.738 -0.457 0.000 0.921 131 Q HN 0.816 nan 8.270 nan 0.000 0.446 132 Y N -0.104 120.156 120.300 -0.067 0.000 2.462 132 Y HA 0.248 4.713 4.550 -0.142 0.000 0.261 132 Y C 1.778 177.605 175.900 -0.121 0.000 1.146 132 Y CA -0.528 57.521 58.100 -0.085 0.000 1.283 132 Y CB 0.358 38.765 38.460 -0.088 0.000 1.090 132 Y HN 0.017 nan 8.280 nan 0.000 0.526 133 I N -0.524 120.023 120.570 -0.039 0.000 2.133 133 I HA -0.298 3.787 4.170 -0.141 0.000 0.238 133 I C 2.255 178.287 176.117 -0.142 0.000 1.074 133 I CA 1.144 62.383 61.300 -0.103 0.000 1.342 133 I CB -0.271 37.637 38.000 -0.153 0.000 1.053 133 I HN 0.221 nan 8.210 nan 0.000 0.404 134 L N 1.649 122.783 121.223 -0.148 0.000 2.017 134 L HA -0.059 4.196 4.340 -0.141 0.000 0.208 134 L C -0.545 176.175 176.870 -0.250 0.000 1.073 134 L CA 2.253 56.942 54.840 -0.251 0.000 0.745 134 L CB -1.790 40.146 42.059 -0.206 0.000 0.894 134 L HN 0.033 nan 8.230 nan 0.000 0.432 135 P HA -0.182 nan 4.420 nan 0.000 0.216 135 P C 1.568 178.811 177.300 -0.095 0.000 1.153 135 P CA 2.160 65.209 63.100 -0.085 0.000 0.858 135 P CB -0.203 31.496 31.700 -0.002 0.000 0.789 136 A N -1.245 121.517 122.820 -0.096 0.000 1.898 136 A HA -0.183 4.052 4.320 -0.141 0.000 0.216 136 A C 2.208 179.706 177.584 -0.142 0.000 1.181 136 A CA 1.816 53.781 52.037 -0.121 0.000 0.620 136 A CB -1.417 17.499 19.000 -0.140 0.000 0.819 136 A HN 0.104 nan 8.150 nan 0.000 0.442 137 M N -1.297 118.184 119.600 -0.197 0.000 2.086 137 M HA -0.171 4.225 4.480 -0.141 0.000 0.261 137 M C 2.348 178.566 176.300 -0.137 0.000 1.067 137 M CA 2.000 57.174 55.300 -0.210 0.000 1.116 137 M CB -0.262 32.085 32.600 -0.422 0.000 1.348 137 M HN 0.421 nan 8.290 nan 0.000 0.407 138 R N 1.141 121.481 120.500 -0.267 0.000 2.073 138 R HA -0.114 4.141 4.340 -0.141 0.000 0.234 138 R C 1.552 177.926 176.300 0.123 0.000 1.134 138 R CA 1.902 57.989 56.100 -0.022 0.000 0.952 138 R CB -0.835 29.417 30.300 -0.081 0.000 0.850 138 R HN 0.341 nan 8.270 nan 0.000 0.433 139 N N 0.248 118.968 118.700 0.032 0.000 2.188 139 N HA -0.077 4.578 4.740 -0.141 0.000 0.184 139 N C 1.829 177.371 175.510 0.053 0.000 1.018 139 N CA 1.594 54.667 53.050 0.039 0.000 0.858 139 N CB -0.135 38.349 38.487 -0.005 0.000 0.989 139 N HN 0.306 nan 8.380 nan 0.000 0.426 140 I N -0.146 120.448 120.570 0.039 0.000 2.252 140 I HA -0.280 3.805 4.170 -0.141 0.000 0.245 140 I C 2.184 178.361 176.117 0.101 0.000 1.102 140 I CA 0.896 62.221 61.300 0.041 0.000 1.385 140 I CB -0.278 37.712 38.000 -0.017 0.000 1.064 140 I HN 0.058 nan 8.210 nan 0.000 0.414 141 Y N 2.242 122.594 120.300 0.086 0.000 2.165 141 Y HA -0.313 4.152 4.550 -0.142 0.000 0.286 141 Y C 2.380 178.317 175.900 0.063 0.000 1.155 141 Y CA 1.805 59.974 58.100 0.116 0.000 1.164 141 Y CB -0.283 38.345 38.460 0.279 0.000 0.978 141 Y HN 0.198 nan 8.280 nan 0.000 0.513 142 N N 0.452 119.253 118.700 0.168 0.000 2.120 142 N HA -0.186 4.470 4.740 -0.141 0.000 0.188 142 N C 1.984 177.464 175.510 -0.049 0.000 1.024 142 N CA 1.552 54.639 53.050 0.061 0.000 0.852 142 N CB -0.844 37.708 38.487 0.108 0.000 1.003 142 N HN 0.532 nan 8.380 nan 0.000 0.424 143 A N 1.020 123.821 122.820 -0.031 0.000 1.898 143 A HA -0.028 4.207 4.320 -0.141 0.000 0.216 143 A C 2.384 179.901 177.584 -0.111 0.000 1.181 143 A CA 0.887 52.895 52.037 -0.048 0.000 0.620 143 A CB -0.719 18.276 19.000 -0.009 0.000 0.819 143 A HN 0.212 nan 8.150 nan 0.000 0.442 144 L N -0.801 120.325 121.223 -0.161 0.000 2.056 144 L HA -0.142 4.113 4.340 -0.141 0.000 0.207 144 L C 2.911 179.608 176.870 -0.289 0.000 1.078 144 L CA 1.458 56.158 54.840 -0.234 0.000 0.749 144 L CB -0.393 41.520 42.059 -0.244 0.000 0.901 144 L HN 0.492 nan 8.230 nan 0.000 0.433 145 S N -0.772 114.700 115.700 -0.379 0.000 2.382 145 S HA -0.173 4.212 4.470 -0.141 0.000 0.228 145 S C 2.181 176.672 174.600 -0.183 0.000 1.027 145 S CA 1.712 59.699 58.200 -0.354 0.000 0.991 145 S CB -0.069 62.865 63.200 -0.443 0.000 0.823 145 S HN 0.396 nan 8.310 nan 0.000 0.469 146 S N 1.089 116.707 115.700 -0.136 0.000 2.399 146 S HA 0.094 4.479 4.470 -0.141 0.000 0.231 146 S C 1.938 176.492 174.600 -0.077 0.000 1.022 146 S CA 0.958 59.110 58.200 -0.080 0.000 0.983 146 S CB -0.377 62.791 63.200 -0.054 0.000 0.803 146 S HN 0.684 nan 8.310 nan 0.000 0.480 147 A N 0.211 122.967 122.820 -0.108 0.000 2.218 147 A HA 0.494 4.729 4.320 -0.141 0.000 0.209 147 A C 1.608 179.127 177.584 -0.108 0.000 1.168 147 A CA 0.757 52.732 52.037 -0.103 0.000 0.804 147 A CB -0.653 18.262 19.000 -0.141 0.000 0.834 147 A HN 0.860 nan 8.150 nan 0.000 0.482 148 G N -1.112 107.616 108.800 -0.120 0.000 2.136 148 G HA2 -0.224 3.651 3.960 -0.141 0.000 0.242 148 G HA3 -0.224 3.651 3.960 -0.141 0.000 0.242 148 G C 0.507 175.324 174.900 -0.138 0.000 0.989 148 G CA 0.456 45.499 45.100 -0.096 0.000 0.682 148 G HN 0.530 nan 8.290 nan 0.000 0.522 149 L N 0.629 121.708 121.223 -0.239 0.000 2.693 149 L HA 0.142 4.398 4.340 -0.141 0.000 0.235 149 L C 2.637 179.353 176.870 -0.256 0.000 1.127 149 L CA 0.610 55.247 54.840 -0.339 0.000 0.914 149 L CB 0.105 41.827 42.059 -0.563 0.000 1.193 149 L HN 0.414 nan 8.230 nan 0.000 0.502 150 Q N 1.500 121.157 119.800 -0.239 0.000 2.439 150 Q HA -0.187 4.069 4.340 -0.141 0.000 0.211 150 Q C 1.070 177.032 176.000 -0.062 0.000 0.978 150 Q CA 2.076 57.734 55.803 -0.241 0.000 0.897 150 Q CB -0.666 27.780 28.738 -0.487 0.000 0.956 150 Q HN 0.795 nan 8.270 nan 0.000 0.483 151 N N -0.100 118.572 118.700 -0.047 0.000 2.258 151 N HA -0.161 4.494 4.740 -0.141 0.000 0.183 151 N C 1.936 177.457 175.510 0.017 0.000 1.029 151 N CA 0.658 53.715 53.050 0.011 0.000 0.857 151 N CB -0.467 38.031 38.487 0.018 0.000 1.008 151 N HN 0.234 nan 8.380 nan 0.000 0.433 152 Q N 0.194 119.992 119.800 -0.002 0.000 2.187 152 Q HA 0.151 4.406 4.340 -0.141 0.000 0.199 152 Q C -0.089 175.904 176.000 -0.012 0.000 0.957 152 Q CA 0.657 56.477 55.803 0.029 0.000 0.857 152 Q CB 0.251 29.067 28.738 0.129 0.000 0.929 152 Q HN 0.464 nan 8.270 nan 0.000 0.453 153 I N 2.684 123.220 120.570 -0.057 0.000 2.347 153 I HA 0.250 4.336 4.170 -0.141 0.000 0.283 153 I C -0.736 175.405 176.117 0.040 0.000 1.058 153 I CA -0.473 60.808 61.300 -0.031 0.000 1.202 153 I CB 1.148 39.087 38.000 -0.102 0.000 1.386 153 I HN -0.033 nan 8.210 nan 0.000 0.475 154 K N 4.511 124.982 120.400 0.119 0.000 2.144 154 K HA 0.579 4.814 4.320 -0.141 0.000 0.270 154 K C -0.624 176.162 176.600 0.309 0.000 1.005 154 K CA -0.668 55.766 56.287 0.246 0.000 0.932 154 K CB 2.248 34.944 32.500 0.328 0.000 1.021 154 K HN 0.244 nan 8.250 nan 0.000 0.462 155 V N 1.665 121.753 119.914 0.289 0.000 2.398 155 V HA 0.345 4.380 4.120 -0.141 0.000 0.286 155 V C -0.068 176.170 176.094 0.240 0.000 1.026 155 V CA -0.280 62.181 62.300 0.268 0.000 0.868 155 V CB 1.328 33.360 31.823 0.349 0.000 0.982 155 V HN 0.865 nan 8.190 nan 0.000 0.443 156 S N 2.896 118.678 115.700 0.136 0.000 2.880 156 S HA 0.766 5.152 4.470 -0.141 0.000 0.308 156 S C -0.723 173.873 174.600 -0.007 0.000 1.195 156 S CA -0.157 58.081 58.200 0.064 0.000 0.866 156 S CB 2.253 65.448 63.200 -0.008 0.000 1.254 156 S HN 0.834 nan 8.310 nan 0.000 0.571 157 T N 0.257 114.783 114.554 -0.047 0.000 2.900 157 T HA 0.724 4.989 4.350 -0.141 0.000 0.303 157 T C -1.537 173.112 174.700 -0.084 0.000 1.142 157 T CA -0.093 61.962 