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 1le9_1_B DATA FIRST_RESID 39 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHcED GVcTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 39 G C 0.000 174.862 174.900 -0.063 0.000 0.946 39 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 40 P HA 0.305 nan 4.420 nan 0.000 0.304 40 P C -0.671 176.496 177.300 -0.223 0.000 1.332 40 P CA 0.423 63.328 63.100 -0.324 0.000 0.807 40 P CB -0.054 31.431 31.700 -0.359 0.000 1.545 41 Y N -4.471 115.827 120.300 -0.004 0.000 2.744 41 Y HA 0.678 5.229 4.550 0.002 0.000 0.330 41 Y C -0.606 175.287 175.900 -0.011 0.000 1.263 41 Y CA -1.516 56.578 58.100 -0.010 0.000 1.065 41 Y CB 0.479 38.937 38.460 -0.004 0.000 1.306 41 Y HN 0.061 nan 8.280 nan 0.000 0.459 42 L N 1.130 122.551 121.223 0.330 0.000 2.365 42 L HA 0.577 4.918 4.340 0.002 0.000 0.267 42 L C -0.939 176.045 176.870 0.190 0.000 1.033 42 L CA -0.967 53.991 54.840 0.196 0.000 0.802 42 L CB 1.843 43.968 42.059 0.110 0.000 1.267 42 L HN 0.710 nan 8.230 nan 0.000 0.457 43 Q N 0.719 120.576 119.800 0.095 0.000 2.263 43 Q HA 0.270 4.611 4.340 0.002 0.000 0.262 43 Q C -0.248 175.750 176.000 -0.002 0.000 0.984 43 Q CA -0.519 55.309 55.803 0.042 0.000 0.813 43 Q CB 1.516 30.295 28.738 0.069 0.000 1.299 43 Q HN 0.461 nan 8.270 nan 0.000 0.428 44 I N 2.196 122.776 120.570 0.017 0.000 3.369 44 I HA -0.007 4.164 4.170 0.002 0.000 0.288 44 I C 1.123 177.243 176.117 0.005 0.000 1.321 44 I CA 0.282 61.600 61.300 0.029 0.000 1.358 44 I CB -1.182 36.882 38.000 0.106 0.000 1.038 44 I HN 0.668 nan 8.210 nan 0.000 0.516 45 L N 0.669 121.887 121.223 -0.007 0.000 3.210 45 L HA -0.383 3.958 4.340 0.002 0.000 0.221 45 L C 1.218 178.093 176.870 0.007 0.000 3.867 45 L CA 2.475 57.312 54.840 -0.004 0.000 0.726 45 L CB -0.960 41.089 42.059 -0.017 0.000 2.988 45 L HN 0.727 nan 8.230 nan 0.000 0.412 46 E N 0.079 120.286 120.200 0.012 0.000 2.149 46 E HA 0.242 4.593 4.350 0.002 0.000 0.255 46 E C -0.275 176.356 176.600 0.051 0.000 0.888 46 E CA -0.406 56.009 56.400 0.025 0.000 0.742 46 E CB 0.596 30.310 29.700 0.022 0.000 1.164 46 E HN 0.320 nan 8.360 nan 0.000 0.422 47 Q N 3.274 123.108 119.800 0.056 0.000 2.841 47 Q HA 0.195 4.536 4.340 0.002 0.000 0.198 47 Q C -1.970 174.065 176.000 0.058 0.000 1.135 47 Q CA -1.300 54.552 55.803 0.081 0.000 1.167 47 Q CB 0.027 28.801 28.738 0.060 0.000 1.288 47 Q HN 0.488 nan 8.270 nan 0.000 0.670 48 P HA 0.086 nan 4.420 nan 0.000 0.279 48 P C -0.380 176.917 177.300 -0.005 0.000 1.252 48 P CA -0.159 62.943 63.100 0.003 0.000 0.811 48 P CB 0.870 32.555 31.700 -0.026 0.000 1.035 49 K N 1.407 121.797 120.400 -0.017 0.000 2.362 49 K HA -0.240 4.081 4.320 0.002 0.000 0.202 49 K C 1.449 178.069 176.600 0.034 0.000 1.045 49 K CA 1.873 58.163 56.287 0.005 0.000 0.936 49 K CB -0.340 32.163 32.500 0.004 0.000 0.747 49 K HN 0.504 nan 8.250 nan 0.000 0.467 50 Q N -1.792 118.029 119.800 0.034 0.000 2.261 50 Q HA -0.275 4.065 4.340 0.002 0.000 0.155 50 Q C -1.008 175.092 176.000 0.167 0.000 0.598 50 Q CA 1.618 57.463 55.803 0.069 0.000 1.376 50 Q CB -0.332 28.454 28.738 0.080 0.000 1.356 50 Q HN 0.267 nan 8.270 nan 0.000 0.947 51 R N -2.358 118.222 120.500 0.134 0.000 2.663 51 R HA 0.496 4.837 4.340 0.002 0.000 0.267 51 R C 0.406 176.762 176.300 0.093 0.000 1.038 51 R CA -0.011 56.169 56.100 0.132 0.000 0.886 51 R CB 1.375 31.733 30.300 0.096 0.000 1.249 51 R HN 0.453 nan 8.270 nan 0.000 0.463 52 G N 0.801 109.642 108.800 0.069 0.000 2.232 52 G HA2 -0.266 3.695 3.960 0.002 0.000 0.226 52 G HA3 -0.266 3.695 3.960 0.002 0.000 0.226 52 G C -0.405 174.554 174.900 0.098 0.000 0.996 52 G CA 0.041 45.176 45.100 0.059 0.000 0.626 52 G HN 0.412 nan 8.290 nan 0.000 0.509 53 F N 3.041 122.958 119.950 -0.055 0.000 2.396 53 F HA 0.746 5.274 4.527 0.002 0.000 0.343 53 F C 0.612 176.313 175.800 -0.165 0.000 1.104 53 F CA -1.361 56.604 58.000 -0.058 0.000 1.161 53 F CB 0.952 39.949 39.000 -0.005 0.000 1.146 53 F HN 0.057 nan 8.300 nan 0.000 0.522 54 R N 6.365 126.385 120.500 -0.801 0.000 2.310 54 R HA 0.270 4.611 4.340 0.002 0.000 0.324 54 R C -1.111 174.740 176.300 -0.749 0.000 0.955 54 R CA -0.570 55.139 56.100 -0.652 0.000 0.830 54 R CB 0.408 30.480 30.300 -0.381 0.000 1.154 54 R HN 0.480 nan 8.270 nan 0.000 0.458 55 F N 2.598 122.294 119.950 -0.423 0.000 2.532 55 F HA 0.294 4.822 4.527 0.001 0.000 0.323 55 F C 1.189 176.830 175.800 -0.265 0.000 1.234 55 F CA 0.043 57.858 58.000 -0.308 0.000 1.323 55 F CB 0.309 39.235 39.000 -0.124 0.000 1.183 55 F HN 0.239 nan 8.300 nan 0.000 0.589 56 R N 0.197 120.705 120.500 0.012 0.000 2.725 56 R HA 0.355 4.696 4.340 0.002 0.000 0.277 56 R C -1.532 174.763 176.300 -0.010 0.000 0.987 56 R CA -0.963 55.142 56.100 0.009 0.000 0.901 56 R CB 1.839 32.161 30.300 0.036 0.000 1.207 56 R HN 0.458 nan 8.270 nan 0.000 0.463 57 Y N -0.343 119.963 120.300 0.010 0.000 2.374 57 Y HA 0.106 4.657 4.550 0.002 0.000 0.322 57 Y C 1.979 177.908 175.900 0.049 0.000 1.275 57 Y CA -0.574 57.551 58.100 0.042 0.000 1.307 57 Y CB 0.681 39.147 38.460 0.011 0.000 1.282 57 Y HN 0.252 nan 8.280 nan 0.000 0.509 58 V N -0.200 119.842 119.914 0.213 0.000 2.453 58 V HA -0.402 3.719 4.120 0.002 0.000 0.252 58 V C 1.991 178.165 176.094 0.133 0.000 1.068 58 V CA 2.039 64.423 62.300 0.140 0.000 1.070 58 V CB -1.416 30.476 31.823 0.115 0.000 0.664 58 V HN 1.105 nan 8.190 nan 0.000 0.461 59 C N 0.442 119.828 119.300 0.143 0.000 2.401 59 C HA -0.203 4.257 4.460 0.002 0.000 0.276 59 C C 2.475 177.530 174.990 0.108 0.000 1.233 59 C CA 0.854 59.928 59.018 0.094 0.000 1.753 59 C CB -1.406 26.362 27.740 0.047 0.000 2.029 59 C HN 0.527 nan 8.230 nan 0.000 0.478 60 E N 1.277 121.564 120.200 0.146 0.000 2.333 60 E HA 0.208 4.558 4.350 0.002 0.000 0.198 60 E C 2.109 178.881 176.600 0.287 0.000 1.007 60 E CA 0.984 57.518 56.400 0.224 0.000 0.845 60 E CB -0.608 29.186 29.700 0.155 0.000 0.766 60 E HN 0.744 nan 8.360 nan 0.000 0.507 61 G N 0.954 109.856 108.800 0.169 0.000 2.805 61 G HA2 -0.379 3.581 3.960 0.002 0.000 0.360 61 G HA3 -0.379 3.581 3.960 0.002 0.000 0.360 61 G C -1.380 173.542 174.900 0.037 0.000 1.164 61 G CA 0.609 45.767 45.100 0.097 0.000 0.954 61 G HN 0.336 nan 8.290 nan 0.000 0.597 62 P HA 0.285 nan 4.420 nan 0.000 0.275 62 P C 0.514 177.654 177.300 -0.267 0.000 1.239 62 P CA 0.752 63.759 63.100 -0.155 0.000 0.820 62 P CB 0.066 31.652 31.700 -0.190 0.000 0.909 63 S N -0.488 115.091 115.700 -0.202 0.000 2.568 63 S HA -0.001 4.470 4.470 0.002 0.000 0.282 63 S C 0.120 174.550 174.600 -0.285 0.000 1.338 63 S CA 0.308 58.430 58.200 -0.130 0.000 1.045 63 S CB -0.400 62.772 63.200 -0.046 0.000 0.873 63 S HN 0.465 nan 8.310 nan 0.000 0.516 64 H N 1.600 120.719 119.070 0.081 0.000 2.904 64 H HA 0.415 4.972 4.556 0.001 0.000 0.242 64 H C 0.510 175.908 175.328 0.116 0.000 1.193 64 H CA 0.209 56.300 56.048 0.073 0.000 0.946 64 H CB 0.468 30.256 29.762 0.044 0.000 2.135 64 H HN 1.021 nan 8.280 nan 0.000 0.652 65 G N -0.423 108.511 108.800 0.222 0.000 2.331 65 G HA2 0.247 4.208 3.960 0.002 0.000 0.479 65 G HA3 0.247 4.208 3.960 0.002 0.000 0.479 65 G C -0.701 174.362 174.900 0.271 0.000 1.262 65 G CA -0.537 44.711 45.100 0.246 0.000 1.029 65 G HN 0.483 nan 8.290 nan 0.000 0.487 66 G N -1.285 107.688 108.800 0.289 0.000 2.719 66 G HA2 0.680 4.641 3.960 0.002 0.000 0.298 66 G HA3 0.680 4.641 3.960 0.002 0.000 0.298 66 G C -0.591 174.394 174.900 0.142 0.000 1.433 66 G CA -0.307 44.950 45.100 0.262 0.000 1.034 66 G HN 1.495 nan 8.290 nan 0.000 0.517 67 L N 4.938 126.105 121.223 -0.093 0.000 2.780 67 L HA 0.156 4.497 4.340 0.002 0.000 0.275 67 L C -1.278 175.493 176.870 -0.165 0.000 1.153 67 L CA -0.739 53.810 54.840 -0.485 0.000 0.993 67 L CB -0.106 41.658 42.059 -0.491 0.000 1.319 67 L HN 0.297 nan 8.230 nan 0.000 0.479 68 P HA 0.105 nan 4.420 nan 0.000 0.270 68 P C -0.112 177.116 177.300 -0.119 0.000 1.227 68 P CA -0.255 62.755 63.100 -0.149 0.000 0.788 68 P CB 0.547 32.200 31.700 -0.078 0.000 0.926 69 G N -0.400 108.313 108.800 -0.145 0.000 2.477 69 G HA2 0.421 4.382 3.960 0.002 0.000 0.304 69 G HA3 0.421 4.382 3.960 0.002 0.000 0.304 69 G C 0.779 175.650 174.900 -0.048 0.000 1.175 69 G CA -0.327 44.730 45.100 -0.071 0.000 0.907 69 G HN 0.499 nan 8.290 nan 0.000 0.509 70 A N -0.081 122.729 122.820 -0.017 0.000 2.265 70 A HA 0.380 4.701 4.320 0.002 0.000 0.213 70 A C 1.579 179.155 177.584 -0.013 0.000 1.255 70 A CA 1.002 53.034 52.037 -0.008 0.000 0.862 70 A CB -0.074 18.929 19.000 0.006 0.000 0.852 70 A HN 0.436 nan 8.150 nan 0.000 0.484 71 S N -1.256 114.427 115.700 -0.028 0.000 2.728 71 S HA 0.150 4.621 4.470 0.002 0.000 0.257 71 S C 0.499 175.073 174.600 -0.044 0.000 1.060 71 S CA -0.297 57.886 58.200 -0.028 0.000 1.126 71 S CB 0.299 63.487 63.200 -0.021 0.000 1.099 71 S HN 0.404 nan 8.310 nan 0.000 0.617 72 S N 2.811 118.470 115.700 -0.069 0.000 2.552 72 S HA 0.132 4.603 4.470 0.002 0.000 0.289 72 S C 0.266 174.835 174.600 -0.051 0.000 1.304 72 S CA 0.431 58.578 58.200 -0.088 0.000 1.063 72 S CB 0.277 63.398 63.200 -0.132 0.000 0.848 72 S HN 0.227 nan 8.310 nan 0.000 0.499 73 E N 2.439 122.614 120.200 -0.042 0.000 3.832 73 E HA 0.095 4.445 4.350 0.002 0.000 0.250 73 E C 0.506 177.095 176.600 -0.019 0.000 1.215 73 E CA -0.196 56.190 56.400 -0.024 0.000 1.179 73 E CB 0.304 29.994 29.700 -0.017 0.000 1.270 73 E HN 0.818 nan 8.360 nan 0.000 0.405 74 K N 1.005 121.393 120.400 -0.020 0.000 10.611 74 K HA -0.314 4.007 4.320 0.002 0.000 0.501 74 K C 0.589 177.185 176.600 -0.007 0.000 0.444 74 K CA 2.160 58.441 56.287 -0.009 0.000 1.786 74 K CB -1.054 31.446 32.500 -0.000 0.000 0.803 74 K HN 0.281 nan 8.250 nan 0.000 1.210 75 N N 2.615 121.314 118.700 -0.003 0.000 2.747 75 N HA -0.015 4.726 4.740 0.002 0.000 0.252 75 N C -0.875 174.633 175.510 -0.003 0.000 1.352 75 N CA 0.805 53.856 53.050 0.001 0.000 0.960 75 N CB -0.243 38.247 38.487 0.004 0.000 1.303 75 N HN 0.292 nan 8.380 nan 0.000 0.518 76 K N 0.854 121.248 120.400 -0.011 0.000 2.672 76 K HA -0.009 4.312 4.320 0.002 0.000 0.355 76 K C -1.873 174.700 176.600 -0.045 0.000 1.397 76 K CA -0.332 55.945 56.287 -0.017 0.000 1.169 76 K CB -0.116 32.376 32.500 -0.013 0.000 1.405 76 K HN 0.060 nan 8.250 nan 0.000 0.447 77 K N 1.301 121.660 120.400 -0.069 0.000 2.371 77 K HA 0.716 5.037 4.320 0.002 0.000 0.251 77 K C -0.828 175.614 176.600 -0.264 0.000 0.934 77 K CA -0.333 55.857 56.287 -0.161 0.000 0.798 77 K CB 1.717 34.118 32.500 -0.166 0.000 1.204 77 K HN 0.503 nan 8.250 nan 0.000 0.427 78 S N 0.964 116.430 115.700 -0.390 0.000 2.874 78 S HA 0.693 5.164 4.470 0.002 0.000 0.318 78 S C -1.565 172.559 174.600 -0.795 0.000 1.109 78 S CA -0.682 57.275 58.200 -0.404 0.000 0.878 78 S CB 0.591 63.719 63.200 -0.119 0.000 1.307 78 S HN 0.439 nan 8.310 nan 0.000 0.592 79 Y N -0.603 119.708 120.300 0.018 0.000 2.552 79 