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 1fsn_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQS HLHMGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.351 175.328 0.038 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 5 W N 4.087 125.482 121.300 0.158 0.000 2.148 5 W HA 0.519 8.887 4.660 6.180 0.000 0.347 5 W C -0.446 176.139 176.519 0.110 0.000 1.288 5 W CA 0.571 57.970 57.345 0.089 0.000 1.252 5 W CB -0.059 29.290 29.460 -0.186 0.000 1.156 5 W HN 0.739 nan 8.180 nan 0.000 0.580 6 G N 1.562 110.551 108.800 0.314 0.000 2.677 6 G HA2 0.399 8.075 3.960 6.194 0.000 0.283 6 G HA3 0.399 8.075 3.960 6.194 0.000 0.283 6 G C -1.780 173.109 174.900 -0.017 0.000 1.221 6 G CA -0.717 44.371 45.100 -0.021 0.000 0.851 6 G HN 0.476 nan 8.290 nan 0.000 0.504 7 Y N 0.648 120.979 120.300 0.053 0.000 2.675 7 Y HA 0.452 8.714 4.550 6.185 0.000 0.248 7 Y C 1.508 177.380 175.900 -0.047 0.000 1.161 7 Y CA -0.156 57.974 58.100 0.051 0.000 1.203 7 Y CB 1.071 39.563 38.460 0.052 0.000 1.262 7 Y HN 0.661 nan 8.280 nan 0.000 0.544 8 G N 0.142 108.963 108.800 0.034 0.000 2.557 8 G HA2 0.111 7.787 3.960 6.194 0.000 0.292 8 G HA3 0.111 7.787 3.960 6.194 0.000 0.292 8 G C 0.841 175.732 174.900 -0.014 0.000 1.237 8 G CA -0.411 44.695 45.100 0.011 0.000 0.978 8 G HN 0.192 nan 8.290 nan 0.000 0.498 9 K N -1.211 119.136 120.400 -0.088 0.000 2.063 9 K HA -0.147 7.889 4.320 6.194 0.000 0.208 9 K C 1.962 178.442 176.600 -0.199 0.000 1.048 9 K CA 1.700 57.867 56.287 -0.201 0.000 0.928 9 K CB -0.162 32.098 32.500 -0.400 0.000 0.713 9 K HN 0.664 nan 8.250 nan 0.000 0.442 10 H N -1.098 117.967 119.070 -0.009 0.000 2.548 10 H HA 0.065 8.337 4.556 6.194 0.000 0.265 10 H C 0.375 175.421 175.328 -0.470 0.000 0.969 10 H CA 0.761 56.692 56.048 -0.194 0.000 1.155 10 H CB 0.296 29.984 29.762 -0.122 0.000 1.394 10 H HN 0.411 nan 8.280 nan 0.000 0.570 11 N N -0.792 117.850 118.700 -0.096 0.000 2.081 11 N HA 0.079 8.535 4.740 6.194 0.000 0.230 11 N C 0.698 176.373 175.510 0.275 0.000 1.351 11 N CA 0.242 53.308 53.050 0.026 0.000 0.840 11 N CB -0.150 38.390 38.487 0.088 0.000 1.189 11 N HN 0.152 nan 8.380 nan 0.000 0.503 12 G N 1.405 110.314 108.800 0.182 0.000 2.570 12 G HA2 0.281 7.958 3.960 6.194 0.000 0.276 12 G HA3 0.281 7.958 3.960 6.194 0.000 0.276 12 G C -1.430 173.162 174.900 -0.514 0.000 1.346 12 G CA -0.982 44.112 45.100 -0.009 0.000 1.034 12 G HN -0.064 nan 8.290 nan 0.000 0.512 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.244 178.086 177.300 -0.762 0.000 1.146 13 P CA 1.559 63.635 63.100 -1.706 0.000 0.820 13 P CB 0.079 31.095 31.700 -1.140 0.000 0.778 14 E N -2.231 117.717 120.200 -0.420 0.000 2.347 14 E HA -0.153 7.913 4.350 6.194 0.000 0.196 14 E C 1.617 178.106 176.600 -0.184 0.000 1.008 14 E CA 0.974 57.203 56.400 -0.284 0.000 0.852 14 E CB -0.874 28.642 29.700 -0.308 0.000 0.783 14 E HN 0.508 nan 8.360 nan 0.000 0.505 15 H N -1.555 117.520 119.070 0.008 0.000 2.639 15 H HA 0.063 8.334 4.556 6.192 0.000 0.267 15 H C 0.826 176.336 175.328 0.304 0.000 0.958 15 H CA 0.221 56.375 56.048 0.175 0.000 1.221 15 H CB 0.073 29.933 29.762 0.163 0.000 1.446 15 H HN 0.220 nan 8.280 nan 0.000 0.512 16 W N 2.049 123.484 121.300 0.224 0.000 2.308 16 W HA -0.204 8.163 4.660 6.178 0.000 0.301 16 W C 2.524 179.159 176.519 0.194 0.000 1.220 16 W CA 1.560 59.020 57.345 0.191 0.000 1.240 16 W CB -1.417 28.082 29.460 0.065 0.000 1.142 16 W HN 0.586 nan 8.180 nan 0.000 0.521 17 H N -0.733 118.509 119.070 0.286 0.000 2.426 17 H HA -0.100 8.171 4.556 6.192 0.000 0.298 17 H C 1.989 177.386 175.328 0.115 0.000 1.107 17 H CA 2.068 58.219 56.048 0.171 0.000 1.298 17 H CB -0.677 29.138 29.762 0.088 0.000 1.377 17 H HN 0.051 nan 8.280 nan 0.000 0.519 18 K N 0.139 120.187 120.400 -0.587 0.000 2.032 18 K HA -0.146 7.890 4.320 6.194 0.000 0.209 18 K C 1.605 178.064 176.600 -0.235 0.000 1.048 18 K CA 1.758 57.779 56.287 -0.444 0.000 0.927 18 K CB 0.008 32.306 32.500 -0.336 0.000 0.712 18 K HN 0.481 nan 8.250 nan 0.000 0.441 19 D N -0.909 119.355 120.400 -0.226 0.000 2.305 19 D HA 0.007 8.363 4.640 6.194 0.000 0.206 19 D C -0.256 175.567 176.300 -0.795 0.000 0.974 19 D CA 0.774 54.466 54.000 -0.514 0.000 0.871 19 D CB 0.433 40.840 40.800 -0.655 0.000 0.947 19 D HN 0.045 nan 8.370 nan 0.000 0.516 20 F N -0.068 119.859 119.950 -0.039 0.000 2.686 20 F HA 0.295 8.546 4.527 6.208 0.000 0.365 20 F C -1.917 173.897 175.800 0.023 0.000 1.196 20 F CA -1.953 56.026 58.000 -0.035 0.000 1.198 20 F CB 1.801 40.747 39.000 -0.091 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.211 nan 4.420 nan 0.000 0.221 21 P C 1.838 179.219 177.300 0.135 0.000 1.141 21 P CA 1.166 64.341 63.100 0.125 0.000 0.794 21 P CB 0.299 32.037 31.700 0.064 0.000 0.764 22 I N -0.916 119.734 120.570 0.134 0.000 3.001 22 I HA -0.071 7.815 4.170 6.194 0.000 0.268 22 I C 1.874 178.059 176.117 0.113 0.000 1.267 22 I CA 0.414 61.775 61.300 0.103 0.000 1.472 22 I CB -0.629 37.418 38.000 0.079 0.000 1.089 22 I HN -0.152 nan 8.210 nan 0.000 0.468 23 A N -0.117 122.801 122.820 0.163 0.000 2.131 23 A HA -0.186 7.850 4.320 6.194 0.000 0.220 23 A C 2.005 179.658 177.584 0.114 0.000 1.158 23 A CA 