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_F 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 3.960 3.960 -0.000 0.000 0.244 39 G C 0.000 174.829 174.900 -0.119 0.000 0.946 39 G CA 0.000 45.107 45.100 0.011 0.000 0.502 40 P HA 0.288 nan 4.420 nan 0.000 0.268 40 P C -0.407 176.983 177.300 0.150 0.000 1.541 40 P CA -0.138 62.943 63.100 -0.032 0.000 1.093 40 P CB -0.498 31.196 31.700 -0.010 0.000 1.551 41 Y N 2.293 122.576 120.300 -0.029 0.000 2.223 41 Y HA 0.107 4.657 4.550 -0.000 0.000 0.352 41 Y C 1.827 177.715 175.900 -0.021 0.000 1.293 41 Y CA -1.323 56.760 58.100 -0.029 0.000 1.601 41 Y CB 0.319 38.757 38.460 -0.036 0.000 1.407 41 Y HN 0.229 nan 8.280 nan 0.000 0.639 42 L N -1.322 119.996 121.223 0.158 0.000 2.687 42 L HA 0.620 4.960 4.340 -0.000 0.000 0.252 42 L C -0.287 176.573 176.870 -0.016 0.000 1.115 42 L CA -0.777 54.095 54.840 0.053 0.000 0.893 42 L CB 1.327 43.417 42.059 0.052 0.000 1.670 42 L HN 0.674 nan 8.230 nan 0.000 0.531 43 Q N -1.083 118.630 119.800 -0.145 0.000 2.750 43 Q HA 0.485 4.825 4.340 -0.000 0.000 0.368 43 Q C -1.004 174.650 176.000 -0.577 0.000 0.827 43 Q CA -0.522 55.135 55.803 -0.242 0.000 0.810 43 Q CB 2.079 30.710 28.738 -0.179 0.000 2.697 43 Q HN 0.701 nan 8.270 nan 0.000 0.282 44 I N 1.697 121.938 120.570 -0.549 0.000 2.317 44 I HA 0.020 4.190 4.170 -0.000 0.000 0.307 44 I C -0.104 175.786 176.117 -0.379 0.000 1.528 44 I CA 0.047 60.912 61.300 -0.725 0.000 0.688 44 I CB 0.196 37.826 38.000 -0.617 0.000 2.200 44 I HN 0.634 nan 8.210 nan 0.000 0.698 45 L N 1.702 122.745 121.223 -0.300 0.000 2.256 45 L HA -0.102 4.238 4.340 -0.000 0.000 0.218 45 L C 0.833 177.607 176.870 -0.161 0.000 1.089 45 L CA 2.183 56.908 54.840 -0.191 0.000 0.777 45 L CB -0.259 41.704 42.059 -0.160 0.000 0.890 45 L HN 0.411 nan 8.230 nan 0.000 0.439 46 E N 0.342 120.430 120.200 -0.186 0.000 2.580 46 E HA 0.155 4.505 4.350 -0.000 0.000 0.248 46 E C -0.942 175.594 176.600 -0.107 0.000 1.018 46 E CA -0.478 55.843 56.400 -0.131 0.000 0.775 46 E CB 0.809 30.427 29.700 -0.136 0.000 1.378 46 E HN 0.577 nan 8.360 nan 0.000 0.401 47 Q N 3.016 122.772 119.800 -0.074 0.000 2.349 47 Q HA 0.185 4.525 4.340 -0.000 0.000 0.287 47 Q C -1.956 174.045 176.000 0.003 0.000 1.044 47 Q CA -1.148 54.635 55.803 -0.032 0.000 0.918 47 Q CB 0.272 29.000 28.738 -0.017 0.000 1.242 47 Q HN 0.081 nan 8.270 nan 0.000 0.405 48 P HA -0.166 nan 4.420 nan 0.000 0.299 48 P C 0.132 177.470 177.300 0.064 0.000 1.423 48 P CA 0.324 63.461 63.100 0.061 0.000 0.867 48 P CB 0.329 32.079 31.700 0.082 0.000 1.610 49 K N -1.813 118.639 120.400 0.087 0.000 2.387 49 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 49 K C 1.423 178.082 176.600 0.098 0.000 1.127 49 K CA 0.958 57.298 56.287 0.088 0.000 0.950 49 K CB 0.015 32.579 32.500 0.107 0.000 1.017 49 K HN 0.344 nan 8.250 nan 0.000 0.519 50 Q N -0.968 118.916 119.800 0.140 0.000 2.905 50 Q HA -0.261 4.079 4.340 -0.000 0.000 0.188 50 Q C -0.895 175.201 176.000 0.160 0.000 2.676 50 Q CA 1.767 57.668 55.803 0.164 0.000 0.553 50 Q CB -0.613 28.184 28.738 0.099 0.000 0.513 50 Q HN 0.201 nan 8.270 nan 0.000 0.638 51 R N -0.810 119.753 120.500 0.105 0.000 2.561 51 R HA 0.560 4.900 4.340 -0.000 0.000 0.297 51 R C 0.558 176.918 176.300 0.099 0.000 0.969 51 R CA 0.192 56.334 56.100 0.070 0.000 0.879 51 R CB 1.678 31.979 30.300 0.001 0.000 1.178 51 R HN 0.536 nan 8.270 nan 0.000 0.445 52 G N 1.474 110.337 108.800 0.103 0.000 2.336 52 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.194 52 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.194 52 G C -0.557 174.456 174.900 0.190 0.000 0.999 52 G CA -0.384 44.788 45.100 0.120 0.000 0.669 52 G HN 0.460 nan 8.290 nan 0.000 0.482 53 F N 2.532 122.539 119.950 0.094 0.000 2.458 53 F HA 0.819 5.346 4.527 -0.000 0.000 0.330 53 F C 0.298 176.171 175.800 0.122 0.000 1.082 53 F CA -1.692 56.390 58.000 0.137 0.000 0.995 53 F CB 1.379 40.504 39.000 0.208 0.000 1.170 53 F HN 0.099 nan 8.300 nan 0.000 0.478 54 R N 6.865 126.627 120.500 -1.231 0.000 2.246 54 R HA 0.307 4.647 4.340 -0.000 0.000 0.332 54 R C -1.105 174.424 176.300 -1.285 0.000 0.974 54 R CA -0.477 55.059 56.100 -0.939 0.000 0.837 54 R CB 0.092 30.128 30.300 -0.440 0.000 1.145 54 R HN 0.759 nan 8.270 nan 0.000 0.467 55 F N 5.938 125.412 119.950 -0.793 0.000 2.495 55 F HA -0.005 4.522 4.527 -0.000 0.000 0.339 55 F C 0.952 176.513 175.800 -0.397 0.000 1.226 55 F CA -0.447 57.342 58.000 -0.352 0.000 0.998 55 F CB -0.007 38.872 39.000 -0.202 0.000 1.180 55 F HN 0.322 nan 8.300 nan 0.000 0.611 56 R N 2.752 123.217 120.500 -0.059 0.000 2.738 56 R HA 0.187 4.527 4.340 -0.000 0.000 0.268 56 R C -0.568 175.560 176.300 -0.285 0.000 1.062 56 R CA -0.116 55.911 56.100 -0.122 0.000 1.158 56 R CB 0.353 30.637 30.300 -0.027 0.000 1.046 56 R HN 0.424 nan 8.270 nan 0.000 0.493 57 Y N -1.268 119.005 120.300 -0.044 0.000 2.519 57 Y HA 0.145 4.695 4.550 -0.000 0.000 0.324 57 Y C 1.540 177.405 175.900 -0.058 0.000 1.214 57 Y CA -0.536 57.538 58.100 -0.043 0.000 1.260 57 Y CB 0.791 39.209 38.460 -0.071 0.000 1.311 57 Y HN 0.286 nan 8.280 nan 0.000 0.505 58 V N 1.158 121.151 119.914 0.131 0.000 2.453 58 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 58 V C 1.619 177.742 176.094 0.048 0.000 1.048 58 V CA 1.769 64.105 62.300 0.060 0.000 1.049 58 V CB -0.627 31.227 31.823 0.052 0.000 0.672 58 V HN 1.055 nan 8.190 nan 0.000 0.457 59 C N 1.003 120.340 119.300 0.062 0.000 2.428 59 C HA 0.272 4.732 4.460 -0.000 0.000 0.347 59 C C 0.946 175.945 174.990 0.015 0.000 1.345 59 C CA -0.058 58.973 59.018 0.022 0.000 1.586 59 C CB -1.937 25.796 27.740 -0.012 0.000 1.638 59 C HN 0.637 nan 8.230 nan 0.000 0.597 60 E N -0.084 120.124 120.200 0.012 0.000 2.810 60 E HA 0.194 4.544 4.350 -0.000 0.000 0.214 60 E C 1.834 178.424 176.600 -0.017 0.000 0.980 60 E CA 0.540 56.926 56.400 -0.024 0.000 1.159 60 E CB -0.083 29.548 29.700 -0.114 0.000 1.047 60 E HN 0.590 nan 8.360 nan 0.000 0.484 61 G N 3.571 112.384 108.800 0.021 0.000 3.550 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.327 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.327 61 G C -1.352 173.614 174.900 0.109 0.000 1.344 61 G CA 1.098 46.228 45.100 0.050 0.000 1.399 61 G HN 0.332 nan 8.290 nan 0.000 1.219 62 P HA 0.022 nan 4.420 nan 0.000 0.273 62 P C -0.013 177.491 177.300 0.340 0.000 1.177 62 P CA 0.794 64.032 63.100 0.230 0.000 0.765 62 P CB 0.029 31.875 31.700 0.244 0.000 0.780 63 S N 1.412 117.202 115.700 0.151 0.000 2.671 63 S HA -0.009 4.461 4.470 -0.000 0.000 0.331 63 S C 0.248 174.902 174.600 0.089 0.000 1.182 63 S CA 0.037 58.302 58.200 0.108 0.000 1.276 63 S CB -1.053 62.161 63.200 0.024 0.000 1.360 63 S HN 0.356 nan 8.310 nan 0.000 0.563 64 H N 2.203 121.306 119.070 0.055 0.000 2.498 64 H HA 0.382 4.938 4.556 -0.000 0.000 0.239 64 H C 1.543 176.930 175.328 0.099 0.000 1.586 64 H CA 0.395 56.500 56.048 0.094 0.000 1.164 64 H CB -0.487 29.359 29.762 0.141 0.000 1.597 64 H HN 0.789 nan 8.280 nan 0.000 0.516 65 G N 0.603 109.466 108.800 0.106 0.000 2.648 65 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.357 65 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.357 65 G C 0.667 175.572 174.900 0.008 0.000 1.342 65 G CA 0.561 45.691 45.100 0.050 0.000 0.978 65 G HN 0.963 nan 8.290 nan 0.000 0.532 66 G N -2.350 106.413 108.800 -0.062 0.000 2.529 66 G HA2 0.612 4.572 3.960 -0.000 0.000 0.238 66 G HA3 0.612 4.572 3.960 -0.000 0.000 0.238 66 G C -0.797 173.829 174.900 -0.456 0.000 1.207 66 G CA -0.054 44.870 45.100 -0.295 0.000 0.928 66 G HN 1.792 nan 8.290 nan 0.000 0.495 67 L N 0.240 121.204 121.223 -0.432 0.000 2.264 67 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 67 L C -1.943 174.898 176.870 -0.047 0.000 1.039 67 L CA -1.663 53.010 54.840 -0.278 0.000 0.829 67 L CB 1.179 43.075 42.059 -0.272 0.000 1.211 67 L HN 0.325 nan 8.230 nan 0.000 0.427 68 P HA 0.313 nan 4.420 nan 0.000 0.335 68 P C 0.096 177.452 177.300 0.094 0.000 1.379 68 P CA 0.055 63.200 63.100 0.075 0.000 0.794 68 P CB 0.593 32.338 31.700 0.075 0.000 1.849 69 G N -2.403 106.453 108.800 0.093 0.000 3.262 69 G HA2 0.485 4.445 3.960 -0.000 0.000 0.229 69 G HA3 0.485 4.445 3.960 -0.000 0.000 0.229 69 G C -0.131 174.802 174.900 0.055 0.000 1.280 69 G CA 0.046 45.188 45.100 0.070 0.000 0.951 69 G HN 0.438 nan 8.290 nan 0.000 0.589 70 A N -0.775 122.065 122.820 0.034 0.000 2.370 70 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 70 A C 1.495 179.094 177.584 0.024 0.000 1.289 70 A CA 1.293 53.346 52.037 0.027 0.000 0.885 70 A CB -0.033 18.975 19.000 0.012 0.000 0.961 70 A HN 0.581 nan 8.150 nan 0.000 0.499 71 S N -0.443 115.276 115.700 0.033 0.000 2.670 71 S HA 0.036 4.506 4.470 -0.000 0.000 0.241 71 S C 0.969 175.593 174.600 0.041 0.000 1.077 71 S CA 0.591 58.810 58.200 0.032 0.000 0.899 71 S CB -0.225 62.993 63.200 0.029 0.000 0.835 71 S HN 0.718 nan 8.310 nan 0.000 0.481 72 S N 3.476 119.208 115.700 0.053 0.000 2.808 72 S HA -0.018 4.452 4.470 -0.000 0.000 0.342 72 S C 0.035 174.663 174.600 0.046 0.000 1.154 72 S CA -0.130 58.103 58.200 0.055 0.000 1.476 72 S CB -0.824 62.416 63.200 0.066 0.000 1.290 72 S HN 0.632 nan 8.310 nan 0.000 0.582 73 E N 2.343 122.566 120.200 0.038 0.000 2.464 73 E HA 0.325 4.675 4.350 -0.000 0.000 0.260 73 E C 0.421 177.040 176.600 0.031 0.000 1.318 73 E CA -0.956 55.464 56.400 0.033 0.000 1.571 73 E CB -0.098 29.619 29.700 0.028 0.000 1.525 73 E HN 0.680 nan 8.360 nan 0.000 0.449 74 K N 0.599 121.019 120.400 0.034 0.000 9.641 74 K HA -0.316 4.004 4.320 -0.000 0.000 0.509 74 K C 0.443 177.058 176.600 0.026 0.000 0.371 74 K CA 2.356 58.661 56.287 0.030 0.000 1.955 74 K CB -1.339 31.177 32.500 0.027 0.000 0.718 74 K HN 0.419 nan 8.250 nan 0.000 1.078 75 N N 1.607 120.322 118.700 0.024 0.000 2.389 75 N HA 0.052 4.792 4.740 -0.000 0.000 0.237 75 N C -0.700 174.824 175.510 0.024 0.000 1.148 75 N CA -0.033 53.030 53.050 0.021 0.000 0.854 75 N CB 0.410 38.908 38.487 0.019 0.000 1.115 75 N HN 0.080 nan 8.380 nan 0.000 0.492 76 K N 1.664 122.081 120.400 0.029 0.000 2.600 76 K HA 0.093 4.413 4.320 -0.000 0.000 0.262 76 K C -1.443 175.183 176.600 0.043 0.000 0.935 76 K CA -0.466 55.842 56.287 0.035 0.000 0.866 76 K CB 1.459 33.980 32.500 0.035 0.000 1.354 76 K HN -0.025 nan 8.250 nan 0.000 0.419 77 K N 0.641 121.073 120.400 0.052 0.000 2.316 77 K HA 0.768 5.088 4.320 -0.000 0.000 0.234 77 K C -0.612 176.058 176.600 0.116 0.000 1.054 77 K CA -0.579 55.748 56.287 0.066 0.000 0.879 77 K CB 1.708 34.230 32.500 0.037 0.000 1.252 77 K HN 0.518 nan 8.250 nan 0.000 0.471 78 S N -1.004 114.797 115.700 0.168 0.000 2.656 78 S HA 0.661 5.130 4.470 -0.000 0.000 0.265 78 S C -2.178 172.684 174.600 0.437 0.000 1.132 78 S CA -0.638 57.740 58.200 0.296 0.000 0.819 78 S CB 0.440 63.727 63.200 0.146 0.000 1.119 78 S HN 0.802 nan 8.310 nan 0.000 0.476 79 Y N -0.884 119.439 120.300 0.038 0.000 2.565 79 Y HA 0.606 5.156 4.550 -0.000 0.000 0.330 79 Y C -3.107 172.829 175.900 0.061 0.000 1.150 79 Y CA -2.493 55.641 58.100 0.056 0.000 