62.100 -0.075 0.000 1.007 157 T CB 1.299 70.110 68.868 -0.096 0.000 1.156 157 T HN 0.978 nan 8.240 nan 0.000 0.490 158 A N 2.917 125.689 122.820 -0.080 0.000 2.276 158 A HA 0.759 4.994 4.320 -0.141 0.000 0.316 158 A C 0.072 177.617 177.584 -0.065 0.000 1.229 158 A CA -0.526 51.468 52.037 -0.071 0.000 0.851 158 A CB 0.281 19.250 19.000 -0.052 0.000 1.165 158 A HN 1.273 nan 8.150 nan 0.000 0.513 159 V N 0.705 120.582 119.914 -0.063 0.000 3.019 159 V HA 0.818 4.853 4.120 -0.141 0.000 0.317 159 V C -0.480 175.595 176.094 -0.030 0.000 1.094 159 V CA -0.809 61.454 62.300 -0.062 0.000 1.000 159 V CB 1.654 33.427 31.823 -0.083 0.000 1.060 159 V HN 0.943 nan 8.190 nan 0.000 0.443 160 D N 0.040 120.423 120.400 -0.028 0.000 2.388 160 D HA 0.411 4.966 4.640 -0.141 0.000 0.254 160 D C 1.052 177.358 176.300 0.009 0.000 1.111 160 D CA 0.118 54.116 54.000 -0.003 0.000 0.993 160 D CB 1.222 42.006 40.800 -0.026 0.000 1.118 160 D HN 0.797 nan 8.370 nan 0.000 0.502 161 T N -3.558 111.012 114.554 0.027 0.000 3.160 161 T HA 0.116 4.381 4.350 -0.141 0.000 0.257 161 T C 1.881 176.600 174.700 0.032 0.000 1.147 161 T CA 0.105 62.226 62.100 0.034 0.000 1.064 161 T CB -0.683 68.206 68.868 0.034 0.000 0.949 161 T HN 0.556 nan 8.240 nan 0.000 0.526 162 G N 2.032 110.839 108.800 0.010 0.000 2.498 162 G HA2 -0.121 3.754 3.960 -0.141 0.000 0.219 162 G HA3 -0.121 3.754 3.960 -0.141 0.000 0.219 162 G C 1.575 176.493 174.900 0.031 0.000 1.119 162 G CA 0.899 46.002 45.100 0.004 0.000 0.766 162 G HN 0.686 nan 8.290 nan 0.000 0.552 163 V N -1.263 118.683 119.914 0.053 0.000 2.913 163 V HA 0.198 4.233 4.120 -0.141 0.000 0.260 163 V C 1.245 177.479 176.094 0.233 0.000 1.098 163 V CA 0.418 62.780 62.300 0.104 0.000 1.121 163 V CB -0.651 31.203 31.823 0.053 0.000 0.714 163 V HN 0.193 nan 8.190 nan 0.000 0.487 164 L N 1.238 122.563 121.223 0.169 0.000 2.349 164 L HA 0.573 4.828 4.340 -0.141 0.000 0.275 164 L C 1.555 178.464 176.870 0.066 0.000 1.115 164 L CA 0.331 55.237 54.840 0.110 0.000 0.820 164 L CB 0.984 43.062 42.059 0.032 0.000 1.135 164 L HN 0.256 nan 8.230 nan 0.000 0.445 165 G N 1.546 110.376 108.800 0.051 0.000 2.558 165 G HA2 -0.003 3.872 3.960 -0.141 0.000 0.218 165 G HA3 -0.003 3.872 3.960 -0.141 0.000 0.218 165 G C 0.363 175.272 174.900 0.015 0.000 1.567 165 G CA 0.362 45.480 45.100 0.031 0.000 0.950 165 G HN 0.589 nan 8.290 nan 0.000 0.517 166 T N -0.909 113.647 114.554 0.003 0.000 2.919 166 T HA 0.428 4.693 4.350 -0.141 0.000 0.302 166 T C 0.689 175.383 174.700 -0.010 0.000 1.031 166 T CA 0.486 62.589 62.100 0.005 0.000 1.127 166 T CB 1.546 70.413 68.868 -0.002 0.000 0.952 166 T HN 0.733 nan 8.240 nan 0.000 0.540 167 S N 0.604 116.315 115.700 0.019 0.000 2.820 167 S HA 0.168 4.553 4.470 -0.141 0.000 0.265 167 S C -0.542 174.092 174.600 0.056 0.000 1.043 167 S CA -0.766 57.438 58.200 0.006 0.000 1.245 167 S CB -0.308 62.897 63.200 0.008 0.000 1.187 167 S HN 0.817 nan 8.310 nan 0.000 0.673 168 Y N 3.917 124.192 120.300 -0.041 0.000 2.361 168 Y HA 0.703 5.168 4.550 -0.142 0.000 0.337 168 Y C -2.774 173.113 175.900 -0.022 0.000 0.965 168 Y CA -1.991 56.089 58.100 -0.034 0.000 1.091 168 Y CB 1.604 40.056 38.460 -0.013 0.000 1.182 168 Y HN 0.044 nan 8.280 nan 0.000 0.450 169 P HA 0.252 nan 4.420 nan 0.000 0.275 169 P C -2.452 174.682 177.300 -0.276 0.000 1.270 169 P CA -1.329 61.381 63.100 -0.650 0.000 0.791 169 P CB 0.600 31.982 31.700 -0.530 0.000 1.089 170 P HA -0.178 nan 4.420 nan 0.000 0.217 170 P C 1.732 178.945 177.300 -0.145 0.000 1.148 170 P CA 2.000 64.945 63.100 -0.257 0.000 0.828 170 P CB -0.379 31.007 31.700 -0.524 0.000 0.783 171 S N -0.858 114.788 115.700 -0.090 0.000 2.474 171 S HA -0.037 4.348 4.470 -0.141 0.000 0.235 171 S C 1.905 176.474 174.600 -0.052 0.000 0.997 171 S CA 0.927 59.108 58.200 -0.032 0.000 0.949 171 S CB -1.171 62.063 63.200 0.058 0.000 0.766 171 S HN 0.118 nan 8.310 nan 0.000 0.517 172 A N 1.456 124.227 122.820 -0.082 0.000 2.238 172 A HA 0.492 4.727 4.320 -0.141 0.000 0.208 172 A C 1.372 178.908 177.584 -0.081 0.000 1.177 172 A CA 0.240 52.234 52.037 -0.072 0.000 0.804 172 A CB -1.170 17.785 19.000 -0.074 0.000 0.823 172 A HN 0.650 nan 8.150 nan 0.000 0.482 173 G N -0.073 108.664 108.800 -0.105 0.000 2.178 173 G HA2 0.462 4.337 3.960 -0.141 0.000 0.244 173 G HA3 0.462 4.337 3.960 -0.141 0.000 0.244 173 G C -0.069 174.714 174.900 -0.195 0.000 1.213 173 G CA 0.612 45.625 45.100 -0.145 0.000 0.912 173 G HN 1.185 nan 8.290 nan 0.000 0.474 174 A N 2.437 125.132 122.820 -0.209 0.000 2.547 174 A HA 0.688 4.923 4.320 -0.141 0.000 0.297 174 A C -0.721 176.747 177.584 -0.194 0.000 1.056 174 A CA -0.827 51.069 52.037 -0.236 0.000 0.688 174 A CB 1.000 19.942 19.000 -0.096 0.000 1.282 174 A HN 0.526 nan 8.150 nan 0.000 0.400 175 F N 1.792 121.739 119.950 -0.004 0.000 2.459 175 F HA 0.394 4.835 4.527 -0.142 0.000 0.346 175 F C 1.706 177.505 175.800 -0.002 0.000 1.128 175 F CA 0.360 58.357 58.000 -0.004 0.000 1.268 175 F CB 0.789 39.789 39.000 -0.001 0.000 1.161 175 F HN 0.654 nan 8.300 nan 0.000 0.583 176 S N 0.591 116.415 115.700 0.207 0.000 2.580 176 S HA 0.034 4.420 4.470 -0.141 0.000 0.266 176 S C 1.175 175.833 174.600 0.096 0.000 1.354 176 S CA -0.283 57.983 58.200 0.109 0.000 1.008 176 S CB 0.815 64.061 63.200 0.077 0.000 0.898 176 S HN 0.588 nan 8.310 nan 0.000 0.555 177 S N 1.494 117.227 115.700 0.054 0.000 2.368 177 S HA -0.078 4.307 4.470 -0.141 0.000 0.225 177 S C 2.278 176.886 174.600 0.013 0.000 1.030 177 S CA 1.166 59.385 58.200 0.031 0.000 0.999 177 S CB -1.073 62.134 63.200 0.012 0.000 0.844 177 S HN 0.900 nan 8.310 nan 0.000 0.459 178 A N 1.460 124.291 122.820 0.020 0.000 1.877 178 A HA 0.089 4.325 4.320 -0.141 0.000 0.216 178 A C 2.348 179.968 177.584 0.059 0.000 1.186 178 A CA 1.757 53.808 52.037 0.023 0.000 0.620 178 A CB -1.090 17.934 19.000 0.039 0.000 0.822 178 A HN 0.523 nan 8.150 nan 0.000 0.443 179 A N -1.046 121.807 122.820 0.056 0.000 1.930 179 A HA -0.197 4.038 4.320 -0.141 0.000 0.217 179 A C 2.182 179.741 177.584 -0.042 0.000 1.175 179 A CA 1.703 53.752 52.037 0.021 0.000 0.627 179 A CB -0.554 18.436 19.000 -0.016 0.000 0.815 179 A HN 0.652 nan 8.150 nan 0.000 0.443 180 Q N -0.550 119.250 119.800 -0.001 0.000 2.124 180 Q HA -0.139 4.116 4.340 -0.141 0.000 0.202 180 Q C 2.174 178.142 176.000 -0.053 0.000 0.977 180 Q CA 1.361 57.164 55.803 -0.000 0.000 0.850 180 Q CB -0.314 28.472 28.738 0.080 0.000 0.901 180 Q HN 0.631 nan 8.270 nan 0.000 0.429 181 A N -0.317 122.444 122.820 -0.099 0.000 1.933 181 A HA -0.192 4.044 4.320 -0.141 0.000 0.218 181 A C 1.564 178.978 177.584 -0.283 0.000 1.175 181 A CA 1.312 53.220 52.037 -0.214 0.000 0.628 181 A CB -0.734 18.075 19.000 -0.318 0.000 0.814 181 A HN 0.559 nan 8.150 nan 0.000 0.444 182 Y N -0.847 119.385 120.300 -0.113 0.000 2.314 182 Y HA 0.120 4.586 4.550 -0.140 0.000 0.294 182 Y C 2.141 177.948 175.900 -0.156 0.000 1.119 182 Y CA 0.855 58.874 58.100 -0.135 0.000 1.179 182 Y CB -0.050 38.322 38.460 -0.147 0.000 1.025 182 Y HN 0.136 nan 8.280 nan 0.000 0.541 183 L N -1.368 119.821 121.223 -0.057 0.000 2.179 183 L HA -0.139 4.116 4.340 -0.141 0.000 0.208 183 L C 2.614 179.425 176.870 -0.097 0.000 1.096 183 L CA 0.933 55.664 54.840 -0.182 0.000 0.779 183 L CB -0.429 41.307 42.059 -0.539 0.000 