1.385 53.526 52.037 0.174 0.000 0.665 23 A CB -0.466 18.702 19.000 0.280 0.000 0.795 23 A HN 0.477 nan 8.150 nan 0.000 0.460 24 K N -0.231 120.227 120.400 0.096 0.000 2.514 24 K HA 0.221 8.257 4.320 6.194 0.000 0.207 24 K C 0.900 177.527 176.600 0.045 0.000 1.035 24 K CA 0.102 56.417 56.287 0.047 0.000 1.113 24 K CB 0.632 33.149 32.500 0.028 0.000 0.846 24 K HN 0.387 nan 8.250 nan 0.000 0.491 25 G N 0.961 109.796 108.800 0.058 0.000 2.611 25 G HA2 -0.038 7.639 3.960 6.194 0.000 0.273 25 G HA3 -0.038 7.639 3.960 6.194 0.000 0.273 25 G C 0.565 175.495 174.900 0.050 0.000 1.305 25 G CA -0.297 44.835 45.100 0.053 0.000 1.010 25 G HN 0.115 nan 8.290 nan 0.000 0.509 26 E N -0.530 119.701 120.200 0.051 0.000 2.474 26 E HA 0.029 8.095 4.350 6.194 0.000 0.194 26 E C 1.128 177.774 176.600 0.076 0.000 1.041 26 E CA 0.293 56.725 56.400 0.053 0.000 0.874 26 E CB 0.575 30.302 29.700 0.046 0.000 0.914 26 E HN 0.396 nan 8.360 nan 0.000 0.498 27 R N 1.141 121.697 120.500 0.094 0.000 2.834 27 R HA 0.181 8.237 4.340 6.194 0.000 0.362 27 R C -0.120 176.279 176.300 0.166 0.000 1.147 27 R CA -0.203 55.980 56.100 0.139 0.000 1.125 27 R CB 0.739 31.116 30.300 0.129 0.000 1.361 27 R HN -0.053 nan 8.270 nan 0.000 0.598 28 Q N 0.539 120.422 119.800 0.139 0.000 2.299 28 Q HA 0.352 8.408 4.340 6.194 0.000 0.246 28 Q C -0.170 175.929 176.000 0.166 0.000 0.935 28 Q CA 0.197 56.083 55.803 0.138 0.000 0.887 28 Q CB 2.056 30.848 28.738 0.090 0.000 1.223 28 Q HN 0.079 nan 8.270 nan 0.000 0.439 29 S N 2.242 118.037 115.700 0.158 0.000 2.566 29 S HA 0.669 8.856 4.470 6.194 0.000 0.298 29 S C -2.351 172.229 174.600 -0.034 0.000 1.083 29 S CA -1.146 57.097 58.200 0.073 0.000 0.978 29 S CB 2.051 65.331 63.200 0.133 0.000 1.073 29 S HN 0.438 nan 8.310 nan 0.000 0.491 30 P HA 0.530 nan 4.420 nan 0.000 0.282 30 P C -0.962 176.182 177.300 -0.259 0.000 1.287 30 P CA -0.506 62.265 63.100 -0.548 0.000 0.792 30 P CB 0.615 31.775 31.700 -0.899 0.000 1.163 31 V N -3.928 115.843 119.914 -0.238 0.000 3.102 31 V HA 0.587 8.423 4.120 6.194 0.000 0.312 31 V C -0.912 175.116 176.094 -0.110 0.000 1.135 31 V CA -1.117 61.065 62.300 -0.197 0.000 1.022 31 V CB 1.570 33.156 31.823 -0.396 0.000 1.056 31 V HN 0.453 nan 8.190 nan 0.000 0.436 32 D N 1.335 121.663 120.400 -0.121 0.000 2.277 32 D HA 0.424 8.781 4.640 6.194 0.000 0.249 32 D C -0.314 175.885 176.300 -0.170 0.000 1.134 32 D CA -0.166 53.774 54.000 -0.100 0.000 0.863 32 D CB 0.952 41.698 40.800 -0.091 0.000 1.143 32 D HN 0.649 nan 8.370 nan 0.000 0.458 33 I N 3.438 123.884 120.570 -0.207 0.000 2.308 33 I HA 0.112 7.998 4.170 6.194 0.000 0.293 33 I C -0.021 175.886 176.117 -0.351 0.000 1.078 33 I CA -0.380 60.691 61.300 -0.382 0.000 1.292 33 I CB 0.772 38.366 38.000 -0.676 0.000 1.423 33 I HN 0.405 nan 8.210 nan 0.000 0.493 34 D N 4.679 124.928 120.400 -0.252 0.000 2.441 34 D HA 0.042 8.398 4.640 6.194 0.000 0.221 34 D C 1.555 177.778 176.300 -0.128 0.000 1.156 34 D CA -0.260 53.652 54.000 -0.147 0.000 0.896 34 D CB 0.939 41.692 40.800 -0.079 0.000 1.028 34 D HN 0.638 nan 8.370 nan 0.000 0.509 35 T N 0.542 115.034 114.554 -0.104 0.000 2.869 35 T HA -0.276 7.790 4.350 6.194 0.000 0.270 35 T C 1.702 176.448 174.700 0.076 0.000 1.082 35 T CA 1.159 63.262 62.100 0.005 0.000 1.123 35 T CB -0.437 68.504 68.868 0.122 0.000 0.856 35 T HN 0.620 nan 8.240 nan 0.000 0.499 36 H N 1.368 120.422 119.070 -0.027 0.000 2.462 36 H HA -0.035 8.236 4.556 6.193 0.000 0.292 36 H C 2.012 177.330 175.328 -0.017 0.000 1.049 36 H CA 1.611 57.651 56.048 -0.013 0.000 1.334 36 H CB 0.228 29.978 29.762 -0.019 0.000 1.404 36 H HN 0.676 nan 8.280 nan 0.000 0.544 37 T N -2.169 112.316 114.554 -0.115 0.000 2.990 37 T HA 0.407 8.473 4.350 6.194 0.000 0.250 37 T C 0.912 175.554 174.700 -0.098 0.000 1.041 37 T CA 0.161 62.166 62.100 -0.159 0.000 1.010 37 T CB 0.136 68.941 68.868 -0.105 0.000 1.003 37 T HN 0.373 nan 8.240 nan 0.000 0.499 38 A N 1.518 124.295 122.820 -0.073 0.000 2.483 38 A HA 0.505 8.541 4.320 6.194 0.000 0.238 38 A C 0.194 177.775 177.584 -0.005 0.000 1.070 38 A CA -0.101 51.916 52.037 -0.032 0.000 0.770 38 A CB 0.154 19.134 19.000 -0.034 0.000 1.008 38 A HN 0.442 nan 8.150 nan 0.000 0.497 39 K N 1.014 121.422 120.400 0.013 0.000 2.378 39 K HA 0.332 8.368 4.320 6.194 0.000 0.252 39 K C -1.412 175.201 176.600 0.022 0.000 0.931 39 K CA -0.691 55.603 56.287 0.012 0.000 0.794 39 K CB 1.378 33.874 32.500 -0.007 0.000 1.181 39 K HN 0.695 nan 8.250 nan 0.000 0.425 40 Y N 2.772 123.005 120.300 -0.111 0.000 2.620 40 Y HA 0.004 8.270 4.550 6.192 0.000 0.330 40 Y C -0.435 175.413 175.900 -0.088 0.000 1.186 40 Y CA 0.279 58.291 58.100 -0.148 0.000 1.467 40 Y CB 0.524 38.900 38.460 -0.140 0.000 1.262 40 Y HN 0.473 nan 8.280 nan 0.000 0.550 41 D N 8.964 129.003 120.400 -0.602 0.000 2.461 41 D HA 0.266 8.622 4.640 6.194 0.000 0.240 41 D C -1.960 173.851 176.300 -0.815 0.000 1.094 41 D CA -2.335 51.340 54.000 -0.543 0.000 0.868 41 D CB 1.480 42.142 40.800 -0.231 0.000 1.062 41 D HN 0.398 nan 8.370 nan 0.000 0.530 42 P HA -0.103 nan 4.420 nan 0.000 0.226 42 P C 0.945 178.104 177.300 -0.235 0.000 1.153 42 P CA 0.549 63.302 63.100 -0.578 0.000 0.777 42 P CB 