1.055 79 Y CB -0.086 38.422 38.460 0.081 0.000 1.337 79 Y HN 0.451 nan 8.280 nan 0.000 0.457 80 P HA -0.086 nan 4.420 nan 0.000 0.250 80 P C -0.739 176.479 177.300 -0.136 0.000 1.161 80 P CA 0.655 63.751 63.100 -0.007 0.000 0.863 80 P CB 0.689 32.458 31.700 0.114 0.000 0.827 81 Q N 2.816 122.457 119.800 -0.266 0.000 2.241 81 Q HA 0.473 4.813 4.340 -0.000 0.000 0.254 81 Q C -0.979 174.803 176.000 -0.363 0.000 0.917 81 Q CA -0.759 54.859 55.803 -0.308 0.000 0.919 81 Q CB 1.722 30.267 28.738 -0.321 0.000 1.237 81 Q HN 0.323 nan 8.270 nan 0.000 0.434 82 V N 3.379 123.084 119.914 -0.348 0.000 3.166 82 V HA 0.804 4.924 4.120 -0.000 0.000 0.317 82 V C -1.690 174.284 176.094 -0.199 0.000 1.136 82 V CA -0.371 61.665 62.300 -0.440 0.000 1.035 82 V CB 2.088 33.551 31.823 -0.600 0.000 1.110 82 V HN 0.975 nan 8.190 nan 0.000 0.450 83 K N 2.717 123.021 120.400 -0.160 0.000 2.598 83 K HA 0.531 4.851 4.320 -0.000 0.000 0.271 83 K C -1.835 174.746 176.600 -0.032 0.000 0.947 83 K CA -0.828 55.420 56.287 -0.065 0.000 0.854 83 K CB 1.328 33.790 32.500 -0.064 0.000 1.401 83 K HN 0.564 nan 8.250 nan 0.000 0.415 84 I N 0.656 121.235 120.570 0.015 0.000 3.204 84 I HA 0.361 4.530 4.170 -0.000 0.000 0.313 84 I C 0.369 176.505 176.117 0.033 0.000 1.082 84 I CA -0.833 60.491 61.300 0.040 0.000 1.033 84 I CB 1.453 39.496 38.000 0.072 0.000 1.304 84 I HN 0.851 nan 8.210 nan 0.000 0.536 85 C N -0.608 118.715 119.300 0.037 0.000 2.926 85 C HA 0.147 4.607 4.460 -0.000 0.000 0.272 85 C C 0.991 176.022 174.990 0.068 0.000 2.141 85 C CA -0.318 58.719 59.018 0.032 0.000 1.841 85 C CB -0.178 27.562 27.740 0.002 0.000 1.421 85 C HN 0.630 nan 8.230 nan 0.000 0.756 86 N N 2.885 121.618 118.700 0.055 0.000 2.605 86 N HA 0.096 4.836 4.740 -0.000 0.000 0.282 86 N C -0.610 174.978 175.510 0.131 0.000 1.206 86 N CA 0.129 53.237 53.050 0.097 0.000 1.074 86 N CB -0.393 38.111 38.487 0.029 0.000 1.434 86 N HN 0.682 nan 8.380 nan 0.000 0.506 87 Y N -0.210 120.094 120.300 0.007 0.000 3.243 87 Y HA -0.176 4.374 4.550 -0.000 0.000 0.357 87 Y C 0.480 176.395 175.900 0.025 0.000 1.239 87 Y CA 0.038 58.150 58.100 0.020 0.000 1.560 87 Y CB 0.227 38.697 38.460 0.016 0.000 1.150 87 Y HN 0.103 nan 8.280 nan 0.000 0.628 88 V N 6.618 126.401 119.914 -0.218 0.000 2.841 88 V HA 0.459 4.579 4.120 -0.000 0.000 0.363 88 V C 1.044 177.038 176.094 -0.166 0.000 1.330 88 V CA 0.495 62.611 62.300 -0.305 0.000 1.207 88 V CB -0.327 31.435 31.823 -0.102 0.000 1.318 88 V HN 1.660 nan 8.190 nan 0.000 0.603 89 G N 2.931 111.676 108.800 -0.092 0.000 2.672 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.332 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.332 89 G C -1.812 173.156 174.900 0.112 0.000 1.213 89 G CA 0.456 45.614 45.100 0.097 0.000 0.980 89 G HN 0.603 nan 8.290 nan 0.000 0.548 90 P HA 0.638 nan 4.420 nan 0.000 0.282 90 P C -0.602 176.878 177.300 0.300 0.000 1.259 90 P CA 0.672 63.892 63.100 0.199 0.000 0.826 90 P CB 1.889 33.727 31.700 0.231 0.000 1.064 91 A N 1.213 124.243 122.820 0.350 0.000 2.605 91 A HA 0.561 4.881 4.320 -0.000 0.000 0.294 91 A C -1.368 176.306 177.584 0.149 0.000 1.062 91 A CA -0.713 51.565 52.037 0.401 0.000 0.682 91 A CB 1.405 20.547 19.000 0.238 0.000 1.278 91 A HN 0.513 nan 8.150 nan 0.000 0.410 92 K N 1.623 122.066 120.400 0.072 0.000 2.394 92 K HA 0.619 4.939 4.320 -0.000 0.000 0.260 92 K C -1.687 174.927 176.600 0.024 0.000 0.967 92 K CA -0.371 55.820 56.287 -0.159 0.000 0.855 92 K CB 1.495 33.674 32.500 -0.535 0.000 1.101 92 K HN 0.453 nan 8.250 nan 0.000 0.433 93 V N 6.461 126.383 119.914 0.014 0.000 2.311 93 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 93 V C -0.320 175.793 176.094 0.031 0.000 1.022 93 V CA -0.844 61.515 62.300 0.098 0.000 0.830 93 V CB 0.858 32.806 31.823 0.207 0.000 1.012 93 V HN 0.674 nan 8.190 nan 0.000 0.452 94 I N 5.339 125.883 120.570 -0.043 0.000 2.396 94 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 94 I C -0.008 176.056 176.117 -0.089 0.000 0.999 94 I CA 0.001 61.206 61.300 -0.158 0.000 1.310 94 I CB 1.712 39.484 38.000 -0.379 0.000 1.404 94 I HN 0.350 nan 8.210 nan 0.000 0.496 95 V N 6.730 126.585 119.914 -0.097 0.000 2.588 95 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 95 V C -0.846 175.167 176.094 -0.135 0.000 1.042 95 V CA -0.206 61.977 62.300 -0.196 0.000 0.877 95 V CB 1.662 33.302 31.823 -0.305 0.000 0.996 95 V HN 0.875 nan 8.190 nan 0.000 0.425 96 Q N 4.260 123.977 119.800 -0.137 0.000 2.451 96 Q HA 0.612 4.952 4.340 -0.000 0.000 0.281 96 Q C -1.958 173.990 176.000 -0.087 0.000 1.099 96 Q CA -0.973 54.780 55.803 -0.082 0.000 0.806 96 Q CB 2.201 30.916 28.738 -0.038 0.000 1.419 96 Q HN 0.717 nan 8.270 nan 0.000 0.427 97 L N 2.715 123.900 121.223 -0.062 0.000 2.315 97 L HA 0.345 4.685 4.340 -0.000 0.000 0.283 97 L C 0.276 177.139 176.870 -0.011 0.000 1.089 97 L CA -0.271 54.528 54.840 -0.068 0.000 0.833 97 L CB 0.392 42.401 42.059 -0.082 0.000 1.170 97 L HN 0.438 nan 8.230 nan 0.000 0.442 98 V N -0.320 119.589 119.914 -0.008 0.000 3.406 98 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 98 V C 0.216 176.368 176.094 0.096 0.000 1.136 98 V CA -0.633 61.697 62.300 0.049 0.000 1.011 98 V CB 1.678 33.525 31.823 0.040 0.000 1.221 98 V HN 0.690 nan 8.190 nan 0.000 0.454 99 T N 1.274 115.909 114.554 0.136 0.000 2.824 99 T HA 0.290 4.640 4.350 -0.000 0.000 0.280 99 T C -0.148 174.605 174.700 0.088 0.000 0.995 99 T CA -0.498 61.719 62.100 0.195 0.000 1.009 99 T CB 0.288 69.242 68.868 0.144 0.000 0.955 99 T HN 0.983 nan 8.240 nan 0.000 0.452 100 N N 3.233 121.967 118.700 0.057 0.000 2.438 100 N HA 0.436 5.176 4.740 -0.000 0.000 0.267 100 N C 0.252 175.775 175.510 0.022 0.000 1.222 100 N CA 0.275 53.338 53.050 0.022 0.000 0.930 100 N CB 0.098 38.571 38.487 -0.022 0.000 1.083 100 N HN 0.911 nan 8.380 nan 0.000 0.476 101 G N 2.931 111.744 108.800 0.022 0.000 2.399 101 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.256 101 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.256 101 G C -0.088 174.814 174.900 0.003 0.000 1.236 101 G CA 0.011 45.117 45.100 0.009 0.000 0.914 101 G HN 0.530 nan 8.290 nan 0.000 0.482 102 K N -0.168 120.224 120.400 -0.013 0.000 2.102 102 K HA 0.247 4.566 4.320 -0.000 0.000 0.206 102 K C 0.857 177.439 176.600 -0.031 0.000 1.031 102 K CA 1.097 57.373 56.287 -0.017 0.000 0.962 102 K CB -0.316 32.172 32.500 -0.021 0.000 0.811 102 K HN 0.253 nan 8.250 nan 0.000 0.453 103 N N 1.768 120.424 118.700 -0.074 0.000 2.663 103 N HA 0.135 4.875 4.740 -0.000 0.000 0.250 103 N C -0.872 174.572 175.510 -0.110 0.000 1.129 103 N CA -0.399 52.580 53.050 -0.118 0.000 0.995 103 N CB 0.116 38.465 38.487 -0.231 0.000 1.324 103 N HN 0.198 nan 8.380 nan 0.000 0.512 104 I N 2.916 123.489 120.570 0.005 0.000 3.085 104 I HA -0.147 4.023 4.170 -0.000 0.000 0.302 104 I C 0.793 177.038 176.117 0.213 0.000 1.234 104 I CA 1.161 62.507 61.300 0.075 0.000 1.396 104 I CB -1.171 36.873 38.000 0.072 0.000 1.385 104 I HN 0.577 nan 8.210 nan 0.000 0.533 105 H N 4.863 123.942 119.070 0.016 0.000 2.906 105 H HA 0.550 5.106 4.556 -0.000 0.000 0.337 105 H C -0.514 174.819 175.328 0.007 0.000 1.257 105 H CA -1.248 54.806 56.048 0.009 0.000 1.192 105 H CB 2.384 32.144 29.762 -0.004 0.000 1.912 105 H HN 0.401 nan 8.280 nan 0.000 0.573 106 L N 0.030 121.273 121.223 0.033 0.000 2.349 106 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 106 L C 0.089 176.964 176.870 0.007 0.000 1.115 106 L CA -0.138 54.705 54.840 0.005 0.000 0.820 106 L CB 0.258 42.286 42.059 -0.052 0.000 1.135 106 L HN 0.443 nan 8.230 nan 0.000 0.445 107 H N 2.137 121.169 119.070 -0.063 0.000 2.467 107 H HA 0.445 5.001 4.556 -0.000 0.000 0.331 107 H C 0.706 175.977 175.328 -0.095 0.000 1.120 107 H CA 0.275 56.253 56.048 -0.117 0.000 1.270 107 H CB 2.283 31.925 29.762 -0.200 0.000 1.466 107 H HN 0.947 nan 8.280 nan 0.000 0.504 108 A N 4.780 127.576 122.820 -0.041 0.000 1.883 108 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 108 A C 0.733 178.456 177.584 0.232 0.000 1.186 108 A CA 0.839 52.930 52.037 0.089 0.000 0.624 108 A CB -1.076 17.989 19.000 0.109 0.000 0.822 108 A HN 0.897 nan 8.150 nan 0.000 0.444 109 H N -0.442 118.744 119.070 0.194 0.000 3.058 109 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 109 H C 0.156 175.491 175.328 0.011 0.000 1.087 109 H CA 0.348 56.438 56.048 0.070 0.000 1.375 109 H CB 0.301 30.029 29.762 -0.057 0.000 1.312 109 H HN 0.347 nan 8.280 nan 0.000 0.607 110 S N 1.685 117.453 115.700 0.113 0.000 2.478 110 S HA 0.269 4.739 4.470 -0.000 0.000 0.312 110 S C -0.678 173.914 174.600 -0.013 0.000 1.094 110 S CA -1.196 57.026 58.200 0.037 0.000 1.081 110 S CB 0.283 63.501 63.200 0.029 0.000 1.007 110 S HN 0.484 nan 8.310 nan 0.000 0.475 111 L N 4.341 125.544 121.223 -0.033 0.000 2.448 111 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 111 L C -0.300 176.544 176.870 -0.043 0.000 1.201 111 L CA -0.392 54.414 54.840 -0.057 0.000 1.036 111 L CB -0.737 41.286 42.059 -0.059 0.000 1.325 111 L HN 0.234 nan 8.230 nan 0.000 0.441 112 V N 3.497 123.383 119.914 -0.047 0.000 2.488 112 V HA 0.823 4.943 4.120 -0.000 0.000 0.277 112 V C 0.967 177.024 176.094 -0.061 0.000 1.046 112 V CA 0.584 62.858 62.300 -0.044 0.000 0.986 112 V CB 0.274 32.078 31.823 -0.032 0.000 0.989 112 V HN 0.997 nan 8.190 nan 0.000 0.475 113 G N 4.517 113.269 108.800 -0.080 0.000 3.206 113 G HA2 0.276 4.236 3.960 -0.000 0.000 0.146 113 G HA3 0.276 4.236 3.960 -0.000 0.000 0.146 113 G C 0.274 175.065 174.900 -0.181 0.000 1.214 113 G CA 0.172 45.197 45.100 -0.126 0.000 1.297 113 G HN 0.510 nan 8.290 nan 0.000 0.659 114 K N 0.343 120.542 120.400 -0.335 0.000 2.189 114 K HA 0.123 4.443 4.320 -0.000 0.000 0.218 114 K C 1.990 178.386 176.600 -0.339 0.000 1.031 114 K CA 1.670 57.717 56.287 -0.399 0.000 0.962 114 K CB -1.406 30.727 32.500 -0.611 0.000 1.005 114 K HN 0.549 nan 8.250 nan 0.000 0.459 115 H N 0.745 119.722 119.070 -0.155 0.000 2.543 115 H HA 0.145 4.701 4.556 -0.000 0.000 0.286 115 H C 0.640 175.882 175.328 -0.143 0.000 1.037 115 H CA -0.314 55.638 56.048 -0.159 0.000 1.250 115 H CB -1.346 28.287 29.762 -0.216 0.000 1.373 115 H HN 0.120 nan 8.280 nan 0.000 0.580 116 c N 1.251 119.854 118.600 0.004 0.000 2.745 116 c HA 0.368 4.938 4.570 -0.000 0.000 0.387 116 c C 0.480 174.553 174.090 -0.028 0.000 1.312 116 c CA -0.035 56.291 56.329 -0.006 0.000 2.204 116 c CB -0.079 42.414 42.510 -0.028 0.000 2.686 116 c HN 0.655 nan 8.230 nan 0.000 0.705 117 E N 0.577 120.762 120.200 -0.025 0.000 3.664 117 E HA 0.225 4.575 4.350 -0.000 0.000 0.378 117 E C -0.620 175.971 176.600 -0.016 0.000 1.032 117 E CA -0.003 56.383 56.400 -0.022 0.000 0.817 117 E CB 0.218 29.905 29.700 -0.023 0.000 1.281 117 E HN 0.694 nan 8.360 nan 0.000 0.488 118 D N 2.458 122.852 120.400 -0.010 0.000 3.006 118 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 118 D C 0.743 177.040 176.300 -0.005 0.000 1.075 118 D CA 1.905 55.902 54.000 -0.005 0.000 1.000 118 D CB -1.439 39.359 40.800 -0.003 0.000 1.097 118 D HN 1.207 