Y HA 0.404 4.955 4.550 0.002 0.000 0.337 79 Y C -2.944 172.988 175.900 0.054 0.000 1.094 79 Y CA -2.392 55.728 58.100 0.034 0.000 1.028 79 Y CB 0.405 38.895 38.460 0.051 0.000 1.321 79 Y HN 0.337 nan 8.280 nan 0.000 0.456 80 P HA -0.042 nan 4.420 nan 0.000 0.253 80 P C -0.917 176.500 177.300 0.195 0.000 1.170 80 P CA 0.676 63.895 63.100 0.197 0.000 0.806 80 P CB 0.182 32.035 31.700 0.256 0.000 0.775 81 Q N 1.696 121.542 119.800 0.078 0.000 2.256 81 Q HA 0.500 4.841 4.340 0.002 0.000 0.257 81 Q C -0.228 175.708 176.000 -0.107 0.000 0.936 81 Q CA -0.949 54.848 55.803 -0.009 0.000 0.903 81 Q CB 1.673 30.404 28.738 -0.011 0.000 1.263 81 Q HN 0.193 nan 8.270 nan 0.000 0.440 82 V N 1.031 120.831 119.914 -0.191 0.000 3.166 82 V HA 0.715 4.836 4.120 0.002 0.000 0.317 82 V C -0.564 175.451 176.094 -0.132 0.000 1.136 82 V CA -0.939 61.223 62.300 -0.231 0.000 1.035 82 V CB 2.018 33.611 31.823 -0.383 0.000 1.110 82 V HN 0.738 nan 8.190 nan 0.000 0.450 83 K N 0.292 120.649 120.400 -0.071 0.000 2.598 83 K HA 0.633 4.954 4.320 0.002 0.000 0.271 83 K C -1.962 174.660 176.600 0.037 0.000 0.947 83 K CA -0.627 55.645 56.287 -0.024 0.000 0.854 83 K CB 2.050 34.549 32.500 -0.002 0.000 1.401 83 K HN 0.674 nan 8.250 nan 0.000 0.415 84 I N 1.414 121.997 120.570 0.021 0.000 3.076 84 I HA 0.386 4.557 4.170 0.002 0.000 0.313 84 I C 0.645 176.747 176.117 -0.024 0.000 1.053 84 I CA -0.973 60.333 61.300 0.008 0.000 1.048 84 I CB 1.569 39.546 38.000 -0.038 0.000 1.264 84 I HN 0.840 nan 8.210 nan 0.000 0.498 85 C N 0.561 119.729 119.300 -0.221 0.000 2.853 85 C HA 0.210 4.671 4.460 0.002 0.000 0.270 85 C C 1.052 175.945 174.990 -0.163 0.000 2.026 85 C CA -0.281 58.599 59.018 -0.230 0.000 1.864 85 C CB -0.406 27.011 27.740 -0.538 0.000 1.431 85 C HN 0.770 nan 8.230 nan 0.000 0.769 86 N N 1.351 119.897 118.700 -0.257 0.000 2.892 86 N HA 0.084 4.825 4.740 0.002 0.000 0.300 86 N C -0.641 174.872 175.510 0.005 0.000 1.211 86 N CA -0.154 52.835 53.050 -0.103 0.000 1.158 86 N CB -0.276 38.129 38.487 -0.136 0.000 1.455 86 N HN 0.661 nan 8.380 nan 0.000 0.524 87 Y N 0.989 121.232 120.300 -0.095 0.000 3.243 87 Y HA -0.221 4.330 4.550 0.002 0.000 0.357 87 Y C 0.092 175.967 175.900 -0.041 0.000 1.239 87 Y CA 0.392 58.457 58.100 -0.059 0.000 1.560 87 Y CB 0.440 38.874 38.460 -0.043 0.000 1.150 87 Y HN 0.164 nan 8.280 nan 0.000 0.628 88 V N 7.661 127.234 119.914 -0.569 0.000 2.771 88 V HA 0.301 4.422 4.120 0.002 0.000 0.355 88 V C 1.137 176.792 176.094 -0.733 0.000 1.289 88 V CA 0.097 62.088 62.300 -0.515 0.000 1.231 88 V CB -0.356 31.348 31.823 -0.198 0.000 1.396 88 V HN 1.449 nan 8.190 nan 0.000 0.628 89 G N 2.814 110.578 108.800 -1.726 0.000 2.672 89 G HA2 -0.254 3.707 3.960 0.002 0.000 0.332 89 G HA3 -0.254 3.707 3.960 0.002 0.000 0.332 89 G C -1.699 172.991 174.900 -0.351 0.000 1.213 89 G CA 0.568 45.119 45.100 -0.916 0.000 0.980 89 G HN 0.529 nan 8.290 nan 0.000 0.548 90 P HA 0.645 nan 4.420 nan 0.000 0.285 90 P C -0.626 176.732 177.300 0.098 0.000 1.269 90 P CA 0.659 63.770 63.100 0.019 0.000 0.844 90 P CB 1.974 33.747 31.700 0.121 0.000 1.094 91 A N 1.329 124.170 122.820 0.034 0.000 2.597 91 A HA 0.573 4.894 4.320 0.002 0.000 0.292 91 A C -1.304 176.124 177.584 -0.259 0.000 1.057 91 A CA -0.750 51.285 52.037 -0.003 0.000 0.674 91 A CB 1.321 20.326 19.000 0.009 0.000 1.278 91 A HN 0.594 nan 8.150 nan 0.000 0.416 92 K N 1.118 121.310 120.400 -0.347 0.000 2.307 92 K HA 0.682 5.003 4.320 0.002 0.000 0.263 92 K C -1.606 175.014 176.600 0.032 0.000 0.973 92 K CA -0.499 55.613 56.287 -0.291 0.000 0.846 92 K CB 1.711 33.894 32.500 -0.528 0.000 1.100 92 K HN 0.464 nan 8.250 nan 0.000 0.438 93 V N 5.902 125.841 119.914 0.042 0.000 2.313 93 V HA 0.293 4.414 4.120 0.002 0.000 0.278 93 V C -0.163 176.054 176.094 0.204 0.000 1.017 93 V CA -0.970 61.419 62.300 0.149 0.000 0.823 93 V CB 0.207 32.114 31.823 0.139 0.000 1.010 93 V HN 0.793 nan 8.190 nan 0.000 0.443 94 I N 3.744 124.426 120.570 0.187 0.000 2.428 94 I HA 0.819 4.990 4.170 0.002 0.000 0.296 94 I C -0.316 175.791 176.117 -0.016 0.000 0.985 94 I CA -0.507 60.808 61.300 0.025 0.000 1.260 94 I CB 1.774 39.598 38.000 -0.293 0.000 1.389 94 I HN 0.328 nan 8.210 nan 0.000 0.484 95 V N 6.522 126.377 119.914 -0.099 0.000 2.588 95 V HA 0.645 4.766 4.120 0.002 0.000 0.304 95 V C -0.811 175.123 176.094 -0.267 0.000 1.042 95 V CA -0.098 62.075 62.300 -0.212 0.000 0.877 95 V CB 1.684 33.309 31.823 -0.330 0.000 0.996 95 V HN 1.052 nan 8.190 nan 0.000 0.425 96 Q N 5.615 125.246 119.800 -0.281 0.000 2.433 96 Q HA 0.679 5.020 4.340 0.002 0.000 0.279 96 Q C -1.456 174.401 176.000 -0.238 0.000 1.105 96 Q CA -1.066 54.602 55.803 -0.225 0.000 0.815 96 Q CB 2.789 31.423 28.738 -0.174 0.000 1.403 96 Q HN 0.682 nan 8.270 nan 0.000 0.435 97 L N 2.389 123.495 121.223 -0.194 0.000 2.313 97 L HA 0.357 4.698 4.340 0.002 0.000 0.282 97 L C 0.255 177.054 176.870 -0.118 0.000 1.092 97 L CA -0.663 54.057 54.840 -0.200 0.000 0.831 97 L CB 0.896 42.816 42.059 -0.232 0.000 1.159 97 L HN 0.608 nan 8.230 nan 0.000 0.442 98 V N 0.325 120.170 119.914 -0.116 0.000 3.345 98 V HA 0.730 4.851 4.120 0.002 0.000 0.308 98 V C 0.263 176.366 176.094 0.015 0.000 1.168 98 V CA -0.557 61.718 62.300 -0.041 0.000 1.024 98 V CB 1.804 33.587 31.823 -0.067 0.000 1.211 98 V HN 0.758 nan 8.190 nan 0.000 0.461 99 T N -0.869 113.699 114.554 0.023 0.000 2.859 99 T HA 0.353 4.704 4.350 0.002 0.000 0.281 99 T C 0.264 174.948 174.700 -0.027 0.000 1.005 99 T CA -0.454 61.664 62.100 0.030 0.000 1.025 99 T CB 0.805 69.664 68.868 -0.016 0.000 0.977 99 T HN 0.860 nan 8.240 nan 0.000 0.458 100 N N 2.000 120.694 118.700 -0.010 0.000 3.115 100 N HA 0.145 4.886 4.740 0.002 0.000 0.305 100 N C 0.237 175.725 175.510 -0.038 0.000 1.305 100 N CA -0.271 52.760 53.050 -0.032 0.000 1.154 100 N CB -0.476 37.999 38.487 -0.020 0.000 1.454 100 N HN 0.859 nan 8.380 nan 0.000 0.551 101 G N 0.123 108.876 108.800 -0.077 0.000 2.498 101 G HA2 0.140 4.101 3.960 0.002 0.000 0.312 101 G HA3 0.140 4.101 3.960 0.002 0.000 0.312 101 G C 0.607 175.437 174.900 -0.118 0.000 1.230 101 G CA -0.528 44.515 45.100 -0.096 0.000 0.968 101 G HN 0.209 nan 8.290 nan 0.000 0.481 102 K N -0.180 120.163 120.400 -0.095 0.000 2.127 102 K HA -0.190 4.131 4.320 0.002 0.000 0.208 102 K C 0.814 177.344 176.600 -0.117 0.000 1.047 102 K CA 1.878 58.115 56.287 -0.083 0.000 0.927 102 K CB -0.178 32.287 32.500 -0.058 0.000 0.716 102 K HN 0.646 nan 8.250 nan 0.000 0.450 103 N N 1.297 119.872 118.700 -0.208 0.000 2.955 103 N HA 0.178 4.919 4.740 0.002 0.000 0.242 103 N C -0.851 174.350 175.510 -0.515 0.000 1.123 103 N CA -0.585 52.289 53.050 -0.293 0.000 0.949 103 N CB 0.620 38.937 38.487 -0.284 0.000 1.214 103 N HN -0.080 nan 8.380 nan 0.000 0.504 104 I N 1.736 122.169 120.570 -0.228 0.000 3.148 104 I HA -0.196 3.975 4.170 0.002 0.000 0.317 104 I C 0.535 176.646 176.117 -0.010 0.000 1.237 104 I CA 1.103 62.324 61.300 -0.132 0.000 1.423 104 I CB -1.296 36.674 38.000 -0.049 0.000 1.352 104 I HN 0.686 nan 8.210 nan 0.000 0.526 105 H N 4.929 123.981 119.070 -0.029 0.000 2.931 105 H HA 0.550 5.107 4.556 0.002 0.000 0.331 105 H C -0.481 174.825 175.328 -0.037 0.000 1.273 105 H CA -1.298 54.732 56.048 -0.030 0.000 1.171 105 H CB 1.945 31.685 29.762 -0.038 0.000 1.898 105 H HN 0.358 nan 8.280 nan 0.000 0.562 106 L N 1.483 122.764 121.223 0.097 0.000 2.367 106 L HA 0.120 4.461 4.340 0.002 0.000 0.275 106 L C 0.018 176.899 176.870 0.017 0.000 1.129 106 L CA 0.144 55.000 54.840 0.025 0.000 0.839 106 L CB 0.289 42.338 42.059 -0.017 0.000 1.133 106 L HN 0.483 nan 8.230 nan 0.000 0.453 107 H N 1.825 120.838 119.070 -0.095 0.000 2.481 107 H HA 0.286 4.843 4.556 0.001 0.000 0.339 107 H C 0.766 175.993 175.328 -0.168 0.000 1.131 107 H CA 0.060 56.017 56.048 -0.152 0.000 1.301 107 H CB 1.799 31.450 29.762 -0.186 0.000 1.476 107 H HN 0.770 nan 8.280 nan 0.000 0.529 108 A N 3.536 126.347 122.820 -0.014 0.000 1.902 108 A HA -0.118 4.203 4.320 0.002 0.000 0.217 108 A C 0.613 178.241 177.584 0.074 0.000 1.181 108 A CA 0.754 52.784 52.037 -0.011 0.000 0.623 108 A CB -1.041 17.898 19.000 -0.102 0.000 0.818 108 A HN 0.929 nan 8.150 nan 0.000 0.443 109 H N -0.116 119.027 119.070 0.122 0.000 3.107 109 H HA 0.182 4.739 4.556 0.001 0.000 0.342 109 H C 0.353 175.573 175.328 -0.181 0.000 1.076 109 H CA 0.475 56.406 56.048 -0.195 0.000 1.356 109 H CB 0.336 29.758 29.762 -0.568 0.000 1.281 109 H HN 0.347 nan 8.280 nan 0.000 0.604 110 S N 2.582 118.259 115.700 -0.039 0.000 2.449 110 S HA 0.194 4.665 4.470 0.002 0.000 0.310 110 S C -0.453 174.093 174.600 -0.090 0.000 1.096 110 S CA -0.985 57.181 58.200 -0.057 0.000 1.095 110 S CB 0.623 63.807 63.200 -0.026 0.000 1.007 110 S HN 0.455 nan 8.310 nan 0.000 0.474 111 L N 7.166 128.331 121.223 -0.097 0.000 2.415 111 L HA 0.301 4.642 4.340 0.002 0.000 0.269 111 L C -0.037 176.808 176.870 -0.042 0.000 1.244 111 L CA -0.094 54.689 54.840 -0.094 0.000 1.113 111 L CB -0.016 41.966 42.059 -0.128 0.000 1.352 111 L HN 0.614 nan 8.230 nan 0.000 0.433 112 V N 1.878 121.782 119.914 -0.016 0.000 2.530 112 V HA 0.954 5.075 4.120 0.002 0.000 0.282 112 V C 0.475 176.591 176.094 0.036 0.000 1.048 112 V CA 0.547 62.855 62.300 0.013 0.000 0.997 112 V CB 0.706 32.543 31.823 0.023 0.000 0.987 112 V HN 0.642 nan 8.190 nan 0.000 0.477 113 G N 4.074 112.898 108.800 0.040 0.000 3.206 113 G HA2 0.329 4.290 3.960 0.002 0.000 0.146 113 G HA3 0.329 4.290 3.960 0.002 0.000 0.146 113 G C 0.032 174.963 174.900 0.052 0.000 1.214 113 G CA 0.210 45.342 45.100 0.054 0.000 1.297 113 G HN 0.861 nan 8.290 nan 0.000 0.659 114 K N -0.617 119.827 120.400 0.072 0.000 2.189 114 K HA 0.258 4.579 4.320 0.002 0.000 0.218 114 K C 1.842 178.488 176.600 0.076 0.000 1.031 114 K CA 0.759 57.088 56.287 0.070 0.000 0.962 114 K CB -0.924 31.631 32.500 0.092 0.000 1.005 114 K HN 0.356 nan 8.250 nan 0.000 0.459 115 H N 0.055 119.145 119.070 0.035 0.000 2.560 115 H HA 0.014 4.571 4.556 0.002 0.000 0.283 115 H C -0.007 175.345 175.328 0.040 0.000 1.028 115 H CA 0.604 56.674 56.048 0.037 0.000 1.221 115 H CB -0.319 29.471 29.762 0.047 0.000 1.363 115 H HN 0.218 nan 8.280 nan 0.000 0.594 116 c N 1.154 119.826 118.600 0.121 0.000 2.727 116 c HA 0.201 4.772 4.570 0.002 0.000 0.401 116 c C 0.613 174.725 174.090 0.037 0.000 1.294 116 c CA -0.114 56.257 56.329 0.070 0.000 2.134 116 c CB 0.291 42.827 42.510 0.043 0.000 2.724 116 c HN 0.495 nan 8.230 nan 0.000 0.677 117 E N 0.359 120.579 120.200 0.033 0.000 2.883 117 E HA 0.157 4.508 4.350 0.002 0.000 0.355 117 E C -1.135 175.483 176.600 0.029 0.000 0.939 117 E CA -0.337 56.077 56.400 0.023 0.000 0.783 117 E CB 1.040 30.752 29.700 0.020 0.000 1.361 117 E HN 0.742 nan 8.360 nan 0.000 0.413 118 D N 1.374 121.784 120.400 0.017 0.000 3.090 118 D HA -0.176 4.465 4.640 0.002 0.000 0.215 118 D C 0.636 