0.236 31.747 31.700 -0.314 0.000 0.794 43 S N -1.300 114.281 115.700 -0.197 0.000 2.593 43 S HA 0.070 8.256 4.470 6.194 0.000 0.217 43 S C 0.853 175.415 174.600 -0.064 0.000 0.966 43 S CA -0.324 57.818 58.200 -0.097 0.000 0.914 43 S CB -1.015 62.140 63.200 -0.075 0.000 0.776 43 S HN 0.042 nan 8.310 nan 0.000 0.523 44 L N 2.321 123.496 121.223 -0.081 0.000 2.361 44 L HA 0.322 8.378 4.340 6.194 0.000 0.278 44 L C 0.273 177.155 176.870 0.019 0.000 1.113 44 L CA -0.430 54.406 54.840 -0.008 0.000 0.849 44 L CB 0.598 42.661 42.059 0.007 0.000 1.155 44 L HN 0.082 nan 8.230 nan 0.000 0.452 45 K N 4.727 125.146 120.400 0.033 0.000 2.138 45 K HA 0.279 8.315 4.320 6.194 0.000 0.251 45 K C -2.267 174.367 176.600 0.058 0.000 1.015 45 K CA -1.246 55.059 56.287 0.031 0.000 0.917 45 K CB 0.230 32.738 32.500 0.013 0.000 1.021 45 K HN 0.245 nan 8.250 nan 0.000 0.485 46 P HA -0.074 nan 4.420 nan 0.000 0.265 46 P C -0.550 176.773 177.300 0.038 0.000 1.193 46 P CA 0.019 63.151 63.100 0.053 0.000 0.765 46 P CB 0.406 32.121 31.700 0.025 0.000 0.823 47 L N 2.502 123.765 121.223 0.068 0.000 2.416 47 L HA 0.168 8.224 4.340 6.194 0.000 0.272 47 L C 0.445 177.268 176.870 -0.080 0.000 1.161 47 L CA 0.493 55.317 54.840 -0.027 0.000 0.845 47 L CB 0.589 42.632 42.059 -0.027 0.000 1.119 47 L HN 0.377 nan 8.230 nan 0.000 0.464 48 S N 3.820 119.439 115.700 -0.135 0.000 2.640 48 S HA 0.495 8.682 4.470 6.194 0.000 0.320 48 S C -0.820 173.644 174.600 -0.226 0.000 1.097 48 S CA -0.621 57.492 58.200 -0.144 0.000 1.092 48 S CB 1.065 64.201 63.200 -0.106 0.000 0.988 48 S HN 0.338 nan 8.310 nan 0.000 0.470 49 V N 5.035 124.782 119.914 -0.278 0.000 2.304 49 V HA 0.410 8.246 4.120 6.194 0.000 0.278 49 V C -0.021 175.822 176.094 -0.418 0.000 1.018 49 V CA -0.665 61.342 62.300 -0.487 0.000 0.814 49 V CB 1.075 32.515 31.823 -0.639 0.000 1.021 49 V HN 0.849 nan 8.190 nan 0.000 0.440 50 S N 4.934 120.474 115.700 -0.267 0.000 2.592 50 S HA 0.428 8.614 4.470 6.194 0.000 0.305 50 S C -0.139 174.538 174.600 0.128 0.000 1.118 50 S CA -0.312 57.842 58.200 -0.076 0.000 1.075 50 S CB -0.083 63.101 63.200 -0.027 0.000 1.107 50 S HN 0.635 nan 8.310 nan 0.000 0.503 51 Y N 1.302 121.586 120.300 -0.027 0.000 2.696 51 Y HA 0.154 8.414 4.550 6.183 0.000 0.260 51 Y C 1.065 176.960 175.900 -0.009 0.000 1.165 51 Y CA -1.795 56.291 58.100 -0.023 0.000 1.189 51 Y CB -0.828 37.619 38.460 -0.021 0.000 1.180 51 Y HN 0.535 nan 8.280 nan 0.000 0.538 52 D N -0.980 119.500 120.400 0.133 0.000 2.144 52 D HA -0.142 8.214 4.640 6.194 0.000 0.199 52 D C 0.387 176.727 176.300 0.067 0.000 0.984 52 D CA 1.057 55.105 54.000 0.080 0.000 0.834 52 D CB -0.082 40.746 40.800 0.046 0.000 0.955 52 D HN -0.027 nan 8.370 nan 0.000 0.465 53 Q N 0.646 120.485 119.800 0.065 0.000 2.279 53 Q HA 0.549 8.605 4.340 6.194 0.000 0.256 53 Q C -0.286 175.744 176.000 0.050 0.000 0.937 53 Q CA -0.508 55.324 55.803 0.049 0.000 0.933 53 Q CB 1.324 30.085 28.738 0.040 0.000 1.189 53 Q HN 0.320 nan 8.270 nan 0.000 0.417 54 A N 2.052 124.907 122.820 0.057 0.000 2.407 54 A HA 0.430 8.466 4.320 6.194 0.000 0.248 54 A C 0.734 178.379 177.584 0.103 0.000 1.082 54 A CA 0.300 52.387 52.037 0.083 0.000 0.785 54 A CB 0.202 19.250 19.000 0.081 0.000 1.020 54 A HN 0.859 nan 8.150 nan 0.000 0.489 55 T N -2.092 112.572 114.554 0.183 0.000 3.252 55 T HA 0.192 8.258 4.350 6.194 0.000 0.295 55 T C 0.505 175.404 174.700 0.333 0.000 0.897 55 T CA 0.500 62.731 62.100 0.217 0.000 0.905 55 T CB -1.032 67.933 68.868 0.163 0.000 1.202 55 T HN 1.328 nan 8.240 nan 0.000 0.592 56 S N 1.532 117.463 115.700 0.385 0.000 2.533 56 S HA 0.447 8.634 4.470 6.194 0.000 0.282 56 S C 0.896 175.492 174.600 -0.006 0.000 1.304 56 S CA -0.631 57.596 58.200 0.045 0.000 1.063 56 S CB 0.499 63.744 63.200 0.076 0.000 0.881 56 S HN 0.403 nan 8.310 nan 0.000 0.493 57 L N 2.859 124.013 121.223 -0.115 0.000 2.467 57 L HA 0.410 8.466 4.340 6.194 0.000 0.213 57 L C 1.153 177.993 176.870 -0.050 0.000 1.053 57 L CA -0.062 54.745 54.840 -0.055 0.000 0.847 57 L CB -0.152 41.874 42.059 -0.055 0.000 1.075 57 L HN 0.872 nan 8.230 nan 0.000 0.479 58 R N 0.519 120.940 120.500 -0.130 0.000 2.741 58 R HA 0.514 8.570 4.340 6.194 0.000 0.276 58 R C -1.509 174.641 176.300 -0.251 0.000 1.028 58 R CA -0.852 55.193 56.100 -0.091 0.000 0.865 58 R CB 1.166 31.416 30.300 -0.083 0.000 1.268 58 R HN 0.020 nan 8.270 nan 0.000 0.475 59 I N -0.356 120.081 120.570 -0.222 0.000 2.562 59 I HA 0.743 8.630 4.170 6.194 0.000 0.301 59 I C -1.174 174.771 176.117 -0.287 0.000 1.003 59 I CA -1.332 59.737 61.300 -0.386 0.000 1.127 59 I CB 1.622 39.430 38.000 -0.320 0.000 1.304 59 I HN 0.445 nan 8.210 nan 0.000 0.446 60 L N 3.366 124.363 121.223 -0.377 0.000 2.491 60 L HA 0.561 8.617 4.340 6.194 0.000 0.254 60 L C -0.769 175.987 176.870 -0.190 0.000 1.048 60 L CA -0.617 54.087 54.840 -0.226 0.000 0.855 60 L CB 1.410 43.350 42.059 -0.198 0.000 1.466 60 L HN 0.636 nan 8.230 nan 0.000 0.409 61 N N 0.940 119.583 118.700 -0.095 0.000 2.531 61 N HA 0.253 8.709 4.740 6.194 0.000 0.268 61 N C -0.715 174.759 175.510 -0.060 0.000 1.023 61 N CA -0.426 52.595 53.050 -0.048 0.000 0.896 61 N CB 0.939 39.414 38.487 -0.019 