nan 8.370 nan 0.000 0.426 119 G N -0.759 108.035 108.800 -0.011 0.000 2.165 119 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.226 119 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.226 119 G C 0.333 175.219 174.900 -0.024 0.000 1.035 119 G CA 0.604 45.696 45.100 -0.014 0.000 0.744 119 G HN 1.390 nan 8.290 nan 0.000 0.501 120 V N -3.820 116.075 119.914 -0.032 0.000 2.656 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 120 V C 1.133 177.176 176.094 -0.085 0.000 1.181 120 V CA -0.807 61.456 62.300 -0.061 0.000 1.250 120 V CB -0.129 31.655 31.823 -0.065 0.000 1.468 120 V HN 0.623 nan 8.190 nan 0.000 0.651 121 c N 2.901 121.479 118.600 -0.037 0.000 2.106 121 c HA 0.177 4.747 4.570 -0.000 0.000 0.402 121 c C 1.308 175.276 174.090 -0.203 0.000 1.548 121 c CA 1.571 57.898 56.329 -0.004 0.000 1.432 121 c CB -1.099 41.472 42.510 0.102 0.000 2.584 121 c HN 0.842 nan 8.230 nan 0.000 0.604 122 T N 5.194 119.572 114.554 -0.292 0.000 2.770 122 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 122 T C -0.167 174.157 174.700 -0.627 0.000 0.988 122 T CA -0.484 61.377 62.100 -0.399 0.000 0.957 122 T CB 0.966 69.644 68.868 -0.317 0.000 0.930 122 T HN 0.722 nan 8.240 nan 0.000 0.443 123 V N 1.129 120.672 119.914 -0.619 0.000 2.513 123 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 123 V C 0.046 175.984 176.094 -0.260 0.000 1.035 123 V CA -0.723 61.233 62.300 -0.573 0.000 0.889 123 V CB 1.624 33.093 31.823 -0.589 0.000 0.988 123 V HN 0.775 nan 8.190 nan 0.000 0.440 124 T N 4.778 119.218 114.554 -0.191 0.000 3.162 124 T HA 0.535 4.885 4.350 -0.000 0.000 0.316 124 T C 0.665 175.345 174.700 -0.033 0.000 1.182 124 T CA 0.433 62.454 62.100 -0.131 0.000 1.015 124 T CB 0.092 68.892 68.868 -0.115 0.000 1.089 124 T HN 1.366 nan 8.240 nan 0.000 0.646 125 A N 3.147 125.973 122.820 0.010 0.000 2.532 125 A HA 0.426 4.746 4.320 -0.000 0.000 0.269 125 A C 1.269 178.899 177.584 0.077 0.000 1.079 125 A CA -0.183 51.895 52.037 0.068 0.000 0.800 125 A CB -0.526 18.534 19.000 0.100 0.000 1.000 125 A HN 0.834 nan 8.150 nan 0.000 0.522 126 G N 3.612 112.454 108.800 0.070 0.000 2.647 126 G HA2 0.367 4.327 3.960 -0.000 0.000 0.234 126 G HA3 0.367 4.327 3.960 -0.000 0.000 0.234 126 G C -2.493 172.462 174.900 0.091 0.000 1.252 126 G CA -0.605 44.538 45.100 0.073 0.000 0.846 126 G HN 0.569 nan 8.290 nan 0.000 0.589 127 P HA 0.234 nan 4.420 nan 0.000 0.274 127 P C 0.443 177.805 177.300 0.103 0.000 1.231 127 P CA -0.183 62.983 63.100 0.110 0.000 0.790 127 P CB 1.253 33.013 31.700 0.100 0.000 0.951 128 K N 0.922 121.403 120.400 0.135 0.000 7.382 128 K HA -0.236 4.084 4.320 -0.000 0.000 0.476 128 K C -0.387 176.259 176.600 0.075 0.000 0.371 128 K CA 2.239 58.582 56.287 0.093 0.000 1.942 128 K CB -2.346 30.182 32.500 0.046 0.000 0.717 128 K HN 0.481 nan 8.250 nan 0.000 0.835 129 D N 1.523 121.965 120.400 0.070 0.000 2.453 129 D HA 0.175 4.815 4.640 -0.000 0.000 0.223 129 D C 0.764 177.108 176.300 0.073 0.000 1.183 129 D CA 0.365 54.400 54.000 0.059 0.000 0.933 129 D CB 0.198 41.029 40.800 0.052 0.000 1.038 129 D HN 0.516 nan 8.370 nan 0.000 0.513 130 M N 0.050 119.695 119.600 0.074 0.000 2.686 130 M HA 0.111 4.591 4.480 -0.000 0.000 0.216 130 M C -0.235 176.097 176.300 0.053 0.000 1.221 130 M CA -0.182 55.165 55.300 0.079 0.000 0.992 130 M CB -0.355 32.298 32.600 0.090 0.000 1.739 130 M HN -0.041 nan 8.290 nan 0.000 0.461 131 V N -0.999 118.944 119.914 0.048 0.000 2.380 131 V HA 0.598 4.718 4.120 -0.000 0.000 0.272 131 V C -0.752 175.377 176.094 0.057 0.000 1.011 131 V CA -0.676 61.641 62.300 0.029 0.000 0.826 131 V CB 0.901 32.725 31.823 0.002 0.000 1.040 131 V HN 0.110 nan 8.190 nan 0.000 0.441 132 V N 4.508 124.480 119.914 0.097 0.000 2.378 132 V HA 0.818 4.938 4.120 -0.000 0.000 0.288 132 V C 1.119 177.368 176.094 0.258 0.000 1.016 132 V CA 0.315 62.715 62.300 0.166 0.000 0.840 132 V CB 1.438 33.366 31.823 0.176 0.000 0.994 132 V HN 0.983 nan 8.190 nan 0.000 0.431 133 G N 3.151 112.091 108.800 0.235 0.000 2.528 133 G HA2 0.591 4.551 3.960 -0.000 0.000 0.289 133 G HA3 0.591 4.551 3.960 -0.000 0.000 0.289 133 G C -0.783 174.579 174.900 0.771 0.000 1.192 133 G CA -0.495 44.744 45.100 0.233 0.000 0.921 133 G HN 0.536 nan 8.290 nan 0.000 0.512 134 F N 1.438 121.591 119.950 0.338 0.000 2.308 134 F HA 0.461 4.988 4.527 -0.000 0.000 0.370 134 F C 1.171 177.277 175.800 0.510 0.000 1.100 134 F CA -1.003 57.232 58.000 0.391 0.000 1.108 134 F CB 1.445 40.598 39.000 0.254 0.000 1.293 134 F HN 0.649 nan 8.300 nan 0.000 0.478 135 A N 3.851 126.901 122.820 0.383 0.000 2.269 135 A HA -0.063 4.257 4.320 -0.000 0.000 0.283 135 A C 0.436 178.016 177.584 -0.005 0.000 1.613 135 A CA -0.175 51.817 52.037 -0.076 0.000 0.933 135 A CB -0.245 18.623 19.000 -0.220 0.000 1.368 135 A HN 0.792 nan 8.150 nan 0.000 0.606 136 N N 0.321 118.958 118.700 -0.106 0.000 2.399 136 N HA 0.128 4.868 4.740 -0.000 0.000 0.284 136 N C 0.620 176.083 175.510 -0.078 0.000 1.283 136 N CA -0.262 52.736 53.050 -0.086 0.000 0.972 136 N CB 0.169 38.598 38.487 -0.096 0.000 1.328 136 N HN 0.461 nan 8.380 nan 0.000 0.486 137 L N 1.989 123.179 121.223 -0.055 0.000 2.046 137 L HA 0.173 4.513 4.340 -0.000 0.000 0.203 137 L C 1.044 177.847 176.870 -0.110 0.000 1.111 137 L CA 0.554 55.360 54.840 -0.057 0.000 0.769 137 L CB -0.375 41.688 42.059 0.006 0.000 0.914 137 L HN 0.711 nan 8.230 nan 0.000 0.448 138 G N 0.633 109.318 108.800 -0.192 0.000 3.172 138 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 138 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 138 G C -1.169 173.641 174.900 -0.149 0.000 1.009 138 G CA -0.826 44.148 45.100 -0.210 0.000 0.787 138 G HN 0.063 nan 8.290 nan 0.000 0.559 139 I N 2.709 123.196 120.570 -0.139 0.000 2.437 139 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 139 I C 0.474 176.519 176.117 -0.120 0.000 0.984 139 I CA -1.117 60.072 61.300 -0.185 0.000 1.214 139 I CB 1.664 39.377 38.000 -0.479 0.000 1.365 139 I HN 0.527 nan 8.210 nan 0.000 0.469 140 L N 6.076 127.224 121.223 -0.125 0.000 2.307 140 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 140 L C -0.661 176.094 176.870 -0.191 0.000 1.023 140 L CA -0.377 54.396 54.840 -0.112 0.000 0.810 140 L CB 1.040 43.077 42.059 -0.036 0.000 1.231 140 L HN 0.695 nan 8.230 nan 0.000 0.423 141 H N 3.672 122.459 119.070 -0.472 0.000 2.519 141 H HA 0.492 5.048 4.556 -0.000 0.000 0.316 141 H C -0.502 174.731 175.328 -0.158 0.000 1.065 141 H CA -0.765 54.874 56.048 -0.682 0.000 1.264 141 H CB 1.747 30.936 29.762 -0.954 0.000 1.413 141 H HN 0.483 nan 8.280 nan 0.000 0.465 142 V N 3.214 123.301 119.914 0.289 0.000 2.644 142 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 142 V C 0.401 176.649 176.094 0.256 0.000 1.053 142 V CA -0.643 61.815 62.300 0.264 0.000 0.987 142 V CB 1.419 33.385 31.823 0.238 0.000 1.006 142 V HN 0.835 nan 8.190 nan 0.000 0.472 143 T N 3.306 117.939 114.554 0.133 0.000 2.788 143 T HA 0.028 4.378 4.350 -0.000 0.000 0.333 143 T C 1.141 175.919 174.700 0.131 0.000 1.090 143 T CA 0.658 62.799 62.100 0.070 0.000 1.094 143 T CB 0.284 69.168 68.868 0.026 0.000 0.999 143 T HN 1.007 nan 8.240 nan 0.000 0.549 144 K N 1.022 121.484 120.400 0.103 0.000 2.148 144 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 144 K C 2.092 178.752 176.600 0.099 0.000 1.050 144 K CA 1.307 57.666 56.287 0.120 0.000 0.942 144 K CB -0.082 32.470 32.500 0.086 0.000 0.724 144 K HN 0.663 nan 8.250 nan 0.000 0.446 145 K N 0.200 120.645 120.400 0.075 0.000 2.228 145 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 145 K C 1.672 178.328 176.600 0.094 0.000 1.051 145 K CA 1.000 57.327 56.287 0.068 0.000 0.960 145 K CB 0.025 32.550 32.500 0.041 0.000 0.743 145 K HN -0.059 nan 8.250 nan 0.000 0.458 146 K N 1.549 122.012 120.400 0.104 0.000 2.476 146 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 146 K C 1.442 178.123 176.600 0.135 0.000 1.025 146 K CA -0.083 56.273 56.287 0.114 0.000 1.138 146 K CB 0.374 32.936 32.500 0.103 0.000 0.860 146 K HN 0.093 nan 8.250 nan 0.000 0.515 147 V N 0.534 120.538 119.914 0.150 0.000 2.255 147 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 147 V C 1.695 177.867 176.094 0.131 0.000 1.038 147 V CA 1.766 64.150 62.300 0.139 0.000 1.008 147 V CB -0.362 31.538 31.823 0.128 0.000 0.645 147 V HN 0.461 nan 8.190 nan 0.000 0.449 148 F N 1.192 121.155 119.950 0.021 0.000 2.186 148 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 148 F C 2.311 178.119 175.800 0.013 0.000 1.090 148 F CA 2.315 60.321 58.000 0.009 0.000 1.307 148 F CB -0.435 38.568 39.000 0.005 0.000 1.019 148 F HN 0.391 nan 8.300 nan 0.000 0.489 149 E N -0.315 120.047 120.200 0.269 0.000 2.023 149 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 149 E C 2.008 178.601 176.600 -0.012 0.000 1.003 149 E CA 2.174 58.662 56.400 0.146 0.000 0.809 149 E CB -0.386 29.410 29.700 0.160 0.000 0.755 149 E HN 0.363 nan 8.360 nan 0.000 0.449 150 T N 1.268 115.832 114.554 0.017 0.000 2.915 150 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 150 T C 1.779 176.445 174.700 -0.057 0.000 1.071 150 T CA 0.497 62.596 62.100 -0.001 0.000 1.132 150 T CB -0.135 68.763 68.868 0.051 0.000 0.878 150 T HN 0.151 nan 8.240 nan 0.000 0.479 151 L N 0.887 122.047 121.223 -0.105 0.000 1.989 151 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 151 L C 2.788 179.519 176.870 -0.232 0.000 1.071 151 L CA 1.527 56.268 54.840 -0.164 0.000 0.749 151 L CB -0.315 41.619 42.059 -0.209 0.000 0.890 151 L HN 0.199 nan 8.230 nan 0.000 0.431 152 E N -0.076 119.898 120.200 -0.376 0.000 2.082 152 E HA -0.362 3.988 4.350 -0.000 0.000 0.215 152 E C 2.069 178.565 176.600 -0.173 0.000 1.048 152 E CA 1.838 58.037 56.400 -0.336 0.000 0.869 152 E CB -0.493 29.002 29.700 -0.343 0.000 0.773 152 E HN 0.630 nan 8.360 nan 0.000 0.466 153 A N 1.246 123.994 122.820 -0.121 0.000 1.917 153 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 153 A C 2.191 179.739 177.584 -0.059 0.000 1.182 153 A CA 2.218 54.213 52.037 -0.070 0.000 0.633 153 A CB -0.515 18.459 19.000 -0.044 0.000 0.819 153 A HN 0.082 nan 8.150 nan 0.000 0.448 154 R N -0.358 120.105 120.500 -0.063 0.000 2.091 154 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 154 R C 2.063 178.330 176.300 -0.055 0.000 1.136 154 R CA 2.303 58.375 56.100 -0.047 0.000 0.959 154 R CB -0.562 29.711 30.300 -0.044 0.000 0.856 154 R HN 0.640 nan 8.270 nan 0.000 0.437 155 M N -0.763 118.786 119.600 -0.084 0.000 2.193 155 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 155 M C 2.107 178.369 176.300 -0.063 0.000 1.071 155 M CA 1.819 57.069 55.300 -0.084 0.000 1.140 155 M CB -0.400 32.132 32.600 -0.114 0.000 1.369 155 M HN 0.303 nan 8.290 nan 0.000 0.423 156 T N -1.384 113.130 114.554 -0.067 0.000 2.622 156 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 156 T C 1.110 175.788 174.700 -0.037 0.000 1.047 156 T CA 0.885 62.955 62.100 -0.050 0.000 1.159 156 T CB -0.407 68.431 68.868 -0.050 0.000 0.863 156 T HN 0.273 nan 8.240 nan 0.000 0.422 157 E N 0.927 121.108 