0.922 183 L HN 0.163 nan 8.230 nan 0.000 0.443 184 S N 0.514 116.184 115.700 -0.050 0.000 2.353 184 S HA -0.088 4.297 4.470 -0.141 0.000 0.222 184 S C -0.345 174.259 174.600 0.007 0.000 1.035 184 S CA 1.537 59.740 58.200 0.004 0.000 1.025 184 S CB -0.838 62.368 63.200 0.011 0.000 0.902 184 S HN 0.167 nan 8.310 nan 0.000 0.440 185 P HA 0.009 nan 4.420 nan 0.000 0.217 185 P C 1.359 178.672 177.300 0.021 0.000 1.150 185 P CA 0.995 64.095 63.100 -0.001 0.000 0.832 185 P CB -0.134 31.547 31.700 -0.030 0.000 0.787 186 I N -1.162 119.406 120.570 -0.002 0.000 2.226 186 I HA -0.188 3.897 4.170 -0.141 0.000 0.245 186 I C 2.181 178.354 176.117 0.093 0.000 1.100 186 I CA 1.233 62.541 61.300 0.012 0.000 1.374 186 I CB -0.569 37.406 38.000 -0.043 0.000 1.057 186 I HN -0.192 nan 8.210 nan 0.000 0.413 187 V N 0.426 120.374 119.914 0.056 0.000 2.427 187 V HA -0.305 3.731 4.120 -0.141 0.000 0.248 187 V C 2.435 178.580 176.094 0.084 0.000 1.051 187 V CA 1.937 64.283 62.300 0.076 0.000 1.048 187 V CB -0.660 31.213 31.823 0.084 0.000 0.666 187 V HN 0.523 nan 8.190 nan 0.000 0.456 188 Q N -0.450 119.398 119.800 0.080 0.000 2.084 188 Q HA -0.264 3.991 4.340 -0.141 0.000 0.202 188 Q C 2.140 178.184 176.000 0.074 0.000 0.978 188 Q CA 2.280 58.123 55.803 0.066 0.000 0.844 188 Q CB -0.276 28.496 28.738 0.057 0.000 0.898 188 Q HN 0.626 nan 8.270 nan 0.000 0.426 189 F N 0.658 120.576 119.950 -0.054 0.000 2.102 189 F HA -0.174 4.267 4.527 -0.142 0.000 0.298 189 F C 1.691 177.435 175.800 -0.093 0.000 1.105 189 F CA 1.373 59.316 58.000 -0.095 0.000 1.239 189 F CB -0.128 38.812 39.000 -0.100 0.000 0.991 189 F HN 0.061 nan 8.300 nan 0.000 0.474 190 L N -0.003 121.270 121.223 0.082 0.000 2.017 190 L HA -0.218 4.038 4.340 -0.141 0.000 0.208 190 L C 2.825 179.661 176.870 -0.057 0.000 1.073 190 L CA 1.250 56.090 54.840 -0.000 0.000 0.745 190 L CB -1.309 40.802 42.059 0.085 0.000 0.894 190 L HN 0.260 nan 8.230 nan 0.000 0.432 191 A N -0.667 122.142 122.820 -0.018 0.000 1.902 191 A HA -0.183 4.052 4.320 -0.141 0.000 0.217 191 A C 2.494 180.042 177.584 -0.059 0.000 1.181 191 A CA 2.058 54.089 52.037 -0.011 0.000 0.623 191 A CB -0.572 18.438 19.000 0.017 0.000 0.818 191 A HN 0.379 nan 8.150 nan 0.000 0.443 192 S N 0.547 116.176 115.700 -0.118 0.000 2.402 192 S HA -0.091 4.294 4.470 -0.141 0.000 0.229 192 S C 1.400 175.878 174.600 -0.203 0.000 1.021 192 S CA 1.250 59.358 58.200 -0.153 0.000 0.974 192 S CB -0.275 62.814 63.200 -0.186 0.000 0.800 192 S HN 0.679 nan 8.310 nan 0.000 0.484 193 N N 0.403 118.918 118.700 -0.308 0.000 2.280 193 N HA 0.177 4.832 4.740 -0.141 0.000 0.192 193 N C 1.026 176.490 175.510 -0.077 0.000 1.109 193 N CA 0.660 53.548 53.050 -0.270 0.000 0.855 193 N CB 0.334 38.478 38.487 -0.571 0.000 0.974 193 N HN 0.425 nan 8.380 nan 0.000 0.482 194 G N 0.370 109.142 108.800 -0.047 0.000 2.221 194 G HA2 -0.207 3.668 3.960 -0.141 0.000 0.265 194 G HA3 -0.207 3.668 3.960 -0.141 0.000 0.265 194 G C 0.071 175.011 174.900 0.067 0.000 1.041 194 G CA 0.446 45.560 45.100 0.024 0.000 0.807 194 G HN 0.618 nan 8.290 nan 0.000 0.502 195 A N 0.136 122.988 122.820 0.053 0.000 2.306 195 A HA 0.971 5.207 4.320 -0.141 0.000 0.330 195 A C -1.629 176.018 177.584 0.106 0.000 1.146 195 A CA -1.336 50.771 52.037 0.116 0.000 0.827 195 A CB 1.843 20.909 19.000 0.110 0.000 1.178 195 A HN 0.235 nan 8.150 nan 0.000 0.490 196 P HA 0.441 nan 4.420 nan 0.000 0.280 196 P C -0.963 176.338 177.300 0.000 0.000 1.272 196 P CA -0.544 62.592 63.100 0.059 0.000 0.819 196 P CB 0.959 32.680 31.700 0.036 0.000 1.122 197 L N 1.274 122.492 121.223 -0.008 0.000 2.312 197 L HA 0.346 4.601 4.340 -0.141 0.000 0.281 197 L C -0.798 176.018 176.870 -0.091 0.000 1.070 197 L CA -0.501 54.314 54.840 -0.041 0.000 0.805 197 L CB 0.020 42.068 42.059 -0.017 0.000 1.174 197 L HN 0.108 nan 8.230 nan 0.000 0.434 198 L N 5.916 127.070 121.223 -0.113 0.000 2.289 198 L HA 0.589 4.844 4.340 -0.141 0.000 0.285 198 L C -0.603 176.218 176.870 -0.082 0.000 1.049 198 L CA -0.039 54.725 54.840 -0.126 0.000 0.804 198 L CB 1.658 43.614 42.059 -0.171 0.000 1.195 198 L HN 0.365 nan 8.230 nan 0.000 0.428 199 V N 2.940 122.817 119.914 -0.061 0.000 2.577 199 V HA 0.452 4.487 4.120 -0.141 0.000 0.303 199 V C -0.480 175.606 176.094 -0.013 0.000 1.042 199 V CA -1.061 61.214 62.300 -0.042 0.000 0.872 199 V CB 1.981 33.764 31.823 -0.066 0.000 0.998 199 V HN 0.622 nan 8.190 nan 0.000 0.423 200 N N 3.061 121.767 118.700 0.010 0.000 2.411 200 N HA 0.442 5.097 4.740 -0.141 0.000 0.259 200 N C -0.693 174.838 175.510 0.035 0.000 1.103 200 N CA -0.062 53.007 53.050 0.032 0.000 0.954 200 N CB 1.862 40.416 38.487 0.111 0.000 1.085 200 N HN 0.455 nan 8.380 nan 0.000 0.485 201 V N 3.690 123.560 119.914 -0.073 0.000 2.443 201 V HA 0.320 4.355 4.120 -0.141 0.000 0.293 201 V C -1.085 174.963 176.094 -0.078 0.000 1.021 201 V CA -0.665 61.624 62.300 -0.018 0.000 0.848 201 V CB 0.684 32.470 31.823 -0.063 0.000 0.998 201 V HN 0.503 nan 8.190 nan 0.000 0.424 202 Y N 5.545 125.960 120.300 0.191 0.000 2.646 202 Y HA 0.349 4.812 4.550 -0.144 0.000 0.334 202 Y C -1.816 174.175 175.900 0.151 0.000 1.004 202 Y CA -1.918 56.311 58.100 0.215 0.000 1.301 202 Y CB 1.853 40.529 38.460 0.360 0.000 1.093 202 Y HN 0.481 nan 8.280 nan 0.000 0.530 203 P HA -0.297 nan 4.420 nan 0.000 0.217 203 P C 1.553 178.923 177.300 0.118 0.000 1.148 203 P CA 1.542 64.736 63.100 0.157 0.000 0.834 203 P CB 0.068 31.878 31.700 0.183 0.000 0.783 204 Y N -0.518 119.689 120.300 -0.155 0.000 2.114 204 Y HA -0.259 4.209 4.550 -0.136 0.000 0.282 204 Y C 1.918 177.570 175.900 -0.414 0.000 1.165 204 Y CA 1.706 59.416 58.100 -0.649 0.000 1.148 204 Y CB -1.055 36.712 38.460 -1.154 0.000 0.972 204 Y HN -0.142 nan 8.280 nan 0.000 0.504 205 F N -0.823 119.061 119.950 -0.110 0.000 2.367 205 F HA -0.082 4.359 4.527 -0.143 0.000 0.298 205 F C 2.596 178.307 175.800 -0.148 0.000 1.094 205 F CA 1.311 59.195 58.000 -0.194 0.000 1.409 205 F CB -0.837 38.124 39.000 -0.065 0.000 1.064 205 F HN -0.063 nan 8.300 nan 0.000 0.528 206 S N -0.922 114.834 115.700 0.094 0.000 2.383 206 S HA -0.213 4.173 4.470 -0.141 0.000 0.227 206 S C 1.870 176.484 174.600 0.023 0.000 1.026 206 S CA 0.943 59.178 58.200 0.058 0.000 0.981 206 S CB -0.550 62.696 63.200 0.077 0.000 0.818 206 S HN 0.495 nan 8.310 nan 0.000 0.472 207 Y N 2.904 123.131 120.300 -0.121 0.000 2.133 207 Y HA -0.198 4.268 4.550 -0.141 0.000 0.287 207 Y C 2.770 178.557 175.900 -0.188 0.000 1.134 207 Y CA 2.029 60.058 58.100 -0.119 0.000 1.133 207 Y CB -1.058 37.348 38.460 -0.090 0.000 0.987 207 Y HN 0.366 nan 8.280 nan 0.000 0.502 208 T N -2.798 111.472 114.554 -0.473 0.000 2.915 208 T HA -0.024 4.242 4.350 -0.141 0.000 0.269 208 T C 2.086 176.607 174.700 -0.299 0.000 1.071 208 T CA 0.990 62.791 62.100 -0.498 0.000 1.132 208 T CB -1.068 67.504 68.868 -0.493 0.000 0.878 208 T HN 0.402 nan 8.240 nan 0.000 0.479 209 G N 1.218 109.903 108.800 -0.191 0.000 2.572 209 G HA2 0.071 3.946 3.960 -0.141 0.000 0.216 209 G HA3 0.071 3.946 3.960 -0.141 0.000 0.216 209 G C 0.548 175.375 174.900 -0.121 0.000 1.133 209 G CA -0.187 44.844 45.100 -0.115 0.000 0.791 209 G HN 0.621 nan 8.290 nan 0.000 0.538 210 N N 0.859 119.463 118.700 -0.159 0.000 2.672 210 N HA 0.260 4.915 4.740 -0.141 0.000 0.295 210 