0.000 1.233 61 N HN 0.728 nan 8.380 nan 0.000 0.512 62 N N 2.750 121.423 118.700 -0.047 0.000 2.251 62 N HA 0.171 8.628 4.740 6.194 0.000 0.217 62 N C 0.954 176.310 175.510 -0.257 0.000 1.124 62 N CA 0.300 53.306 53.050 -0.074 0.000 0.843 62 N CB -0.080 38.436 38.487 0.049 0.000 1.024 62 N HN 0.667 nan 8.380 nan 0.000 0.501 63 G N -0.428 108.254 108.800 -0.196 0.000 2.162 63 G HA2 -0.347 7.329 3.960 6.194 0.000 0.260 63 G HA3 -0.347 7.329 3.960 6.194 0.000 0.260 63 G C 0.444 175.200 174.900 -0.240 0.000 0.976 63 G CA 0.918 45.866 45.100 -0.253 0.000 0.655 63 G HN 0.647 nan 8.290 nan 0.000 0.533 64 H N -0.793 118.393 119.070 0.194 0.000 2.573 64 H HA 0.643 8.914 4.556 6.191 0.000 0.236 64 H C 1.028 176.600 175.328 0.407 0.000 0.907 64 H CA 0.686 56.938 56.048 0.339 0.000 1.058 64 H CB 1.016 30.916 29.762 0.230 0.000 1.417 64 H HN 1.047 nan 8.280 nan 0.000 0.425 65 A N 0.514 123.533 122.820 0.331 0.000 2.597 65 A HA 0.343 8.380 4.320 6.194 0.000 0.292 65 A C -1.761 175.906 177.584 0.139 0.000 1.057 65 A CA -0.842 51.307 52.037 0.187 0.000 0.674 65 A CB 0.221 19.280 19.000 0.099 0.000 1.278 65 A HN 0.178 nan 8.150 nan 0.000 0.416 66 F N 3.147 123.098 119.950 0.001 0.000 2.518 66 F HA 0.518 8.749 4.527 6.173 0.000 0.359 66 F C 0.372 176.131 175.800 -0.069 0.000 1.118 66 F CA 0.474 58.469 58.000 -0.009 0.000 1.287 66 F CB 0.619 39.671 39.000 0.087 0.000 1.132 66 F HN 0.796 nan 8.300 nan 0.000 0.587 67 N N 3.759 121.744 118.700 -1.191 0.000 2.708 67 N HA 0.533 8.989 4.740 6.194 0.000 0.257 67 N C -2.294 172.488 175.510 -1.213 0.000 1.373 67 N CA -0.730 51.671 53.050 -1.082 0.000 0.843 67 N CB 1.914 40.037 38.487 -0.608 0.000 1.503 67 N HN 0.463 nan 8.380 nan 0.000 0.504 68 V N 0.000 119.310 119.914 -1.006 0.000 2.656 68 V HA 0.472 8.308 4.120 6.194 0.000 0.307 68 V C -0.375 175.250 176.094 -0.782 0.000 1.051 68 V CA -0.719 61.000 62.300 -0.969 0.000 0.893 68 V CB 1.717 32.767 31.823 -1.289 0.000 0.999 68 V HN 0.672 nan 8.190 nan 0.000 0.426 69 E N 2.912 122.712 120.200 -0.667 0.000 2.171 69 E HA 0.628 8.694 4.350 6.194 0.000 0.271 69 E C -1.629 174.670 176.600 -0.501 0.000 0.916 69 E CA -0.371 55.768 56.400 -0.434 0.000 0.774 69 E CB 2.150 31.690 29.700 -0.266 0.000 1.128 69 E HN 0.512 nan 8.360 nan 0.000 0.403 70 F N 0.792 120.667 119.950 -0.125 0.000 2.538 70 F HA 0.163 8.392 4.527 6.171 0.000 0.325 70 F C 0.426 176.207 175.800 -0.031 0.000 1.066 70 F CA -1.113 56.845 58.000 -0.070 0.000 0.946 70 F CB 1.171 40.120 39.000 -0.085 0.000 1.199 70 F HN 0.322 nan 8.300 nan 0.000 0.473 71 D N 1.720 122.233 120.400 0.189 0.000 2.346 71 D HA 0.034 8.391 4.640 6.194 0.000 0.260 71 D C -0.087 176.296 176.300 0.139 0.000 1.252 71 D CA -0.178 53.898 54.000 0.126 0.000 0.895 71 D CB 0.341 41.198 40.800 0.095 0.000 1.097 71 D HN 0.519 nan 8.370 nan 0.000 0.489 72 D N 1.539 122.036 120.400 0.163 0.000 2.615 72 D HA -0.034 8.322 4.640 6.194 0.000 0.236 72 D C 0.781 177.207 176.300 0.210 0.000 1.233 72 D CA -0.234 53.880 54.000 0.191 0.000 0.829 72 D CB -0.240 40.771 40.800 0.352 0.000 1.024 72 D HN 0.245 nan 8.370 nan 0.000 0.490 73 S N -0.910 114.876 115.700 0.144 0.000 2.436 73 S HA -0.015 8.171 4.470 6.194 0.000 0.228 73 S C 0.835 175.491 174.600 0.094 0.000 1.014 73 S CA 0.330 58.608 58.200 0.130 0.000 0.950 73 S CB 0.027 63.282 63.200 0.092 0.000 0.784 73 S HN 0.278 nan 8.310 nan 0.000 0.504 74 Q N -0.133 119.701 119.800 0.057 0.000 2.605 74 Q HA 0.438 8.494 4.340 6.194 0.000 0.296 74 Q C -1.656 174.333 176.000 -0.017 0.000 1.056 74 Q CA -0.814 55.002 55.803 0.021 0.000 0.778 74 Q CB 1.213 29.965 28.738 0.023 0.000 1.497 74 Q HN -0.017 nan 8.270 nan 0.000 0.443 75 D N 1.001 121.381 120.400 -0.032 0.000 2.934 75 D HA 0.083 8.439 4.640 6.194 0.000 0.237 75 D C 0.060 176.348 176.300 -0.020 0.000 1.158 75 D CA 0.360 54.329 54.000 -0.052 0.000 0.971 75 D CB 0.300 41.064 40.800 -0.061 0.000 1.123 75 D HN 0.317 nan 8.370 nan 0.000 0.467 76 K N 0.035 120.431 120.400 -0.006 0.000 2.098 76 K HA 0.165 8.201 4.320 6.194 0.000 0.203 76 K C 0.785 177.405 176.600 0.033 0.000 1.051 76 K CA 0.472 56.768 56.287 0.015 0.000 0.957 76 K CB 0.553 33.066 32.500 0.022 0.000 0.738 76 K HN 0.060 nan 8.250 nan 0.000 0.447 77 A N 1.983 124.816 122.820 0.022 0.000 2.409 77 A HA 0.463 8.499 4.320 6.194 0.000 0.300 77 A C -0.448 177.216 177.584 0.134 0.000 1.273 77 A CA -0.706 51.385 52.037 0.091 0.000 0.774 77 A CB 0.544 19.476 19.000 -0.113 0.000 1.144 77 A HN 0.048 nan 8.150 nan 0.000 0.472 78 V N 0.460 120.466 119.914 0.154 0.000 3.126 78 V HA 0.934 8.770 4.120 6.194 0.000 0.314 78 V C -1.078 175.012 176.094 -0.006 0.000 1.138 78 V CA -1.086 61.262 62.300 0.080 0.000 1.034 78 V CB 1.844 33.655 31.823 -0.020 0.000 1.075 78 V HN 0.931 nan 8.190 nan 0.000 0.442 79 L N 2.364 123.506 121.223 -0.135 0.000 2.376 79 L HA 0.790 8.846 4.340 6.194 0.000 0.275 79 L C -0.410 176.347 176.870 -0.188 0.000 0.987 79 L CA -0.080 54.572 54.840 -0.314 0.000 0.828 79 L CB 1.401 43.017 42.059 -0.738 0.000 1.249 79 L HN 0.990 nan 8.230 nan 0.000 0.409 80 K N 3.285 123.582 120.400 -0.171 0.000 2.439 80 K HA 0.939 8.976 4.320 6.194 0.000 0.260 80 K C -0.226 176.299 176.600 -0.125 