120.200 -0.032 0.000 2.451 157 E HA 0.311 4.661 4.350 -0.000 0.000 0.256 157 E C 1.562 178.154 176.600 -0.013 0.000 1.294 157 E CA 0.723 57.112 56.400 -0.018 0.000 1.005 157 E CB 0.461 30.157 29.700 -0.006 0.000 0.990 157 E HN 0.589 nan 8.360 nan 0.000 0.505 158 A N 0.226 123.047 122.820 0.003 0.000 2.066 158 A HA -0.334 3.986 4.320 -0.000 0.000 0.231 158 A C 2.019 179.573 177.584 -0.051 0.000 0.465 158 A CA 1.871 53.913 52.037 0.009 0.000 1.110 158 A CB -2.271 16.753 19.000 0.039 0.000 1.434 158 A HN 0.677 nan 8.150 nan 0.000 0.706 159 C N -0.164 119.114 119.300 -0.036 0.000 2.419 159 C HA 0.010 4.470 4.460 -0.000 0.000 0.281 159 C C 2.428 177.386 174.990 -0.054 0.000 1.336 159 C CA 1.305 60.303 59.018 -0.034 0.000 1.770 159 C CB -1.164 26.563 27.740 -0.023 0.000 1.929 159 C HN 0.633 nan 8.230 nan 0.000 0.509 160 I N -0.160 120.371 120.570 -0.065 0.000 2.681 160 I HA 0.039 4.209 4.170 -0.000 0.000 0.247 160 I C 2.469 178.503 176.117 -0.139 0.000 1.091 160 I CA 0.995 62.250 61.300 -0.076 0.000 1.442 160 I CB -1.398 36.572 38.000 -0.050 0.000 1.219 160 I HN 0.178 nan 8.210 nan 0.000 0.451 161 R N 1.027 121.437 120.500 -0.150 0.000 2.303 161 R HA -0.060 4.280 4.340 -0.000 0.000 0.225 161 R C 0.772 176.579 176.300 -0.822 0.000 1.114 161 R CA 0.775 56.710 56.100 -0.275 0.000 1.007 161 R CB -0.337 29.968 30.300 0.008 0.000 0.861 161 R HN 0.599 nan 8.270 nan 0.000 0.471 162 G N 0.613 109.071 108.800 -0.570 0.000 2.324 162 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 162 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 162 G C -0.919 173.529 174.900 -0.752 0.000 1.079 162 G CA -0.060 44.692 45.100 -0.580 0.000 1.026 162 G HN 0.282 nan 8.290 nan 0.000 0.506 163 Y N -0.881 119.435 120.300 0.027 0.000 2.354 163 Y HA 0.568 5.118 4.550 -0.000 0.000 0.330 163 Y C 0.444 176.391 175.900 0.077 0.000 1.011 163 Y CA -1.622 56.537 58.100 0.098 0.000 1.099 163 Y CB 2.111 40.578 38.460 0.011 0.000 1.179 163 Y HN 0.564 nan 8.280 nan 0.000 0.442 164 N N 2.012 120.855 118.700 0.238 0.000 3.527 164 N HA -0.105 4.635 4.740 -0.000 0.000 0.265 164 N C -3.217 172.325 175.510 0.053 0.000 1.041 164 N CA -0.289 52.826 53.050 0.109 0.000 0.677 164 N CB -0.261 38.275 38.487 0.081 0.000 1.202 164 N HN 0.258 nan 8.380 nan 0.000 0.595 165 P HA 0.054 nan 4.420 nan 0.000 0.148 165 P C 0.918 178.214 177.300 -0.007 0.000 0.993 165 P CA 1.721 64.808 63.100 -0.022 0.000 1.195 165 P CB -0.648 31.002 31.700 -0.083 0.000 1.599 166 G N 1.251 110.060 108.800 0.014 0.000 2.422 166 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.301 166 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.301 166 G C 0.702 175.616 174.900 0.024 0.000 0.981 166 G CA 0.222 45.334 45.100 0.021 0.000 0.994 166 G HN 0.469 nan 8.290 nan 0.000 0.514 167 L N -2.194 119.044 121.223 0.025 0.000 2.388 167 L HA 0.278 4.618 4.340 -0.000 0.000 0.209 167 L C 2.239 179.162 176.870 0.087 0.000 1.061 167 L CA 0.223 55.095 54.840 0.053 0.000 0.834 167 L CB -0.039 42.041 42.059 0.035 0.000 1.029 167 L HN 0.264 nan 8.230 nan 0.000 0.473 168 L N -1.212 120.016 121.223 0.009 0.000 2.640 168 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 168 L C 1.506 178.167 176.870 -0.348 0.000 1.123 168 L CA 0.527 55.318 54.840 -0.082 0.000 0.900 168 L CB 0.659 42.698 42.059 -0.034 0.000 1.146 168 L HN -0.066 nan 8.230 nan 0.000 0.484 169 V N -1.865 117.930 119.914 -0.199 0.000 2.484 169 V HA 0.217 4.337 4.120 -0.000 0.000 0.236 169 V C 0.329 176.388 176.094 -0.060 0.000 1.062 169 V CA 0.343 62.546 62.300 -0.161 0.000 1.081 169 V CB -0.183 31.619 31.823 -0.034 0.000 0.751 169 V HN 0.433 nan 8.190 nan 0.000 0.484 170 H N -1.112 117.926 119.070 -0.053 0.000 2.919 170 H HA 0.176 4.732 4.556 -0.000 0.000 0.270 170 H C 0.433 175.801 175.328 0.067 0.000 1.412 170 H CA -0.487 55.591 56.048 0.049 0.000 1.261 170 H CB 0.722 30.501 29.762 0.028 0.000 1.850 170 H HN 0.055 nan 8.280 nan 0.000 0.478 171 S N 0.412 115.841 115.700 -0.451 0.000 2.660 171 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 171 S C 0.286 174.620 174.600 -0.444 0.000 0.966 171 S CA 1.235 59.218 58.200 -0.362 0.000 0.940 171 S CB -0.091 62.977 63.200 -0.221 0.000 0.773 171 S HN 0.528 nan 8.310 nan 0.000 0.535 172 D N 0.229 120.270 120.400 -0.599 0.000 2.379 172 D HA 0.267 4.907 4.640 -0.000 0.000 0.218 172 D C 1.298 177.564 176.300 -0.056 0.000 1.006 172 D CA 0.040 53.890 54.000 -0.249 0.000 0.893 172 D CB -0.024 40.713 40.800 -0.105 0.000 1.019 172 D HN 0.243 nan 8.370 nan 0.000 0.503 173 L N 0.393 121.610 121.223 -0.010 0.000 1.958 173 L HA 0.313 4.653 4.340 -0.000 0.000 0.215 173 L C 1.272 178.223 176.870 0.135 0.000 1.146 173 L CA 1.584 56.462 54.840 0.063 0.000 1.182 173 L CB -0.733 41.362 42.059 0.061 0.000 1.060 173 L HN 0.162 nan 8.230 nan 0.000 0.623 174 A N -3.096 119.783 122.820 0.098 0.000 3.396 174 A HA -0.286 4.034 4.320 -0.000 0.000 0.267 174 A C -0.079 177.516 177.584 0.017 0.000 1.139 174 A CA 1.331 53.408 52.037 0.066 0.000 1.115 174 A CB -2.540 16.512 19.000 0.086 0.000 1.133 174 A HN 0.438 nan 8.150 nan 0.000 0.920 175 Y N -0.351 119.943 120.300 -0.011 0.000 2.526 175 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 175 Y C 0.822 176.714 175.900 -0.014 0.000 0.995 175 Y CA -0.046 58.049 58.100 -0.007 0.000 1.304 175 Y CB 1.068 39.523 38.460 -0.010 0.000 1.096 175 Y HN 0.463 nan 8.280 nan 0.000 0.499 176 L N -1.271 119.989 121.223 0.062 0.000 3.689 176 L HA 0.323 4.662 4.340 -0.000 0.000 0.344 176 L C 1.041 177.894 176.870 -0.029 0.000 1.221 176 L CA -0.286 54.556 54.840 0.003 0.000 1.171 176 L CB 0.078 42.116 42.059 -0.035 0.000 1.540 176 L HN 0.327 nan 8.230 nan 0.000 0.631 177 Q N 2.382 122.200 119.800 0.031 0.000 1.549 177 Q HA -0.183 4.157 4.340 -0.000 0.000 0.504 177 Q C 2.231 178.278 176.000 0.078 0.000 1.004 177 Q CA 2.289 58.164 55.803 0.120 0.000 0.880 177 Q CB -0.459 28.320 28.738 0.068 0.000 0.946 177 Q HN 0.547 nan 8.270 nan 0.000 0.377 178 A N 0.174 123.042 122.820 0.079 0.000 2.014 178 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 178 A C 1.274 178.866 177.584 0.013 0.000 1.163 178 A CA 1.220 53.289 52.037 0.054 0.000 0.652 178 A CB -0.453 18.583 19.000 0.060 0.000 0.808 178 A HN 0.657 nan 8.150 nan 0.000 0.449 179 E N -2.890 117.323 120.200 0.021 0.000 3.146 179 E HA -0.325 4.025 4.350 -0.000 0.000 0.277 179 E C 0.960 177.564 176.600 0.007 0.000 1.003 179 E CA 0.778 57.182 56.400 0.007 0.000 0.861 179 E CB -1.633 28.041 29.700 -0.044 0.000 1.436 179 E HN 1.641 nan 8.360 nan 0.000 0.455 180 G N -2.048 106.762 108.800 0.017 0.000 2.162 180 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 180 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 180 G C 1.047 175.949 174.900 0.003 0.000 0.976 180 G CA 0.919 46.026 45.100 0.013 0.000 0.655 180 G HN 1.531 nan 8.290 nan 0.000 0.533 181 G N -0.685 108.113 108.800 -0.005 0.000 2.536 181 G HA2 0.267 4.227 3.960 -0.000 0.000 0.280 181 G HA3 0.267 4.227 3.960 -0.000 0.000 0.280 181 G C 1.656 176.548 174.900 -0.014 0.000 1.152 181 G CA 2.054 47.148 45.100 -0.009 0.000 0.970 181 G HN 2.471 nan 8.290 nan 0.000 0.549 182 G N 0.517 109.312 108.800 -0.008 0.000 3.523 182 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.361 182 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.361 182 G C 1.182 176.074 174.900 -0.014 0.000 1.349 182 G CA 3.224 48.319 45.100 -0.009 0.000 1.173 182 G HN 2.601 nan 8.290 nan 0.000 0.709 183 D N -2.776 117.613 120.400 -0.019 0.000 1.412 183 D HA -0.029 4.611 4.640 -0.000 0.000 0.786 183 D C 0.707 176.991 176.300 -0.026 0.000 0.571 183 D CA 0.624 54.610 54.000 -0.023 0.000 1.290 183 D CB 0.046 40.836 40.800 -0.017 0.000 1.180 183 D HN 0.880 nan 8.370 nan 0.000 0.439 184 R N -0.219 120.269 120.500 -0.020 0.000 3.618 184 R HA -0.130 4.210 4.340 -0.000 0.000 0.580 184 R C -0.206 176.084 176.300 -0.018 0.000 0.243 184 R CA 1.045 57.134 56.100 -0.018 0.000 1.793 184 R CB -1.143 29.144 30.300 -0.022 0.000 0.969 184 R HN 0.553 nan 8.270 nan 0.000 0.583 185 Q N 0.303 120.095 119.800 -0.014 0.000 1.798 185 Q HA 0.163 4.503 4.340 -0.000 0.000 0.173 185 Q C 0.390 176.385 176.000 -0.010 0.000 0.780 185 Q CA 0.061 55.856 55.803 -0.013 0.000 0.866 185 Q CB 0.424 29.156 28.738 -0.010 0.000 1.234 185 Q HN 0.569 nan 8.270 nan 0.000 0.390 186 L N 1.915 123.133 121.223 -0.009 0.000 4.250 186 L HA -0.315 4.025 4.340 -0.000 0.000 0.495 186 L C -0.257 176.611 176.870 -0.004 0.000 1.020 186 L CA 1.346 56.182 54.840 -0.006 0.000 0.932 186 L CB -1.894 40.164 42.059 -0.002 0.000 1.849 186 L HN 0.316 nan 8.230 nan 0.000 1.032 187 T N -1.865 112.686 114.554 -0.005 0.000 0.541 187 T HA -0.180 4.170 4.350 -0.000 0.000 0.774 187 T C 0.795 175.494 174.700 -0.001 0.000 0.992 187 T CA 0.511 62.609 62.100 -0.003 0.000 4.077 187 T CB -0.126 68.740 68.868 -0.003 0.000 2.303 187 T HN 0.440 nan 8.240 nan 0.000 0.398 188 D N 0.876 121.277 120.400 0.000 0.000 2.350 188 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 188 D C 1.956 178.259 176.300 0.005 0.000 0.968 188 D CA 0.957 54.959 54.000 0.003 0.000 0.894 188 D CB 0.032 40.834 40.800 0.003 0.000 0.909 188 D HN 0.407 nan 8.370 nan 0.000 0.520 189 R N 0.597 121.100 120.500 0.005 0.000 2.052 189 R HA 0.028 4.368 4.340 -0.000 0.000 0.224 189 R C 1.957 178.264 176.300 0.011 0.000 1.165 189 R CA 0.539 56.644 56.100 0.008 0.000 0.939 189 R CB -0.213 30.091 30.300 0.006 0.000 0.834 189 R HN 0.125 nan 8.270 nan 0.000 0.435 190 E N 1.033 121.239 120.200 0.011 0.000 2.279 190 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 190 E C 1.785 178.394 176.600 0.016 0.000 1.028 190 E CA 1.285 57.695 56.400 0.017 0.000 0.830 190 E CB -0.104 29.605 29.700 0.015 0.000 0.736 190 E HN 0.052 nan 8.360 nan 0.000 0.478 191 K N 1.478 121.884 120.400 0.009 0.000 2.218 191 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 191 K C 1.701 178.307 176.600 0.010 0.000 1.046 191 K CA 1.846 58.136 56.287 0.005 0.000 0.933 191 K CB -0.075 32.428 32.500 0.005 0.000 0.728 191 K HN 0.139 nan 8.250 nan 0.000 0.454 192 E N 0.374 120.583 120.200 0.015 0.000 2.274 192 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 192 E C 1.758 178.364 176.600 0.011 0.000 0.996 192 E CA 1.475 57.886 56.400 0.019 0.000 0.840 192 E CB -0.779 28.933 29.700 0.019 0.000 0.772 192 E HN 0.641 nan 8.360 nan 0.000 0.491 193 I N -1.574 119.000 120.570 0.008 0.000 2.277 193 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 193 I C 2.363 178.453 176.117 -0.045 0.000 1.094 193 I CA 0.580 61.870 61.300 -0.018 0.000 1.393 193 I CB -0.423 37.602 38.000 0.041 0.000 1.078 193 I HN -0.063 nan 8.210 nan 0.000 0.417 194 I N 1.291 121.849 120.570 -0.021 0.000 2.099 194 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 194 I C 3.019 179.100 176.117 -0.060 0.000 1.066 194 I CA 1.847 63.121 61.300 -0.044 0.000 1.324 194 I CB -0.373 37.604 38.000 -0.038 0.000 1.037 194 I HN 0.216 nan 8.210 nan 0.000 0.401 195 R N 0.407 120.887 120.500 -0.033 0.000 2.105 195 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 