N C -2.986 172.424 175.510 -0.167 0.000 1.924 210 N CA -0.975 52.000 53.050 -0.125 0.000 0.851 210 N CB 2.083 40.530 38.487 -0.067 0.000 1.281 210 N HN 0.076 nan 8.380 nan 0.000 0.494 211 P HA 0.111 nan 4.420 nan 0.000 0.268 211 P C 1.045 178.280 177.300 -0.109 0.000 1.204 211 P CA 0.898 63.871 63.100 -0.212 0.000 0.768 211 P CB 1.024 32.610 31.700 -0.190 0.000 0.842 212 G N 2.468 111.226 108.800 -0.070 0.000 2.234 212 G HA2 -0.329 3.546 3.960 -0.141 0.000 0.260 212 G HA3 -0.329 3.546 3.960 -0.141 0.000 0.260 212 G C 0.873 175.761 174.900 -0.019 0.000 0.987 212 G CA 0.702 45.785 45.100 -0.028 0.000 0.625 212 G HN 0.609 nan 8.290 nan 0.000 0.532 213 Q N -0.784 119.001 119.800 -0.026 0.000 2.499 213 Q HA 0.410 4.665 4.340 -0.141 0.000 0.213 213 Q C 0.880 176.896 176.000 0.026 0.000 0.929 213 Q CA 0.019 55.808 55.803 -0.024 0.000 0.904 213 Q CB 0.332 29.038 28.738 -0.053 0.000 1.052 213 Q HN 0.387 nan 8.270 nan 0.000 0.589 214 I N 2.965 123.579 120.570 0.074 0.000 2.325 214 I HA 0.178 4.264 4.170 -0.141 0.000 0.291 214 I C 0.184 176.490 176.117 0.315 0.000 1.019 214 I CA -0.085 61.348 61.300 0.222 0.000 1.302 214 I CB 0.878 39.017 38.000 0.232 0.000 1.401 214 I HN 0.273 nan 8.210 nan 0.000 0.485 215 S N 5.845 121.740 115.700 0.326 0.000 2.617 215 S HA 0.242 4.628 4.470 -0.141 0.000 0.269 215 S C 0.920 175.710 174.600 0.318 0.000 1.292 215 S CA -0.615 57.770 58.200 0.308 0.000 1.010 215 S CB 1.773 65.083 63.200 0.183 0.000 0.944 215 S HN 0.519 nan 8.310 nan 0.000 0.536 216 L N 2.297 123.633 121.223 0.188 0.000 2.017 216 L HA 0.183 4.438 4.340 -0.141 0.000 0.208 216 L C -1.102 175.725 176.870 -0.073 0.000 1.073 216 L CA 1.658 56.398 54.840 -0.166 0.000 0.745 216 L CB -1.647 40.296 42.059 -0.193 0.000 0.894 216 L HN 0.556 nan 8.230 nan 0.000 0.432 217 P HA -0.232 nan 4.420 nan 0.000 0.215 217 P C 1.277 178.636 177.300 0.098 0.000 1.153 217 P CA 1.401 64.520 63.100 0.032 0.000 0.853 217 P CB -0.312 31.422 31.700 0.057 0.000 0.788 218 Y N 1.051 121.355 120.300 0.008 0.000 2.128 218 Y HA -0.225 4.242 4.550 -0.139 0.000 0.284 218 Y C 2.366 178.246 175.900 -0.033 0.000 1.154 218 Y CA 1.334 59.444 58.100 0.018 0.000 1.149 218 Y CB -1.270 37.228 38.460 0.063 0.000 0.976 218 Y HN -0.114 nan 8.280 nan 0.000 0.505 219 A N -0.288 122.509 122.820 -0.039 0.000 1.969 219 A HA -0.082 4.154 4.320 -0.141 0.000 0.218 219 A C 2.096 179.601 177.584 -0.132 0.000 1.169 219 A CA 1.568 53.552 52.037 -0.088 0.000 0.635 219 A CB -0.938 18.139 19.000 0.127 0.000 0.810 219 A HN 0.486 nan 8.150 nan 0.000 0.445 220 L N -2.275 118.855 121.223 -0.155 0.000 2.611 220 L HA 0.226 4.481 4.340 -0.141 0.000 0.229 220 L C 0.009 176.913 176.870 0.057 0.000 1.137 220 L CA -0.052 54.719 54.840 -0.115 0.000 0.901 220 L CB -0.216 41.697 42.059 -0.243 0.000 1.098 220 L HN 0.410 nan 8.230 nan 0.000 0.456 221 F N -1.131 118.787 119.950 -0.054 0.000 2.794 221 F HA -0.287 4.155 4.527 -0.142 0.000 0.335 221 F C 1.427 177.218 175.800 -0.015 0.000 0.653 221 F CA 1.074 59.041 58.000 -0.054 0.000 1.266 221 F CB -2.213 36.697 39.000 -0.149 0.000 1.666 221 F HN 0.241 nan 8.300 nan 0.000 0.314 222 T N -2.505 112.117 114.554 0.114 0.000 3.174 222 T HA 0.717 4.982 4.350 -0.141 0.000 0.269 222 T C 0.644 175.391 174.700 0.080 0.000 1.017 222 T CA 0.241 62.386 62.100 0.076 0.000 0.899 222 T CB 0.104 68.984 68.868 0.020 0.000 1.077 222 T HN 0.601 nan 8.240 nan 0.000 0.552 223 A N 1.352 124.244 122.820 0.121 0.000 2.445 223 A HA 0.557 4.792 4.320 -0.141 0.000 0.242 223 A C 0.485 178.128 177.584 0.100 0.000 1.075 223 A CA -0.406 51.706 52.037 0.125 0.000 0.777 223 A CB 0.126 19.246 19.000 0.200 0.000 1.013 223 A HN 0.431 nan 8.150 nan 0.000 0.493 224 S N 1.269 117.011 115.700 0.070 0.000 2.411 224 S HA 0.577 4.962 4.470 -0.141 0.000 0.294 224 S C 0.791 175.422 174.600 0.053 0.000 1.115 224 S CA 0.380 58.613 58.200 0.054 0.000 1.071 224 S CB 0.216 63.438 63.200 0.037 0.000 0.967 224 S HN 2.151 nan 8.310 nan 0.000 0.488 225 G N 2.245 111.081 108.800 0.060 0.000 2.698 225 G HA2 -0.207 3.668 3.960 -0.141 0.000 0.233 225 G HA3 -0.207 3.668 3.960 -0.141 0.000 0.233 225 G C -0.502 174.440 174.900 0.070 0.000 1.352 225 G CA -0.643 44.490 45.100 0.056 0.000 0.879 225 G HN 0.825 nan 8.290 nan 0.000 0.567 226 V N 0.709 120.660 119.914 0.061 0.000 2.470 226 V HA 0.283 4.319 4.120 -0.141 0.000 0.276 226 V C 1.646 177.768 176.094 0.047 0.000 1.040 226 V CA 0.295 62.641 62.300 0.077 0.000 1.008 226 V CB 1.016 32.882 31.823 0.072 0.000 0.990 226 V HN 0.839 nan 8.190 nan 0.000 0.477 227 V N 5.302 125.235 119.914 0.031 0.000 2.575 227 V HA 0.065 4.100 4.120 -0.141 0.000 0.242 227 V C 0.516 176.588 176.094 -0.037 0.000 1.045 227 V CA 0.827 63.053 62.300 -0.122 0.000 1.065 227 V CB 0.606 32.113 31.823 -0.528 0.000 0.717 227 V HN 0.625 nan 8.190 nan 0.000 0.467 228 V N 1.119 121.103 119.914 0.116 0.000 2.443 228 V HA 0.440 4.475 4.120 -0.141 0.000 0.293 228 V C -0.651 175.595 176.094 0.254 0.000 1.021 228 V CA -0.600 61.822 62.300 0.203 0.000 0.848 228 V CB 1.585 33.564 31.823 0.259 0.000 0.998 228 V HN 0.375 nan 8.190 nan 0.000 0.424 229 Q N 3.121 123.021 119.800 0.167 0.000 2.349 229 Q HA 0.347 4.603 4.340 -0.141 0.000 0.254 229 Q C -0.635 175.450 176.000 0.142 0.000 0.980 229 Q CA 0.138 56.029 55.803 0.146 0.000 0.924 229 Q CB 0.989 29.776 28.738 0.083 0.000 1.209 229 Q HN 0.727 nan 8.270 nan 0.000 0.445 230 D N 3.884 124.414 120.400 0.218 0.000 2.551 230 D HA 0.402 4.957 4.640 -0.141 0.000 0.294 230 D C 0.643 177.060 176.300 0.195 0.000 1.201 230 D CA 0.700 54.828 54.000 0.213 0.000 0.941 230 D CB -0.190 40.831 40.800 0.368 0.000 0.995 230 D HN 0.711 nan 8.370 nan 0.000 0.502 231 G N 3.403 112.250 108.800 0.078 0.000 2.596 231 G HA2 -0.395 3.481 3.960 -0.141 0.000 0.304 231 G HA3 -0.395 3.481 3.960 -0.141 0.000 0.304 231 G C 1.209 176.061 174.900 -0.080 0.000 1.189 231 G CA 0.252 45.354 45.100 0.003 0.000 0.986 231 G HN 0.496 nan 8.290 nan 0.000 0.548 232 R N -0.034 120.305 120.500 -0.269 0.000 2.235 232 R HA 0.156 4.411 4.340 -0.141 0.000 0.213 232 R C 0.522 176.560 176.300 -0.438 0.000 1.059 232 R CA 0.583 56.426 56.100 -0.428 0.000 0.997 232 R CB -0.085 29.820 30.300 -0.658 0.000 0.884 232 R HN 0.313 nan 8.270 nan 0.000 0.462 233 F N 0.594 120.549 119.950 0.008 0.000 2.410 233 F HA 0.209 4.652 4.527 -0.141 0.000 0.349 233 F C 0.377 176.109 175.800 -0.114 0.000 1.117 233 F CA -0.614 57.348 58.000 -0.064 0.000 1.104 233 F CB 1.589 40.606 39.000 0.029 0.000 1.122 233 F HN -0.284 nan 8.300 nan 0.000 0.483 234 S N 3.087 118.742 115.700 -0.075 0.000 2.437 234 S HA 0.424 4.809 4.470 -0.141 0.000 0.305 234 S C -1.174 173.266 174.600 -0.266 0.000 1.109 234 S CA -0.588 57.573 58.200 -0.064 0.000 1.099 234 S CB 0.377 63.571 63.200 -0.010 0.000 1.004 234 S HN 0.385 nan 8.310 nan 0.000 0.475 235 Y N 2.549 122.966 120.300 0.195 0.000 2.417 235 Y HA 0.304 4.769 4.550 -0.142 0.000 0.336 235 Y C 1.257 177.318 175.900 0.269 0.000 0.961 235 Y CA -0.385 57.863 58.100 0.247 0.000 1.215 235 Y CB 0.990 39.614 38.460 0.273 0.000 1.120 235 Y HN 0.607 nan 8.280 nan 0.000 0.499 236 Q N 2.848 122.857 119.800 0.347 0.000 2.396 236 Q HA 0.032 4.287 4.340 -0.141 0.000 0.209 236 Q C -0.883 175.372 176.000 0.425 0.000 0.906 236 Q CA 0.528 56.523 55.803 0.320 0.000 