0.000 1.032 80 K CA -0.749 55.476 56.287 -0.103 0.000 0.882 80 K CB 1.667 34.132 32.500 -0.058 0.000 1.420 80 K HN 0.851 nan 8.250 nan 0.000 0.455 81 G N -0.390 108.362 108.800 -0.080 0.000 2.681 81 G HA2 0.118 7.794 3.960 6.194 0.000 0.220 81 G HA3 0.118 7.794 3.960 6.194 0.000 0.220 81 G C 0.469 175.325 174.900 -0.072 0.000 1.353 81 G CA 0.050 45.113 45.100 -0.061 0.000 0.872 81 G HN 1.335 nan 8.290 nan 0.000 0.557 82 G N -0.731 108.066 108.800 -0.006 0.000 2.622 82 G HA2 -0.070 7.606 3.960 6.194 0.000 0.307 82 G HA3 -0.070 7.606 3.960 6.194 0.000 0.307 82 G C -0.357 174.570 174.900 0.045 0.000 1.226 82 G CA 1.787 46.931 45.100 0.074 0.000 0.997 82 G HN 1.621 nan 8.290 nan 0.000 0.551 83 P HA 0.301 nan 4.420 nan 0.000 0.261 83 P C 0.712 177.986 177.300 -0.044 0.000 1.268 83 P CA 0.115 63.218 63.100 0.004 0.000 0.833 83 P CB 0.112 31.829 31.700 0.028 0.000 1.231 84 L N 0.604 121.769 121.223 -0.098 0.000 2.349 84 L HA 0.283 8.339 4.340 6.194 0.000 0.275 84 L C 0.228 177.115 176.870 0.027 0.000 1.115 84 L CA -0.055 54.731 54.840 -0.089 0.000 0.820 84 L CB 0.189 42.112 42.059 -0.225 0.000 1.135 84 L HN -0.247 nan 8.230 nan 0.000 0.445 85 D N 2.289 122.761 120.400 0.118 0.000 2.392 85 D HA 0.570 8.926 4.640 6.194 0.000 0.228 85 D C 0.386 176.763 176.300 0.128 0.000 1.074 85 D CA 0.703 54.759 54.000 0.095 0.000 0.838 85 D CB 1.501 42.345 40.800 0.074 0.000 1.067 85 D HN 0.746 nan 8.370 nan 0.000 0.511 86 G N 2.241 111.076 108.800 0.058 0.000 2.548 86 G HA2 -0.128 7.549 3.960 6.194 0.000 0.208 86 G HA3 -0.128 7.549 3.960 6.194 0.000 0.208 86 G C -0.576 174.342 174.900 0.029 0.000 1.308 86 G CA -0.646 44.452 45.100 -0.004 0.000 0.924 86 G HN 0.464 nan 8.290 nan 0.000 0.540 87 T N 0.573 115.078 114.554 -0.082 0.000 2.823 87 T HA 0.637 8.703 4.350 6.194 0.000 0.279 87 T C -1.261 173.335 174.700 -0.173 0.000 0.998 87 T CA -0.071 61.991 62.100 -0.063 0.000 0.994 87 T CB 1.455 70.255 68.868 -0.114 0.000 0.960 87 T HN 0.520 nan 8.240 nan 0.000 0.448 88 Y N 1.545 121.742 120.300 -0.172 0.000 2.341 88 Y HA 0.496 8.763 4.550 6.195 0.000 0.338 88 Y C 0.561 176.353 175.900 -0.179 0.000 0.965 88 Y CA -1.060 56.942 58.100 -0.163 0.000 1.108 88 Y CB 1.371 39.767 38.460 -0.106 0.000 1.180 88 Y HN 0.409 nan 8.280 nan 0.000 0.458 89 R N 3.097 123.415 120.500 -0.303 0.000 2.297 89 R HA 0.411 8.467 4.340 6.194 0.000 0.308 89 R C -0.981 175.230 176.300 -0.148 0.000 1.029 89 R CA -0.997 54.889 56.100 -0.355 0.000 0.929 89 R CB 0.693 30.481 30.300 -0.853 0.000 1.046 89 R HN 0.694 nan 8.270 nan 0.000 0.461 90 L N 5.683 126.887 121.223 -0.032 0.000 2.462 90 L HA 0.100 8.156 4.340 6.194 0.000 0.272 90 L C 0.372 177.177 176.870 -0.109 0.000 1.166 90 L CA 0.913 55.606 54.840 -0.244 0.000 0.880 90 L CB 0.692 42.469 42.059 -0.469 0.000 1.142 90 L HN 0.858 nan 8.230 nan 0.000 0.473 91 I N 2.824 123.384 120.570 -0.017 0.000 4.197 91 I HA 0.166 8.053 4.170 6.194 0.000 0.307 91 I C 0.056 176.247 176.117 0.123 0.000 1.236 91 I CA 0.062 61.431 61.300 0.116 0.000 1.321 91 I CB 0.115 38.196 38.000 0.135 0.000 1.309 91 I HN 0.820 nan 8.210 nan 0.000 0.450 92 Q N -0.149 119.700 119.800 0.082 0.000 2.685 92 Q HA 0.455 8.511 4.340 6.194 0.000 0.301 92 Q C -1.415 174.607 176.000 0.037 0.000 0.924 92 Q CA -0.817 55.012 55.803 0.043 0.000 0.755 92 Q CB 1.995 30.619 28.738 -0.189 0.000 1.470 92 Q HN -0.008 nan 8.270 nan 0.000 0.434 93 S N -0.381 115.199 115.700 -0.201 0.000 2.540 93 S HA 0.588 8.774 4.470 6.194 0.000 0.275 93 S C -1.742 172.557 174.600 -0.501 0.000 1.123 93 S CA -0.445 57.683 58.200 -0.121 0.000 0.907 93 S CB 1.219 64.468 63.200 0.081 0.000 1.081 93 S HN 0.621 nan 8.310 nan 0.000 0.476 94 H N 2.473 121.585 119.070 0.071 0.000 2.768 94 H HA 0.537 8.761 4.556 6.113 0.000 0.371 94 H C -1.336 173.982 175.328 -0.016 0.000 1.151 94 H CA -0.737 55.308 56.048 -0.005 0.000 1.165 94 H CB 1.856 31.659 29.762 0.069 0.000 1.722 94 H HN 0.449 nan 8.280 nan 0.000 0.543 95 L N 3.400 124.652 121.223 0.048 0.000 2.319 95 L HA 0.266 8.322 4.340 6.194 0.000 0.281 95 L C -0.698 176.063 176.870 -0.181 0.000 1.005 95 L CA -0.387 54.434 54.840 -0.033 0.000 0.828 95 L CB 0.675 42.714 42.059 -0.034 0.000 1.227 95 L HN 0.582 nan 8.230 nan 0.000 0.415 96 H N 5.526 124.621 119.070 0.043 0.000 2.517 96 H HA 0.485 8.658 4.556 6.028 0.000 0.317 96 H C -0.704 174.673 175.328 0.083 0.000 1.080 96 H CA -0.443 55.672 56.048 0.113 0.000 1.301 96 H CB 1.910 31.770 29.762 0.163 0.000 1.425 96 H HN 0.633 nan 8.280 nan 0.000 0.471 97 M N 1.881 121.590 119.600 0.182 0.000 2.530 97 M HA 0.502 8.698 4.480 6.194 0.000 0.307 97 M C -0.277 176.154 176.300 0.217 0.000 1.161 97 M CA -0.439 54.937 55.300 0.126 0.000 0.903 97 M CB 2.038 34.665 32.600 0.044 0.000 1.711 97 M HN 0.575 nan 8.290 nan 0.000 0.451 98 G N 0.342 109.231 108.800 0.148 0.000 2.531 98 G HA2 0.494 8.170 3.960 6.194 0.000 0.313 98 G HA3 0.494 8.170 3.960 6.194 0.000 0.313 98 G C 0.031 175.029 174.900 0.164 0.000 1.238 98 G CA -0.138 45.082 45.100 0.199 0.000 0.994 98 G HN 0.930 nan 8.290 nan 0.000 0.493 99 S N -1.608 114.199 115.700 0.178 0.000 2.511 99 S HA 0.378 8.565 4.470 6.194 0.000 0.214 99 S C 0.437 175.093 174.600 0.093 