195 R C 2.406 178.765 176.300 0.098 0.000 1.135 195 R CA 1.468 57.569 56.100 0.000 0.000 0.967 195 R CB -0.239 30.103 30.300 0.069 0.000 0.861 195 R HN 0.328 nan 8.270 nan 0.000 0.442 196 Q N -0.144 119.690 119.800 0.057 0.000 2.297 196 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 196 Q C 1.558 177.572 176.000 0.023 0.000 0.962 196 Q CA 1.539 57.375 55.803 0.056 0.000 0.879 196 Q CB 0.139 28.882 28.738 0.008 0.000 0.947 196 Q HN 0.444 nan 8.270 nan 0.000 0.462 197 A N 0.150 122.952 122.820 -0.030 0.000 2.016 197 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 197 A C 2.049 179.634 177.584 0.002 0.000 1.162 197 A CA 1.104 53.111 52.037 -0.050 0.000 0.662 197 A CB -0.342 18.593 19.000 -0.108 0.000 0.812 197 A HN 0.376 nan 8.150 nan 0.000 0.450 198 A N -0.137 122.677 122.820 -0.010 0.000 2.238 198 A HA 0.273 4.593 4.320 -0.000 0.000 0.208 198 A C 1.870 179.600 177.584 0.243 0.000 1.177 198 A CA 1.218 53.232 52.037 -0.037 0.000 0.804 198 A CB -0.624 18.151 19.000 -0.376 0.000 0.823 198 A HN 1.100 nan 8.150 nan 0.000 0.482 199 V N -4.400 115.672 119.914 0.263 0.000 3.431 199 V HA 0.084 4.204 4.120 -0.000 0.000 0.253 199 V C 1.483 177.646 176.094 0.116 0.000 1.184 199 V CA 0.843 63.295 62.300 0.254 0.000 1.104 199 V CB -0.074 31.846 31.823 0.161 0.000 0.799 199 V HN 0.304 nan 8.190 nan 0.000 0.462 200 Q N 0.040 119.889 119.800 0.081 0.000 2.378 200 Q HA 0.191 4.531 4.340 -0.000 0.000 0.216 200 Q C 1.980 178.007 176.000 0.045 0.000 0.892 200 Q CA 0.848 56.679 55.803 0.046 0.000 0.931 200 Q CB 0.414 29.167 28.738 0.025 0.000 1.086 200 Q HN 0.757 nan 8.270 nan 0.000 0.528 201 Q N -0.264 119.576 119.800 0.066 0.000 2.297 201 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 201 Q C 1.567 177.582 176.000 0.026 0.000 0.931 201 Q CA 0.978 56.815 55.803 0.057 0.000 0.885 201 Q CB 0.438 29.250 28.738 0.124 0.000 0.991 201 Q HN 0.224 nan 8.270 nan 0.000 0.498 202 T N 0.201 114.791 114.554 0.059 0.000 3.007 202 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 202 T C 1.575 176.304 174.700 0.049 0.000 1.107 202 T CA 1.186 63.326 62.100 0.066 0.000 1.118 202 T CB 0.089 69.062 68.868 0.175 0.000 0.889 202 T HN 0.005 nan 8.240 nan 0.000 0.506 203 K N 1.096 121.519 120.400 0.038 0.000 2.262 203 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 203 K C 2.093 178.699 176.600 0.011 0.000 1.049 203 K CA 1.021 57.322 56.287 0.023 0.000 0.979 203 K CB 0.069 32.580 32.500 0.018 0.000 0.773 203 K HN 0.676 nan 8.250 nan 0.000 0.474 204 E N -0.728 119.473 120.200 0.001 0.000 2.307 204 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 204 E C 0.299 176.884 176.600 -0.024 0.000 0.975 204 E CA -0.274 56.120 56.400 -0.009 0.000 0.878 204 E CB -0.385 29.306 29.700 -0.016 0.000 0.845 204 E HN 0.020 nan 8.360 nan 0.000 0.488 205 M N 3.834 123.404 119.600 -0.050 0.000 2.226 205 M HA -0.098 4.382 4.480 -0.000 0.000 0.377 205 M C -1.384 174.878 176.300 -0.063 0.000 1.309 205 M CA 0.405 55.631 55.300 -0.124 0.000 0.874 205 M CB 0.176 32.673 32.600 -0.172 0.000 1.902 205 M HN 0.104 nan 8.290 nan 0.000 0.485 206 D N 5.435 125.806 120.400 -0.048 0.000 2.414 206 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 206 D C 0.019 176.409 176.300 0.151 0.000 1.070 206 D CA -0.581 53.450 54.000 0.052 0.000 0.839 206 D CB 0.626 41.450 40.800 0.040 0.000 1.079 206 D HN 0.471 nan 8.370 nan 0.000 0.521 207 L N 1.116 122.454 121.223 0.191 0.000 2.627 207 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 207 L C 0.903 177.909 176.870 0.227 0.000 1.144 207 L CA 0.513 55.554 54.840 0.335 0.000 0.892 207 L CB -1.087 41.296 42.059 0.541 0.000 1.039 207 L HN 0.431 nan 8.230 nan 0.000 0.442 208 S N -1.136 114.636 115.700 0.122 0.000 2.559 208 S HA 0.246 4.715 4.470 -0.000 0.000 0.226 208 S C 0.470 175.032 174.600 -0.062 0.000 1.000 208 S CA -0.117 58.101 58.200 0.030 0.000 0.948 208 S CB 0.937 64.136 63.200 -0.002 0.000 0.870 208 S HN 0.086 nan 8.310 nan 0.000 0.497 209 V N 0.870 120.727 119.914 -0.096 0.000 2.888 209 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 209 V C -0.523 175.395 176.094 -0.293 0.000 1.114 209 V CA -0.684 61.462 62.300 -0.256 0.000 0.940 209 V CB 1.883 33.319 31.823 -0.645 0.000 1.021 209 V HN -0.003 nan 8.190 nan 0.000 0.426 210 V N 3.890 123.674 119.914 -0.217 0.000 3.165 210 V HA 0.781 4.900 4.120 -0.000 0.000 0.309 210 V C -1.374 174.639 176.094 -0.134 0.000 1.267 210 V CA -0.740 61.345 62.300 -0.359 0.000 1.067 210 V CB 2.906 34.427 31.823 -0.502 0.000 1.082 210 V HN 0.959 nan 8.190 nan 0.000 0.451 211 R N 1.858 122.290 120.500 -0.113 0.000 2.584 211 R HA 0.553 4.893 4.340 -0.000 0.000 0.276 211 R C -1.506 174.767 176.300 -0.044 0.000 1.046 211 R CA -0.761 55.320 56.100 -0.032 0.000 0.906 211 R CB 1.932 32.236 30.300 0.007 0.000 1.215 211 R HN 0.569 nan 8.270 nan 0.000 0.449 212 L N 2.640 123.847 121.223 -0.027 0.000 2.467 212 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 212 L C 0.482 177.314 176.870 -0.065 0.000 1.205 212 L CA 0.303 55.084 54.840 -0.098 0.000 0.828 212 L CB 0.411 42.413 42.059 -0.095 0.000 1.101 212 L HN 0.558 nan 8.230 nan 0.000 0.479 213 M N 2.990 122.487 119.600 -0.172 0.000 1.986 213 M HA 0.365 4.845 4.480 -0.000 0.000 0.247 213 M C -1.373 174.848 176.300 -0.133 0.000 0.851 213 M CA -0.463 54.792 55.300 -0.075 0.000 0.785 213 M CB 0.399 32.973 32.600 -0.043 0.000 1.554 213 M HN 0.248 nan 8.290 nan 0.000 0.361 214 F N 1.962 121.868 119.950 -0.074 0.000 2.533 214 F HA 0.238 4.765 4.527 -0.000 0.000 0.378 214 F C 0.550 176.315 175.800 -0.058 0.000 1.070 214 F CA 0.752 58.699 58.000 -0.089 0.000 1.172 214 F CB 0.682 39.601 39.000 -0.135 0.000 1.085 214 F HN 0.308 nan 8.300 nan 0.000 0.552 215 T N 3.319 117.930 114.554 0.095 0.000 2.879 215 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 215 T C -0.617 174.142 174.700 0.098 0.000 0.993 215 T CA -0.720 61.413 62.100 0.055 0.000 0.975 215 T CB 1.444 70.358 68.868 0.075 0.000 0.981 215 T HN 0.635 nan 8.240 nan 0.000 0.439 216 A N 2.832 125.665 122.820 0.023 0.000 2.337 216 A HA 0.878 5.198 4.320 -0.000 0.000 0.329 216 A C -1.250 176.345 177.584 0.019 0.000 1.146 216 A CA -0.573 51.519 52.037 0.091 0.000 0.800 216 A CB 0.600 19.653 19.000 0.088 0.000 1.220 216 A HN 0.727 nan 8.150 nan 0.000 0.472 217 F N 1.796 121.807 119.950 0.101 0.000 2.449 217 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 217 F C -0.084 175.901 175.800 0.307 0.000 1.127 217 F CA -0.294 57.817 58.000 0.185 0.000 0.975 217 F CB 1.749 40.893 39.000 0.240 0.000 1.146 217 F HN 0.389 nan 8.300 nan 0.000 0.444 218 L N 5.528 126.926 121.223 0.291 0.000 2.325 218 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 218 L C -2.238 174.633 176.870 0.001 0.000 1.054 218 L CA -2.137 52.807 54.840 0.172 0.000 0.804 218 L CB 0.824 42.912 42.059 0.049 0.000 1.200 218 L HN 0.321 nan 8.230 nan 0.000 0.436 219 P HA -0.052 nan 4.420 nan 0.000 0.271 219 P C -1.170 175.968 177.300 -0.270 0.000 1.233 219 P CA 0.101 62.783 63.100 -0.697 0.000 0.795 219 P CB 0.469 31.692 31.700 -0.795 0.000 0.936 220 D N -1.739 118.531 120.400 -0.216 0.000 2.898 220 D HA 0.181 4.821 4.640 -0.000 0.000 0.266 220 D C 0.730 176.975 176.300 -0.091 0.000 1.173 220 D CA -0.285 53.654 54.000 -0.101 0.000 1.078 220 D CB 0.037 40.816 40.800 -0.035 0.000 1.326 220 D HN 0.085 nan 8.370 nan 0.000 0.622 221 S N -0.693 114.977 115.700 -0.051 0.000 2.368 221 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 221 S C 1.679 176.256 174.600 -0.038 0.000 1.030 221 S CA 1.635 59.810 58.200 -0.040 0.000 0.999 221 S CB -0.459 62.727 63.200 -0.023 0.000 0.844 221 S HN 0.587 nan 8.310 nan 0.000 0.459 222 T N 0.668 115.203 114.554 -0.031 0.000 3.215 222 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 222 T C 1.509 176.188 174.700 -0.034 0.000 1.149 222 T CA 0.687 62.775 62.100 -0.020 0.000 1.042 222 T CB -0.246 68.621 68.868 -0.003 0.000 0.966 222 T HN 0.611 nan 8.240 nan 0.000 0.534 223 G N 1.325 110.079 108.800 -0.077 0.000 2.205 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 223 G C 0.493 175.282 174.900 -0.186 0.000 0.980 223 G CA 0.322 45.348 45.100 -0.123 0.000 0.632 223 G HN 0.578 nan 8.290 nan 0.000 0.533 224 S N -0.492 115.154 115.700 -0.091 0.000 2.634 224 S HA 0.654 5.124 4.470 -0.000 0.000 0.261 224 S C -0.095 174.452 174.600 -0.089 0.000 1.271 224 S CA -0.085 58.133 58.200 0.030 0.000 0.985 224 S CB 0.543 63.795 63.200 0.087 0.000 0.968 224 S HN 0.307 nan 8.310 nan 0.000 0.568 225 F N 0.783 120.785 119.950 0.086 0.000 2.300 225 F HA 0.316 4.843 4.527 -0.000 0.000 0.364 225 F C 1.322 177.323 175.800 0.334 0.000 1.090 225 F CA -0.538 57.571 58.000 0.181 0.000 1.200 225 F CB 0.896 39.995 39.000 0.164 0.000 1.493 225 F HN 0.578 nan 8.300 nan 0.000 0.518 226 T N 0.733 115.541 114.554 0.424 0.000 3.010 226 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 226 T C 0.784 175.689 174.700 0.341 0.000 1.020 226 T CA -0.168 62.207 62.100 0.458 0.000 0.938 226 T CB -0.056 68.934 68.868 0.204 0.000 1.049 226 T HN 0.295 nan 8.240 nan 0.000 0.522 227 R N 2.978 123.581 120.500 0.172 0.000 2.248 227 R HA 0.295 4.635 4.340 -0.000 0.000 0.337 227 R C -0.298 175.757 176.300 -0.409 0.000 1.085 227 R CA -0.590 55.471 56.100 -0.065 0.000 0.934 227 R CB 0.065 30.352 30.300 -0.023 0.000 1.034 227 R HN 0.227 nan 8.270 nan 0.000 0.465 228 R N 3.755 123.906 120.500 -0.581 0.000 2.296 228 R HA 0.220 4.560 4.340 -0.000 0.000 0.323 228 R C -0.931 175.010 176.300 -0.598 0.000 1.067 228 R CA -0.408 55.165 56.100 -0.877 0.000 0.946 228 R CB 0.298 30.225 30.300 -0.622 0.000 0.991 228 R HN 0.266 nan 8.270 nan 0.000 0.448 229 L N 2.793 123.626 121.223 -0.649 0.000 2.265 229 L HA 0.204 4.544 4.340 -0.000 0.000 0.288 229 L C 0.522 176.770 176.870 -1.036 0.000 1.058 229 L CA -0.315 53.953 54.840 -0.953 0.000 0.809 229 L CB 0.779 42.565 42.059 -0.454 0.000 1.179 229 L HN 0.696 nan 8.230 nan 0.000 0.429 230 E N 5.250 124.567 120.200 -1.473 0.000 3.197 230 E HA -0.133 4.217 4.350 -0.000 0.000 0.251 230 E C -2.145 174.250 176.600 -0.342 0.000 0.912 230 E CA -0.466 55.554 56.400 -0.634 0.000 0.960 230 E CB 0.200 29.731 29.700 -0.282 0.000 0.897 230 E HN 0.306 nan 8.360 nan 0.000 0.550 231 P HA 0.008 nan 4.420 nan 0.000 0.269 231 P C -0.871 176.427 177.300 -0.003 0.000 1.215 231 P CA -0.104 62.959 63.100 -0.063 0.000 0.780 231 P CB 0.624 32.306 31.700 -0.030 0.000 0.898 232 V N 2.940 122.889 119.914 0.057 0.000 2.398 232 V HA 0.151 4.271 4.120 -0.000 0.000 0.282 232 V C 0.245 176.409 176.094 0.117 0.000 1.014 232 V CA -0.849 61.490 62.300 0.064 0.000 0.838 232 V CB 1.334 33.175 31.823 0.030 0.000 1.018 232 V HN 0.419 nan 8.190 nan 0.000 0.432 233 V N 2.388 122.352 119.914 0.083 0.000 2.872 233 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 233 V C 0.777 176.934 176.094 0.104 0.000 1.072 233 V CA 0.267 62.622 62.300 0.092 0.000 1.148 233 V CB 0.877 32.735 31.823 0.058 0.000 0.954 233 V HN 0.687 nan 8.190 nan 0.000 0.490 234 S N 2.225 118.002 115.700 0.128 0.000 2.633 234 