0.927 236 Q CB 0.399 29.273 28.738 0.228 0.000 1.069 236 Q HN 0.931 nan 8.270 nan 0.000 0.523 237 N N -1.732 117.215 118.700 0.413 0.000 2.416 237 N HA 0.155 4.810 4.740 -0.141 0.000 0.276 237 N C -0.006 175.374 175.510 -0.217 0.000 1.261 237 N CA -0.595 52.499 53.050 0.074 0.000 0.790 237 N CB 0.521 38.963 38.487 -0.075 0.000 1.554 237 N HN -0.131 nan 8.380 nan 0.000 0.481 238 L N 0.429 121.166 121.223 -0.811 0.000 2.156 238 L HA 0.266 4.521 4.340 -0.141 0.000 0.208 238 L C 1.509 178.244 176.870 -0.225 0.000 1.095 238 L CA 1.357 55.733 54.840 -0.773 0.000 0.770 238 L CB -1.030 40.554 42.059 -0.792 0.000 0.914 238 L HN 0.791 nan 8.230 nan 0.000 0.439 239 F N 0.612 120.368 119.950 -0.324 0.000 2.065 239 F HA -0.296 4.146 4.527 -0.141 0.000 0.298 239 F C 2.142 177.965 175.800 0.037 0.000 1.112 239 F CA 2.215 60.157 58.000 -0.097 0.000 1.212 239 F CB -0.326 38.625 39.000 -0.081 0.000 0.975 239 F HN 0.187 nan 8.300 nan 0.000 0.476 240 D N 0.429 120.995 120.400 0.278 0.000 2.117 240 D HA -0.158 4.397 4.640 -0.141 0.000 0.197 240 D C 2.361 178.819 176.300 0.264 0.000 0.987 240 D CA 1.479 55.700 54.000 0.367 0.000 0.829 240 D CB -0.661 40.479 40.800 0.566 0.000 0.961 240 D HN 0.413 nan 8.370 nan 0.000 0.460 241 A N 0.401 123.300 122.820 0.132 0.000 1.930 241 A HA -0.114 4.122 4.320 -0.141 0.000 0.217 241 A C 2.362 179.852 177.584 -0.156 0.000 1.175 241 A CA 0.851 52.776 52.037 -0.187 0.000 0.627 241 A CB -0.574 18.373 19.000 -0.089 0.000 0.815 241 A HN 0.196 nan 8.150 nan 0.000 0.443 242 I N -0.710 119.788 120.570 -0.120 0.000 2.233 242 I HA -0.169 3.916 4.170 -0.141 0.000 0.243 242 I C 2.328 178.345 176.117 -0.166 0.000 1.093 242 I CA 0.932 62.156 61.300 -0.127 0.000 1.380 242 I CB -0.341 37.592 38.000 -0.111 0.000 1.067 242 I HN 0.128 nan 8.210 nan 0.000 0.413 243 V N 0.788 120.558 119.914 -0.239 0.000 2.332 243 V HA -0.302 3.733 4.120 -0.141 0.000 0.248 243 V C 1.944 177.970 176.094 -0.113 0.000 1.055 243 V CA 2.002 64.147 62.300 -0.258 0.000 1.038 243 V CB -0.636 30.986 31.823 -0.335 0.000 0.651 243 V HN 0.395 nan 8.190 nan 0.000 0.450 244 D N -0.046 120.382 120.400 0.048 0.000 2.224 244 D HA -0.012 4.543 4.640 -0.141 0.000 0.205 244 D C 2.181 178.483 176.300 0.004 0.000 0.965 244 D CA 1.254 55.349 54.000 0.158 0.000 0.852 244 D CB -0.187 40.734 40.800 0.202 0.000 0.947 244 D HN 0.420 nan 8.370 nan 0.000 0.494 245 A N 0.353 123.116 122.820 -0.094 0.000 1.933 245 A HA -0.146 4.090 4.320 -0.141 0.000 0.218 245 A C 2.418 179.905 177.584 -0.163 0.000 1.175 245 A CA 1.174 53.136 52.037 -0.126 0.000 0.628 245 A CB -0.603 18.326 19.000 -0.119 0.000 0.814 245 A HN 0.157 nan 8.150 nan 0.000 0.444 246 V N -1.349 118.460 119.914 -0.175 0.000 2.358 246 V HA -0.225 3.810 4.120 -0.141 0.000 0.246 246 V C 2.276 178.247 176.094 -0.205 0.000 1.047 246 V CA 1.883 64.050 62.300 -0.222 0.000 1.035 246 V CB -1.047 30.645 31.823 -0.219 0.000 0.658 246 V HN 0.595 nan 8.190 nan 0.000 0.452 247 F N 0.803 120.701 119.950 -0.087 0.000 2.095 247 F HA -0.215 4.228 4.527 -0.141 0.000 0.298 247 F C 2.538 178.272 175.800 -0.109 0.000 1.104 247 F CA 1.400 59.358 58.000 -0.071 0.000 1.232 247 F CB -0.532 38.430 39.000 -0.063 0.000 0.987 247 F HN 0.119 nan 8.300 nan 0.000 0.475 248 A N -0.021 122.823 122.820 0.040 0.000 1.933 248 A HA -0.138 4.097 4.320 -0.141 0.000 0.218 248 A C 2.319 179.820 177.584 -0.138 0.000 1.175 248 A CA 1.720 53.729 52.037 -0.047 0.000 0.628 248 A CB -1.194 17.762 19.000 -0.074 0.000 0.814 248 A HN 0.344 nan 8.150 nan 0.000 0.444 249 A N -0.389 122.248 122.820 -0.305 0.000 1.898 249 A HA 0.021 4.256 4.320 -0.141 0.000 0.216 249 A C 2.142 179.472 177.584 -0.423 0.000 1.181 249 A CA 1.358 53.025 52.037 -0.616 0.000 0.620 249 A CB -0.551 17.613 19.000 -1.392 0.000 0.819 249 A HN 0.459 nan 8.150 nan 0.000 0.442 250 L N -0.570 120.545 121.223 -0.179 0.000 2.083 250 L HA -0.202 4.054 4.340 -0.141 0.000 0.209 250 L C 2.465 179.392 176.870 0.095 0.000 1.083 250 L CA 1.500 56.408 54.840 0.113 0.000 0.752 250 L CB -0.505 41.657 42.059 0.172 0.000 0.899 250 L HN 0.472 nan 8.230 nan 0.000 0.433 251 E N -0.189 120.042 120.200 0.052 0.000 2.265 251 E HA -0.188 4.078 4.350 -0.141 0.000 0.196 251 E C 2.120 178.742 176.600 0.037 0.000 0.996 251 E CA 0.654 57.083 56.400 0.049 0.000 0.832 251 E CB 0.043 29.764 29.700 0.034 0.000 0.756 251 E HN 0.462 nan 8.360 nan 0.000 0.491 252 R N 0.316 120.827 120.500 0.019 0.000 2.275 252 R HA -0.012 4.243 4.340 -0.141 0.000 0.199 252 R C 1.362 177.698 176.300 0.059 0.000 0.989 252 R CA 0.751 56.866 56.100 0.025 0.000 1.016 252 R CB 0.440 30.738 30.300 -0.004 0.000 0.918 252 R HN 0.080 nan 8.270 nan 0.000 0.473 253 V N -3.721 116.250 119.914 0.096 0.000 2.838 253 V HA 0.538 4.573 4.120 -0.141 0.000 0.363 253 V C 0.512 176.663 176.094 0.096 0.000 1.324 253 V CA -0.037 62.331 62.300 0.112 0.000 1.220 253 V CB 0.346 32.277 31.823 0.181 0.000 1.328 253 V HN 0.298 nan 8.190 nan 0.000 0.595 254 G N 0.083 108.928 108.800 0.075 0.000 2.147 254 G HA2 -0.134 3.741 3.960 -0.141 0.000 0.244 254 G HA3 -0.134 3.741 3.960 -0.141 0.000 0.244 254 G C 0.714 175.659 174.900 0.074 0.000 1.005 254 G CA 0.105 45.243 45.100 0.063 0.000 0.713 254 G HN 1.670 nan 8.290 nan 0.000 0.515 255 G N -0.856 108.001 108.800 0.096 0.000 3.899 255 G HA2 0.623 4.498 3.960 -0.141 0.000 0.293 255 G HA3 0.623 4.498 3.960 -0.141 0.000 0.293 255 G C 1.300 176.271 174.900 0.119 0.000 1.054 255 G CA 1.483 46.651 45.100 0.114 0.000 0.846 255 G HN 1.273 nan 8.290 nan 0.000 0.525 256 A N 1.242 124.115 122.820 0.089 0.000 1.978 256 A HA -0.092 4.144 4.320 -0.141 0.000 0.220 256 A C 1.819 179.449 177.584 0.076 0.000 1.170 256 A CA 1.524 53.606 52.037 0.077 0.000 0.636 256 A CB -0.240 18.789 19.000 0.048 0.000 0.810 256 A HN 0.437 nan 8.150 nan 0.000 0.448 257 N N -1.089 117.656 118.700 0.075 0.000 2.270 257 N HA 0.230 4.885 4.740 -0.141 0.000 0.198 257 N C -0.744 174.828 175.510 0.103 0.000 1.117 257 N CA -0.184 52.909 53.050 0.071 0.000 0.845 257 N CB 0.918 39.435 38.487 0.050 0.000 0.980 257 N HN 0.187 nan 8.380 nan 0.000 0.486 258 V N 1.669 121.666 119.914 0.138 0.000 2.432 258 V HA 0.455 4.490 4.120 -0.141 0.000 0.271 258 V C 0.522 176.767 176.094 0.252 0.000 1.046 258 V CA -0.888 61.506 62.300 0.157 0.000 0.945 258 V CB 0.674 32.578 31.823 0.134 0.000 0.992 258 V HN 0.173 nan 8.190 nan 0.000 0.471 259 A N 5.357 128.319 122.820 0.236 0.000 2.313 259 A HA 0.651 4.886 4.320 -0.141 0.000 0.261 259 A C -0.212 177.492 177.584 0.200 0.000 1.090 259 A CA -0.316 51.921 52.037 0.333 0.000 0.807 259 A CB 0.674 19.825 19.000 0.251 0.000 1.055 259 A HN 0.638 nan 8.150 nan 0.000 0.492 260 V N 1.600 121.596 119.914 0.138 0.000 2.398 260 V HA 0.369 4.404 4.120 -0.141 0.000 0.286 260 V C -0.272 175.844 176.094 0.036 0.000 1.026 260 V CA -0.425 61.808 62.300 -0.111 0.000 0.868 260 V CB 1.438 32.933 31.823 -0.546 0.000 0.982 260 V HN 0.596 nan 8.190 nan 0.000 0.443 261 V N 5.742 125.660 119.914 0.006 0.000 2.394 261 V HA 0.308 4.344 4.120 -0.141 0.000 0.282 261 V C 0.072 176.211 176.094 0.075 0.000 1.031 261 V CA -0.603 61.742 62.300 0.074 0.000 0.881 261 V CB 1.911 33.716 31.823 -0.031 0.000 0.982 261 V HN 0.615 nan 8.190 nan 0.000 0.451 262 V N 5.407 125.431 119.914 0.182 0.000 2.370 262 V HA 0.092 4.127 4.120 -0.141 0.000 0.257 262 V C 1.322 177.572 176.094 0.261 0.000 1.064 262 V CA 0.533 62.946 62.300 0.189 0.000 0.975 262 V CB 0.822 32.824 31.823 0.298 0.000 1.067 262 V HN 1.101 nan 8.190 nan 0.000 0.485 263 S N 2.809 118.582 115.700 0.123 0.000 2.558 263 S HA 0.239 4.624 4.470 -0.141 0.000 0.217 263 S C 0.379 175.061 174.600 0.137 0.000 0.975 263 S CA -0.172 58.055 58.200 0.045 0.000 0.912 263 S CB 0.105 63.236 63.200 -0.115 0.000 0.776 263 S HN 0.779 nan 8.310 nan 0.000 0.526 264 E N -0.012 120.279 120.200 0.152 0.000 2.354 264 E HA 0.596 4.861 4.350 -0.141 0.000 0.283 264 E C -1.767 174.797 176.600 -0.061 0.000 0.938 264 E CA -0.405 56.087 56.400 0.153 0.000 0.777 264 E CB 2.265 32.020 29.700 0.091 0.000 1.222 264 E HN 0.094 nan 8.360 nan 0.000 0.423 265 S N 0.739 116.454 115.700 0.026 0.000 2.548 265 S HA 0.811 5.196 4.470 -0.141 0.000 0.278 265 S C -1.050 173.724 174.600 0.289 0.000 1.150 265 S CA -0.016 58.137 58.200 -0.078 0.000 0.907 265 S CB 1.546 64.930 63.200 0.306 0.000 1.108 265 S HN 0.744 nan 8.310 nan 0.000 0.459 266 G N 2.338 111.353 108.800 0.358 0.000 2.489 266 G HA2 0.590 4.465 3.960 -0.141 0.000 0.305 266 G HA3 0.590 4.465 3.960 -0.141 0.000 0.305 266 G C -2.469 172.781 174.900 0.583 0.000 1.311 266 G CA -0.441 45.054 45.100 0.657 0.000 0.813 266 G HN 0.611 nan 8.290 nan 0.000 0.480 267 W N 1.653 123.113 121.300 0.266 0.000 3.211 267 W HA 0.494 5.066 4.660 -0.147 0.000 0.335 267 W C -2.792 173.397 176.519 -0.550 0.000 1.113 267 W CA -1.822 55.377 57.345 -0.244 0.000 1.235 267 W CB 2.424 31.748 29.460 -0.226 0.000 1.365 267 W HN 0.476 nan 8.180 nan 0.000 0.476 268 P HA 0.085 nan 4.420 nan 0.000 0.275 268 P C 0.450 177.536 177.300 -0.357 0.000 1.227 268 P CA 0.204 62.673 63.100 -1.050 0.000 0.781 268 P CB 1.470 32.378 31.700 -1.321 0.000 0.906 269 S N 1.273 116.867 115.700 -0.177 0.000 2.556 269 S HA 0.521 4.906 4.470 -0.141 0.000 0.216 269 S C 0.586 175.181 174.600 -0.008 0.000 0.970 269 S CA 0.129 58.319 58.200 -0.017 0.000 0.912 269 S CB -0.154 63.098 63.200 0.087 0.000 0.790 269 S HN 0.770 nan 8.310 nan 0.000 0.504 270 A N -0.866 121.921 122.820 -0.057 0.000 2.540 270 A HA 0.684 4.919 4.320 -0.141 0.000 0.291 270 A C 0.646 178.208 177.584 -0.038 0.000 1.083 270 A CA -0.191 51.840 52.037 -0.011 0.000 0.650 270 A CB -0.225 18.797 19.000 0.037 0.000 1.292 270 A HN 1.390 nan 8.150 nan 0.000 0.435 271 G N -1.789 107.012 108.800 0.003 0.000 2.176 271 G HA2 0.202 4.077 3.960 -0.141 0.000 0.253 271 G HA3 0.202 4.077 3.960 -0.141 0.000 0.253 271 G C 1.226 176.136 174.900 0.017 0.000 0.979 271 G CA 1.370 46.477 45.100 0.012 0.000 0.641 271 G HN 2.265 nan 8.290 nan 0.000 0.530 272 G N -0.774 108.035 108.800 0.015 0.000 3.264 272 G HA2 0.790 4.665 3.960 -0.141 0.000 0.168 272 G HA3 0.790 4.665 3.960 -0.141 0.000 0.168 272 G C 0.792 175.727 174.900 0.057 0.000 1.145 272 G CA 0.355 45.483 45.100 0.046 0.000 0.855 272 G HN 1.195 nan 8.290 nan 0.000 0.629 273 G N -1.126 107.721 108.800 0.079 0.000 2.516 273 G HA2 0.473 4.349 3.960 -0.141 0.000 0.276 273 G HA3 0.473 4.349 3.960 -0.141 0.000 0.276 273 G C 1.388 176.346 174.900 0.096 0.000 1.390 273 G CA 0.837 45.985 45.100 0.079 0.000 1.050 273 G HN 1.113 nan 8.290 nan 0.000 0.519 274 A N -1.212 121.668 122.820 0.099 0.000 2.019 274 A HA 0.029 4.264 4.320 -0.141 0.000 0.219 274 A C 1.985 179.649 177.584 0.133 0.000 1.164 274 A CA 1.690 53.786 52.037 0.098 0.000 0.644 274 A CB -0.212 18.838 19.000 0.084 0.000 0.805 274 A HN 0.430 nan 8.150 nan 0.000 0.449 275 E N -0.075 120.245 120.200 0.200 0.000 2.489 275 E HA 0.203 4.468 4.350 -0.141 0.000 0.193 275 E C 0.644 177.474 176.600 0.384 0.000 1.057 275 E CA 0.586 57.155 56.400 0.282 0.000 0.866 275 E CB -0.367 29.550 29.700 0.362 0.000 0.916 275 E HN 0.479 nan 8.360 nan 0.000 0.500 276 A N 1.802 124.765 122.820 0.239 0.000 2.805 276 A HA 0.352 4.587 4.320 -0.141 0.000 0.301 276 A C 0.246 177.886 177.584 0.092 0.000 1.557 276 A CA -0.126 51.980 52.037 0.114 0.000 1.254 276 A CB -0.521 18.455 19.000 -0.041 0.000 1.114 276 A HN 0.068 nan 8.150 nan 0.000 0.553 277 S N 0.124 115.898 115.700 0.123 0.000 2.627 277 S HA 0.554 4.940 4.470 -0.141 0.000 0.283 277 S C 0.914 175.507 174.600 -0.012 0.000 1.127 277 S CA 0.125 58.355 58.200 0.050 0.000 0.863 277 S CB 1.053 64.276 63.200 0.039 0.000 1.121 277 S HN 0.942 nan 8.310 nan 0.000 0.479 278 T N -1.171 113.374 114.554 -0.015 0.000 2.867 278 T HA -0.106 4.160 4.350 -0.141 0.000 0.268 278 T C 1.924 176.487 174.700 -0.229 0.000 1.057 278 T CA 1.710 63.771 62.100 -0.066 0.000 1.136 278 T CB -0.825 68.090 68.868 0.080 0.000 0.874 278 T HN 0.628 nan 8.240 nan 0.000 0.466 279 S N 1.909 117.522 115.700 -0.146 0.000 2.348 279 S HA -0.172 4.213 4.470 -0.141 0.000 0.221 279 S C 2.122 176.553 174.600 -0.283 0.000 1.033 279 S CA 1.466 59.558 58.200 -0.179 0.000 1.010 279 S CB -0.715 62.422 63.200 -0.106 0.000 0.891 279 S HN 0.552 nan 8.310 nan 0.000 0.442 280 N N 1.568 120.100 118.700 -0.280 0.000 2.216 280 N HA 0.104 4.759 4.740 -0.141 0.000 0.183 280 N C 1.843 176.922 175.510 -0.718 0.000 1.017 280 N CA 1.221 53.984 53.050 -0.479 0.000 0.861 280 N CB -0.862 37.399 38.487 -0.378 0.000 0.986 280 N HN 0.506 nan 8.380 nan 0.000 0.428 281 A N 0.972 123.479 122.820 -0.521 0.000 1.902 281 A HA -0.188 4.047 4.320 -0.141 0.000 0.217 281 A C 2.172 179.311 177.584 -0.743 0.000 1.181 281 A CA 1.408 53.159 52.037 -0.478 0.000 0.623 281 A CB -0.639 18.146 19.000 -0.359 0.000 0.818 281 A HN 0.364 nan 8.150 nan 0.000 0.443 282 Q N -0.731 118.450 119.800 -1.031 0.000 2.050 282 Q HA -0.169 4.086 4.340 -0.141 0.000 0.202 282 Q C 2.058 177.828 176.000 -0.383 0.000 0.980 282 Q CA 2.191 57.549 55.803 -0.742 0.000 0.840 282 Q CB -0.304 28.142 28.738 -0.486 0.000 0.898 282 Q HN 0.597 nan 8.270 nan 0.000 0.424 283 T N 0.102 114.439 114.554 -0.362 0.000 2.708 283 T HA -0.206 4.059 4.350 -0.141 0.000 0.266 283 T C 1.384 175.938 174.700 -0.245 0.000 1.037 283 T CA 1.542 63.475 62.100 -0.278 0.000 1.146 283 T CB -0.579 68.121 68.868 -0.279 0.000 0.865 283 T HN 0.437 nan 8.240 nan 0.000 0.435 284 Y N 2.579 122.653 120.300 -0.377 0.000 2.114 284 Y HA -0.170 4.293 4.550 -0.145 0.000 0.284 284 Y C 2.337 178.205 175.900 -0.054 0.000 1.143 284 Y CA 1.466 59.454 58.100 -0.186 0.000 1.135 284 Y CB -0.411 37.904 38.460 -0.242 0.000 0.980 284 Y HN 0.099 nan 8.280 nan 0.000 0.499 285 N N 0.024 118.693 118.700 -0.051 0.000 2.216 285 N HA -0.162 4.493 4.740 -0.141 0.000 0.183 285 N C 1.823 177.188 175.510 -0.242 0.000 1.017 285 N CA 1.353 54.363 53.050 -0.066 0.000 0.861 285 N CB -0.522 38.049 38.487 0.141 0.000 0.986 285 N HN 0.421 nan 8.380 nan 0.000 0.428 286 Q N 1.265 120.911 119.800 -0.256 0.000 2.084 286 Q HA 0.001 4.256 4.340 -0.141 0.000 0.202 286 Q C 1.350 177.133 176.000 -0.361 0.000 0.978 286 Q CA 1.456 57.084 55.803 -0.293 0.000 0.844 286 Q CB -0.232 28.359 28.738 -0.245 0.000 0.898 286 Q HN 0.231 nan 8.270 nan 0.000 0.426 287 N N -0.169 118.276 118.700 -0.424 0.000 2.188 287 N HA -0.132 4.524 4.740 -0.141 0.000 0.184 287 N C 1.470 176.376 175.510 -1.007 0.000 1.018 287 N CA 0.988 53.685 53.050 -0.588 0.000 0.858 287 N CB -0.421 37.792 38.487 -0.456 0.000 0.989 287 N HN 0.268 nan 8.380 nan 0.000 0.426 288 L N 1.122 121.691 121.223 -1.090 0.000 2.012 