0.000 0.997 99 S CA -0.198 58.078 58.200 0.128 0.000 0.908 99 S CB -0.193 63.093 63.200 0.143 0.000 0.803 99 S HN 0.317 nan 8.310 nan 0.000 0.504 100 L N 0.969 122.244 121.223 0.086 0.000 2.434 100 L HA 0.519 8.575 4.340 6.194 0.000 0.260 100 L C -0.262 176.625 176.870 0.029 0.000 0.983 100 L CA -0.920 53.952 54.840 0.053 0.000 0.820 100 L CB 1.701 43.790 42.059 0.051 0.000 1.361 100 L HN -0.200 nan 8.230 nan 0.000 0.410 101 D N 1.476 121.885 120.400 0.016 0.000 2.265 101 D HA -0.105 8.252 4.640 6.194 0.000 0.208 101 D C 1.822 178.102 176.300 -0.033 0.000 0.977 101 D CA 1.469 55.470 54.000 0.002 0.000 0.871 101 D CB 0.074 40.877 40.800 0.004 0.000 0.925 101 D HN 0.837 nan 8.370 nan 0.000 0.485 102 G N -0.186 108.589 108.800 -0.042 0.000 2.744 102 G HA2 -0.084 7.592 3.960 6.194 0.000 0.211 102 G HA3 -0.084 7.592 3.960 6.194 0.000 0.211 102 G C 0.533 175.354 174.900 -0.132 0.000 1.143 102 G CA 0.163 45.212 45.100 -0.085 0.000 0.788 102 G HN 0.388 nan 8.290 nan 0.000 0.534 103 Q N -3.202 116.524 119.800 -0.124 0.000 2.501 103 Q HA 0.624 8.680 4.340 6.194 0.000 0.288 103 Q C 0.115 175.941 176.000 -0.289 0.000 1.051 103 Q CA -0.546 55.100 55.803 -0.262 0.000 0.788 103 Q CB 1.776 30.416 28.738 -0.162 0.000 1.469 103 Q HN 0.311 nan 8.270 nan 0.000 0.416 104 G N 0.506 108.906 108.800 -0.668 0.000 3.382 104 G HA2 -0.167 7.509 3.960 6.194 0.000 0.214 104 G HA3 -0.167 7.509 3.960 6.194 0.000 0.214 104 G C 0.049 174.737 174.900 -0.354 0.000 1.025 104 G CA 0.087 44.911 45.100 -0.460 0.000 0.869 104 G HN 1.073 nan 8.290 nan 0.000 0.458 105 S N 0.508 116.058 115.700 -0.251 0.000 2.601 105 S HA 0.591 8.777 4.470 6.194 0.000 0.271 105 S C 0.892 175.485 174.600 -0.011 0.000 1.305 105 S CA 0.562 58.800 58.200 0.063 0.000 1.022 105 S CB 2.066 65.484 63.200 0.363 0.000 0.940 105 S HN 0.335 nan 8.310 nan 0.000 0.525 106 E N 1.224 121.523 120.200 0.166 0.000 2.042 106 E HA -0.002 8.064 4.350 6.194 0.000 0.189 106 E C -0.046 176.571 176.600 0.028 0.000 0.974 106 E CA 0.696 57.158 56.400 0.103 0.000 0.806 106 E CB -0.224 29.476 29.700 0.000 0.000 0.769 106 E HN 0.793 nan 8.360 nan 0.000 0.451 107 H N 0.531 119.732 119.070 0.217 0.000 2.629 107 H HA 0.133 8.379 4.556 6.150 0.000 0.357 107 H C 0.020 175.523 175.328 0.291 0.000 1.121 107 H CA 0.393 56.575 56.048 0.223 0.000 1.406 107 H CB 0.977 30.896 29.762 0.262 0.000 1.456 107 H HN 0.021 nan 8.280 nan 0.000 0.579 108 T N -0.700 113.993 114.554 0.231 0.000 2.893 108 T HA 0.570 8.636 4.350 6.194 0.000 0.291 108 T C -0.915 173.775 174.700 -0.016 0.000 1.028 108 T CA -1.030 61.094 62.100 0.039 0.000 0.995 108 T CB 1.199 70.036 68.868 -0.052 0.000 1.051 108 T HN 0.270 nan 8.240 nan 0.000 0.470 109 V N 2.553 122.414 119.914 -0.088 0.000 2.326 109 V HA 0.379 8.215 4.120 6.194 0.000 0.281 109 V C -0.438 175.582 176.094 -0.124 0.000 1.015 109 V CA -0.655 61.562 62.300 -0.137 0.000 0.823 109 V CB 0.472 32.272 31.823 -0.038 0.000 1.009 109 V HN 1.111 nan 8.190 nan 0.000 0.436 110 D N 3.761 124.081 120.400 -0.133 0.000 2.699 110 D HA -0.191 8.165 4.640 6.194 0.000 0.239 110 D C 0.949 177.190 176.300 -0.098 0.000 1.136 110 D CA 1.063 55.006 54.000 -0.096 0.000 0.668 110 D CB -0.704 40.058 40.800 -0.063 0.000 1.060 110 D HN 0.878 nan 8.370 nan 0.000 0.429 111 K N -2.152 118.186 120.400 -0.103 0.000 3.547 111 K HA -0.264 7.772 4.320 6.194 0.000 0.309 111 K C 0.429 176.945 176.600 -0.139 0.000 1.324 111 K CA 1.731 57.957 56.287 -0.102 0.000 0.988 111 K CB -0.629 31.822 32.500 -0.082 0.000 1.261 111 K HN 0.514 nan 8.250 nan 0.000 0.444 112 K N 1.935 122.227 120.400 -0.180 0.000 2.322 112 K HA 0.147 8.183 4.320 6.194 0.000 0.283 112 K C -0.690 175.693 176.600 -0.362 0.000 1.042 112 K CA -0.025 56.092 56.287 -0.283 0.000 0.958 112 K CB 0.524 32.815 32.500 -0.349 0.000 0.984 112 K HN 0.023 nan 8.250 nan 0.000 0.473 113 K N 2.844 123.011 120.400 -0.389 0.000 2.156 113 K HA 0.269 8.305 4.320 6.194 0.000 0.250 113 K C -0.981 175.321 176.600 -0.495 0.000 0.955 113 K CA -0.695 55.371 56.287 -0.367 0.000 0.855 113 K CB 1.075 33.363 32.500 -0.353 0.000 1.101 113 K HN 0.387 nan 8.250 nan 0.000 0.434 114 Y N -0.522 119.622 120.300 -0.260 0.000 2.568 114 Y HA 0.274 8.545 4.550 6.201 0.000 0.327 114 Y C 1.218 177.050 175.900 -0.114 0.000 1.163 114 Y CA -0.533 57.471 58.100 -0.161 0.000 1.219 114 Y CB 1.406 39.805 38.460 -0.101 0.000 1.308 114 Y HN 0.741 nan 8.280 nan 0.000 0.503 115 A N 0.856 123.743 122.820 0.112 0.000 2.070 115 A HA 0.355 8.391 4.320 6.194 0.000 0.220 115 A C 0.710 178.327 177.584 0.055 0.000 1.159 115 A CA 1.661 53.728 52.037 0.049 0.000 0.656 115 A CB -0.574 18.464 19.000 0.062 0.000 0.800 115 A HN 0.822 nan 8.150 nan 0.000 0.453 116 A N -1.822 121.070 122.820 0.119 0.000 2.544 116 A HA 0.620 8.656 4.320 6.194 0.000 0.291 116 A C -1.059 176.635 177.584 0.182 0.000 1.055 116 A CA -0.114 51.986 52.037 0.105 0.000 0.651 116 A CB 0.469 19.487 19.000 0.030 0.000 1.296 116 A HN 0.263 nan 8.150 nan 0.000 0.431 117 E N 0.105 120.395 120.200 0.150 0.000 2.278 117 E HA 0.558 8.624 4.350 6.194 0.000 0.272 117 E C -2.030 174.580 176.600 0.016 0.000 0.890 117 E CA -0.562 55.916 56.400 0.130 0.000 0.770 117 E CB 