176.941 176.300 0.007 0.000 1.140 118 D CA 2.038 56.047 54.000 0.015 0.000 0.937 118 D CB -1.279 39.536 40.800 0.025 0.000 1.108 118 D HN 0.976 nan 8.370 nan 0.000 0.420 119 G N -0.836 107.962 108.800 -0.003 0.000 2.212 119 G HA2 -0.079 3.882 3.960 0.002 0.000 0.255 119 G HA3 -0.079 3.882 3.960 0.002 0.000 0.255 119 G C 0.404 175.276 174.900 -0.047 0.000 1.062 119 G CA 0.627 45.709 45.100 -0.031 0.000 0.815 119 G HN 1.395 nan 8.290 nan 0.000 0.497 120 V N -3.612 116.289 119.914 -0.021 0.000 2.724 120 V HA 0.423 4.544 4.120 0.002 0.000 0.341 120 V C 1.101 177.181 176.094 -0.022 0.000 1.254 120 V CA -0.747 61.513 62.300 -0.067 0.000 1.261 120 V CB -0.529 31.282 31.823 -0.018 0.000 1.445 120 V HN 0.780 nan 8.190 nan 0.000 0.652 121 c N 2.032 120.631 118.600 -0.002 0.000 2.106 121 c HA 0.192 4.763 4.570 0.002 0.000 0.402 121 c C 1.236 175.399 174.090 0.121 0.000 1.548 121 c CA 0.981 57.361 56.329 0.085 0.000 1.432 121 c CB -1.820 40.732 42.510 0.071 0.000 2.584 121 c HN 0.784 nan 8.230 nan 0.000 0.604 122 T N 3.854 118.520 114.554 0.188 0.000 2.772 122 T HA 0.461 4.811 4.350 0.002 0.000 0.288 122 T C -0.203 174.477 174.700 -0.034 0.000 0.994 122 T CA -0.316 61.869 62.100 0.140 0.000 0.951 122 T CB 1.338 70.320 68.868 0.190 0.000 0.933 122 T HN 0.582 nan 8.240 nan 0.000 0.447 123 V N 4.376 124.259 119.914 -0.052 0.000 2.555 123 V HA 0.594 4.715 4.120 0.002 0.000 0.302 123 V C 0.199 176.140 176.094 -0.256 0.000 1.038 123 V CA -0.718 61.423 62.300 -0.264 0.000 0.887 123 V CB 2.025 33.702 31.823 -0.242 0.000 0.991 123 V HN 1.048 nan 8.190 nan 0.000 0.434 124 T N 4.123 118.488 114.554 -0.314 0.000 2.997 124 T HA 0.597 4.948 4.350 0.002 0.000 0.311 124 T C 0.248 174.828 174.700 -0.199 0.000 1.079 124 T CA 0.053 62.003 62.100 -0.249 0.000 0.982 124 T CB 0.672 69.417 68.868 -0.204 0.000 1.032 124 T HN 1.180 nan 8.240 nan 0.000 0.581 125 A N 3.566 126.275 122.820 -0.185 0.000 2.532 125 A HA 0.490 4.811 4.320 0.002 0.000 0.269 125 A C 1.262 178.786 177.584 -0.100 0.000 1.079 125 A CA -0.093 51.855 52.037 -0.148 0.000 0.800 125 A CB -0.818 18.109 19.000 -0.121 0.000 1.000 125 A HN 1.137 nan 8.150 nan 0.000 0.522 126 G N 3.702 112.449 108.800 -0.089 0.000 2.720 126 G HA2 0.365 4.326 3.960 0.002 0.000 0.237 126 G HA3 0.365 4.326 3.960 0.002 0.000 0.237 126 G C -1.983 172.914 174.900 -0.005 0.000 1.239 126 G CA -0.565 44.508 45.100 -0.044 0.000 0.847 126 G HN 0.657 nan 8.290 nan 0.000 0.593 127 P HA 0.180 nan 4.420 nan 0.000 0.277 127 P C 0.161 177.560 177.300 0.166 0.000 1.240 127 P CA -0.242 62.914 63.100 0.093 0.000 0.798 127 P CB 1.736 33.490 31.700 0.089 0.000 0.979 128 K N -0.925 119.709 120.400 0.390 0.000 6.035 128 K HA -0.207 4.114 4.320 0.002 0.000 0.451 128 K C 0.471 177.159 176.600 0.147 0.000 0.399 128 K CA 2.018 58.455 56.287 0.251 0.000 1.899 128 K CB -2.286 30.258 32.500 0.073 0.000 0.814 128 K HN 0.676 nan 8.250 nan 0.000 0.694 129 D N 1.668 122.121 120.400 0.088 0.000 2.422 129 D HA 0.114 4.755 4.640 0.002 0.000 0.227 129 D C 0.449 176.767 176.300 0.029 0.000 1.190 129 D CA -0.096 53.925 54.000 0.035 0.000 0.905 129 D CB 0.283 41.082 40.800 -0.001 0.000 1.034 129 D HN 0.039 nan 8.370 nan 0.000 0.507 130 M N 3.706 123.334 119.600 0.047 0.000 2.686 130 M HA 0.077 4.558 4.480 0.002 0.000 0.216 130 M C 0.079 176.361 176.300 -0.029 0.000 1.221 130 M CA -0.144 55.167 55.300 0.018 0.000 0.992 130 M CB -0.571 32.059 32.600 0.051 0.000 1.739 130 M HN 0.144 nan 8.290 nan 0.000 0.461 131 V N 1.695 121.578 119.914 -0.051 0.000 2.380 131 V HA 0.434 4.555 4.120 0.002 0.000 0.272 131 V C -0.835 175.178 176.094 -0.136 0.000 1.011 131 V CA -0.689 61.561 62.300 -0.083 0.000 0.826 131 V CB 1.407 33.198 31.823 -0.053 0.000 1.040 131 V HN 0.127 nan 8.190 nan 0.000 0.441 132 V N 4.267 124.052 119.914 -0.216 0.000 2.357 132 V HA 0.978 5.099 4.120 0.002 0.000 0.284 132 V C 0.637 176.434 176.094 -0.495 0.000 1.018 132 V CA 0.122 62.226 62.300 -0.326 0.000 0.841 132 V CB 0.928 32.526 31.823 -0.375 0.000 0.991 132 V HN 0.784 nan 8.190 nan 0.000 0.437 133 G N 3.283 111.846 108.800 -0.395 0.000 2.528 133 G HA2 0.634 4.595 3.960 0.002 0.000 0.289 133 G HA3 0.634 4.595 3.960 0.002 0.000 0.289 133 G C -1.144 173.443 174.900 -0.522 0.000 1.192 133 G CA -0.667 44.222 45.100 -0.352 0.000 0.921 133 G HN 0.640 nan 8.290 nan 0.000 0.512 134 F N 1.161 121.071 119.950 -0.066 0.000 2.325 134 F HA 0.543 5.071 4.527 0.001 0.000 0.369 134 F C 1.059 176.779 175.800 -0.133 0.000 1.095 134 F CA -0.484 57.476 58.000 -0.067 0.000 1.082 134 F CB 1.150 40.161 39.000 0.018 0.000 1.289 134 F HN 0.661 nan 8.300 nan 0.000 0.462 135 A N 2.942 125.631 122.820 -0.220 0.000 2.177 135 A HA -0.048 4.273 4.320 0.002 0.000 0.357 135 A C 0.313 177.704 177.584 -0.322 0.000 1.521 135 A CA 0.040 51.637 52.037 -0.732 0.000 1.102 135 A CB -0.466 18.215 19.000 -0.532 0.000 1.264 135 A HN 0.802 nan 8.150 nan 0.000 0.588 136 N N 0.153 118.722 118.700 -0.219 0.000 2.399 136 N HA 0.188 4.929 4.740 0.002 0.000 0.284 136 N C 0.157 175.715 175.510 0.081 0.000 1.283 136 N CA 0.210 53.314 53.050 0.090 0.000 0.972 136 N CB -0.005 38.549 38.487 0.113 0.000 1.328 136 N HN 0.546 nan 8.380 nan 0.000 0.486 137 L N 1.929 123.209 121.223 0.096 0.000 1.995 137 L HA 0.229 4.569 4.340 0.002 0.000 0.206 137 L C 1.040 177.961 176.870 0.086 0.000 1.098 137 L CA 1.031 55.910 54.840 0.064 0.000 0.762 137 L CB -0.764 41.302 42.059 0.013 0.000 0.900 137 L HN 0.916 nan 8.230 nan 0.000 0.441 138 G N 0.798 109.662 108.800 0.106 0.000 3.172 138 G HA2 -0.148 3.812 3.960 0.002 0.000 0.686 138 G HA3 -0.148 3.812 3.960 0.002 0.000 0.686 138 G C -0.806 174.221 174.900 0.212 0.000 1.009 138 G CA -0.853 44.424 45.100 0.295 0.000 0.787 138 G HN 0.062 nan 8.290 nan 0.000 0.559 139 I N 2.619 123.410 120.570 0.367 0.000 2.385 139 I HA 0.498 4.669 4.170 0.002 0.000 0.294 139 I C 0.285 176.350 176.117 -0.086 0.000 0.988 139 I CA -0.956 60.376 61.300 0.053 0.000 1.265 139 I CB 1.428 39.406 38.000 -0.036 0.000 1.388 139 I HN 0.506 nan 8.210 nan 0.000 0.480 140 L N 6.604 127.700 121.223 -0.211 0.000 2.296 140 L HA 0.363 4.704 4.340 0.002 0.000 0.286 140 L C -0.379 176.242 176.870 -0.415 0.000 1.023 140 L CA -0.405 54.320 54.840 -0.191 0.000 0.812 140 L CB 0.861 42.875 42.059 -0.075 0.000 1.223 140 L HN 0.464 nan 8.230 nan 0.000 0.421 141 H N 3.327 122.053 119.070 -0.574 0.000 2.705 141 H HA 0.436 4.993 4.556 0.002 0.000 0.291 141 H C -0.406 174.715 175.328 -0.344 0.000 1.085 141 H CA -0.114 55.453 56.048 -0.803 0.000 1.357 141 H CB 1.190 30.307 29.762 -1.074 0.000 1.419 141 H HN 0.557 nan 8.280 nan 0.000 0.462 142 V N 4.598 124.610 119.914 0.162 0.000 3.083 142 V HA 0.173 4.294 4.120 0.002 0.000 0.306 142 V C 0.573 176.839 176.094 0.287 0.000 1.077 142 V CA 0.011 62.423 62.300 0.186 0.000 1.073 142 V CB 1.680 33.586 31.823 0.138 0.000 1.081 142 V HN 0.925 nan 8.190 nan 0.000 0.474 143 T N 2.820 117.545 114.554 0.285 0.000 2.824 143 T HA 0.214 4.565 4.350 0.002 0.000 0.277 143 T C 0.962 175.793 174.700 0.218 0.000 0.975 143 T CA 0.156 62.459 62.100 0.339 0.000 0.966 143 T CB 1.036 70.069 68.868 0.274 0.000 1.054 143 T HN 0.840 nan 8.240 nan 0.000 0.533 144 K N 0.002 120.523 120.400 0.201 0.000 2.366 144 K HA 0.065 4.386 4.320 0.002 0.000 0.198 144 K C 1.570 178.228 176.600 0.097 0.000 1.044 144 K CA 0.780 57.145 56.287 0.130 0.000 0.973 144 K CB 0.084 32.658 32.500 0.122 0.000 0.767 144 K HN 0.276 nan 8.250 nan 0.000 0.475 145 K N 0.205 120.668 120.400 0.106 0.000 2.242 145 K HA 0.076 4.397 4.320 0.002 0.000 0.200 145 K C 0.973 177.631 176.600 0.096 0.000 1.050 145 K CA 0.806 57.144 56.287 0.085 0.000 0.981 145 K CB 0.433 32.978 32.500 0.075 0.000 0.795 145 K HN -0.072 nan 8.250 nan 0.000 0.477 146 K N 1.061 121.526 120.400 0.109 0.000 2.469 146 K HA 0.050 4.371 4.320 0.002 0.000 0.201 146 K C 1.288 177.941 176.600 0.087 0.000 1.028 146 K CA 0.214 56.563 56.287 0.103 0.000 1.170 146 K CB 0.371 32.933 32.500 0.104 0.000 0.874 146 K HN 0.011 nan 8.250 nan 0.000 0.507 147 V N -1.216 118.748 119.914 0.084 0.000 2.244 147 V HA -0.212 3.908 4.120 0.002 0.000 0.244 147 V C 1.973 178.102 176.094 0.058 0.000 1.042 147 V CA 1.259 63.584 62.300 0.041 0.000 1.006 147 V CB -0.888 30.942 31.823 0.012 0.000 0.641 147 V HN 0.201 nan 8.190 nan 0.000 0.446 148 F N 1.763 121.695 119.950 -0.030 0.000 2.186 148 F HA 0.018 4.546 4.527 0.002 0.000 0.299 148 F C 2.482 178.268 175.800 -0.024 0.000 1.090 148 F CA 2.018 59.998 58.000 -0.033 0.000 1.307 148 F CB -0.357 38.625 39.000 -0.029 0.000 1.019 148 F HN 0.191 nan 8.300 nan 0.000 0.489 149 E N 0.361 120.727 120.200 0.277 0.000 2.023 149 E HA -0.192 4.159 4.350 0.002 0.000 0.196 149 E C 2.083 178.679 176.600 -0.008 0.000 1.003 149 E CA 2.298 58.796 56.400 0.162 0.000 0.809 149 E CB -0.731 29.060 29.700 0.152 0.000 0.755 149 E HN 0.399 nan 8.360 nan 0.000 0.449 150 T N 1.879 116.431 114.554 -0.003 0.000 2.867 150 T HA -0.110 4.241 4.350 0.002 0.000 0.268 150 T C 1.722 176.368 174.700 -0.090 0.000 1.057 150 T CA 0.820 62.902 62.100 -0.030 0.000 1.136 150 T CB -0.203 68.665 68.868 0.001 0.000 0.874 150 T HN 0.052 nan 8.240 nan 0.000 0.466 151 L N 1.928 123.065 121.223 -0.143 0.000 2.083 151 L HA 0.006 4.346 4.340 0.002 0.000 0.209 151 L C 2.430 179.139 176.870 -0.268 0.000 1.083 151 L CA 1.691 56.412 54.840 -0.198 0.000 0.752 151 L CB -0.947 40.983 42.059 -0.215 0.000 0.899 151 L HN 0.185 nan 8.230 nan 0.000 0.433 152 E N 0.130 120.091 120.200 -0.399 0.000 2.048 152 E HA -0.318 4.032 4.350 0.002 0.000 0.202 152 E C 1.998 178.478 176.600 -0.200 0.000 1.021 152 E CA 1.925 58.103 56.400 -0.370 0.000 0.825 152 E CB -0.168 29.319 29.700 -0.355 0.000 0.756 152 E HN 0.544 nan 8.360 nan 0.000 0.454 153 A N 1.195 123.932 122.820 -0.139 0.000 1.892 153 A HA -0.245 4.076 4.320 0.002 0.000 0.218 153 A C 2.255 179.796 177.584 -0.072 0.000 1.188 153 A CA 2.232 54.218 52.037 -0.084 0.000 0.631 153 A CB -0.613 18.354 19.000 -0.055 0.000 0.822 153 A HN 0.202 nan 8.150 nan 0.000 0.447 154 R N -0.666 119.788 120.500 -0.075 0.000 2.103 154 R HA -0.092 4.249 4.340 0.002 0.000 0.242 154 R C 2.251 178.520 176.300 -0.053 0.000 1.142 154 R CA 2.172 58.241 56.100 -0.052 0.000 0.960 154 R CB -0.569 29.698 30.300 -0.057 0.000 0.858 154 R HN 0.690 nan 8.270 nan 0.000 0.439 155 M N -1.120 118.424 119.600 -0.093 0.000 2.193 155 M HA -0.049 4.432 4.480 0.002 0.000 0.265 155 M C 1.981 178.231 176.300 -0.083 0.000 1.071 155 M CA 1.480 56.724 55.300 -0.093 0.000 1.140 155 M CB -0.378 32.134 32.600 -0.146 0.000 1.369 155 M HN 0.080 nan 8.290 nan 0.000 0.423 156 T N 0.699 115.196 114.554 -0.095 0.000 2.580 156 T HA -0.120 4.231 4.350 0.002 0.000 0.265 156 T C 0.977 175.640 174.700 -0.061 0.000 1.063 156 T CA 1.124 63.176 62.100 -0.080 0.000 1.170 156 T CB -0.225 68.597 68.868 -0.076 0.000 0.863 156 T HN 