288 L HA -0.060 4.195 4.340 -0.141 0.000 0.210 288 L C 1.864 178.382 176.870 -0.587 0.000 1.073 288 L CA 1.393 55.605 54.840 -1.047 0.000 0.748 288 L CB -0.554 41.079 42.059 -0.710 0.000 0.891 288 L HN 0.115 nan 8.230 nan 0.000 0.431 289 I N -0.643 119.684 120.570 -0.405 0.000 2.208 289 I HA -0.306 3.779 4.170 -0.141 0.000 0.245 289 I C 2.438 178.410 176.117 -0.241 0.000 1.097 289 I CA 1.377 62.524 61.300 -0.255 0.000 1.363 289 I CB -0.317 37.552 38.000 -0.219 0.000 1.051 289 I HN 0.253 nan 8.210 nan 0.000 0.413 290 R N -0.849 119.477 120.500 -0.291 0.000 2.276 290 R HA -0.103 4.152 4.340 -0.141 0.000 0.203 290 R C 2.113 178.278 176.300 -0.225 0.000 1.017 290 R CA 0.569 56.531 56.100 -0.231 0.000 1.010 290 R CB -0.304 29.863 30.300 -0.222 0.000 0.900 290 R HN 0.528 nan 8.270 nan 0.000 0.469 291 H N 0.666 119.484 119.070 -0.420 0.000 2.418 291 H HA -0.005 4.465 4.556 -0.142 0.000 0.300 291 H C 1.897 177.103 175.328 -0.203 0.000 1.041 291 H CA 1.454 57.282 56.048 -0.365 0.000 1.364 291 H CB 0.426 29.788 29.762 -0.666 0.000 1.439 291 H HN 0.063 nan 8.280 nan 0.000 0.540 292 V N -0.533 119.312 119.914 -0.115 0.000 2.720 292 V HA -0.004 4.031 4.120 -0.141 0.000 0.256 292 V C 2.564 178.639 176.094 -0.031 0.000 1.082 292 V CA 1.596 63.899 62.300 0.005 0.000 1.101 292 V CB -1.454 30.383 31.823 0.023 0.000 0.693 292 V HN 0.396 nan 8.190 nan 0.000 0.479 293 G N 0.891 109.641 108.800 -0.083 0.000 2.462 293 G HA2 -0.079 3.796 3.960 -0.141 0.000 0.220 293 G HA3 -0.079 3.796 3.960 -0.141 0.000 0.220 293 G C 1.404 176.266 174.900 -0.064 0.000 1.121 293 G CA 0.738 45.804 45.100 -0.058 0.000 0.758 293 G HN 0.781 nan 8.290 nan 0.000 0.559 294 G N -0.401 108.320 108.800 -0.132 0.000 2.985 294 G HA2 0.432 4.308 3.960 -0.141 0.000 0.209 294 G HA3 0.432 4.308 3.960 -0.141 0.000 0.209 294 G C 1.076 175.938 174.900 -0.064 0.000 1.165 294 G CA 0.548 45.578 45.100 -0.117 0.000 0.776 294 G HN 1.187 nan 8.290 nan 0.000 0.541 295 G N -0.266 108.529 108.800 -0.008 0.000 2.601 295 G HA2 0.045 3.920 3.960 -0.141 0.000 0.252 295 G HA3 0.045 3.920 3.960 -0.141 0.000 0.252 295 G C 0.267 175.264 174.900 0.162 0.000 1.294 295 G CA 0.537 45.697 45.100 0.099 0.000 0.912 295 G HN 1.345 nan 8.290 nan 0.000 0.574 296 T N -2.300 112.369 114.554 0.192 0.000 2.949 296 T HA 0.729 4.994 4.350 -0.141 0.000 0.287 296 T C -1.426 173.331 174.700 0.095 0.000 1.034 296 T CA -0.735 61.506 62.100 0.234 0.000 1.018 296 T CB 2.383 71.439 68.868 0.313 0.000 1.135 296 T HN 0.338 nan 8.240 nan 0.000 0.532 297 P HA -0.040 nan 4.420 nan 0.000 0.216 297 P C 1.489 178.772 177.300 -0.029 0.000 1.153 297 P CA 1.123 64.225 63.100 0.003 0.000 0.858 297 P CB 0.092 31.655 31.700 -0.229 0.000 0.789 298 R N -1.272 119.066 120.500 -0.270 0.000 2.153 298 R HA 0.076 4.331 4.340 -0.141 0.000 0.218 298 R C 0.526 176.654 176.300 -0.287 0.000 1.072 298 R CA 0.746 56.559 56.100 -0.480 0.000 0.990 298 R CB 0.095 30.084 30.300 -0.517 0.000 0.889 298 R HN 0.076 nan 8.270 nan 0.000 0.452 299 R N 0.498 120.847 120.500 -0.252 0.000 2.653 299 R HA 0.177 4.432 4.340 -0.141 0.000 0.269 299 R C -2.290 173.961 176.300 -0.082 0.000 1.603 299 R CA -1.273 54.669 56.100 -0.265 0.000 1.671 299 R CB 1.337 31.279 30.300 -0.597 0.000 1.300 299 R HN 0.099 nan 8.270 nan 0.000 0.668 300 P HA 0.042 nan 4.420 nan 0.000 0.245 300 P C 1.174 178.474 177.300 0.001 0.000 1.206 300 P CA 0.492 63.594 63.100 0.004 0.000 0.781 300 P CB 0.437 32.148 31.700 0.018 0.000 0.994 301 G N -0.075 108.722 108.800 -0.006 0.000 2.484 301 G HA2 -0.129 3.746 3.960 -0.141 0.000 0.218 301 G HA3 -0.129 3.746 3.960 -0.141 0.000 0.218 301 G C 0.700 175.607 174.900 0.011 0.000 1.130 301 G CA 0.409 45.509 45.100 0.001 0.000 0.784 301 G HN 0.309 nan 8.290 nan 0.000 0.543 302 K N 0.087 120.500 120.400 0.022 0.000 2.477 302 K HA 0.325 4.561 4.320 -0.141 0.000 0.255 302 K C -0.793 175.844 176.600 0.062 0.000 0.952 302 K CA -0.812 55.501 56.287 0.043 0.000 0.826 302 K CB 1.919 34.454 32.500 0.057 0.000 1.331 302 K HN 0.062 nan 8.250 nan 0.000 0.437 303 E N 3.558 123.795 120.200 0.062 0.000 2.452 303 E HA -0.023 4.242 4.350 -0.141 0.000 0.261 303 E C -0.371 176.310 176.600 0.134 0.000 0.987 303 E CA -0.273 56.172 56.400 0.075 0.000 0.926 303 E CB 0.509 30.242 29.700 0.055 0.000 0.934 303 E HN 0.329 nan 8.360 nan 0.000 0.452 304 I N 4.379 125.057 120.570 0.181 0.000 2.396 304 I HA 0.012 4.097 4.170 -0.141 0.000 0.289 304 I C 0.623 176.874 176.117 0.222 0.000 1.056 304 I CA 0.196 61.651 61.300 0.258 0.000 1.365 304 I CB 0.788 39.021 38.000 0.390 0.000 1.407 304 I HN 0.718 nan 8.210 nan 0.000 0.509 305 E N 5.609 125.942 120.200 0.223 0.000 2.299 305 E HA 0.448 4.713 4.350 -0.141 0.000 0.272 305 E C -0.861 175.885 176.600 0.242 0.000 1.043 305 E CA -0.343 56.178 56.400 0.201 0.000 0.895 305 E CB 0.758 30.619 29.700 0.267 0.000 1.011 305 E HN 0.740 nan 8.360 nan 0.000 0.432 306 A N 4.782 127.687 122.820 0.142 0.000 2.475 306 A HA 0.546 4.781 4.320 -0.141 0.000 0.301 306 A C -1.914 175.698 177.584 0.047 0.000 1.059 306 A CA -0.627 51.542 52.037 0.221 0.000 0.710 306 A CB 0.934 20.072 19.000 0.230 0.000 1.288 306 A HN 0.625 nan 8.150 nan 0.000 0.408 307 Y N 1.314 121.733 120.300 0.198 0.000 2.326 307 Y HA 0.462 4.923 4.550 -0.148 0.000 0.331 307 Y C 0.179 176.224 175.900 0.241 0.000 0.962 307 Y CA -0.576 57.649 58.100 0.210 0.000 1.167 307 Y CB 1.467 40.051 38.460 0.208 0.000 1.148 307 Y HN 0.534 nan 8.280 nan 0.000 0.463 308 I N 4.352 125.119 120.570 0.329 0.000 2.533 308 I HA -0.036 4.049 4.170 -0.141 0.000 0.284 308 I C -0.328 176.030 176.117 0.401 0.000 1.109 308 I CA 0.120 61.626 61.300 0.343 0.000 1.412 308 I CB 0.323 38.492 38.000 0.282 0.000 1.396 308 I HN 0.487 nan 8.210 nan 0.000 0.543 309 F N 8.168 128.301 119.950 0.304 0.000 2.390 309 F HA 0.332 4.788 4.527 -0.118 0.000 0.361 309 F C 0.357 176.381 175.800 0.374 0.000 1.124 309 F CA -0.110 58.075 58.000 0.309 0.000 1.149 309 F CB 0.168 39.316 39.000 0.247 0.000 1.160 309 F HN 0.579 nan 8.300 nan 0.000 0.501 310 E N 3.697 123.855 120.200 -0.069 0.000 2.435 310 E HA 0.254 4.520 4.350 -0.141 0.000 0.272 310 E C -0.017 176.533 176.600 -0.082 0.000 1.031 310 E CA -0.963 55.277 56.400 -0.267 0.000 0.872 310 E CB 1.105 30.230 29.700 -0.959 0.000 1.588 310 E HN 0.465 nan 8.360 nan 0.000 0.460 311 M N -0.201 119.361 119.600 -0.063 0.000 2.099 311 M HA 0.241 4.636 4.480 -0.141 0.000 0.262 311 M C -0.566 175.485 176.300 -0.415 0.000 1.067 311 M CA 1.742 56.888 55.300 -0.258 0.000 1.124 311 M CB -0.028 32.351 32.600 -0.368 0.000 1.353 311 M HN 0.487 nan 8.290 nan 0.000 0.410 312 F N -0.271 119.755 119.950 0.127 0.000 2.577 312 F HA 0.389 4.649 4.527 -0.446 0.000 0.318 312 F C 0.097 175.943 175.800 0.077 0.000 1.065 312 F CA -1.663 56.409 58.000 0.120 0.000 0.929 312 F CB 0.514 39.603 39.000 0.148 0.000 1.237 312 F HN -0.184 nan 8.300 nan 0.000 0.468 313 N N 1.814 120.682 118.700 0.281 0.000 2.447 313 N HA 0.033 4.688 4.740 -0.141 0.000 0.263 313 N C -0.694 174.954 175.510 0.229 0.000 1.226 313 N CA 0.232 53.410 53.050 0.215 0.000 0.906 313 N CB 0.281 38.883 38.487 0.192 0.000 1.060 313 N HN 0.603 nan 8.380 nan 0.000 0.468 314 E N 1.258 121.576 120.200 0.197 0.000 2.063 314 E HA 0.069 4.335 4.350 -0.141 0.000 0.265 314 E C 0.398 177.080 176.600 