1.686 31.504 29.700 0.196 0.000 1.212 117 E HN 0.829 nan 8.360 nan 0.000 0.415 118 L N 4.655 125.904 121.223 0.043 0.000 2.295 118 L HA 0.484 8.540 4.340 6.194 0.000 0.285 118 L C -1.368 175.649 176.870 0.246 0.000 1.035 118 L CA -0.171 54.722 54.840 0.089 0.000 0.806 118 L CB 1.093 43.230 42.059 0.130 0.000 1.214 118 L HN 0.659 nan 8.230 nan 0.000 0.426 119 H N 5.057 124.323 119.070 0.328 0.000 2.469 119 H HA 0.554 5.477 4.556 0.611 0.000 0.342 119 H C -1.069 174.405 175.328 0.244 0.000 1.115 119 H CA -0.931 55.320 56.048 0.339 0.000 1.204 119 H CB 1.822 31.865 29.762 0.468 0.000 1.492 119 H HN 0.465 nan 8.280 nan 0.000 0.499 120 L N 3.833 125.236 121.223 0.299 0.000 2.345 120 L HA 0.301 8.357 4.340 6.194 0.000 0.274 120 L C -0.766 176.070 176.870 -0.057 0.000 0.999 120 L CA -0.859 54.040 54.840 0.098 0.000 0.849 120 L CB 1.542 43.679 42.059 0.129 0.000 1.220 120 L HN 0.361 nan 8.230 nan 0.000 0.422 121 V N 2.513 122.377 119.914 -0.082 0.000 2.406 121 V HA 0.280 8.116 4.120 6.194 0.000 0.272 121 V C -0.391 175.606 176.094 -0.161 0.000 1.043 121 V CA -0.505 61.779 62.300 -0.026 0.000 0.915 121 V CB 0.616 32.539 31.823 0.167 0.000 0.988 121 V HN 0.596 nan 8.190 nan 0.000 0.466 122 H N 3.699 122.868 119.070 0.166 0.000 2.622 122 H HA 0.634 8.905 4.556 6.192 0.000 0.363 122 H C -0.592 174.996 175.328 0.434 0.000 1.151 122 H CA -0.686 55.489 56.048 0.211 0.000 1.184 122 H CB 1.529 31.371 29.762 0.133 0.000 1.643 122 H HN 0.787 nan 8.280 nan 0.000 0.531 123 W N 1.256 122.798 121.300 0.404 0.000 2.666 123 W HA 0.403 8.772 4.660 6.181 0.000 0.334 123 W C -0.650 175.876 176.519 0.013 0.000 1.051 123 W CA -0.974 56.552 57.345 0.301 0.000 1.224 123 W CB 0.866 30.520 29.460 0.323 0.000 1.405 123 W HN 0.458 nan 8.180 nan 0.000 0.513 124 N N 3.447 122.120 118.700 -0.045 0.000 2.417 124 N HA -0.040 8.417 4.740 6.194 0.000 0.272 124 N C 0.662 176.089 175.510 -0.138 0.000 1.304 124 N CA 0.704 53.356 53.050 -0.663 0.000 0.906 124 N CB 0.755 38.942 38.487 -0.499 0.000 1.135 124 N HN 0.540 nan 8.380 nan 0.000 0.483 128 Y N 1.540 121.903 120.300 0.106 0.000 2.485 128 Y HA 0.380 8.644 4.550 6.191 0.000 0.260 128 Y C 1.754 177.686 175.900 0.053 0.000 1.173 128 Y CA 0.412 58.552 58.100 0.067 0.000 1.252 128 Y CB 1.064 39.542 38.460 0.030 0.000 1.123 128 Y HN 0.459 nan 8.280 nan 0.000 0.524 129 G N 0.497 109.451 108.800 0.256 0.000 2.708 129 G HA2 -0.317 7.360 3.960 6.194 0.000 0.229 129 G HA3 -0.317 7.360 3.960 6.194 0.000 0.229 129 G C 0.050 174.946 174.900 -0.007 0.000 1.236 129 G CA 0.653 45.847 45.100 0.156 0.000 0.749 129 G HN 0.446 nan 8.290 nan 0.000 0.515 130 D N -1.758 118.411 120.400 -0.386 0.000 2.692 130 D HA 0.431 8.788 4.640 6.194 0.000 0.290 130 D C 0.598 176.202 176.300 -1.161 0.000 1.281 130 D CA -0.145 53.231 54.000 -1.039 0.000 0.804 130 D CB -0.065 40.476 40.800 -0.431 0.000 1.331 130 D HN 0.331 nan 8.370 nan 0.000 0.432 131 F N 1.302 120.386 119.950 -1.442 0.000 2.065 131 F HA 0.032 8.268 4.527 6.181 0.000 0.298 131 F C 2.294 177.854 175.800 -0.400 0.000 1.112 131 F CA 2.899 60.370 58.000 -0.881 0.000 1.212 131 F CB -0.649 38.014 39.000 -0.561 0.000 0.975 131 F HN 0.561 nan 8.300 nan 0.000 0.476 132 G N 0.262 108.877 108.800 -0.308 0.000 2.476 132 G HA2 -0.304 7.372 3.960 6.194 0.000 0.218 132 G HA3 -0.304 7.372 3.960 6.194 0.000 0.218 132 G C 1.800 176.517 174.900 -0.304 0.000 1.164 132 G CA 1.107 46.045 45.100 -0.271 0.000 0.768 132 G HN 0.360 nan 8.290 nan 0.000 0.560 133 K N 0.559 120.798 120.400 -0.269 0.000 2.103 133 K HA 0.121 8.158 4.320 6.194 0.000 0.204 133 K C 2.978 179.380 176.600 -0.330 0.000 1.052 133 K CA 0.819 56.968 56.287 -0.231 0.000 0.945 133 K CB -0.222 32.203 32.500 -0.125 0.000 0.722 133 K HN 0.274 nan 8.250 nan 0.000 0.443 134 A N 1.769 124.407 122.820 -0.304 0.000 1.908 134 A HA -0.141 7.896 4.320 6.194 0.000 0.218 134 A C 2.327 179.702 177.584 -0.348 0.000 1.181 134 A CA 1.894 53.776 52.037 -0.258 0.000 0.627 134 A CB -0.888 18.137 19.000 0.042 0.000 0.818 134 A HN 0.215 nan 8.150 nan 0.000 0.445 135 V N -2.610 117.030 119.914 -0.455 0.000 3.241 135 V HA -0.154 7.682 4.120 6.194 0.000 0.269 135 V C 1.486 177.413 176.094 -0.279 0.000 1.151 135 V CA 1.983 64.044 62.300 -0.398 0.000 1.158 135 V CB -1.074 30.422 31.823 -0.544 0.000 0.764 135 V HN 0.624 nan 8.190 nan 0.000 0.508 136 Q N -0.047 119.577 119.800 -0.293 0.000 2.319 136 Q HA 0.242 8.299 4.340 6.194 0.000 0.202 136 Q C 0.128 175.981 176.000 -0.244 0.000 0.896 136 Q CA 0.100 55.766 55.803 -0.228 0.000 0.942 136 Q CB 0.349 28.961 28.738 -0.211 0.000 1.083 136 Q HN 0.637 nan 8.270 nan 0.000 0.510 137 Q N -0.192 119.418 119.800 -0.317 0.000 2.309 137 Q HA 0.225 8.282 4.340 6.194 0.000 0.264 137 Q C -2.050 173.875 176.000 -0.123 0.000 1.008 137 Q CA -2.299 53.321 55.803 -0.306 0.000 0.853 137 Q CB 1.280 29.577 28.738 -0.735 0.000 1.314 137 Q HN -0.117 nan 8.270 nan 0.000 0.448 138 P HA -0.164 nan 4.420 nan 0.000 0.218 138 P C 0.232 177.569 177.300 0.061 0.000 1.148 138 P CA 1.499 64.607 63.100 0.014 0.000 0.822 138 P CB 0.302 32.021 31.700 0.031 0.000 0.784 139 D N -2.239 118.238 120.400 0.127 0.000 2.670 139 D HA 0.151 8.507 4.640 6.194 