0.366 nan 8.240 nan 0.000 0.418 157 E N -0.392 119.781 120.200 -0.046 0.000 2.451 157 E HA 0.295 4.646 4.350 0.002 0.000 0.256 157 E C 1.375 177.971 176.600 -0.007 0.000 1.294 157 E CA 0.555 56.938 56.400 -0.029 0.000 1.005 157 E CB 0.196 29.895 29.700 -0.002 0.000 0.990 157 E HN 0.354 nan 8.360 nan 0.000 0.505 158 A N -0.182 122.642 122.820 0.007 0.000 1.467 158 A HA -0.317 4.004 4.320 0.002 0.000 0.224 158 A C 1.901 179.468 177.584 -0.028 0.000 0.419 158 A CA 1.726 53.804 52.037 0.069 0.000 1.100 158 A CB -2.303 16.786 19.000 0.149 0.000 1.463 158 A HN 0.666 nan 8.150 nan 0.000 0.719 159 C N 0.032 119.309 119.300 -0.039 0.000 2.419 159 C HA 0.113 4.574 4.460 0.002 0.000 0.283 159 C C 2.446 177.372 174.990 -0.108 0.000 1.373 159 C CA 1.296 60.268 59.018 -0.077 0.000 1.781 159 C CB -1.495 26.200 27.740 -0.076 0.000 1.886 159 C HN 0.605 nan 8.230 nan 0.000 0.520 160 I N -0.433 120.071 120.570 -0.109 0.000 2.726 160 I HA 0.012 4.183 4.170 0.002 0.000 0.243 160 I C 2.405 178.411 176.117 -0.186 0.000 1.082 160 I CA 0.553 61.779 61.300 -0.123 0.000 1.447 160 I CB -0.575 37.365 38.000 -0.101 0.000 1.250 160 I HN 0.000 nan 8.210 nan 0.000 0.453 161 R N 1.499 121.838 120.500 -0.268 0.000 2.377 161 R HA -0.002 4.339 4.340 0.002 0.000 0.207 161 R C 0.472 176.384 176.300 -0.647 0.000 1.075 161 R CA 0.660 56.462 56.100 -0.496 0.000 1.035 161 R CB -0.418 29.450 30.300 -0.720 0.000 0.857 161 R HN 0.586 nan 8.270 nan 0.000 0.475 162 G N 1.004 109.583 108.800 -0.367 0.000 2.385 162 G HA2 -0.292 3.669 3.960 0.002 0.000 0.294 162 G HA3 -0.292 3.669 3.960 0.002 0.000 0.294 162 G C -0.599 174.223 174.900 -0.129 0.000 1.070 162 G CA -0.299 44.661 45.100 -0.233 0.000 1.172 162 G HN 0.472 nan 8.290 nan 0.000 0.516 163 Y N 0.757 121.052 120.300 -0.009 0.000 2.349 163 Y HA 0.386 4.937 4.550 0.002 0.000 0.324 163 Y C 0.738 176.695 175.900 0.095 0.000 1.005 163 Y CA -1.080 57.058 58.100 0.064 0.000 1.240 163 Y CB 1.486 39.959 38.460 0.023 0.000 1.117 163 Y HN 0.579 nan 8.280 nan 0.000 0.463 164 N N 4.627 123.528 118.700 0.335 0.000 3.107 164 N HA -0.129 4.612 4.740 0.002 0.000 0.284 164 N C -3.104 172.481 175.510 0.125 0.000 1.807 164 N CA -0.090 53.072 53.050 0.187 0.000 1.776 164 N CB 0.633 39.192 38.487 0.119 0.000 0.810 164 N HN 0.291 nan 8.380 nan 0.000 0.519 165 P HA 0.142 nan 4.420 nan 0.000 0.266 165 P C 0.710 178.022 177.300 0.019 0.000 1.419 165 P CA 0.901 64.032 63.100 0.052 0.000 1.112 165 P CB -0.437 31.301 31.700 0.063 0.000 1.438 166 G N 3.524 112.329 108.800 0.009 0.000 2.447 166 G HA2 -0.265 3.696 3.960 0.002 0.000 0.293 166 G HA3 -0.265 3.696 3.960 0.002 0.000 0.293 166 G C 0.515 175.422 174.900 0.011 0.000 0.894 166 G CA 0.178 45.278 45.100 0.000 0.000 1.066 166 G HN 0.600 nan 8.290 nan 0.000 0.503 167 L N -1.736 119.512 121.223 0.042 0.000 2.616 167 L HA 0.426 4.766 4.340 0.002 0.000 0.229 167 L C 2.047 178.970 176.870 0.089 0.000 1.110 167 L CA 0.226 55.097 54.840 0.052 0.000 0.884 167 L CB 0.115 42.199 42.059 0.042 0.000 1.115 167 L HN 0.427 nan 8.230 nan 0.000 0.481 168 L N -2.914 118.361 121.223 0.086 0.000 2.758 168 L HA 0.106 4.446 4.340 0.002 0.000 0.234 168 L C 1.896 178.767 176.870 0.002 0.000 1.049 168 L CA 0.000 54.908 54.840 0.112 0.000 0.908 168 L CB 0.356 42.455 42.059 0.065 0.000 1.362 168 L HN -0.114 nan 8.230 nan 0.000 0.499 169 V N -0.242 119.682 119.914 0.016 0.000 2.249 169 V HA -0.013 4.108 4.120 0.002 0.000 0.239 169 V C 0.521 176.653 176.094 0.064 0.000 1.038 169 V CA 1.293 63.592 62.300 -0.002 0.000 1.005 169 V CB -0.419 31.475 31.823 0.117 0.000 0.646 169 V HN 0.537 nan 8.190 nan 0.000 0.455 170 H N -2.336 116.685 119.070 -0.082 0.000 2.950 170 H HA 0.286 4.843 4.556 0.002 0.000 0.307 170 H C -0.072 175.257 175.328 0.001 0.000 1.403 170 H CA -0.236 55.784 56.048 -0.047 0.000 1.145 170 H CB 1.188 30.922 29.762 -0.046 0.000 1.844 170 H HN -0.078 nan 8.280 nan 0.000 0.515 171 S N -0.611 115.030 115.700 -0.097 0.000 2.679 171 S HA 0.102 4.573 4.470 0.002 0.000 0.233 171 S C -0.473 174.010 174.600 -0.196 0.000 0.951 171 S CA 0.240 58.359 58.200 -0.134 0.000 0.973 171 S CB -0.647 62.538 63.200 -0.024 0.000 0.778 171 S HN 0.496 nan 8.310 nan 0.000 0.477 172 D N 0.363 120.493 120.400 -0.451 0.000 2.398 172 D HA 0.268 4.909 4.640 0.002 0.000 0.210 172 D C 1.106 177.304 176.300 -0.169 0.000 1.094 172 D CA -0.040 53.836 54.000 -0.206 0.000 0.839 172 D CB 0.559 41.400 40.800 0.068 0.000 0.963 172 D HN 0.334 nan 8.370 nan 0.000 0.506 173 L N -0.114 120.835 121.223 -0.457 0.000 2.737 173 L HA 0.358 4.699 4.340 0.002 0.000 0.182 173 L C 1.193 178.120 176.870 0.096 0.000 1.361 173 L CA 0.925 55.688 54.840 -0.127 0.000 0.955 173 L CB -0.131 41.789 42.059 -0.231 0.000 1.267 173 L HN 0.074 nan 8.230 nan 0.000 0.572 174 A N -0.903 121.903 122.820 -0.025 0.000 4.284 174 A HA -0.332 3.989 4.320 0.002 0.000 0.264 174 A C 0.522 178.190 177.584 0.140 0.000 0.856 174 A CA 1.947 54.021 52.037 0.062 0.000 1.165 174 A CB -2.639 16.406 19.000 0.076 0.000 1.059 174 A HN 0.825 nan 8.150 nan 0.000 0.803 175 Y N -0.889 119.410 120.300 -0.001 0.000 2.783 175 Y HA 0.639 5.190 4.550 0.001 0.000 0.382 175 Y C 0.224 176.137 175.900 0.022 0.000 1.076 175 Y CA -0.993 57.115 58.100 0.014 0.000 1.530 175 Y CB -0.708 37.757 38.460 0.007 0.000 1.546 175 Y HN 0.635 nan 8.280 nan 0.000 0.537 176 L N -0.812 120.347 121.223 -0.107 0.000 3.141 176 L HA 0.447 4.788 4.340 0.002 0.000 0.263 176 L C 1.063 177.920 176.870 -0.022 0.000 1.312 176 L CA -0.047 54.718 54.840 -0.125 0.000 1.012 176 L CB 0.300 42.289 42.059 -0.117 0.000 1.408 176 L HN 0.345 nan 8.230 nan 0.000 0.559 177 Q N 0.792 120.607 119.800 0.025 0.000 2.252 177 Q HA 0.434 4.775 4.340 0.002 0.000 0.195 177 Q C 1.180 177.180 176.000 0.001 0.000 0.974 177 Q CA 1.087 56.924 55.803 0.057 0.000 0.846 177 Q CB 0.034 28.844 28.738 0.120 0.000 0.943 177 Q HN 0.432 nan 8.270 nan 0.000 0.516 178 A N -0.696 122.135 122.820 0.018 0.000 2.004 178 A HA 0.136 4.457 4.320 0.002 0.000 0.175 178 A C 0.565 178.158 177.584 0.016 0.000 1.902 178 A CA 0.642 52.677 52.037 -0.003 0.000 1.457 178 A CB 0.542 19.544 19.000 0.004 0.000 1.593 178 A HN 0.208 nan 8.150 nan 0.000 0.363 179 E N -1.702 118.527 120.200 0.048 0.000 4.807 179 E HA -0.317 4.033 4.350 0.002 0.000 0.171 179 E C 1.289 177.909 176.600 0.034 0.000 1.266 179 E CA 2.895 59.331 56.400 0.060 0.000 2.327 179 E CB -1.793 27.948 29.700 0.069 0.000 1.829 179 E HN 1.710 nan 8.360 nan 0.000 0.414 180 G N 0.296 109.107 108.800 0.018 0.000 4.444 180 G HA2 0.336 4.297 3.960 0.002 0.000 0.158 180 G HA3 0.336 4.297 3.960 0.002 0.000 0.158 180 G C 0.196 175.094 174.900 -0.002 0.000 1.789 180 G CA 0.446 45.550 45.100 0.008 0.000 0.886 180 G HN 1.018 nan 8.290 nan 0.000 0.284 181 G N -0.977 107.822 108.800 -0.002 0.000 2.732 181 G HA2 0.802 4.763 3.960 0.002 0.000 0.296 181 G HA3 0.802 4.763 3.960 0.002 0.000 0.296 181 G C 0.022 174.917 174.900 -0.008 0.000 1.448 181 G CA 1.192 46.287 45.100 -0.009 0.000 0.911 181 G HN 1.976 nan 8.290 nan 0.000 0.528 182 G N 1.021 109.813 108.800 -0.014 0.000 2.286 182 G HA2 0.389 4.350 3.960 0.002 0.000 0.118 182 G HA3 0.389 4.350 3.960 0.002 0.000 0.118 182 G C 0.000 174.887 174.900 -0.022 0.000 1.267 182 G CA 1.188 46.280 45.100 -0.013 0.000 1.171 182 G HN 1.502 nan 8.290 nan 0.000 0.465 183 D N -1.560 118.826 120.400 -0.023 0.000 2.453 183 D HA 0.272 4.913 4.640 0.002 0.000 0.256 183 D C 0.876 177.153 176.300 -0.038 0.000 1.152 183 D CA 0.143 54.123 54.000 -0.033 0.000 0.818 183 D CB 0.301 41.085 40.800 -0.027 0.000 1.259 183 D HN 0.674 nan 8.370 nan 0.000 0.531 184 R N 0.920 121.404 120.500 -0.026 0.000 3.336 184 R HA -0.196 4.145 4.340 0.002 0.000 0.260 184 R C 0.378 176.660 176.300 -0.030 0.000 1.032 184 R CA 0.852 56.936 56.100 -0.027 0.000 0.693 184 R CB -2.085 28.183 30.300 -0.052 0.000 1.134 184 R HN 0.632 nan 8.270 nan 0.000 0.433 185 Q N 0.991 120.781 119.800 -0.017 0.000 2.541 185 Q HA -0.067 4.274 4.340 0.002 0.000 0.215 185 Q C 1.051 177.045 176.000 -0.011 0.000 0.977 185 Q CA 1.063 56.856 55.803 -0.017 0.000 0.934 185 Q CB -0.214 28.518 28.738 -0.010 0.000 0.988 185 Q HN 0.595 nan 8.270 nan 0.000 0.521 186 L N -2.446 118.776 121.223 -0.002 0.000 4.244 186 L HA -0.283 4.058 4.340 0.002 0.000 0.449 186 L C -0.353 176.535 176.870 0.029 0.000 1.095 186 L CA 1.431 56.280 54.840 0.016 0.000 0.983 186 L CB -3.189 38.854 42.059 -0.026 0.000 1.840 186 L HN 0.277 nan 8.230 nan 0.000 1.085 187 T N -1.895 112.672 114.554 0.021 0.000 0.541 187 T HA -0.195 4.156 4.350 0.002 0.000 0.774 187 T C 0.706 175.413 174.700 0.011 0.000 0.992 187 T CA 0.559 62.670 62.100 0.020 0.000 4.077 187 T CB -0.330 68.557 68.868 0.032 0.000 2.303 187 T HN 0.639 nan 8.240 nan 0.000 0.398 188 D N 0.534 120.939 120.400 0.009 0.000 2.378 188 D HA -0.057 4.584 4.640 0.002 0.000 0.222 188 D C 1.914 178.219 176.300 0.007 0.000 0.980 188 D CA 0.863 54.866 54.000 0.005 0.000 0.907 188 D CB 0.084 40.887 40.800 0.005 0.000 0.899 188 D HN 0.361 nan 8.370 nan 0.000 0.527 189 R N 1.986 122.495 120.500 0.014 0.000 2.065 189 R HA -0.079 4.262 4.340 0.002 0.000 0.224 189 R C 1.801 178.110 176.300 0.016 0.000 1.161 189 R CA 1.399 57.510 56.100 0.018 0.000 0.923 189 R CB -0.807 29.509 30.300 0.027 0.000 0.822 189 R HN -0.035 nan 8.270 nan 0.000 0.437 190 E N 0.644 120.861 120.200 0.028 0.000 2.279 190 E HA -0.287 4.063 4.350 0.002 0.000 0.205 190 E C 1.789 178.378 176.600 -0.017 0.000 1.028 190 E CA 1.511 57.927 56.400 0.026 0.000 0.830 190 E CB -0.190 29.540 29.700 0.050 0.000 0.736 190 E HN 0.212 nan 8.360 nan 0.000 0.478 191 K N 0.982 121.370 120.400 -0.020 0.000 2.173 191 K HA -0.171 4.150 4.320 0.002 0.000 0.207 191 K C 1.885 178.460 176.600 -0.042 0.000 1.046 191 K CA 1.005 57.270 56.287 -0.036 0.000 0.929 191 K CB -0.014 32.474 32.500 -0.021 0.000 0.720 191 K HN 0.106 nan 8.250 nan 0.000 0.453 192 E N -0.052 120.133 120.200 -0.025 0.000 2.204 192 E HA -0.129 4.222 4.350 0.002 0.000 0.194 192 E C 1.893 178.466 176.600 -0.045 0.000 0.989 192 E CA 0.947 57.336 56.400 -0.019 0.000 0.824 192 E CB -0.024 29.674 29.700 -0.003 0.000 0.756 192 E HN 0.414 nan 8.360 nan 0.000 0.477 193 I N 0.312 120.831 120.570 -0.085 0.000 2.277 193 I HA -0.184 3.987 4.170 0.002 0.000 0.243 193 I C 2.493 178.465 176.117 -0.241 0.000 1.094 193 I CA 0.538 61.744 61.300 -0.156 0.000 1.393 193 I CB -0.283 37.586 38.000 -0.218 0.000 1.078 193 I HN -0.002 nan 8.210 nan 0.000 0.417 194 I N 1.630 122.039 120.570 -0.267 0.000 2.052 194 I HA -0.377 3.794 4.170 0.002 0.000 0.235 194 I C 2.999 179.006 176.117 -0.184 0.000 1.046 194 I CA 2.088 63.235 61.300 -0.255 0.000 1.308 194 I CB -0.472 37.413 38.000 -0.192 0.000 1.031 194 I HN 0.303 nan 8.210 nan 0.000 0.395 195 R N 1.083 121.511 120.500 -0.120 0.000 2.103 195 R HA -0.256 4.085 4.340 0.002 0.000 0.242 