S HA 0.129 4.599 4.470 -0.000 0.000 0.257 234 S C 1.055 175.699 174.600 0.074 0.000 1.265 234 S CA 0.152 58.422 58.200 0.117 0.000 0.980 234 S CB 0.458 63.743 63.200 0.142 0.000 1.017 234 S HN 1.000 nan 8.310 nan 0.000 0.577 235 D N 0.922 121.364 120.400 0.069 0.000 2.092 235 D HA 0.220 4.860 4.640 -0.000 0.000 0.203 235 D C 0.329 176.688 176.300 0.099 0.000 0.978 235 D CA 0.834 54.875 54.000 0.069 0.000 0.861 235 D CB -0.197 40.639 40.800 0.060 0.000 1.005 235 D HN 0.587 nan 8.370 nan 0.000 0.450 236 A N -0.370 122.531 122.820 0.134 0.000 2.158 236 A HA 0.413 4.733 4.320 -0.000 0.000 0.289 236 A C -1.806 175.957 177.584 0.299 0.000 0.995 236 A CA -0.726 51.429 52.037 0.196 0.000 0.915 236 A CB -0.106 19.058 19.000 0.273 0.000 1.002 236 A HN 0.087 nan 8.150 nan 0.000 0.343 237 I N 3.047 123.781 120.570 0.273 0.000 2.404 237 I HA 0.647 4.817 4.170 -0.000 0.000 0.293 237 I C -0.695 175.731 176.117 0.515 0.000 0.992 237 I CA -0.425 61.121 61.300 0.409 0.000 1.149 237 I CB 1.118 39.325 38.000 0.345 0.000 1.315 237 I HN 0.539 nan 8.210 nan 0.000 0.446 238 Y N 2.846 123.249 120.300 0.172 0.000 2.446 238 Y HA 0.422 4.972 4.550 -0.000 0.000 0.338 238 Y C 0.173 175.774 175.900 -0.499 0.000 1.055 238 Y CA -1.299 56.759 58.100 -0.071 0.000 1.101 238 Y CB 1.049 39.467 38.460 -0.071 0.000 1.221 238 Y HN 0.437 nan 8.280 nan 0.000 0.460 239 D N 0.325 120.149 120.400 -0.959 0.000 2.312 239 D HA 0.079 4.718 4.640 -0.000 0.000 0.252 239 D C 1.091 177.101 176.300 -0.484 0.000 1.150 239 D CA 0.216 53.419 54.000 -1.328 0.000 0.870 239 D CB 1.327 41.243 40.800 -1.473 0.000 1.153 239 D HN 0.593 nan 8.370 nan 0.000 0.457 240 S N 4.199 119.689 115.700 -0.350 0.000 2.400 240 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 240 S C 1.698 176.212 174.600 -0.144 0.000 1.025 240 S CA 0.719 58.817 58.200 -0.170 0.000 0.993 240 S CB -0.160 62.967 63.200 -0.123 0.000 0.808 240 S HN 0.485 nan 8.310 nan 0.000 0.478 241 K N 2.361 122.648 120.400 -0.188 0.000 2.209 241 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 241 K C 0.704 177.270 176.600 -0.056 0.000 1.048 241 K CA 0.857 57.092 56.287 -0.087 0.000 0.940 241 K CB -0.859 31.612 32.500 -0.049 0.000 0.729 241 K HN 0.526 nan 8.250 nan 0.000 0.451 242 A N 3.357 126.116 122.820 -0.101 0.000 2.438 242 A HA 0.178 4.498 4.320 -0.000 0.000 0.280 242 A C -1.571 175.996 177.584 -0.029 0.000 1.160 242 A CA -1.281 50.728 52.037 -0.046 0.000 0.821 242 A CB 0.293 19.257 19.000 -0.060 0.000 1.101 242 A HN 0.127 nan 8.150 nan 0.000 0.515 243 P HA -0.309 nan 4.420 nan 0.000 0.212 243 P C 0.951 178.233 177.300 -0.030 0.000 1.174 243 P CA 2.239 65.318 63.100 -0.035 0.000 0.934 243 P CB -0.232 31.443 31.700 -0.041 0.000 0.791 244 N N -0.074 118.619 118.700 -0.010 0.000 2.503 244 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 244 N C 1.401 176.916 175.510 0.008 0.000 1.048 244 N CA 1.564 54.614 53.050 0.000 0.000 0.905 244 N CB -0.713 37.788 38.487 0.023 0.000 0.951 244 N HN 0.202 nan 8.380 nan 0.000 0.446 245 A N -0.398 122.431 122.820 0.016 0.000 2.259 245 A HA 0.229 4.549 4.320 -0.000 0.000 0.213 245 A C 1.063 178.618 177.584 -0.047 0.000 1.209 245 A CA 0.002 52.040 52.037 0.001 0.000 0.910 245 A CB -0.320 18.773 19.000 0.156 0.000 0.946 245 A HN 0.337 nan 8.150 nan 0.000 0.497 246 S N 1.194 116.870 115.700 -0.040 0.000 2.548 246 S HA -0.066 4.404 4.470 -0.000 0.000 0.266 246 S C -0.161 174.416 174.600 -0.038 0.000 1.374 246 S CA 0.123 58.299 58.200 -0.040 0.000 0.997 246 S CB -0.061 63.119 63.200 -0.032 0.000 0.855 246 S HN 0.468 nan 8.310 nan 0.000 0.534 247 N N 2.116 120.803 118.700 -0.022 0.000 2.439 247 N HA 0.332 5.072 4.740 -0.000 0.000 0.249 247 N C -0.996 174.508 175.510 -0.010 0.000 1.003 247 N CA -0.392 52.648 53.050 -0.017 0.000 0.942 247 N CB 0.762 39.248 38.487 -0.002 0.000 1.115 247 N HN 0.411 nan 8.380 nan 0.000 0.505 248 L N 1.781 122.991 121.223 -0.021 0.000 2.485 248 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 248 L C 0.846 177.712 176.870 -0.007 0.000 1.207 248 L CA 0.900 55.728 54.840 -0.019 0.000 0.855 248 L CB 0.020 42.060 42.059 -0.032 0.000 1.114 248 L HN 0.407 nan 8.230 nan 0.000 0.485 249 K N 3.002 123.402 120.400 0.001 0.000 2.557 249 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 249 K C -1.504 175.103 176.600 0.011 0.000 0.933 249 K CA -0.576 55.718 56.287 0.010 0.000 0.820 249 K CB 1.408 33.923 32.500 0.024 0.000 1.330 249 K HN 0.452 nan 8.250 nan 0.000 0.432 250 I N 5.167 125.742 120.570 0.009 0.000 2.291 250 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 250 I C 1.026 177.162 176.117 0.032 0.000 1.050 250 I CA -0.402 60.905 61.300 0.011 0.000 1.245 250 I CB 1.487 39.489 38.000 0.003 0.000 1.405 250 I HN 0.476 nan 8.210 nan 0.000 0.478 251 V N 5.670 125.610 119.914 0.042 0.000 2.500 251 V HA 0.120 4.240 4.120 -0.000 0.000 0.243 251 V C 0.928 177.052 176.094 0.051 0.000 1.039 251 V CA 0.888 63.215 62.300 0.045 0.000 1.053 251 V CB -0.349 31.502 31.823 0.046 0.000 0.695 251 V HN 0.696 nan 8.190 nan 0.000 0.463 252 R N -0.956 119.584 120.500 0.066 0.000 2.680 252 R HA 0.664 5.004 4.340 -0.000 0.000 0.269 252 R C -1.727 174.641 176.300 0.114 0.000 1.026 252 R CA -0.474 55.673 56.100 0.079 0.000 0.889 252 R CB 2.014 32.357 30.300 0.073 0.000 1.241 252 R HN 0.169 nan 8.270 nan 0.000 0.463 253 M N 2.669 122.344 119.600 0.126 0.000 2.271 253 M HA 0.162 4.642 4.480 -0.000 0.000 0.285 253 M C -0.160 176.230 176.300 0.150 0.000 1.059 253 M CA -0.677 54.730 55.300 0.179 0.000 0.940 253 M CB 2.138 34.861 32.600 0.205 0.000 1.636 253 M HN 0.754 nan 8.290 nan 0.000 0.460 254 D N 2.208 122.710 120.400 0.169 0.000 2.310 254 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 254 D C 0.041 176.391 176.300 0.084 0.000 0.965 254 D CA 1.113 55.173 54.000 0.100 0.000 0.879 254 D CB 0.443 41.282 40.800 0.065 0.000 0.921 254 D HN 0.445 nan 8.370 nan 0.000 0.510 255 R N -1.230 119.344 120.500 0.124 0.000 2.604 255 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 255 R C -0.612 175.776 176.300 0.147 0.000 1.052 255 R CA -0.189 55.969 56.100 0.097 0.000 0.902 255 R CB 1.846 32.206 30.300 0.099 0.000 1.233 255 R HN 0.078 nan 8.270 nan 0.000 0.455 256 T N -1.800 112.751 114.554 -0.005 0.000 3.331 256 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 256 T C -0.205 173.946 174.700 -0.914 0.000 1.010 256 T CA -0.378 61.645 62.100 -0.127 0.000 0.928 256 T CB 0.584 69.404 68.868 -0.080 0.000 1.154 256 T HN 0.597 nan 8.240 nan 0.000 0.516 257 A N -0.342 121.919 122.820 -0.933 0.000 2.577 257 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 257 A C -0.276 177.113 177.584 -0.326 0.000 1.060 257 A CA -0.431 50.979 52.037 -1.045 0.000 0.697 257 A CB 1.257 20.051 19.000 -0.343 0.000 1.281 257 A HN 0.847 nan 8.150 nan 0.000 0.402 258 G N -0.769 107.860 108.800 -0.285 0.000 2.682 258 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 258 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 258 G C -0.836 173.714 174.900 -0.582 0.000 1.425 258 G CA -0.106 44.923 45.100 -0.118 0.000 0.807 258 G HN 1.503 nan 8.290 nan 0.000 0.482 259 C N 0.837 119.855 119.300 -0.470 0.000 2.601 259 C HA 0.368 4.828 4.460 -0.000 0.000 0.409 259 C C 2.396 177.370 174.990 -0.026 0.000 1.293 259 C CA 0.062 58.826 59.018 -0.423 0.000 2.101 259 C CB 0.036 27.680 27.740 -0.161 0.000 2.639 259 C HN 0.935 nan 8.230 nan 0.000 0.592 260 V N 3.944 123.828 119.914 -0.050 0.000 2.660 260 V HA -0.142 3.978 4.120 -0.000 0.000 0.257 260 V C 1.976 178.026 176.094 -0.074 0.000 1.088 260 V CA 2.552 64.786 62.300 -0.110 0.000 1.106 260 V CB -1.761 30.006 31.823 -0.092 0.000 0.686 260 V HN 0.979 nan 8.190 nan 0.000 0.481 261 T N 0.255 114.792 114.554 -0.028 0.000 2.788 261 T HA 0.277 4.627 4.350 -0.000 0.000 0.268 261 T C 1.226 175.933 174.700 0.011 0.000 1.044 261 T CA 1.569 63.663 62.100 -0.011 0.000 1.139 261 T CB -0.783 68.086 68.868 0.001 0.000 0.867 261 T HN 1.446 nan 8.240 nan 0.000 0.454 262 G N -0.165 108.660 108.800 0.041 0.000 2.760 262 G HA2 0.252 4.212 3.960 -0.000 0.000 0.246 262 G HA3 0.252 4.212 3.960 -0.000 0.000 0.246 262 G C 0.629 175.544 174.900 0.026 0.000 1.359 262 G CA -0.362 44.771 45.100 0.055 0.000 0.861 262 G HN 1.351 nan 8.290 nan 0.000 0.541 263 G N -1.203 107.604 108.800 0.011 0.000 2.160 263 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.244 263 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.244 263 G C 0.050 174.952 174.900 0.003 0.000 1.022 263 G CA 1.268 46.374 45.100 0.011 0.000 0.741 263 G HN 1.187 nan 8.290 nan 0.000 0.508 264 E N 0.345 120.536 120.200 -0.016 0.000 2.113 264 E HA 0.313 4.663 4.350 -0.000 0.000 0.273 264 E C 0.280 176.839 176.600 -0.069 0.000 0.924 264 E CA -0.659 55.736 56.400 -0.008 0.000 0.764 264 E CB 1.555 31.271 29.700 0.028 0.000 1.104 264 E HN 0.522 nan 8.360 nan 0.000 0.406 265 E N 3.762 123.937 120.200 -0.040 0.000 2.437 265 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 265 E C -0.686 175.858 176.600 -0.093 0.000 1.030 265 E CA 0.413 56.771 56.400 -0.069 0.000 0.934 265 E CB 0.587 30.307 29.700 0.032 0.000 0.943 265 E HN 0.421 nan 8.360 nan 0.000 0.444 266 I N 3.079 123.512 120.570 -0.229 0.000 2.827 266 I HA 0.190 4.360 4.170 -0.000 0.000 0.298 266 I C -1.464 174.680 176.117 0.046 0.000 1.235 266 I CA -0.924 60.295 61.300 -0.134 0.000 1.021 266 I CB 1.614 39.331 38.000 -0.472 0.000 1.259 266 I HN 0.528 nan 8.210 nan 0.000 0.427 267 Y N 5.053 125.407 120.300 0.090 0.000 2.331 267 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 267 Y C -0.400 175.617 175.900 0.196 0.000 0.976 267 Y CA -0.548 57.641 58.100 0.149 0.000 1.137 267 Y CB 1.748 40.268 38.460 0.099 0.000 1.172 267 Y HN 0.297 nan 8.280 nan 0.000 0.478 268 L N 5.653 127.021 121.223 0.242 0.000 2.343 268 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 268 L C -1.673 175.258 176.870 0.102 0.000 0.996 268 L CA -0.579 54.361 54.840 0.167 0.000 0.831 268 L CB 0.707 42.803 42.059 0.063 0.000 1.232 268 L HN 0.571 nan 8.230 nan 0.000 0.413 269 L N 5.739 127.034 121.223 0.121 0.000 2.276 269 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 269 L C 0.013 176.935 176.870 0.087 0.000 1.061 269 L CA -0.530 54.377 54.840 0.112 0.000 0.807 269 L CB 1.098 43.224 42.059 0.112 0.000 1.177 269 L HN 0.799 nan 8.230 nan 0.000 0.429 270 C N -0.428 118.936 119.300 0.107 0.000 3.235 270 C HA 0.649 5.108 4.460 -0.000 0.000 0.351 270 C C -0.456 174.671 174.990 0.228 0.000 1.520 270 C CA -1.061 58.017 59.018 0.100 0.000 1.474 270 C CB 1.741 29.490 27.740 0.016 0.000 2.019 270 C HN 0.608 nan 8.230 nan 0.000 0.446 271 D N 0.747 121.247 120.400 0.168 0.000 2.283 271 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 271 D C -0.299 176.045 176.300 0.074 0.000 1.072 271 D CA -0.000 54.152 54.000 0.254 0.000 0.929 271 D CB 0.914 41.791 40.800 0.128 0.000 1.182 271 D HN 0.733 nan 8.370 nan 0.000 0.433 272 K N 1.013 121.394 120.400 -0.032 0.000 2.392 272 K HA -0.014 4.306 4.320 -0.000 0.000 0.259 272 K C -0.944 175.472 176.600 -0.306 