0.136 0.000 0.919 314 E CA -0.537 55.961 56.400 0.164 0.000 0.756 314 E CB 0.453 30.250 29.700 0.161 0.000 1.120 314 E HN 0.498 nan 8.360 nan 0.000 0.414 315 N N 2.604 121.371 118.700 0.112 0.000 2.521 315 N HA -0.145 4.510 4.740 -0.141 0.000 0.188 315 N C 0.799 176.354 175.510 0.075 0.000 1.146 315 N CA 0.669 53.775 53.050 0.093 0.000 0.893 315 N CB 0.239 38.775 38.487 0.082 0.000 0.975 315 N HN 0.381 nan 8.380 nan 0.000 0.451 316 Q N -0.691 119.152 119.800 0.071 0.000 2.319 316 Q HA 0.173 4.428 4.340 -0.141 0.000 0.202 316 Q C -0.043 175.992 176.000 0.058 0.000 0.896 316 Q CA -0.097 55.739 55.803 0.055 0.000 0.942 316 Q CB 0.558 29.322 28.738 0.042 0.000 1.083 316 Q HN 0.170 nan 8.270 nan 0.000 0.510 317 K N 1.118 121.566 120.400 0.079 0.000 2.149 317 K HA 0.313 4.548 4.320 -0.141 0.000 0.245 317 K C 0.016 176.661 176.600 0.075 0.000 1.024 317 K CA -0.132 56.205 56.287 0.084 0.000 0.899 317 K CB 0.367 32.945 32.500 0.131 0.000 1.038 317 K HN 0.085 nan 8.250 nan 0.000 0.496 318 A N 0.790 123.650 122.820 0.067 0.000 2.540 318 A HA 0.232 4.467 4.320 -0.141 0.000 0.239 318 A C 0.740 178.367 177.584 0.071 0.000 1.061 318 A CA 0.546 52.617 52.037 0.057 0.000 0.758 318 A CB -0.388 18.639 19.000 0.045 0.000 0.991 318 A HN 0.641 nan 8.150 nan 0.000 0.502 319 G N 0.801 109.636 108.800 0.057 0.000 2.353 319 G HA2 0.557 4.433 3.960 -0.141 0.000 0.239 319 G HA3 0.557 4.433 3.960 -0.141 0.000 0.239 319 G C 0.818 175.756 174.900 0.063 0.000 1.295 319 G CA 0.748 45.883 45.100 0.058 0.000 0.884 319 G HN 2.301 nan 8.290 nan 0.000 0.537 320 G N 1.713 110.552 108.800 0.065 0.000 2.408 320 G HA2 -0.109 3.766 3.960 -0.141 0.000 0.204 320 G HA3 -0.109 3.766 3.960 -0.141 0.000 0.204 320 G C 1.224 176.160 174.900 0.060 0.000 1.186 320 G CA 0.391 45.527 45.100 0.060 0.000 1.139 320 G HN 1.514 nan 8.290 nan 0.000 0.563 321 I N -1.273 119.329 120.570 0.053 0.000 2.361 321 I HA 0.026 4.111 4.170 -0.141 0.000 0.251 321 I C 2.002 178.187 176.117 0.113 0.000 1.133 321 I CA 2.452 63.737 61.300 -0.025 0.000 1.413 321 I CB -0.364 37.591 38.000 -0.076 0.000 1.073 321 I HN 0.351 nan 8.210 nan 0.000 0.424 322 E N 1.428 121.789 120.200 0.268 0.000 2.338 322 E HA -0.164 4.101 4.350 -0.141 0.000 0.197 322 E C 1.953 178.766 176.600 0.354 0.000 1.007 322 E CA 0.883 57.533 56.400 0.416 0.000 0.849 322 E CB -0.254 29.598 29.700 0.252 0.000 0.774 322 E HN 0.739 nan 8.360 nan 0.000 0.506 323 Q N 0.127 120.056 119.800 0.215 0.000 2.444 323 Q HA 0.061 4.316 4.340 -0.141 0.000 0.206 323 Q C 0.370 176.468 176.000 0.163 0.000 0.948 323 Q CA 0.212 56.120 55.803 0.177 0.000 0.946 323 Q CB 0.305 29.118 28.738 0.125 0.000 1.027 323 Q HN 0.133 nan 8.270 nan 0.000 0.513 324 N N -0.618 118.161 118.700 0.131 0.000 2.517 324 N HA 0.120 4.775 4.740 -0.141 0.000 0.285 324 N C -0.634 174.833 175.510 -0.071 0.000 1.528 324 N CA 0.037 53.101 53.050 0.023 0.000 0.892 324 N CB 0.479 38.938 38.487 -0.046 0.000 1.356 324 N HN 0.101 nan 8.380 nan 0.000 0.495 325 F N 0.698 120.709 119.950 0.102 0.000 2.693 325 F HA 0.281 4.718 4.527 -0.149 0.000 0.303 325 F C 1.822 177.652 175.800 0.049 0.000 1.097 325 F CA -0.404 57.674 58.000 0.129 0.000 1.330 325 F CB 0.457 39.630 39.000 0.288 0.000 1.067 325 F HN -0.033 nan 8.300 nan 0.000 0.565 326 G N 0.256 109.131 108.800 0.125 0.000 2.442 326 G HA2 0.292 4.167 3.960 -0.141 0.000 0.249 326 G HA3 0.292 4.167 3.960 -0.141 0.000 0.249 326 G C 0.835 175.628 174.900 -0.177 0.000 1.263 326 G CA -0.412 44.688 45.100 -0.000 0.000 0.846 326 G HN 0.278 nan 8.290 nan 0.000 0.555 327 L N 0.736 121.795 121.223 -0.273 0.000 2.313 327 L HA 0.210 4.465 4.340 -0.141 0.000 0.214 327 L C 0.044 176.251 176.870 -1.106 0.000 1.119 327 L CA 0.643 55.061 54.840 -0.703 0.000 0.809 327 L CB -0.201 41.569 42.059 -0.480 0.000 0.933 327 L HN 0.344 nan 8.230 nan 0.000 0.449 328 F N -2.872 116.846 119.950 -0.387 0.000 2.565 328 F HA 0.400 5.061 4.527 0.223 0.000 0.313 328 F C -0.089 175.679 175.800 -0.053 0.000 1.091 328 F CA -1.260 56.589 58.000 -0.251 0.000 0.915 328 F CB 0.956 39.809 39.000 -0.244 0.000 1.208 328 F HN -0.300 nan 8.300 nan 0.000 0.453 329 Y N 2.254 122.721 120.300 0.279 0.000 2.330 329 Y HA 0.128 4.590 4.550 -0.147 0.000 0.341 329 Y C -1.303 174.800 175.900 0.338 0.000 1.278 329 Y CA -1.127 57.123 58.100 0.251 0.000 1.453 329 Y CB 0.134 38.683 38.460 0.147 0.000 1.342 329 Y HN 0.414 nan 8.280 nan 0.000 0.590 330 P HA -0.214 nan 4.420 nan 0.000 0.217 330 P C 0.538 177.891 177.300 0.089 0.000 1.148 330 P CA 1.864 65.039 63.100 0.125 0.000 0.828 330 P CB 0.064 31.808 31.700 0.073 0.000 0.783 331 N N -0.789 118.005 118.700 0.156 0.000 2.449 331 N HA -0.044 4.611 4.740 -0.141 0.000 0.191 331 N C 0.351 175.953 175.510 0.154 0.000 1.161 331 N CA 0.351 53.466 53.050 0.109 0.000 0.863 331 N CB -0.605 37.925 38.487 0.071 0.000 0.980 331 N HN 0.096 nan 8.380 nan 0.000 0.458 332 K N -2.034 118.524 120.400 0.264 0.000 3.548 332 K HA -0.250 3.986 4.320 -0.141 0.000 0.296 332 K C -0.153 176.645 176.600 0.330 0.000 1.324 332 K CA 0.775 57.224 56.287 0.269 0.000 0.976 332 K CB -1.449 31.114 32.500 0.106 0.000 1.294 332 K HN 0.548 nan 8.250 nan 0.000 0.464 333 Q N 2.301 122.298 119.800 0.327 0.000 2.300 333 Q HA 0.084 4.339 4.340 -0.141 0.000 0.280 333 Q C -2.449 173.772 176.000 0.369 0.000 1.033 333 Q CA -1.399 54.599 55.803 0.325 0.000 0.903 333 Q CB 0.628 29.541 28.738 0.292 0.000 1.195 333 Q HN -0.092 nan 8.270 nan 0.000 0.386 334 P HA -0.095 nan 4.420 nan 0.000 0.265 334 P C 0.168 177.318 177.300 -0.251 0.000 1.193 334 P CA 0.015 62.997 63.100 -0.196 0.000 0.765 334 P CB 0.749 32.323 31.700 -0.210 0.000 0.823 335 V N 2.466 121.969 119.914 -0.686 0.000 2.515 335 V HA -0.101 3.934 4.120 -0.141 0.000 0.250 335 V C 0.503 176.428 176.094 -0.281 0.000 1.058 335 V CA 1.579 63.447 62.300 -0.720 0.000 1.064 335 V CB -1.377 29.897 31.823 -0.915 0.000 0.675 335 V HN 0.586 nan 8.190 nan 0.000 0.461 336 Y N -2.624 117.540 120.300 -0.227 0.000 2.552 336 Y HA 0.674 5.153 4.550 -0.119 0.000 0.337 336 Y C -0.721 175.056 175.900 -0.204 0.000 1.094 336 Y CA -1.944 56.060 58.100 -0.160 0.000 1.028 336 Y CB 0.628 38.998 38.460 -0.150 0.000 1.321 336 Y HN -0.200 nan 8.280 nan 0.000 0.456 337 Q N 3.225 123.018 119.800 -0.012 0.000 2.313 337 Q HA 0.374 4.629 4.340 -0.141 0.000 0.266 337 Q C -0.720 175.211 176.000 -0.115 0.000 0.989 337 Q CA 0.125 55.879 55.803 -0.081 0.000 0.890 337 Q CB 1.579 30.294 28.738 -0.038 0.000 1.200 337 Q HN 0.601 nan 8.270 nan 0.000 0.396 338 I N 1.296 121.719 120.570 -0.246 0.000 2.619 338 I HA 0.197 4.282 4.170 -0.141 0.000 0.292 338 I C -0.371 175.445 176.117 -0.501 0.000 1.100 338 I CA -0.536 60.488 61.300 -0.459 0.000 1.043 338 I CB 2.246 39.757 38.000 -0.815 0.000 1.239 338 I HN 0.367 nan 8.210 nan 0.000 0.420 339 S N 5.787 121.234 115.700 -0.422 0.000 2.420 339 S HA 0.588 4.973 4.470 -0.141 0.000 0.313 339 S C -0.238 174.162 174.600 -0.333 0.000 1.079 339 S CA -0.385 57.658 58.200 -0.261 0.000 1.104 339 S CB 0.337 63.451 63.200 -0.144 0.000 0.969 339 S HN 0.256 nan 8.310 nan 0.000 0.471 340 F N 0.000 119.916 119.950 -0.056 0.000 2.286 340 F HA 0.000 4.465 4.527 -0.103 0.000 0.279 340 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 340 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574