195 R C 1.975 178.307 176.300 0.053 0.000 1.142 195 R CA 1.822 57.889 56.100 -0.055 0.000 0.960 195 R CB -0.790 29.536 30.300 0.044 0.000 0.858 195 R HN 0.484 nan 8.270 nan 0.000 0.439 196 Q N 0.133 119.945 119.800 0.021 0.000 2.369 196 Q HA 0.073 4.414 4.340 0.002 0.000 0.206 196 Q C 2.043 178.048 176.000 0.009 0.000 0.963 196 Q CA 0.978 56.809 55.803 0.046 0.000 0.894 196 Q CB 0.212 28.958 28.738 0.013 0.000 0.965 196 Q HN 0.585 nan 8.270 nan 0.000 0.475 197 A N 0.441 123.218 122.820 -0.070 0.000 2.021 197 A HA 0.123 4.444 4.320 0.002 0.000 0.216 197 A C 2.037 179.561 177.584 -0.100 0.000 1.163 197 A CA 0.996 52.965 52.037 -0.114 0.000 0.676 197 A CB -0.154 18.721 19.000 -0.209 0.000 0.818 197 A HN 0.316 nan 8.150 nan 0.000 0.453 198 A N -0.640 122.118 122.820 -0.104 0.000 2.238 198 A HA 0.329 4.650 4.320 0.002 0.000 0.208 198 A C 1.648 179.333 177.584 0.169 0.000 1.177 198 A CA 1.075 53.018 52.037 -0.157 0.000 0.804 198 A CB -0.262 18.395 19.000 -0.572 0.000 0.823 198 A HN 0.294 nan 8.150 nan 0.000 0.482 199 V N -1.163 118.889 119.914 0.230 0.000 2.949 199 V HA -0.027 4.094 4.120 0.002 0.000 0.245 199 V C 2.130 178.286 176.094 0.104 0.000 1.086 199 V CA 1.034 63.481 62.300 0.245 0.000 1.097 199 V CB -0.082 31.834 31.823 0.156 0.000 0.762 199 V HN 0.437 nan 8.190 nan 0.000 0.470 200 Q N -0.368 119.467 119.800 0.059 0.000 2.384 200 Q HA 0.109 4.450 4.340 0.002 0.000 0.207 200 Q C 1.994 178.018 176.000 0.039 0.000 0.904 200 Q CA 0.569 56.395 55.803 0.039 0.000 0.933 200 Q CB 0.584 29.340 28.738 0.029 0.000 1.077 200 Q HN 0.681 nan 8.270 nan 0.000 0.522 201 Q N -0.740 119.077 119.800 0.028 0.000 2.204 201 Q HA 0.013 4.354 4.340 0.002 0.000 0.198 201 Q C 1.758 177.762 176.000 0.006 0.000 0.946 201 Q CA 1.126 56.949 55.803 0.032 0.000 0.859 201 Q CB 0.099 28.830 28.738 -0.012 0.000 0.946 201 Q HN 0.119 nan 8.270 nan 0.000 0.474 202 T N 0.315 114.882 114.554 0.021 0.000 3.051 202 T HA -0.076 4.275 4.350 0.002 0.000 0.269 202 T C 1.399 176.109 174.700 0.017 0.000 1.127 202 T CA 1.008 63.121 62.100 0.023 0.000 1.107 202 T CB 0.084 69.027 68.868 0.126 0.000 0.898 202 T HN -0.044 nan 8.240 nan 0.000 0.517 203 K N 0.820 121.232 120.400 0.021 0.000 2.211 203 K HA 0.218 4.538 4.320 0.002 0.000 0.201 203 K C 2.113 178.714 176.600 0.001 0.000 1.052 203 K CA 0.828 57.123 56.287 0.012 0.000 0.973 203 K CB 0.141 32.651 32.500 0.016 0.000 0.766 203 K HN 0.389 nan 8.250 nan 0.000 0.466 204 E N -0.724 119.475 120.200 -0.003 0.000 2.447 204 E HA 0.154 4.505 4.350 0.002 0.000 0.204 204 E C -0.104 176.473 176.600 -0.038 0.000 0.977 204 E CA -0.249 56.145 56.400 -0.011 0.000 0.950 204 E CB 0.341 30.041 29.700 -0.000 0.000 0.975 204 E HN 0.156 nan 8.360 nan 0.000 0.496 205 M N 2.003 121.561 119.600 -0.070 0.000 2.226 205 M HA -0.106 4.375 4.480 0.002 0.000 0.352 205 M C -0.073 176.141 176.300 -0.143 0.000 1.226 205 M CA 0.841 56.045 55.300 -0.160 0.000 0.943 205 M CB 0.179 32.635 32.600 -0.241 0.000 1.805 205 M HN -0.096 nan 8.290 nan 0.000 0.465 206 D N 4.437 124.741 120.400 -0.160 0.000 2.381 206 D HA 0.189 4.829 4.640 0.002 0.000 0.235 206 D C 0.175 176.448 176.300 -0.045 0.000 1.068 206 D CA -0.524 53.449 54.000 -0.044 0.000 0.832 206 D CB 0.971 41.793 40.800 0.036 0.000 1.101 206 D HN 0.394 nan 8.370 nan 0.000 0.515 207 L N 3.234 124.461 121.223 0.007 0.000 2.627 207 L HA 0.041 4.382 4.340 0.002 0.000 0.233 207 L C 1.785 178.878 176.870 0.371 0.000 1.144 207 L CA 0.358 55.217 54.840 0.031 0.000 0.892 207 L CB -1.640 40.440 42.059 0.034 0.000 1.039 207 L HN 0.403 nan 8.230 nan 0.000 0.442 208 S N -1.937 113.988 115.700 0.374 0.000 2.503 208 S HA 0.155 4.625 4.470 0.002 0.000 0.215 208 S C 0.636 175.548 174.600 0.521 0.000 1.003 208 S CA -0.185 58.289 58.200 0.456 0.000 0.910 208 S CB 0.632 64.008 63.200 0.293 0.000 0.790 208 S HN 0.107 nan 8.310 nan 0.000 0.514 209 V N 1.651 121.828 119.914 0.438 0.000 2.971 209 V HA 0.813 4.934 4.120 0.002 0.000 0.309 209 V C -0.977 175.224 176.094 0.178 0.000 1.130 209 V CA -0.303 62.177 62.300 0.300 0.000 0.964 209 V CB 2.099 34.014 31.823 0.153 0.000 1.029 209 V HN 0.536 nan 8.190 nan 0.000 0.427 210 V N 3.718 123.657 119.914 0.042 0.000 3.105 210 V HA 0.835 4.956 4.120 0.002 0.000 0.311 210 V C -1.003 175.012 176.094 -0.132 0.000 1.287 210 V CA -1.126 61.109 62.300 -0.107 0.000 1.066 210 V CB 2.381 34.022 31.823 -0.304 0.000 1.105 210 V HN 0.989 nan 8.190 nan 0.000 0.462 211 R N 0.493 120.895 120.500 -0.162 0.000 2.566 211 R HA 0.588 4.929 4.340 0.002 0.000 0.271 211 R C -1.944 174.200 176.300 -0.260 0.000 1.071 211 R CA -0.798 55.189 56.100 -0.189 0.000 0.915 211 R CB 1.787 31.995 30.300 -0.154 0.000 1.228 211 R HN 0.554 nan 8.270 nan 0.000 0.449 212 L N 2.228 123.237 121.223 -0.356 0.000 2.452 212 L HA 0.337 4.678 4.340 0.002 0.000 0.267 212 L C 0.162 176.642 176.870 -0.651 0.000 1.188 212 L CA 0.253 54.731 54.840 -0.604 0.000 0.821 212 L CB 0.507 42.029 42.059 -0.894 0.000 1.102 212 L HN 0.691 nan 8.230 nan 0.000 0.470 213 M N 3.687 122.877 119.600 -0.683 0.000 1.960 213 M HA 0.425 4.906 4.480 0.002 0.000 0.271 213 M C -1.516 174.549 176.300 -0.391 0.000 0.862 213 M CA -0.189 54.846 55.300 -0.442 0.000 0.854 213 M CB 0.270 32.725 32.600 -0.242 0.000 1.575 213 M HN 0.141 nan 8.290 nan 0.000 0.375 214 F N 2.189 122.077 119.950 -0.103 0.000 2.506 214 F HA 0.482 5.010 4.527 0.001 0.000 0.371 214 F C 0.543 176.306 175.800 -0.061 0.000 1.078 214 F CA 0.010 57.963 58.000 -0.078 0.000 1.195 214 F CB 0.414 39.397 39.000 -0.028 0.000 1.099 214 F HN 0.402 nan 8.300 nan 0.000 0.548 215 T N 2.879 117.505 114.554 0.120 0.000 2.848 215 T HA 0.742 5.093 4.350 0.002 0.000 0.285 215 T C -0.419 174.240 174.700 -0.069 0.000 0.995 215 T CA -0.737 61.350 62.100 -0.023 0.000 0.970 215 T CB 1.579 70.427 68.868 -0.032 0.000 0.976 215 T HN 0.675 nan 8.240 nan 0.000 0.441 216 A N 2.816 125.502 122.820 -0.223 0.000 2.317 216 A HA 0.859 5.180 4.320 0.002 0.000 0.327 216 A C -1.164 176.147 177.584 -0.454 0.000 1.178 216 A CA -0.608 51.318 52.037 -0.186 0.000 0.817 216 A CB 0.417 19.368 19.000 -0.081 0.000 1.189 216 A HN 0.735 nan 8.150 nan 0.000 0.489 217 F N 2.240 122.233 119.950 0.071 0.000 2.460 217 F HA 0.484 5.012 4.527 0.002 0.000 0.341 217 F C -0.494 175.436 175.800 0.217 0.000 1.130 217 F CA -0.631 57.453 58.000 0.139 0.000 0.962 217 F CB 1.812 40.916 39.000 0.175 0.000 1.171 217 F HN 0.253 nan 8.300 nan 0.000 0.436 218 L N 6.050 127.464 121.223 0.317 0.000 2.325 218 L HA 0.536 4.877 4.340 0.002 0.000 0.279 218 L C -1.932 175.092 176.870 0.257 0.000 1.054 218 L CA -2.746 52.258 54.840 0.273 0.000 0.804 218 L CB 0.285 42.399 42.059 0.091 0.000 1.200 218 L HN 0.306 nan 8.230 nan 0.000 0.436 219 P HA 0.022 nan 4.420 nan 0.000 0.270 219 P C -1.097 176.116 177.300 -0.145 0.000 1.221 219 P CA 0.000 62.914 63.100 -0.310 0.000 0.788 219 P CB 0.918 32.398 31.700 -0.366 0.000 0.904 220 D N -1.235 119.055 120.400 -0.183 0.000 2.898 220 D HA 0.070 4.711 4.640 0.002 0.000 0.266 220 D C 1.281 177.524 176.300 -0.095 0.000 1.173 220 D CA -0.246 53.700 54.000 -0.091 0.000 1.078 220 D CB -0.185 40.583 40.800 -0.053 0.000 1.326 220 D HN 0.308 nan 8.370 nan 0.000 0.622 221 S N -0.648 115.015 115.700 -0.062 0.000 2.368 221 S HA -0.157 4.314 4.470 0.002 0.000 0.225 221 S C 1.674 176.234 174.600 -0.066 0.000 1.030 221 S CA 1.899 60.067 58.200 -0.054 0.000 0.999 221 S CB -1.332 61.847 63.200 -0.034 0.000 0.844 221 S HN 0.563 nan 8.310 nan 0.000 0.459 222 T N 0.774 115.285 114.554 -0.072 0.000 3.113 222 T HA 0.359 4.710 4.350 0.002 0.000 0.263 222 T C 1.582 176.215 174.700 -0.112 0.000 1.143 222 T CA 0.814 62.869 62.100 -0.075 0.000 1.090 222 T CB -0.651 68.178 68.868 -0.065 0.000 0.922 222 T HN 0.997 nan 8.240 nan 0.000 0.521 223 G N 1.663 110.367 108.800 -0.159 0.000 2.199 223 G HA2 -0.303 3.657 3.960 0.002 0.000 0.254 223 G HA3 -0.303 3.657 3.960 0.002 0.000 0.254 223 G C 0.496 175.143 174.900 -0.421 0.000 0.982 223 G CA 0.270 45.229 45.100 -0.234 0.000 0.632 223 G HN 0.818 nan 8.290 nan 0.000 0.529 224 S N -0.305 115.194 115.700 -0.335 0.000 2.634 224 S HA 0.705 5.176 4.470 0.002 0.000 0.261 224 S C -0.128 174.158 174.600 -0.523 0.000 1.271 224 S CA -0.443 57.535 58.200 -0.370 0.000 0.985 224 S CB 0.890 64.015 63.200 -0.124 0.000 0.968 224 S HN 0.448 nan 8.310 nan 0.000 0.568 225 F N 0.514 120.477 119.950 0.022 0.000 2.300 225 F HA 0.370 4.897 4.527 0.001 0.000 0.364 225 F C 1.137 177.001 175.800 0.106 0.000 1.090 225 F CA -0.750 57.299 58.000 0.081 0.000 1.200 225 F CB 0.452 39.515 39.000 0.105 0.000 1.493 225 F HN 0.605 nan 8.300 nan 0.000 0.518 226 T N -0.607 114.079 114.554 0.220 0.000 3.001 226 T HA 0.107 4.458 4.350 0.002 0.000 0.251 226 T C 0.954 175.847 174.700 0.321 0.000 1.040 226 T CA -0.198 62.034 62.100 0.221 0.000 0.985 226 T CB 0.018 68.946 68.868 0.100 0.000 1.011 226 T HN 0.117 nan 8.240 nan 0.000 0.509 227 R N 3.014 123.695 120.500 0.300 0.000 2.272 227 R HA 0.339 4.680 4.340 0.002 0.000 0.334 227 R C -0.495 175.880 176.300 0.125 0.000 1.117 227 R CA -0.254 55.960 56.100 0.191 0.000 0.966 227 R CB 0.052 30.416 30.300 0.105 0.000 1.049 227 R HN 0.135 nan 8.270 nan 0.000 0.477 228 R N 2.508 123.053 120.500 0.076 0.000 2.343 228 R HA 0.194 4.535 4.340 0.002 0.000 0.326 228 R C 0.148 176.327 176.300 -0.202 0.000 1.055 228 R CA 0.061 56.035 56.100 -0.210 0.000 0.961 228 R CB 0.082 30.398 30.300 0.026 0.000 0.978 228 R HN 0.401 nan 8.270 nan 0.000 0.443 229 L N 3.263 124.295 121.223 -0.318 0.000 2.265 229 L HA 0.159 4.500 4.340 0.002 0.000 0.288 229 L C 0.352 177.150 176.870 -0.120 0.000 1.058 229 L CA -0.680 54.066 54.840 -0.156 0.000 0.809 229 L CB 0.865 42.846 42.059 -0.129 0.000 1.179 229 L HN 0.461 nan 8.230 nan 0.000 0.429 230 E N 5.447 125.618 120.200 -0.048 0.000 3.379 230 E HA -0.116 4.235 4.350 0.002 0.000 0.257 230 E C -2.023 174.565 176.600 -0.019 0.000 0.882 230 E CA -0.346 56.041 56.400 -0.021 0.000 0.962 230 E CB -0.255 29.449 29.700 0.008 0.000 0.900 230 E HN 0.311 nan 8.360 nan 0.000 0.560 231 P HA 0.005 nan 4.420 nan 0.000 0.269 231 P C -0.272 177.036 177.300 0.012 0.000 1.215 231 P CA -0.111 62.983 63.100 -0.010 0.000 0.780 231 P CB 0.882 32.570 31.700 -0.021 0.000 0.898 232 V N 3.965 123.905 119.914 0.044 0.000 2.357 232 V HA 0.265 4.386 4.120 0.002 0.000 0.281 232 V C -0.096 176.011 176.094 0.023 0.000 1.015 232 V CA -0.919 61.414 62.300 0.056 0.000 0.827 232 V CB 1.089 32.978 31.823 0.111 0.000 1.018 232 V HN 0.439 nan 8.190 nan 0.000 0.432 233 V N 4.074 123.962 119.914 -0.042 0.000 2.811 233 V HA 0.581 4.702 4.120 0.002 0.000 0.302 233 V C 0.829 176.874 176.094 -0.082 0.000 1.063 233 V CA 0.683 62.914 62.300 -0.114 0.000 1.088 233 V CB 1.188 32.947 31.823 -0.106 0.000 0.982 233 V HN 0.980 nan 8.190 nan 0.000 0.485 234 S N 1.430 117.035 115.700 -0.159 0.000 2.625 