0.000 1.141 272 K CA 0.262 56.187 56.287 -0.602 0.000 1.208 272 K CB -0.440 31.882 32.500 -0.297 0.000 0.786 272 K HN 0.256 nan 8.250 nan 0.000 0.498 273 V N 1.830 121.546 119.914 -0.330 0.000 2.823 273 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 273 V C -1.120 174.882 176.094 -0.154 0.000 1.072 273 V CA -1.198 60.997 62.300 -0.174 0.000 0.937 273 V CB 1.918 33.667 31.823 -0.124 0.000 1.013 273 V HN 0.660 nan 8.190 nan 0.000 0.430 274 Q N 2.368 122.111 119.800 -0.094 0.000 2.324 274 Q HA 0.313 4.653 4.340 -0.000 0.000 0.257 274 Q C 0.947 176.925 176.000 -0.037 0.000 1.080 274 Q CA 0.190 55.953 55.803 -0.067 0.000 0.907 274 Q CB 0.610 29.321 28.738 -0.046 0.000 1.274 274 Q HN 0.886 nan 8.270 nan 0.000 0.434 275 K N 2.620 123.001 120.400 -0.032 0.000 2.097 275 K HA -0.306 4.014 4.320 -0.000 0.000 0.223 275 K C -0.082 176.531 176.600 0.022 0.000 1.049 275 K CA 2.369 58.660 56.287 0.008 0.000 0.956 275 K CB 0.021 32.523 32.500 0.002 0.000 0.746 275 K HN 0.895 nan 8.250 nan 0.000 0.461 276 D N -1.183 119.211 120.400 -0.011 0.000 2.894 276 D HA 0.140 4.780 4.640 -0.000 0.000 0.273 276 D C -0.675 175.594 176.300 -0.050 0.000 1.328 276 D CA -0.243 53.735 54.000 -0.038 0.000 0.845 276 D CB 0.778 41.551 40.800 -0.045 0.000 1.072 276 D HN 0.294 nan 8.370 nan 0.000 0.484 277 D N -0.461 119.918 120.400 -0.036 0.000 2.881 277 D HA 0.178 4.818 4.640 -0.000 0.000 0.325 277 D C -1.305 174.975 176.300 -0.033 0.000 1.621 277 D CA -0.338 53.635 54.000 -0.046 0.000 0.785 277 D CB 0.225 41.003 40.800 -0.038 0.000 1.233 277 D HN 0.157 nan 8.370 nan 0.000 0.447 278 I N 1.556 122.128 120.570 0.003 0.000 2.730 278 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 278 I C -1.584 174.619 176.117 0.144 0.000 1.089 278 I CA -0.446 60.883 61.300 0.047 0.000 1.041 278 I CB 1.712 39.748 38.000 0.060 0.000 1.235 278 I HN 0.122 nan 8.210 nan 0.000 0.423 279 Q N 6.373 126.226 119.800 0.087 0.000 2.418 279 Q HA 0.651 4.991 4.340 -0.000 0.000 0.282 279 Q C -1.799 174.245 176.000 0.072 0.000 1.044 279 Q CA -0.895 54.984 55.803 0.126 0.000 0.813 279 Q CB 2.222 30.848 28.738 -0.187 0.000 1.428 279 Q HN 0.552 nan 8.270 nan 0.000 0.402 280 I N 1.722 122.368 120.570 0.126 0.000 2.315 280 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 280 I C -0.177 176.102 176.117 0.270 0.000 1.006 280 I CA -0.593 60.691 61.300 -0.027 0.000 1.265 280 I CB 1.145 38.906 38.000 -0.398 0.000 1.387 280 I HN 0.501 nan 8.210 nan 0.000 0.475 281 R N 6.346 126.973 120.500 0.212 0.000 2.437 281 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 281 R C -1.738 174.639 176.300 0.128 0.000 0.955 281 R CA -0.567 55.757 56.100 0.373 0.000 0.851 281 R CB 1.272 31.831 30.300 0.431 0.000 1.161 281 R HN 0.337 nan 8.270 nan 0.000 0.446 282 F N 5.123 125.071 119.950 -0.002 0.000 2.436 282 F HA 0.400 4.927 4.527 -0.000 0.000 0.340 282 F C -0.350 175.405 175.800 -0.074 0.000 1.113 282 F CA -0.296 57.677 58.000 -0.046 0.000 1.022 282 F CB 1.236 40.227 39.000 -0.014 0.000 1.128 282 F HN 0.441 nan 8.300 nan 0.000 0.466 283 Y N 0.056 120.499 120.300 0.239 0.000 2.625 283 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 283 Y C -1.357 174.815 175.900 0.453 0.000 1.123 283 Y CA -1.651 56.568 58.100 0.199 0.000 1.046 283 Y CB 1.505 40.020 38.460 0.091 0.000 1.299 283 Y HN 0.607 nan 8.280 nan 0.000 0.464 284 E N 0.809 121.438 120.200 0.716 0.000 2.390 284 E HA 0.280 4.630 4.350 -0.000 0.000 0.277 284 E C -1.822 175.074 176.600 0.494 0.000 0.939 284 E CA -0.850 55.927 56.400 0.628 0.000 0.769 284 E CB 2.195 32.283 29.700 0.646 0.000 1.251 284 E HN 0.715 nan 8.360 nan 0.000 0.450 285 E N 2.464 122.905 120.200 0.402 0.000 2.174 285 E HA 0.199 4.549 4.350 -0.000 0.000 0.282 285 E C -1.231 175.500 176.600 0.219 0.000 0.992 285 E CA -0.215 56.350 56.400 0.275 0.000 0.803 285 E CB 1.259 31.105 29.700 0.244 0.000 1.090 285 E HN 0.480 nan 8.360 nan 0.000 0.396 286 E N 3.112 123.417 120.200 0.174 0.000 2.179 286 E HA 0.102 4.452 4.350 -0.000 0.000 0.275 286 E C 0.469 177.126 176.600 0.096 0.000 0.945 286 E CA -0.457 56.022 56.400 0.130 0.000 0.792 286 E CB 1.735 31.505 29.700 0.116 0.000 1.125 286 E HN 0.575 nan 8.360 nan 0.000 0.397 287 E N 2.272 122.519 120.200 0.079 0.000 2.233 287 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 287 E C 0.276 176.906 176.600 0.050 0.000 1.004 287 E CA 1.126 57.562 56.400 0.061 0.000 0.819 287 E CB 0.143 29.872 29.700 0.050 0.000 0.738 287 E HN 0.297 nan 8.360 nan 0.000 0.478 288 N N -1.296 117.433 118.700 0.049 0.000 2.757 288 N HA 0.229 4.969 4.740 -0.000 0.000 0.296 288 N C -0.339 175.197 175.510 0.045 0.000 1.874 288 N CA 0.446 53.520 53.050 0.039 0.000 0.885 288 N CB 1.004 39.509 38.487 0.029 0.000 1.242 288 N HN 0.185 nan 8.380 nan 0.000 0.488 289 G N -0.397 108.435 108.800 0.053 0.000 3.957 289 G HA2 0.160 4.120 3.960 -0.000 0.000 0.131 289 G HA3 0.160 4.120 3.960 -0.000 0.000 0.131 289 G C 0.466 175.409 174.900 0.071 0.000 2.236 289 G CA 0.064 45.199 45.100 0.058 0.000 1.096 289 G HN 1.001 nan 8.290 nan 0.000 0.322 290 G N -0.358 108.504 108.800 0.103 0.000 2.204 290 G HA2 0.050 4.010 3.960 -0.000 0.000 0.244 290 G HA3 0.050 4.010 3.960 -0.000 0.000 0.244 290 G C 0.793 175.767 174.900 0.124 0.000 1.062 290 G CA 1.030 46.206 45.100 0.127 0.000 0.798 290 G HN 1.506 nan 8.290 nan 0.000 0.496 291 V N -1.404 118.596 119.914 0.143 0.000 2.804 291 V HA 0.458 4.578 4.120 -0.000 0.000 0.218 291 V C 1.645 177.838 176.094 0.166 0.000 1.159 291 V CA 0.689 63.060 62.300 0.120 0.000 1.223 291 V CB -1.053 30.827 31.823 0.094 0.000 0.917 291 V HN 0.807 nan 8.190 nan 0.000 0.510 292 W N 3.729 125.054 121.300 0.040 0.000 2.381 292 W HA -0.195 4.465 4.660 -0.000 0.000 0.345 292 W C 0.273 176.846 176.519 0.091 0.000 0.716 292 W CA 1.125 58.490 57.345 0.033 0.000 0.666 292 W CB -0.486 28.982 29.460 0.013 0.000 0.993 292 W HN 0.606 nan 8.180 nan 0.000 0.539 293 E N 5.418 125.114 120.200 -0.839 0.000 2.244 293 E HA 0.659 5.009 4.350 -0.000 0.000 0.260 293 E C 0.141 176.030 176.600 -1.184 0.000 0.884 293 E CA -0.941 54.965 56.400 -0.824 0.000 0.777 293 E CB 1.413 30.834 29.700 -0.465 0.000 1.197 293 E HN 0.424 nan 8.360 nan 0.000 0.416 294 G N 2.347 110.470 108.800 -1.128 0.000 2.441 294 G HA2 0.603 4.563 3.960 -0.000 0.000 0.334 294 G HA3 0.603 4.563 3.960 -0.000 0.000 0.334 294 G C -1.299 173.365 174.900 -0.393 0.000 1.161 294 G CA -0.622 44.031 45.100 -0.744 0.000 0.935 294 G HN 0.343 nan 8.290 nan 0.000 0.488 295 F N 0.161 120.125 119.950 0.024 0.000 2.493 295 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 295 F C 0.861 176.777 175.800 0.192 0.000 1.126 295 F CA -1.257 56.823 58.000 0.133 0.000 0.937 295 F CB 1.996 41.035 39.000 0.065 0.000 1.146 295 F HN 0.622 nan 8.300 nan 0.000 0.442 296 G N 1.890 111.033 108.800 0.572 0.000 2.442 296 G HA2 0.210 4.170 3.960 -0.000 0.000 0.249 296 G HA3 0.210 4.170 3.960 -0.000 0.000 0.249 296 G C -0.689 174.527 174.900 0.527 0.000 1.263 296 G CA -0.441 45.041 45.100 0.638 0.000 0.846 296 G HN 0.528 nan 8.290 nan 0.000 0.555 297 D N 1.170 121.816 120.400 0.411 0.000 2.317 297 D HA 0.416 5.056 4.640 -0.000 0.000 0.234 297 D C -0.666 175.843 176.300 0.348 0.000 1.112 297 D CA 0.269 54.423 54.000 0.257 0.000 0.840 297 D CB 1.342 42.226 40.800 0.141 0.000 1.078 297 D HN 0.304 nan 8.370 nan 0.000 0.486 298 F N -0.468 119.530 119.950 0.080 0.000 2.630 298 F HA 0.315 4.842 4.527 -0.000 0.000 0.325 298 F C -0.186 175.623 175.800 0.015 0.000 1.184 298 F CA -1.302 56.734 58.000 0.061 0.000 1.011 298 F CB 0.281 39.329 39.000 0.080 0.000 1.268 298 F HN 0.028 nan 8.300 nan 0.000 0.480 299 S N 2.906 118.613 115.700 0.011 0.000 2.572 299 S HA 0.250 4.720 4.470 -0.000 0.000 0.279 299 S C -1.731 172.876 174.600 0.012 0.000 1.341 299 S CA -0.818 57.343 58.200 -0.066 0.000 1.043 299 S CB 0.718 63.913 63.200 -0.009 0.000 0.887 299 S HN 0.701 nan 8.310 nan 0.000 0.516 300 P HA -0.084 nan 4.420 nan 0.000 0.229 300 P C 0.880 178.232 177.300 0.086 0.000 1.150 300 P CA 0.918 64.046 63.100 0.046 0.000 0.765 300 P CB -0.528 31.162 31.700 -0.017 0.000 0.783 301 T N -0.746 113.849 114.554 0.068 0.000 2.942 301 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 301 T C 1.257 176.004 174.700 0.079 0.000 1.062 301 T CA 1.120 63.256 62.100 0.060 0.000 1.139 301 T CB -0.553 68.337 68.868 0.038 0.000 0.883 301 T HN 0.145 nan 8.240 nan 0.000 0.468 302 D N 1.191 121.662 120.400 0.119 0.000 2.310 302 D HA 0.016 4.656 4.640 -0.000 0.000 0.212 302 D C 0.495 176.851 176.300 0.094 0.000 0.965 302 D CA 0.272 54.336 54.000 0.106 0.000 0.879 302 D CB -0.242 40.657 40.800 0.164 0.000 0.921 302 D HN 0.211 nan 8.370 nan 0.000 0.510 303 V N 2.048 122.046 119.914 0.140 0.000 2.364 303 V HA -0.052 4.068 4.120 -0.000 0.000 0.252 303 V C 0.439 176.613 176.094 0.134 0.000 1.075 303 V CA -0.154 62.202 62.300 0.093 0.000 1.033 303 V CB -0.556 31.329 31.823 0.103 0.000 1.116 303 V HN 0.210 nan 8.190 nan 0.000 0.488 304 H N 6.965 126.044 119.070 0.016 0.000 2.929 304 H HA 0.129 4.685 4.556 -0.000 0.000 0.317 304 H C 0.675 176.041 175.328 0.064 0.000 1.031 304 H CA -0.827 55.251 56.048 0.048 0.000 1.466 304 H CB 0.236 30.040 29.762 0.071 0.000 1.482 304 H HN 0.578 nan 8.280 nan 0.000 0.561 305 R N 4.754 125.343 120.500 0.149 0.000 2.841 305 R HA -0.314 4.026 4.340 -0.000 0.000 0.224 305 R C 0.298 176.571 176.300 -0.045 0.000 0.809 305 R CA 1.169 57.283 56.100 0.023 0.000 0.547 305 R CB -1.469 28.803 30.300 -0.046 0.000 1.099 305 R HN 0.913 nan 8.270 nan 0.000 0.503 306 Q N -2.776 116.942 119.800 -0.137 0.000 2.393 306 Q HA -0.256 4.084 4.340 -0.000 0.000 0.235 306 Q C -0.067 175.521 176.000 -0.687 0.000 0.823 306 Q CA 1.752 57.317 55.803 -0.396 0.000 1.284 306 Q CB -0.975 27.440 28.738 -0.539 0.000 1.669 306 Q HN 0.563 nan 8.270 nan 0.000 0.597 307 F N -1.968 117.956 119.950 -0.043 0.000 2.856 307 F HA 0.512 5.039 4.527 -0.000 0.000 0.338 307 F C 0.572 176.354 175.800 -0.030 0.000 1.100 307 F CA 0.284 58.257 58.000 -0.044 0.000 1.150 307 F CB 1.215 40.179 39.000 -0.059 0.000 1.101 307 F HN 0.091 nan 8.300 nan 0.000 0.548 308 A N 0.682 123.571 122.820 0.116 0.000 2.539 308 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 308 A C -1.232 176.353 177.584 0.001 0.000 1.073 308 A CA -0.473 51.621 52.037 0.095 0.000 0.700 308 A CB 1.543 20.652 19.000 0.181 0.000 1.296 308 A HN 0.096 nan 8.150 nan 0.000 0.405 309 I N 1.337 121.858 120.570 -0.082 0.000 2.571 309 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 309 I C -1.139 174.865 176.117 -0.188 0.000 1.115 309 I CA -0.838 60.323 61.300 -0.231 0.000 1.045 309 I CB 2.289 39.971 38.000 -0.530 0.000 1.238 309 I HN 0.322 nan 8.210 nan 0.000 0.424 310 V N 6.986 126.781 119.914 -0.200 0.000 2.370 310 V HA 0.534 4.654 4.120 -0.000 0.000 0.283 310 V C -0.478 175.654 176.094 0.063 0.000 1.023 310 V CA -0.435 61.714 62.300 -0.253 0.000 0.857 310 V CB 1.054 32.621 31.823 -0.426 0.000 0.985 310 V HN 0.594 nan 8.190 nan 0.000 0.443 311 F N 2.868 122.733 119.950 -0.142 0.000 2.650 311 