234 S HA 0.113 4.584 4.470 0.002 0.000 0.258 234 S C 0.905 175.466 174.600 -0.065 0.000 1.256 234 S CA 0.212 58.368 58.200 -0.074 0.000 0.983 234 S CB 0.750 63.869 63.200 -0.135 0.000 1.032 234 S HN 1.026 nan 8.310 nan 0.000 0.572 235 D N 0.435 120.809 120.400 -0.043 0.000 2.098 235 D HA 0.261 4.902 4.640 0.002 0.000 0.207 235 D C 0.077 176.317 176.300 -0.099 0.000 0.979 235 D CA 1.738 55.710 54.000 -0.047 0.000 0.878 235 D CB -0.203 40.583 40.800 -0.023 0.000 1.028 235 D HN 0.715 nan 8.370 nan 0.000 0.452 236 A N -0.298 122.431 122.820 -0.151 0.000 2.158 236 A HA 0.354 4.675 4.320 0.002 0.000 0.289 236 A C -1.202 176.135 177.584 -0.411 0.000 0.995 236 A CA -0.590 51.268 52.037 -0.299 0.000 0.915 236 A CB -0.221 18.564 19.000 -0.358 0.000 1.002 236 A HN 0.141 nan 8.150 nan 0.000 0.343 237 I N 2.568 122.943 120.570 -0.325 0.000 2.336 237 I HA 0.440 4.611 4.170 0.002 0.000 0.292 237 I C -0.929 175.085 176.117 -0.171 0.000 0.991 237 I CA -0.659 60.540 61.300 -0.168 0.000 1.227 237 I CB 1.233 39.252 38.000 0.031 0.000 1.366 237 I HN 0.625 nan 8.210 nan 0.000 0.466 238 Y N 3.457 123.796 120.300 0.064 0.000 2.335 238 Y HA 0.213 4.764 4.550 0.001 0.000 0.339 238 Y C 0.486 176.234 175.900 -0.254 0.000 0.987 238 Y CA -0.828 57.263 58.100 -0.015 0.000 1.140 238 Y CB 0.601 39.052 38.460 -0.015 0.000 1.173 238 Y HN 0.486 nan 8.280 nan 0.000 0.486 239 D N 1.129 121.294 120.400 -0.391 0.000 2.506 239 D HA -0.084 4.557 4.640 0.002 0.000 0.234 239 D C 1.120 177.197 176.300 -0.373 0.000 1.143 239 D CA 0.638 54.039 54.000 -0.998 0.000 0.871 239 D CB 1.177 41.589 40.800 -0.647 0.000 1.190 239 D HN 0.626 nan 8.370 nan 0.000 0.459 240 S N 3.574 119.058 115.700 -0.361 0.000 2.470 240 S HA -0.067 4.404 4.470 0.002 0.000 0.222 240 S C 1.645 176.159 174.600 -0.143 0.000 1.024 240 S CA 0.115 58.207 58.200 -0.179 0.000 0.931 240 S CB 0.007 63.115 63.200 -0.153 0.000 0.791 240 S HN 0.470 nan 8.310 nan 0.000 0.513 241 K N 2.231 122.528 120.400 -0.171 0.000 2.152 241 K HA 0.074 4.395 4.320 0.002 0.000 0.206 241 K C 0.804 177.380 176.600 -0.040 0.000 1.048 241 K CA 0.909 57.143 56.287 -0.089 0.000 0.933 241 K CB -0.958 31.502 32.500 -0.067 0.000 0.721 241 K HN 0.551 nan 8.250 nan 0.000 0.447 242 A N 1.982 124.783 122.820 -0.032 0.000 2.520 242 A HA 0.149 4.470 4.320 0.002 0.000 0.245 242 A C -1.846 175.721 177.584 -0.028 0.000 1.072 242 A CA -0.968 51.070 52.037 0.002 0.000 0.761 242 A CB 0.259 19.278 19.000 0.032 0.000 1.004 242 A HN 0.084 nan 8.150 nan 0.000 0.499 243 P HA -0.118 nan 4.420 nan 0.000 0.227 243 P C 0.389 177.649 177.300 -0.066 0.000 1.145 243 P CA 1.786 64.853 63.100 -0.054 0.000 0.769 243 P CB -0.144 31.522 31.700 -0.057 0.000 0.769 244 N N -2.962 115.701 118.700 -0.063 0.000 2.387 244 N HA 0.372 5.113 4.740 0.002 0.000 0.259 244 N C 0.513 175.955 175.510 -0.113 0.000 1.369 244 N CA -0.244 52.755 53.050 -0.084 0.000 0.867 244 N CB 0.574 39.013 38.487 -0.081 0.000 1.341 244 N HN -0.136 nan 8.380 nan 0.000 0.495 245 A N 0.095 122.857 122.820 -0.098 0.000 2.653 245 A HA 0.248 4.569 4.320 0.002 0.000 0.248 245 A C 0.639 178.177 177.584 -0.076 0.000 1.211 245 A CA -0.125 51.842 52.037 -0.117 0.000 0.991 245 A CB 0.025 18.980 19.000 -0.075 0.000 1.252 245 A HN 0.384 nan 8.150 nan 0.000 0.593 246 S N -0.068 115.591 115.700 -0.068 0.000 2.614 246 S HA 0.303 4.774 4.470 0.002 0.000 0.265 246 S C -0.114 174.460 174.600 -0.044 0.000 1.303 246 S CA -0.441 57.727 58.200 -0.052 0.000 1.000 246 S CB 0.317 63.491 63.200 -0.043 0.000 0.935 246 S HN 0.402 nan 8.310 nan 0.000 0.551 247 N N 0.587 119.269 118.700 -0.029 0.000 2.488 247 N HA 0.243 4.984 4.740 0.002 0.000 0.274 247 N C -0.755 174.741 175.510 -0.024 0.000 1.111 247 N CA -0.687 52.348 53.050 -0.025 0.000 0.974 247 N CB 0.269 38.748 38.487 -0.013 0.000 1.089 247 N HN 0.372 nan 8.380 nan 0.000 0.465 248 L N 2.713 123.916 121.223 -0.032 0.000 2.397 248 L HA 0.341 4.682 4.340 0.002 0.000 0.271 248 L C 0.416 177.271 176.870 -0.024 0.000 1.148 248 L CA 0.652 55.473 54.840 -0.032 0.000 0.825 248 L CB 0.162 42.193 42.059 -0.045 0.000 1.117 248 L HN 0.620 nan 8.230 nan 0.000 0.456 249 K N 3.052 123.443 120.400 -0.015 0.000 2.557 249 K HA 0.464 4.784 4.320 0.002 0.000 0.257 249 K C -1.531 175.067 176.600 -0.004 0.000 0.933 249 K CA -0.568 55.713 56.287 -0.010 0.000 0.820 249 K CB 1.949 34.448 32.500 -0.001 0.000 1.330 249 K HN 0.471 nan 8.250 nan 0.000 0.432 250 I N 5.205 125.770 120.570 -0.008 0.000 2.297 250 I HA 0.093 4.264 4.170 0.002 0.000 0.291 250 I C 1.150 177.276 176.117 0.015 0.000 1.033 250 I CA -0.459 60.842 61.300 0.001 0.000 1.253 250 I CB 1.543 39.538 38.000 -0.009 0.000 1.396 250 I HN 0.451 nan 8.210 nan 0.000 0.476 251 V N 5.773 125.702 119.914 0.025 0.000 2.500 251 V HA 0.141 4.262 4.120 0.002 0.000 0.243 251 V C 1.058 177.172 176.094 0.034 0.000 1.039 251 V CA 1.000 63.315 62.300 0.026 0.000 1.053 251 V CB -0.403 31.434 31.823 0.023 0.000 0.695 251 V HN 0.660 nan 8.190 nan 0.000 0.463 252 R N -0.751 119.777 120.500 0.046 0.000 2.680 252 R HA 0.666 5.007 4.340 0.002 0.000 0.269 252 R C -1.668 174.677 176.300 0.075 0.000 1.026 252 R CA -0.483 55.651 56.100 0.056 0.000 0.889 252 R CB 2.308 32.641 30.300 0.054 0.000 1.241 252 R HN 0.208 nan 8.270 nan 0.000 0.463 253 M N 2.306 121.953 119.600 0.078 0.000 2.271 253 M HA 0.136 4.617 4.480 0.002 0.000 0.285 253 M C 0.190 176.539 176.300 0.083 0.000 1.059 253 M CA -0.634 54.721 55.300 0.092 0.000 0.940 253 M CB 2.194 34.852 32.600 0.095 0.000 1.636 253 M HN 0.617 nan 8.290 nan 0.000 0.460 254 D N 1.591 122.037 120.400 0.077 0.000 2.263 254 D HA -0.101 4.540 4.640 0.002 0.000 0.208 254 D C 0.427 176.755 176.300 0.047 0.000 0.971 254 D CA 1.119 55.139 54.000 0.033 0.000 0.867 254 D CB 0.422 41.199 40.800 -0.038 0.000 0.929 254 D HN 0.528 nan 8.370 nan 0.000 0.492 255 R N -0.993 119.561 120.500 0.089 0.000 2.604 255 R HA 0.348 4.689 4.340 0.002 0.000 0.270 255 R C -1.028 175.420 176.300 0.248 0.000 1.052 255 R CA -0.284 55.899 56.100 0.139 0.000 0.902 255 R CB 1.483 31.863 30.300 0.134 0.000 1.233 255 R HN -0.022 nan 8.270 nan 0.000 0.455 256 T N 0.193 114.920 114.554 0.288 0.000 3.355 256 T HA 0.658 5.009 4.350 0.002 0.000 0.276 256 T C -0.554 174.361 174.700 0.358 0.000 1.003 256 T CA 0.027 62.423 62.100 0.494 0.000 0.943 256 T CB 0.670 69.726 68.868 0.313 0.000 1.158 256 T HN 0.569 nan 8.240 nan 0.000 0.513 257 A N -0.346 122.564 122.820 0.151 0.000 2.566 257 A HA 0.912 5.233 4.320 0.002 0.000 0.297 257 A C -0.222 177.205 177.584 -0.260 0.000 1.059 257 A CA -0.454 51.322 52.037 -0.435 0.000 0.691 257 A CB 1.295 20.262 19.000 -0.054 0.000 1.282 257 A HN 0.905 nan 8.150 nan 0.000 0.401 258 G N -0.754 107.628 108.800 -0.697 0.000 2.682 258 G HA2 0.549 4.510 3.960 0.002 0.000 0.290 258 G HA3 0.549 4.510 3.960 0.002 0.000 0.290 258 G C -0.818 173.569 174.900 -0.855 0.000 1.425 258 G CA -0.100 44.746 45.100 -0.424 0.000 0.807 258 G HN 1.529 nan 8.290 nan 0.000 0.482 259 C N 0.929 119.928 119.300 -0.503 0.000 2.601 259 C HA 0.377 4.838 4.460 0.002 0.000 0.409 259 C C 2.419 177.309 174.990 -0.166 0.000 1.293 259 C CA 0.078 58.865 59.018 -0.385 0.000 2.101 259 C CB 0.110 27.837 27.740 -0.021 0.000 2.639 259 C HN 1.102 nan 8.230 nan 0.000 0.592 260 V N 3.863 123.641 119.914 -0.226 0.000 2.660 260 V HA -0.123 3.998 4.120 0.002 0.000 0.257 260 V C 1.868 177.853 176.094 -0.181 0.000 1.088 260 V CA 2.617 64.719 62.300 -0.330 0.000 1.106 260 V CB -1.656 30.035 31.823 -0.219 0.000 0.686 260 V HN 0.977 nan 8.190 nan 0.000 0.481 261 T N 0.423 114.930 114.554 -0.078 0.000 2.788 261 T HA 0.299 4.650 4.350 0.002 0.000 0.268 261 T C 1.228 175.933 174.700 0.007 0.000 1.044 261 T CA 1.579 63.664 62.100 -0.024 0.000 1.139 261 T CB -0.819 68.053 68.868 0.008 0.000 0.867 261 T HN 1.523 nan 8.240 nan 0.000 0.454 262 G N -0.093 108.728 108.800 0.036 0.000 2.725 262 G HA2 0.251 4.212 3.960 0.002 0.000 0.220 262 G HA3 0.251 4.212 3.960 0.002 0.000 0.220 262 G C 0.627 175.583 174.900 0.093 0.000 1.357 262 G CA -0.352 44.808 45.100 0.099 0.000 0.866 262 G HN 1.350 nan 8.290 nan 0.000 0.548 263 G N -1.150 107.717 108.800 0.112 0.000 2.198 263 G HA2 -0.066 3.895 3.960 0.002 0.000 0.257 263 G HA3 -0.066 3.895 3.960 0.002 0.000 0.257 263 G C 0.049 175.006 174.900 0.096 0.000 1.042 263 G CA 1.362 46.523 45.100 0.102 0.000 0.791 263 G HN 1.134 nan 8.290 nan 0.000 0.502 264 E N 0.274 120.538 120.200 0.107 0.000 2.129 264 E HA 0.305 4.656 4.350 0.002 0.000 0.268 264 E C 0.289 176.929 176.600 0.067 0.000 0.900 264 E CA -0.610 55.847 56.400 0.094 0.000 0.755 264 E CB 1.260 31.028 29.700 0.113 0.000 1.117 264 E HN 0.457 nan 8.360 nan 0.000 0.410 265 E N 3.373 123.604 120.200 0.052 0.000 2.437 265 E HA 0.033 4.383 4.350 0.002 0.000 0.263 265 E C -0.439 176.138 176.600 -0.039 0.000 1.030 265 E CA 0.386 56.796 56.400 0.016 0.000 0.934 265 E CB 0.555 30.305 29.700 0.083 0.000 0.943 265 E HN 0.341 nan 8.360 nan 0.000 0.444 266 I N 3.049 123.497 120.570 -0.203 0.000 2.827 266 I HA 0.191 4.362 4.170 0.002 0.000 0.298 266 I C -1.280 174.763 176.117 -0.123 0.000 1.235 266 I CA -0.645 60.519 61.300 -0.227 0.000 1.021 266 I CB 1.350 39.032 38.000 -0.531 0.000 1.259 266 I HN 0.480 nan 8.210 nan 0.000 0.427 267 Y N 4.404 124.577 120.300 -0.213 0.000 2.328 267 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 267 Y C -0.188 175.691 175.900 -0.035 0.000 0.966 267 Y CA -0.781 57.257 58.100 -0.103 0.000 1.136 267 Y CB 1.891 40.325 38.460 -0.043 0.000 1.170 267 Y HN 0.336 nan 8.280 nan 0.000 0.470 268 L N 5.291 126.579 121.223 0.109 0.000 2.342 268 L HA 0.525 4.866 4.340 0.002 0.000 0.276 268 L C -1.452 175.469 176.870 0.085 0.000 0.997 268 L CA -0.513 54.404 54.840 0.128 0.000 0.838 268 L CB 0.653 42.841 42.059 0.215 0.000 1.224 268 L HN 0.527 nan 8.230 nan 0.000 0.416 269 L N 5.228 126.507 121.223 0.092 0.000 2.290 269 L HA 0.433 4.774 4.340 0.002 0.000 0.284 269 L C -0.008 176.905 176.870 0.071 0.000 1.078 269 L CA -0.498 54.395 54.840 0.088 0.000 0.815 269 L CB 0.939 43.049 42.059 0.085 0.000 1.162 269 L HN 0.775 nan 8.230 nan 0.000 0.435 270 C N -0.016 119.338 119.300 0.090 0.000 3.235 270 C HA 0.633 5.094 4.460 0.002 0.000 0.351 270 C C -0.251 174.842 174.990 0.173 0.000 1.520 270 C CA -1.040 58.029 59.018 0.084 0.000 1.474 270 C CB 1.795 29.552 27.740 0.029 0.000 2.019 270 C HN 0.612 nan 8.230 nan 0.000 0.446 271 D N 0.864 121.344 120.400 0.133 0.000 2.283 271 D HA 0.259 4.899 4.640 0.002 0.000 0.248 271 D C -0.252 176.154 176.300 0.176 0.000 1.072 271 D CA -0.025 54.092 54.000 0.195 0.000 0.929 271 D CB 0.982 41.833 40.800 0.085 0.000 1.182 271 D HN 0.717 nan 8.370 nan 0.000 0.433 272 K N 1.257 121.811 120.400 0.257 0.000 2.434 272 K HA -0.024 4.297 4.320 0.002 0.000 0.266 272 K C -0.724 175.774 176.600 -0.170 0.000 1.096 272 K CA 0.223 56.384 56.287 -0.210 0.000 1.182 272 K CB -0.237 32.202 32.500 -0.101 0.000 0.813 272 K HN 0.246 nan 8.250 nan 0.000 0.490 273 V N 1.466 121.236 119.914 -0.241 0.000 2.823 273 V HA 0.290 4.411 4.120 0.002 0.000 0.312 273 V C -0.550 175.447 176.094 -0.161 0.000 1.072 273 V CA -1.168 61.042 62.300 -0.151 0.000 0.937 273 V CB 1.692 33.449 31.823 -0.110 0.000 1.013 273 V HN 0.798 nan 8.190 nan 0.000 0.430 274 Q N 2.469 122.202 119.800 -0.113 0.000 2.324 274 Q HA 0.211 4.552 4.340 0.002 0.000 0.257 274 Q C 1.287 177.247 176.000 -0.068 0.000 1.080 274 Q CA 0.104 55.850 55.803 -0.096 0.000 0.907 274 Q CB 0.746 29.437 28.738 -0.077 0.000 1.274 274 Q HN 0.873 nan 8.270 nan 0.000 0.434 275 K N 2.916 123.273 120.400 -0.071 0.000 2.128 275 K HA -0.290 4.031 4.320 0.002 0.000 0.220 275 K C -0.203 176.404 176.600 0.011 0.000 1.049 275 K CA 2.438 58.708 56.287 -0.029 0.000 0.948 275 K CB 0.119 32.600 32.500 -0.032 0.000 0.742 275 K HN 0.676 nan 8.250 nan 0.000 0.465 276 D N -0.791 119.600 120.400 -0.015 0.000 2.587 276 D HA 0.049 4.690 4.640 0.002 0.000 0.233 276 D C -0.527 175.748 176.300 -0.042 0.000 1.213 276 D CA 0.118 54.105 54.000 -0.022 0.000 0.827 276 D CB 0.537 41.318 40.800 -0.031 0.000 1.006 276 D HN 0.225 nan 8.370 nan 0.000 0.490 277 D N -0.014 120.363 120.400 -0.038 0.000 2.783 277 D HA 0.134 4.775 4.640 0.002 0.000 0.306 277 D C -1.070 175.199 176.300 -0.053 0.000 1.633 277 D CA -0.270 53.695 54.000 -0.059 0.000 0.796 277 D CB 0.209 40.971 40.800 -0.063 0.000 1.230 277 D HN -0.006 nan 8.370 nan 0.000 0.441 278 I N 1.410 121.973 120.570 -0.013 0.000 2.730 278 I HA 0.513 4.684 4.170 0.002 0.000 0.298 278 I C -1.577 174.596 176.117 0.094 0.000 1.089 278 I CA -0.459 60.850 61.300 0.015 0.000 1.041 278 I CB 1.768 39.784 38.000 0.027 0.000 1.235 278 I HN 0.125 nan 8.210 nan 0.000 0.423 279 Q N 6.404 126.237 119.800 0.056 0.000 2.435 279 Q HA 0.597 4.938 4.340 0.002 0.000 0.282 279 Q C -1.883 174.160 176.000 0.071 0.000 1.020 279 Q CA -0.943 54.910 55.803 0.082 0.000 0.820 279 Q CB 2.303 30.916 28.738 -0.209 0.000 1.436 279 Q HN 0.419 nan 8.270 nan 0.000 0.395 280 I N 1.719 122.364 120.570 0.124 0.000 2.315 280 I HA 0.442 4.613 4.170 0.002 0.000 0.291 280 I C -0.236 175.956 176.117 0.124 0.000 1.006 280 I CA -0.351 60.894 61.300 -0.092 0.000 1.265 280 I CB 1.017 38.705 38.000 -0.520 0.000 1.387 280 I HN 0.695 nan 8.210 nan 0.000 0.475 281 R N 5.832 126.358 120.500 0.043 0.000 2.445 281 R HA 0.582 4.923 4.340 0.002 0.000 0.308 281 R C -1.699 174.557 176.300 -0.073 0.000 0.961 281 R CA -0.422 55.785 56.100 0.180 0.000 0.862 281 R CB 1.275 31.744 30.300 0.282 0.000 1.144 281 R HN 0.279 nan 8.270 nan 0.000 0.447 282 F N 5.333 125.304 119.950 0.035 0.000 2.458 282 F HA 0.407 4.935 4.527 0.001 0.000 0.336 282 F C -0.428 175.496 175.800 0.207 0.000 1.114 282 F CA -0.398 57.713 58.000 0.185 0.000 0.987 282 F CB 1.324 40.500 39.000 0.293 0.000 1.130 282 F HN 0.470 nan 8.300 nan 0.000 0.458 283 Y N -0.154 120.392 120.300 0.411 0.000 2.644 283 Y HA 0.791 5.341 4.550 0.001 0.000 0.338 283 Y C -1.480 174.766 175.900 0.576 0.000 1.119 283 Y CA -1.540 56.794 58.100 0.390 0.000 1.060 283 Y CB 1.598 40.166 38.460 0.180 0.000 1.294 283 Y HN 0.600 nan 8.280 nan 0.000 0.472 284 E N 0.872 121.436 120.200 0.607 0.000 2.356 284 E HA 0.166 4.517 4.350 0.002 0.000 0.275 284 E C -1.512 175.317 176.600 0.383 0.000 0.904 284 E CA -0.840 55.788 56.400 0.379 0.000 0.757 284 E CB 1.737 31.663 29.700 0.376 0.000 1.232 284 E HN 0.748 nan 8.360 nan 0.000 0.442 285 E N 4.530 124.895 120.200 0.275 0.000 1.814 285 E HA 0.031 4.382 4.350 0.002 0.000 0.264 285 E C -0.998 175.703 176.600 0.167 0.000 1.179 285 E CA 0.065 56.608 56.400 0.239 0.000 0.972 285 E CB 0.313 30.141 29.700 0.214 0.000 1.077 285 E HN 0.508 nan 8.360 nan 0.000 0.417 286 E N 3.130 123.434 120.200 0.172 0.000 2.290 286 E HA -0.025 4.326 4.350 0.002 0.000 0.277 286 E C 0.866 177.521 176.600 0.090 0.000 1.035 286 E CA -0.077 56.395 56.400 0.119 0.000 0.873 286 E CB 0.861 30.637 29.700 0.128 0.000 1.029 286 E HN 0.590 nan 8.360 nan 0.000 0.419 287 E N 3.674 123.912 120.200 0.065 0.000 2.049 287 E HA -0.277 4.074 4.350 0.002 0.000 0.198 287 E C 0.347 176.976 176.600 0.048 0.000 1.007 287 E CA 1.669 58.100 56.400 0.052 0.000 0.809 287 E CB -0.052 29.670 29.700 0.036 0.000 0.749 287 E HN 0.595 nan 8.360 nan 0.000 0.450 288 N N -0.007 118.719 118.700 0.043 0.000 3.059 288 N HA 0.125 4.866 4.740 0.002 0.000 0.321 288 N C 0.411 175.950 175.510 0.048 0.000 1.224 288 N CA 0.643 53.715 53.050 0.038 0.000 1.197 288 N CB 0.503 39.008 38.487 0.029 0.000 1.453 288 N HN 0.394 nan 8.380 nan 0.000 0.544 289 G N -0.597 108.234 108.800 0.052 0.000 3.355 289 G HA2 0.100 4.061 3.960 0.002 0.000 0.247 289 G HA3 0.100 4.061 3.960 0.002 0.000 0.247 289 G C 0.276 175.222 174.900 0.077 0.000 1.818 289 G CA -0.132 45.002 45.100 0.058 0.000 1.309 289 G HN 1.486 nan 8.290 nan 0.000 0.546 290 G N -1.150 107.708 108.800 0.096 0.000 2.885 290 G HA2 0.515 4.476 3.960 0.002 0.000 0.233 290 G HA3 0.515 4.476 3.960 0.002 0.000 0.233 290 G C -0.021 174.968 174.900 0.148 0.000 2.964 290 G CA 0.541 45.719 45.100 0.131 0.000 0.824 290 G HN 1.507 nan 8.290 nan 0.000 0.441 291 V N -0.759 119.251 119.914 0.160 0.000 6.536 291 V HA 0.768 4.889 4.120 0.002 0.000 0.272 291 V C 1.307 177.558 176.094 0.260 0.000 1.632 291 V CA -0.101 62.295 62.300 0.159 0.000 0.586 291 V CB -0.685 31.210 31.823 0.119 0.000 1.502 291 V HN 1.171 nan 8.190 nan 0.000 0.368 292 W N 2.383 123.713 121.300 0.049 0.000 3.088 292 W HA -0.196 4.465 4.660 0.001 0.000 0.440 292 W C -0.069 176.504 176.519 0.089 0.000 1.852 292 W CA 1.279 58.651 57.345 0.044 0.000 0.461 292 W CB -0.422 29.055 29.460 0.028 0.000 2.859 292 W HN 0.757 nan 8.180 nan 0.000 0.420 293 E N 5.246 124.877 120.200 -0.947 0.000 2.343 293 E HA 0.788 5.139 4.350 0.002 0.000 0.278 293 E C -0.082 175.661 176.600 -1.429 0.000 0.910 293 E CA -0.781 55.060 56.400 -0.932 0.000 0.757 293 E CB 1.891 31.295 29.700 -0.494 0.000 1.218 293 E HN 0.575 nan 8.360 nan 0.000 0.435 294 G N 1.481 109.568 108.800 -1.187 0.000 2.533 294 G HA2 0.679 4.640 3.960 0.002 0.000 0.304 294 G HA3 0.679 4.640 3.960 0.002 0.000 0.304 294 G C -1.599 172.999 174.900 -0.502 0.000 1.263 294 G CA -0.727 43.916 45.100 -0.763 0.000 0.964 294 G HN 0.292 nan 8.290 nan 0.000 0.479 295 F N -0.032 119.983 119.950 0.109 0.000 2.540 295 F HA 0.602 5.130 4.527 0.001 0.000 0.317 295 F C 0.903 176.817 175.800 0.189 0.000 1.104 295 F CA -0.928 57.166 58.000 0.158 0.000 0.913 295 F CB 2.042 41.048 39.000 0.010 0.000 1.170 295 F HN 0.704 nan 8.300 nan 0.000 0.450 296 G N 0.515 109.594 108.800 0.464 0.000 2.614 296 G HA2 0.254 4.215 3.960 0.002 0.000 0.239 296 G HA3 0.254 4.215 3.960 0.002 0.000 0.239 296 G C -1.156 173.943 174.900 0.332 0.000 1.240 296 G CA -0.151 45.189 45.100 0.400 0.000 0.842 296 G HN 0.584 nan 8.290 nan 0.000 0.584 297 D N 0.364 121.004 120.400 0.400 0.000 2.441 297 D HA 0.543 5.184 4.640 0.002 0.000 0.231 297 D C -0.412 176.083 176.300 0.326 0.000 1.073 297 D CA -0.455 53.678 54.000 0.222 0.000 0.850 297 D CB 0.267 41.172 40.800 0.174 0.000 1.062 297 D HN 0.263 nan 8.370 nan 0.000 0.524 298 F N 0.268 120.294 119.950 0.127 0.000 2.789 298 F HA 0.772 5.300 4.527 0.001 0.000 0.319 298 F C -0.935 174.893 175.800 0.046 0.000 1.168 298 F CA -0.987 57.079 58.000 0.110 0.000 0.934 298 F CB 0.988 40.086 39.000 0.162 0.000 1.375 298 F HN 0.028 nan 8.300 nan 0.000 0.480 299 S N 0.940 116.795 115.700 0.260 0.000 2.671 299 S HA 0.492 4.963 4.470 0.002 0.000 0.299 299 S C -2.178 172.568 174.600 0.244 0.000 1.116 299 S CA -1.387 56.873 58.200 0.100 0.000 0.912 299 S CB 2.494 65.728 63.200 0.057 0.000 1.130 299 S HN 0.625 nan 8.310 nan 0.000 0.501 300 P HA -0.107 nan 4.420 nan 0.000 0.218 300 P C 0.805 178.164 177.300 0.099 0.000 1.148 300 P CA 1.443 64.613 63.100 0.118 0.000 0.822 300 P CB -0.407 31.318 31.700 0.043 0.000 0.784 301 T N -0.228 114.375 114.554 0.083 0.000 3.155 301 T HA -0.027 4.324 4.350 0.002 0.000 0.264 301 T C 0.915 175.660 174.700 0.074 0.000 1.160 301 T CA 0.957 63.095 62.100 0.064 0.000 1.075 301 T CB -0.444 68.453 68.868 0.048 0.000 0.921 301 T HN 0.251 nan 8.240 nan 0.000 0.533 302 D N 0.932 121.403 120.400 0.118 0.000 2.431 302 D HA 0.133 4.774 4.640 0.002 0.000 0.213 302 D C -0.077 176.230 176.300 0.012 0.000 1.130 302 D CA 0.140 54.190 54.000 0.082 0.000 0.834 302 D CB 0.939 41.839 40.800 0.166 0.000 0.985 302 D HN 0.254 nan 8.370 nan 0.000 0.504 303 V N 2.141 122.075 119.914 0.035 0.000 2.320 303 V HA 0.108 4.229 4.120 0.002 0.000 0.265 303 V C 0.076 176.191 176.094 0.035 0.000 1.048 303 V CA -0.839 61.447 62.300 -0.024 0.000 0.865 303 V CB 0.435 32.246 31.823 -0.021 0.000 1.043 303 V HN 0.085 nan 8.190 nan 0.000 0.474 304 H N 5.876 124.902 119.070 -0.073 0.000 2.899 304 H HA 0.260 4.817 4.556 0.001 0.000 0.303 304 H C 1.011 176.329 175.328 -0.017 0.000 1.042 304 H CA -0.403 55.625 56.048 -0.034 0.000 1.479 304 H CB 0.132 29.879 29.762 -0.025 0.000 1.493 304 H HN 0.624 nan 8.280 nan 0.000 0.534 305 R N 4.755 125.139 120.500 -0.192 0.000 2.727 305 R HA -0.325 4.016 4.340 0.002 0.000 0.224 305 R C 0.191 176.273 176.300 -0.363 0.000 0.789 305 R CA 1.050 56.996 56.100 -0.257 0.000 0.532 305 R CB -1.387 28.736 30.300 -0.295 0.000 1.130 305 R HN 0.928 nan 8.270 nan 0.000 0.511 306 Q N -2.604 116.968 119.800 -0.379 0.000 2.377 306 Q HA -0.278 4.063 4.340 0.002 0.000 0.234 306 Q C 0.009 175.507 176.000 -0.837 0.000 0.847 306 Q CA 1.775 57.221 55.803 -0.595 0.000 1.280 306 Q CB -0.969 27.329 28.738 -0.733 0.000 1.717 306 Q HN 0.693 nan 8.270 nan 0.000 0.579 307 F N -2.081 117.795 119.950 -0.124 0.000 2.871 307 F HA 0.496 5.024 4.527 0.001 0.000 0.344 307 F C 0.631 176.389 175.800 -0.070 0.000 1.078 307 F CA -0.032 57.908 58.000 -0.099 0.000 1.149 307 F CB 1.192 40.125 39.000 -0.111 0.000 1.087 307 F HN 0.091 nan 8.300 nan 0.000 0.557 308 A N 0.880 123.736 122.820 0.060 0.000 2.539 308 A HA 0.842 5.162 4.320 0.002 0.000 0.296 308 A C -1.374 176.184 177.584 -0.044 0.000 1.073 308 A CA -0.474 51.595 52.037 0.052 0.000 0.700 308 A CB 1.621 20.707 19.000 0.143 0.000 1.296 308 A HN 0.131 nan 8.150 nan 0.000 0.405 309 I N 1.504 122.014 120.570 -0.100 0.000 2.571 309 I HA 0.349 4.519 4.170 0.002 0.000 0.289 309 I C -1.234 174.763 176.117 -0.200 0.000 1.115 309 I CA -0.714 60.454 61.300 -0.219 0.000 1.045 309 I CB 2.242 40.026 38.000 -0.361 0.000 1.238 309 I HN 0.368 nan 8.210 nan 0.000 0.424 310 V N 7.718 127.468 119.914 -0.273 0.000 2.347 310 V HA 0.500 4.621 4.120 0.002 0.000 0.280 310 V C -0.547 175.522 176.094 -0.042 0.000 1.021 310 V CA -0.353 61.729 62.300 -0.363 0.000 0.847 310 V CB 1.086 32.579 31.823 -0.549 0.000 0.990 310 V HN 0.548 nan 8.190 nan 0.000 0.444 311 F N 3.669 123.592 119.950 -0.044 