F HA 0.777 5.304 4.527 -0.000 0.000 0.320 311 F C -0.650 175.185 175.800 0.058 0.000 1.091 311 F CA -1.279 56.729 58.000 0.013 0.000 0.962 311 F CB 1.795 40.802 39.000 0.012 0.000 1.363 311 F HN 0.125 nan 8.300 nan 0.000 0.482 312 K N 1.445 121.898 120.400 0.088 0.000 2.156 312 K HA 0.389 4.709 4.320 -0.000 0.000 0.254 312 K C -0.726 175.854 176.600 -0.033 0.000 0.950 312 K CA -0.739 55.511 56.287 -0.061 0.000 0.849 312 K CB 2.126 34.648 32.500 0.037 0.000 1.100 312 K HN 0.870 nan 8.250 nan 0.000 0.434 313 T N 0.478 114.939 114.554 -0.156 0.000 2.907 313 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 313 T C -2.418 172.232 174.700 -0.083 0.000 1.017 313 T CA -1.722 60.269 62.100 -0.183 0.000 1.118 313 T CB 0.776 69.511 68.868 -0.222 0.000 0.948 313 T HN 0.193 nan 8.240 nan 0.000 0.531 314 P HA 0.316 nan 4.420 nan 0.000 0.276 314 P C -0.302 177.034 177.300 0.060 0.000 1.244 314 P CA -0.865 62.222 63.100 -0.021 0.000 0.801 314 P CB 0.562 32.218 31.700 -0.074 0.000 1.006 315 K N 1.585 122.040 120.400 0.090 0.000 2.326 315 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 315 K C -0.425 176.261 176.600 0.143 0.000 1.018 315 K CA -0.226 56.097 56.287 0.061 0.000 0.962 315 K CB 0.056 32.580 32.500 0.039 0.000 0.953 315 K HN 0.362 nan 8.250 nan 0.000 0.475 316 Y N 3.522 123.584 120.300 -0.396 0.000 2.326 316 Y HA 0.052 4.602 4.550 -0.000 0.000 0.324 316 Y C 1.182 176.580 175.900 -0.837 0.000 1.291 316 Y CA -0.445 57.088 58.100 -0.946 0.000 1.348 316 Y CB 0.965 38.513 38.460 -1.520 0.000 1.294 316 Y HN 0.723 nan 8.280 nan 0.000 0.525 317 K N 0.717 119.640 120.400 -2.462 0.000 1.965 317 K HA -0.136 4.184 4.320 -0.000 0.000 0.218 317 K C -0.414 175.581 176.600 -1.009 0.000 1.048 317 K CA 1.886 57.212 56.287 -1.603 0.000 0.960 317 K CB -0.485 30.977 32.500 -1.729 0.000 0.732 317 K HN 0.542 nan 8.250 nan 0.000 0.444 318 D N 1.813 121.535 120.400 -1.131 0.000 2.468 318 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 318 D C 0.479 176.642 176.300 -0.228 0.000 1.155 318 D CA -0.070 53.647 54.000 -0.472 0.000 0.924 318 D CB 1.591 42.213 40.800 -0.297 0.000 1.029 318 D HN 0.013 nan 8.370 nan 0.000 0.515 319 V N 2.457 122.254 119.914 -0.194 0.000 3.444 319 V HA -0.188 3.932 4.120 -0.000 0.000 0.271 319 V C 1.470 177.530 176.094 -0.057 0.000 1.188 319 V CA 0.918 63.159 62.300 -0.099 0.000 1.168 319 V CB -0.926 30.840 31.823 -0.095 0.000 0.810 319 V HN 0.447 nan 8.190 nan 0.000 0.500 320 N N 0.682 119.342 118.700 -0.066 0.000 2.270 320 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 320 N C 0.548 176.046 175.510 -0.020 0.000 1.117 320 N CA -0.256 52.770 53.050 -0.041 0.000 0.845 320 N CB -0.526 37.930 38.487 -0.051 0.000 0.980 320 N HN 0.624 nan 8.380 nan 0.000 0.486 321 I N -1.918 118.648 120.570 -0.006 0.000 2.813 321 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 321 I C 0.887 177.017 176.117 0.022 0.000 1.196 321 I CA -0.168 61.144 61.300 0.020 0.000 1.421 321 I CB 0.813 38.846 38.000 0.056 0.000 1.365 321 I HN 0.108 nan 8.210 nan 0.000 0.591 322 T N 0.408 114.975 114.554 0.022 0.000 2.955 322 T HA 0.290 4.640 4.350 -0.000 0.000 0.251 322 T C 0.540 175.257 174.700 0.028 0.000 1.002 322 T CA -0.228 61.885 62.100 0.023 0.000 0.970 322 T CB 0.200 69.076 68.868 0.014 0.000 1.091 322 T HN 0.548 nan 8.240 nan 0.000 0.495 323 K N 3.273 123.689 120.400 0.027 0.000 2.244 323 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 323 K C -2.837 173.781 176.600 0.030 0.000 0.951 323 K CA -2.702 53.600 56.287 0.025 0.000 0.826 323 K CB 1.594 34.104 32.500 0.016 0.000 1.108 323 K HN 0.184 nan 8.250 nan 0.000 0.433 324 P HA 0.097 nan 4.420 nan 0.000 0.269 324 P C -0.933 176.361 177.300 -0.009 0.000 1.215 324 P CA -0.300 62.821 63.100 0.035 0.000 0.780 324 P CB 0.747 32.492 31.700 0.074 0.000 0.898 325 A N 1.864 124.647 122.820 -0.061 0.000 2.355 325 A HA 0.513 4.833 4.320 -0.000 0.000 0.317 325 A C -0.080 177.443 177.584 -0.102 0.000 1.094 325 A CA -0.592 51.392 52.037 -0.090 0.000 0.764 325 A CB 0.905 19.820 19.000 -0.141 0.000 1.230 325 A HN 0.421 nan 8.150 nan 0.000 0.448 326 S N 0.904 116.554 115.700 -0.082 0.000 2.439 326 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 326 S C -0.006 174.519 174.600 -0.125 0.000 1.170 326 S CA -0.314 57.810 58.200 -0.128 0.000 1.054 326 S CB 0.720 63.822 63.200 -0.162 0.000 0.956 326 S HN 0.791 nan 8.310 nan 0.000 0.490 327 V N 3.823 123.696 119.914 -0.068 0.000 3.229 327 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 327 V C -1.328 174.644 176.094 -0.202 0.000 1.206 327 V CA -0.803 61.526 62.300 0.049 0.000 1.051 327 V CB 1.776 33.879 31.823 0.466 0.000 1.183 327 V HN 0.723 nan 8.190 nan 0.000 0.466 328 F N 0.314 120.208 119.950 -0.093 0.000 2.575 328 F HA 0.774 5.301 4.527 -0.000 0.000 0.330 328 F C -0.020 175.462 175.800 -0.531 0.000 1.056 328 F CA -0.485 57.276 58.000 -0.399 0.000 0.964 328 F CB 2.105 40.556 39.000 -0.914 0.000 1.258 328 F HN 0.188 nan 8.300 nan 0.000 0.484 329 V N 1.187 120.960 119.914 -0.234 0.000 2.823 329 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 329 V C -1.021 174.945 176.094 -0.214 0.000 1.072 329 V CA -0.764 61.220 62.300 -0.527 0.000 0.937 329 V CB 1.925 33.404 31.823 -0.574 0.000 1.013 329 V HN 0.722 nan 8.190 nan 0.000 0.430 330 Q N 1.991 121.689 119.800 -0.170 0.000 2.403 330 Q HA 0.519 4.859 4.340 -0.000 0.000 0.267 330 Q C -2.017 173.961 176.000 -0.038 0.000 0.991 330 Q CA -0.627 55.166 55.803 -0.017 0.000 0.906 330 Q CB 2.484 31.325 28.738 0.171 0.000 1.422 330 Q HN 0.710 nan 8.270 nan 0.000 0.400 331 L N 2.990 124.186 121.223 -0.046 0.000 2.331 331 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 331 L C -0.062 176.797 176.870 -0.020 0.000 1.106 331 L CA -0.164 54.641 54.840 -0.058 0.000 0.824 331 L CB 0.855 42.872 42.059 -0.070 0.000 1.142 331 L HN 0.429 nan 8.230 nan 0.000 0.443 332 R N 3.584 124.077 120.500 -0.012 0.000 2.621 332 R HA 0.366 4.706 4.340 -0.000 0.000 0.284 332 R C -1.097 175.186 176.300 -0.029 0.000 0.998 332 R CA -0.894 55.201 56.100 -0.008 0.000 0.895 332 R CB 1.958 32.276 30.300 0.030 0.000 1.195 332 R HN 0.600 nan 8.270 nan 0.000 0.450 333 R N 3.058 123.536 120.500 -0.038 0.000 2.202 333 R HA 0.075 4.415 4.340 -0.000 0.000 0.334 333 R C 0.812 177.081 176.300 -0.052 0.000 1.036 333 R CA -0.300 55.772 56.100 -0.045 0.000 0.878 333 R CB 0.896 31.167 30.300 -0.048 0.000 1.067 333 R HN 0.457 nan 8.270 nan 0.000 0.457 334 K N 2.129 122.490 120.400 -0.066 0.000 2.173 334 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 334 K C 0.651 177.218 176.600 -0.056 0.000 1.046 334 K CA 1.923 58.163 56.287 -0.079 0.000 0.929 334 K CB -0.047 32.392 32.500 -0.101 0.000 0.720 334 K HN 0.601 nan 8.250 nan 0.000 0.453 335 S N 1.328 117.001 115.700 -0.045 0.000 2.404 335 S HA -0.147 4.323 4.470 -0.000 0.000 0.191 335 S C 1.302 175.882 174.600 -0.033 0.000 1.254 335 S CA 1.282 59.463 58.200 -0.032 0.000 1.821 335 S CB -0.794 62.393 63.200 -0.022 0.000 0.822 335 S HN 0.660 nan 8.310 nan 0.000 0.370 336 D N 1.387 121.764 120.400 -0.038 0.000 2.311 336 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 336 D C 0.616 176.886 176.300 -0.051 0.000 0.972 336 D CA 0.444 54.414 54.000 -0.050 0.000 0.887 336 D CB -0.662 40.087 40.800 -0.085 0.000 0.915 336 D HN 0.353 nan 8.370 nan 0.000 0.497 337 L N -1.265 119.929 121.223 -0.047 0.000 4.089 337 L HA -0.178 4.162 4.340 -0.000 0.000 0.408 337 L C -0.191 176.651 176.870 -0.046 0.000 1.184 337 L CA 0.509 55.325 54.840 -0.041 0.000 0.947 337 L CB -1.838 40.202 42.059 -0.033 0.000 2.066 337 L HN 0.008 nan 8.230 nan 0.000 0.851 338 E N 0.790 120.956 120.200 -0.057 0.000 2.404 338 E HA 0.574 4.924 4.350 -0.000 0.000 0.261 338 E C 0.808 177.381 176.600 -0.045 0.000 1.074 338 E CA 0.697 57.060 56.400 -0.061 0.000 0.917 338 E CB 0.728 30.381 29.700 -0.078 0.000 0.965 338 E HN 0.344 nan 8.360 nan 0.000 0.433 339 T N -2.199 112.330 114.554 -0.041 0.000 2.903 339 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 339 T C 0.136 174.821 174.700 -0.024 0.000 1.093 339 T CA -0.970 61.114 62.100 -0.027 0.000 1.002 339 T CB 1.332 70.187 68.868 -0.020 0.000 1.127 339 T HN 0.332 nan 8.240 nan 0.000 0.488 340 S N 0.663 116.354 115.700 -0.015 0.000 2.634 340 S HA 0.463 4.933 4.470 -0.000 0.000 0.261 340 S C 0.111 174.707 174.600 -0.008 0.000 1.271 340 S CA -0.667 57.526 58.200 -0.012 0.000 0.985 340 S CB 0.328 63.520 63.200 -0.014 0.000 0.968 340 S HN 0.894 nan 8.310 nan 0.000 0.568 341 E N 2.235 122.433 120.200 -0.005 0.000 2.384 341 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 341 E C -2.191 174.408 176.600 -0.001 0.000 1.012 341 E CA -1.844 54.551 56.400 -0.008 0.000 0.901 341 E CB 0.354 30.056 29.700 0.004 0.000 0.967 341 E HN 0.468 nan 8.360 nan 0.000 0.435 342 P HA 0.088 nan 4.420 nan 0.000 0.275 342 P C -0.999 176.365 177.300 0.106 0.000 1.227 342 P CA -0.105 62.985 63.100 -0.017 0.000 0.781 342 P CB 0.739 32.292 31.700 -0.245 0.000 0.906 343 K N 3.730 124.232 120.400 0.169 0.000 2.221 343 K HA 0.433 4.753 4.320 -0.000 0.000 0.258 343 K C -2.267 174.484 176.600 0.252 0.000 0.944 343 K CA -2.270 54.133 56.287 0.194 0.000 0.823 343 K CB 1.739 34.297 32.500 0.095 0.000 1.113 343 K HN 0.385 nan 8.250 nan 0.000 0.431 344 P HA 0.148 nan 4.420 nan 0.000 0.269 344 P C -0.867 176.434 177.300 0.002 0.000 1.215 344 P CA -0.100 62.945 63.100 -0.093 0.000 0.780 344 P CB 0.485 32.099 31.700 -0.144 0.000 0.898 345 F N 2.388 122.208 119.950 -0.218 0.000 2.588 345 F HA 0.368 4.895 4.527 -0.000 0.000 0.314 345 F C -1.552 174.124 175.800 -0.207 0.000 1.134 345 F CA -1.066 56.841 58.000 -0.155 0.000 0.961 345 F CB 1.594 40.544 39.000 -0.083 0.000 1.239 345 F HN 0.102 nan 8.300 nan 0.000 0.448 346 L N 7.539 128.355 121.223 -0.678 0.000 2.298 346 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 346 L C -1.728 174.911 176.870 -0.384 0.000 1.013 346 L CA -0.390 54.220 54.840 -0.383 0.000 0.824 346 L CB 0.753 42.660 42.059 -0.252 0.000 1.221 346 L HN 0.681 nan 8.230 nan 0.000 0.418 347 Y N 5.719 125.914 120.300 -0.175 0.000 2.313 347 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 347 Y C -0.127 175.657 175.900 -0.194 0.000 1.071 347 Y CA -0.331 57.623 58.100 -0.243 0.000 1.169 347 Y CB 1.145 39.362 38.460 -0.406 0.000 1.192 347 Y HN 0.578 nan 8.280 nan 0.000 0.487 348 Y N 3.201 123.550 120.300 0.082 0.000 2.570 348 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 348 Y C -3.007 172.923 175.900 0.049 0.000 1.014 348 Y CA -3.738 54.377 58.100 0.024 0.000 1.063 348 Y CB 0.761 39.212 38.460 -0.016 0.000 1.272 348 Y HN 0.284 nan 8.280 nan 0.000 0.477 349 P HA 0.089 nan 4.420 nan 0.000 0.274 349 P C -0.687 176.702 177.300 0.148 0.000 1.260 349 P CA -0.074 63.090 63.100 0.107 0.000 0.793 349 P CB 1.429 33.179 31.700 0.083 0.000 1.048 350 E N 0.000 120.249 120.200 0.081 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 56.448 56.400 0.080 0.000 0.976 350 E CB 0.000 29.726 29.700 0.043 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440