0.000 2.692 311 F HA 0.783 5.311 4.527 0.002 0.000 0.320 311 F C -0.709 175.191 175.800 0.167 0.000 1.123 311 F CA -1.363 56.718 58.000 0.134 0.000 0.961 311 F CB 1.507 40.653 39.000 0.244 0.000 1.383 311 F HN 0.082 nan 8.300 nan 0.000 0.483 312 K N 1.394 122.037 120.400 0.404 0.000 2.138 312 K HA 0.383 4.704 4.320 0.002 0.000 0.263 312 K C -0.527 176.318 176.600 0.408 0.000 0.965 312 K CA -0.481 55.961 56.287 0.258 0.000 0.868 312 K CB 1.834 34.462 32.500 0.213 0.000 1.083 312 K HN 0.917 nan 8.250 nan 0.000 0.443 313 T N -0.044 114.659 114.554 0.249 0.000 2.897 313 T HA 0.316 4.667 4.350 0.002 0.000 0.294 313 T C -2.117 172.658 174.700 0.126 0.000 1.004 313 T CA -1.586 60.625 62.100 0.185 0.000 1.106 313 T CB 0.938 69.916 68.868 0.183 0.000 0.949 313 T HN 0.291 nan 8.240 nan 0.000 0.520 314 P HA 0.266 nan 4.420 nan 0.000 0.276 314 P C -0.473 176.917 177.300 0.150 0.000 1.244 314 P CA -0.752 62.404 63.100 0.094 0.000 0.801 314 P CB 0.856 32.593 31.700 0.062 0.000 1.006 315 K N 1.221 121.699 120.400 0.131 0.000 2.382 315 K HA 0.070 4.391 4.320 0.002 0.000 0.275 315 K C 0.161 176.842 176.600 0.135 0.000 1.009 315 K CA 0.088 56.419 56.287 0.073 0.000 0.970 315 K CB 0.030 32.561 32.500 0.052 0.000 0.934 315 K HN 0.443 nan 8.250 nan 0.000 0.479 316 Y N 2.830 122.919 120.300 -0.351 0.000 2.326 316 Y HA -0.014 4.537 4.550 0.002 0.000 0.324 316 Y C 1.383 177.016 175.900 -0.444 0.000 1.291 316 Y CA -0.588 57.140 58.100 -0.619 0.000 1.348 316 Y CB 0.885 38.546 38.460 -1.331 0.000 1.294 316 Y HN 0.586 nan 8.280 nan 0.000 0.525 317 K N 0.428 119.792 120.400 -1.726 0.000 1.969 317 K HA -0.147 4.174 4.320 0.002 0.000 0.216 317 K C 0.050 176.189 176.600 -0.768 0.000 1.048 317 K CA 1.847 57.450 56.287 -1.140 0.000 0.948 317 K CB -0.380 31.272 32.500 -1.414 0.000 0.726 317 K HN 0.503 nan 8.250 nan 0.000 0.442 318 D N 2.131 121.993 120.400 -0.896 0.000 2.483 318 D HA 0.031 4.672 4.640 0.002 0.000 0.220 318 D C 0.768 176.942 176.300 -0.209 0.000 1.173 318 D CA -0.048 53.717 54.000 -0.391 0.000 0.964 318 D CB 1.403 42.040 40.800 -0.272 0.000 1.046 318 D HN 0.251 nan 8.370 nan 0.000 0.517 319 V N 1.056 120.865 119.914 -0.175 0.000 3.444 319 V HA 0.002 4.123 4.120 0.002 0.000 0.271 319 V C 0.801 176.855 176.094 -0.067 0.000 1.188 319 V CA 0.786 63.024 62.300 -0.104 0.000 1.168 319 V CB -0.800 30.970 31.823 -0.090 0.000 0.810 319 V HN 0.286 nan 8.190 nan 0.000 0.500 320 N N 0.168 118.825 118.700 -0.072 0.000 2.270 320 N HA 0.298 5.039 4.740 0.002 0.000 0.198 320 N C 0.240 175.728 175.510 -0.037 0.000 1.117 320 N CA -0.324 52.697 53.050 -0.049 0.000 0.845 320 N CB 0.423 38.877 38.487 -0.054 0.000 0.980 320 N HN 0.466 nan 8.380 nan 0.000 0.486 321 I N 1.315 121.866 120.570 -0.032 0.000 2.754 321 I HA -0.084 4.087 4.170 0.002 0.000 0.285 321 I C 1.568 177.681 176.117 -0.007 0.000 1.166 321 I CA 0.701 61.992 61.300 -0.014 0.000 1.417 321 I CB 1.036 39.042 38.000 0.010 0.000 1.382 321 I HN 0.104 nan 8.210 nan 0.000 0.588 322 T N 2.863 117.413 114.554 -0.005 0.000 2.969 322 T HA 0.309 4.660 4.350 0.002 0.000 0.250 322 T C 0.595 175.296 174.700 0.001 0.000 1.021 322 T CA -0.110 61.989 62.100 -0.002 0.000 1.003 322 T CB 0.002 68.866 68.868 -0.006 0.000 1.040 322 T HN 0.449 nan 8.240 nan 0.000 0.492 323 K N 3.028 123.427 120.400 -0.003 0.000 2.244 323 K HA 0.467 4.788 4.320 0.002 0.000 0.260 323 K C -2.806 173.789 176.600 -0.008 0.000 0.951 323 K CA -2.511 53.773 56.287 -0.005 0.000 0.826 323 K CB 1.842 34.335 32.500 -0.012 0.000 1.108 323 K HN 0.170 nan 8.250 nan 0.000 0.433 324 P HA -0.012 nan 4.420 nan 0.000 0.268 324 P C -1.170 176.087 177.300 -0.072 0.000 1.208 324 P CA -0.180 62.907 63.100 -0.022 0.000 0.777 324 P CB 0.816 32.528 31.700 0.020 0.000 0.875 325 A N 2.045 124.780 122.820 -0.141 0.000 2.355 325 A HA 0.522 4.842 4.320 0.002 0.000 0.317 325 A C -0.117 177.313 177.584 -0.257 0.000 1.094 325 A CA -0.582 51.346 52.037 -0.182 0.000 0.764 325 A CB 0.919 19.810 19.000 -0.182 0.000 1.230 325 A HN 0.414 nan 8.150 nan 0.000 0.448 326 S N 1.220 116.784 115.700 -0.227 0.000 2.416 326 S HA 0.476 4.947 4.470 0.002 0.000 0.287 326 S C 0.438 174.826 174.600 -0.354 0.000 1.139 326 S CA -0.304 57.725 58.200 -0.286 0.000 1.058 326 S CB 0.271 63.314 63.200 -0.261 0.000 0.967 326 S HN 1.280 nan 8.310 nan 0.000 0.495 327 V N 0.771 120.477 119.914 -0.347 0.000 3.229 327 V HA 0.809 4.930 4.120 0.002 0.000 0.310 327 V C -0.921 174.964 176.094 -0.349 0.000 1.206 327 V CA -0.979 61.152 62.300 -0.282 0.000 1.051 327 V CB 0.895 32.730 31.823 0.020 0.000 1.183 327 V HN 0.509 nan 8.190 nan 0.000 0.466 328 F N -0.718 119.131 119.950 -0.167 0.000 2.575 328 F HA 0.874 5.402 4.527 0.001 0.000 0.330 328 F C 0.024 175.730 175.800 -0.156 0.000 1.056 328 F CA -0.987 56.863 58.000 -0.250 0.000 0.964 328 F CB 2.189 40.785 39.000 -0.674 0.000 1.258 328 F HN 0.418 nan 8.300 nan 0.000 0.484 329 V N 1.111 121.090 119.914 0.108 0.000 2.914 329 V HA 0.657 4.777 4.120 0.002 0.000 0.314 329 V C -0.997 175.035 176.094 -0.104 0.000 1.084 329 V CA -0.803 61.312 62.300 -0.309 0.000 0.963 329 V CB 1.936 33.451 31.823 -0.513 0.000 1.025 329 V HN 0.713 nan 8.190 nan 0.000 0.432 330 Q N 1.719 121.417 119.800 -0.170 0.000 2.403 330 Q HA 0.449 4.790 4.340 0.002 0.000 0.267 330 Q C -2.257 173.682 176.000 -0.100 0.000 0.991 330 Q CA -0.783 54.979 55.803 -0.069 0.000 0.906 330 Q CB 2.477 31.238 28.738 0.039 0.000 1.422 330 Q HN 0.583 nan 8.270 nan 0.000 0.400 331 L N 3.396 124.567 121.223 -0.087 0.000 2.331 331 L HA 0.503 4.844 4.340 0.002 0.000 0.278 331 L C -0.381 176.455 176.870 -0.057 0.000 1.106 331 L CA 0.676 55.469 54.840 -0.078 0.000 0.824 331 L CB 1.002 43.019 42.059 -0.070 0.000 1.142 331 L HN 0.562 nan 8.230 nan 0.000 0.443 332 R N 3.876 124.348 120.500 -0.045 0.000 2.621 332 R HA 0.388 4.729 4.340 0.002 0.000 0.284 332 R C -0.944 175.318 176.300 -0.063 0.000 0.998 332 R CA -0.848 55.223 56.100 -0.048 0.000 0.895 332 R CB 1.473 31.761 30.300 -0.021 0.000 1.195 332 R HN 0.688 nan 8.270 nan 0.000 0.450 333 R N 3.603 124.060 120.500 -0.072 0.000 2.202 333 R HA 0.155 4.496 4.340 0.002 0.000 0.334 333 R C 0.548 176.792 176.300 -0.093 0.000 1.036 333 R CA -0.038 56.013 56.100 -0.081 0.000 0.878 333 R CB 0.785 31.033 30.300 -0.087 0.000 1.067 333 R HN 0.661 nan 8.270 nan 0.000 0.457 334 K N 1.293 121.629 120.400 -0.106 0.000 2.160 334 K HA -0.179 4.142 4.320 0.002 0.000 0.206 334 K C 1.334 177.873 176.600 -0.101 0.000 1.047 334 K CA 1.805 58.019 56.287 -0.123 0.000 0.930 334 K CB 0.080 32.497 32.500 -0.138 0.000 0.720 334 K HN 0.548 nan 8.250 nan 0.000 0.450 335 S N 1.816 117.461 115.700 -0.093 0.000 2.350 335 S HA -0.156 4.315 4.470 0.002 0.000 0.193 335 S C 1.404 175.952 174.600 -0.087 0.000 1.322 335 S CA 1.577 59.724 58.200 -0.088 0.000 2.111 335 S CB -0.524 62.619 63.200 -0.096 0.000 0.690 335 S HN 0.488 nan 8.310 nan 0.000 0.359 336 D N 1.091 121.431 120.400 -0.101 0.000 2.351 336 D HA -0.046 4.595 4.640 0.002 0.000 0.216 336 D C 0.490 176.742 176.300 -0.080 0.000 0.968 336 D CA 0.252 54.193 54.000 -0.099 0.000 0.899 336 D CB -0.471 40.244 40.800 -0.142 0.000 0.907 336 D HN 0.188 nan 8.370 nan 0.000 0.514 337 L N -0.709 120.466 121.223 -0.080 0.000 4.089 337 L HA -0.180 4.161 4.340 0.002 0.000 0.408 337 L C -0.121 176.708 176.870 -0.068 0.000 1.184 337 L CA 0.422 55.220 54.840 -0.070 0.000 0.947 337 L CB -1.613 40.412 42.059 -0.058 0.000 2.066 337 L HN 0.097 nan 8.230 nan 0.000 0.851 338 E N 0.315 120.469 120.200 -0.076 0.000 2.408 338 E HA 0.585 4.936 4.350 0.002 0.000 0.259 338 E C 0.900 177.459 176.600 -0.068 0.000 1.110 338 E CA 0.803 57.161 56.400 -0.070 0.000 0.929 338 E CB 0.723 30.377 29.700 -0.077 0.000 0.971 338 E HN 0.398 nan 8.360 nan 0.000 0.438 339 T N -2.244 112.270 114.554 -0.066 0.000 2.903 339 T HA 0.489 4.840 4.350 0.002 0.000 0.299 339 T C 0.089 174.750 174.700 -0.065 0.000 1.093 339 T CA -0.897 61.161 62.100 -0.069 0.000 1.002 339 T CB 1.360 70.175 68.868 -0.087 0.000 1.127 339 T HN 0.332 nan 8.240 nan 0.000 0.488 340 S N 1.424 117.087 115.700 -0.063 0.000 2.624 340 S HA 0.372 4.843 4.470 0.002 0.000 0.263 340 S C 0.052 174.612 174.600 -0.067 0.000 1.287 340 S CA -0.766 57.400 58.200 -0.057 0.000 0.990 340 S CB 0.116 63.285 63.200 -0.053 0.000 0.950 340 S HN 0.773 nan 8.310 nan 0.000 0.561 341 E N 2.623 122.786 120.200 -0.062 0.000 2.376 341 E HA 0.222 4.573 4.350 0.002 0.000 0.266 341 E C -2.040 174.498 176.600 -0.103 0.000 1.009 341 E CA -1.621 54.731 56.400 -0.080 0.000 0.902 341 E CB 0.310 29.976 29.700 -0.058 0.000 0.972 341 E HN 0.513 nan 8.360 nan 0.000 0.439 342 P HA 0.165 nan 4.420 nan 0.000 0.275 342 P C -0.561 176.609 177.300 -0.217 0.000 1.227 342 P CA -0.305 62.656 63.100 -0.231 0.000 0.781 342 P CB 0.844 32.288 31.700 -0.426 0.000 0.906 343 K N 4.032 124.417 120.400 -0.025 0.000 2.221 343 K HA 0.540 4.861 4.320 0.002 0.000 0.258 343 K C -2.527 174.305 176.600 0.386 0.000 0.944 343 K CA -2.574 53.788 56.287 0.126 0.000 0.823 343 K CB 0.732 33.275 32.500 0.072 0.000 1.113 343 K HN 0.227 nan 8.250 nan 0.000 0.431 344 P HA 0.076 nan 4.420 nan 0.000 0.269 344 P C -1.329 176.136 177.300 0.276 0.000 1.215 344 P CA 0.002 63.300 63.100 0.329 0.000 0.780 344 P CB 0.323 32.136 31.700 0.189 0.000 0.898 345 F N 3.018 122.924 119.950 -0.073 0.000 2.588 345 F HA 0.486 5.014 4.527 0.001 0.000 0.314 345 F C -1.891 173.768 175.800 -0.234 0.000 1.134 345 F CA -1.193 56.745 58.000 -0.103 0.000 0.961 345 F CB 1.214 40.193 39.000 -0.035 0.000 1.239 345 F HN 0.019 nan 8.300 nan 0.000 0.448 346 L N 7.046 127.895 121.223 -0.624 0.000 2.305 346 L HA 0.545 4.885 4.340 0.002 0.000 0.284 346 L C -1.877 174.566 176.870 -0.712 0.000 1.013 346 L CA -0.467 54.057 54.840 -0.528 0.000 0.819 346 L CB 0.660 42.575 42.059 -0.241 0.000 1.227 346 L HN 0.485 nan 8.230 nan 0.000 0.417 347 Y N 5.341 125.260 120.300 -0.634 0.000 2.313 347 Y HA 0.493 5.044 4.550 0.001 0.000 0.332 347 Y C -0.454 175.174 175.900 -0.454 0.000 1.071 347 Y CA -0.112 57.575 58.100 -0.688 0.000 1.169 347 Y CB 0.922 38.951 38.460 -0.719 0.000 1.192 347 Y HN 0.571 nan 8.280 nan 0.000 0.487 348 Y N 3.066 123.340 120.300 -0.044 0.000 2.485 348 Y HA 0.747 5.298 4.550 0.002 0.000 0.345 348 Y C -3.023 172.855 175.900 -0.036 0.000 0.998 348 Y CA -4.288 53.778 58.100 -0.057 0.000 1.059 348 Y CB 0.553 38.974 38.460 -0.066 0.000 1.234 348 Y HN 0.332 nan 8.280 nan 0.000 0.461 349 P HA 0.004 nan 4.420 nan 0.000 0.271 349 P C -0.398 176.989 177.300 0.145 0.000 1.233 349 P CA -0.111 63.044 63.100 0.091 0.000 0.789 349 P CB 1.343 33.074 31.700 0.052 0.000 0.951 350 E N 0.000 120.244 120.200 0.074 0.000 2.725 350 E HA 0.000 4.351 4.350 0.002 0.000 0.291 350 E CA 0.000 56.443 56.400 0.071 0.000 0.976 350 E CB 0.000 29.721 29.700 0.035 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440