0.000 0.255 139 D C 1.452 177.974 176.300 0.370 0.000 1.286 139 D CA -0.365 53.771 54.000 0.227 0.000 0.830 139 D CB -0.911 40.033 40.800 0.240 0.000 1.065 139 D HN 0.042 nan 8.370 nan 0.000 0.486 140 G N 0.109 109.059 108.800 0.249 0.000 2.494 140 G HA2 0.176 7.852 3.960 6.194 0.000 0.216 140 G HA3 0.176 7.852 3.960 6.194 0.000 0.216 140 G C 0.604 175.731 174.900 0.378 0.000 1.140 140 G CA 0.181 45.457 45.100 0.293 0.000 0.801 140 G HN 0.280 nan 8.290 nan 0.000 0.536 141 L N -0.135 121.278 121.223 0.316 0.000 2.354 141 L HA 0.756 8.812 4.340 6.194 0.000 0.264 141 L C -0.691 176.245 176.870 0.110 0.000 1.008 141 L CA -1.157 53.871 54.840 0.314 0.000 0.819 141 L CB 2.472 44.610 42.059 0.131 0.000 1.339 141 L HN 0.004 nan 8.230 nan 0.000 0.420 142 A N 2.076 124.905 122.820 0.015 0.000 2.353 142 A HA 0.754 8.790 4.320 6.194 0.000 0.299 142 A C -1.119 176.365 177.584 -0.167 0.000 1.089 142 A CA -0.440 51.389 52.037 -0.346 0.000 0.736 142 A CB 1.518 20.035 19.000 -0.805 0.000 1.195 142 A HN 0.343 nan 8.150 nan 0.000 0.447 143 V N 3.207 122.862 119.914 -0.433 0.000 2.448 143 V HA 0.418 8.254 4.120 6.194 0.000 0.295 143 V C -0.663 175.260 176.094 -0.285 0.000 1.025 143 V CA -0.568 61.468 62.300 -0.440 0.000 0.859 143 V CB 1.468 32.639 31.823 -1.086 0.000 0.988 143 V HN 0.794 nan 8.190 nan 0.000 0.431 144 L N 4.637 125.869 121.223 0.015 0.000 2.257 144 L HA 0.786 8.843 4.340 6.194 0.000 0.290 144 L C 0.616 177.633 176.870 0.245 0.000 1.044 144 L CA 0.410 55.312 54.840 0.103 0.000 0.810 144 L CB 0.941 43.094 42.059 0.157 0.000 1.193 144 L HN 0.762 nan 8.230 nan 0.000 0.425 145 G N 5.700 114.674 108.800 0.290 0.000 2.356 145 G HA2 0.649 8.325 3.960 6.194 0.000 0.322 145 G HA3 0.649 8.325 3.960 6.194 0.000 0.322 145 G C -1.022 173.897 174.900 0.032 0.000 1.125 145 G CA -0.344 44.976 45.100 0.366 0.000 0.885 145 G HN 0.524 nan 8.290 nan 0.000 0.467 146 I N 1.492 122.065 120.570 0.005 0.000 2.447 146 I HA 0.321 8.207 4.170 6.194 0.000 0.287 146 I C -0.856 175.167 176.117 -0.156 0.000 1.023 146 I CA -0.562 60.678 61.300 -0.099 0.000 1.083 146 I CB 1.959 39.984 38.000 0.041 0.000 1.245 146 I HN 0.259 nan 8.210 nan 0.000 0.434 147 F N 6.231 126.141 119.950 -0.066 0.000 2.399 147 F HA 0.411 8.678 4.527 6.234 0.000 0.342 147 F C -0.059 175.658 175.800 -0.138 0.000 1.106 147 F CA -0.373 57.488 58.000 -0.233 0.000 1.196 147 F CB 0.588 39.071 39.000 -0.862 0.000 1.163 147 F HN 0.144 nan 8.300 nan 0.000 0.547 148 L N 3.495 124.819 121.223 0.168 0.000 2.341 148 L HA 0.475 8.531 4.340 6.194 0.000 0.278 148 L C -0.525 176.461 176.870 0.192 0.000 1.005 148 L CA -0.607 54.311 54.840 0.130 0.000 0.818 148 L CB 1.739 43.846 42.059 0.079 0.000 1.259 148 L HN 0.619 nan 8.230 nan 0.000 0.418 149 K N 1.982 122.485 120.400 0.171 0.000 2.328 149 K HA 0.798 8.834 4.320 6.194 0.000 0.246 149 K C -1.192 175.472 176.600 0.106 0.000 0.955 149 K CA -0.882 55.515 56.287 0.182 0.000 0.817 149 K CB 1.788 34.417 32.500 0.214 0.000 1.208 149 K HN 0.139 nan 8.250 nan 0.000 0.432 150 V N 1.923 121.885 119.914 0.080 0.000 2.555 150 V HA 0.551 8.388 4.120 6.194 0.000 0.286 150 V C 0.749 176.872 176.094 0.049 0.000 1.044 150 V CA 0.902 63.236 62.300 0.057 0.000 1.026 150 V CB 0.237 32.085 31.823 0.042 0.000 0.981 150 V HN 1.092 nan 8.190 nan 0.000 0.480 151 G N 3.403 112.230 108.800 0.044 0.000 2.600 151 G HA2 0.127 7.803 3.960 6.194 0.000 0.072 151 G HA3 0.127 7.803 3.960 6.194 0.000 0.072 151 G C -0.286 174.634 174.900 0.033 0.000 1.051 151 G CA -0.143 44.979 45.100 0.036 0.000 1.230 151 G HN 0.566 nan 8.290 nan 0.000 0.547 152 S N 1.077 116.796 115.700 0.032 0.000 2.564 152 S HA 0.578 8.764 4.470 6.194 0.000 0.278 152 S C 0.801 175.421 174.600 0.032 0.000 1.333 152 S CA 0.281 58.498 58.200 0.028 0.000 1.048 152 S CB 1.033 64.248 63.200 0.025 0.000 0.900 152 S HN 1.317 nan 8.310 nan 0.000 0.505 153 A N 2.692 125.530 122.820 0.029 0.000 2.520 153 A HA 0.276 8.312 4.320 6.194 0.000 0.235 153 A C 0.224 177.828 177.584 0.033 0.000 1.065 153 A CA 0.058 52.115 52.037 0.033 0.000 0.764 153 A CB 0.007 19.023 19.000 0.027 0.000 1.002 153 A HN 0.620 nan 8.150 nan 0.000 0.502 154 K N 3.134 123.557 120.400 0.039 0.000 2.292 154 K HA 0.444 8.480 4.320 6.194 0.000 0.270 154 K C -2.183 174.435 176.600 0.029 0.000 1.062 154 K CA -2.110 54.198 56.287 0.034 0.000 0.916 154 K CB 1.111 33.636 32.500 0.041 0.000 1.166 154 K HN 0.301 nan 8.250 nan 0.000 0.458 155 P HA -0.171 nan 4.420 nan 0.000 0.216 155 P C 0.830 178.136 177.300 0.011 0.000 1.157 155 P CA 1.357 64.467 63.100 0.016 0.000 0.880 155 P CB 0.175 31.881 31.700 0.011 0.000 0.791 156 G N -1.584 107.211 108.800 -0.007 0.000 2.653 156 G HA2 -0.125 7.551 3.960 6.194 0.000 0.212 156 G HA3 -0.125 7.551 3.960 6.194 0.000 0.212 156 G C 1.080 175.943 174.900 -0.061 0.000 1.138 156 G CA 0.182 45.254 45.100 -0.047 0.000 0.782 156 G HN 0.197 nan 8.290 nan 0.000 0.535 157 L N -1.133 120.098 121.223 0.013 0.000 2.781 157 L HA 0.367 8.423 4.340 6.194 0.000 0.245 157 L C 2.242 179.165 176.870 0.087 0.000 1.118 157 L CA 0.411 55.296 54.840 0.076 0.000 0.918 157 L CB 0.547 42.682 42.059 0.127 0.000 1.246 157 L HN 0.107 nan 8.230 nan 0.000 0.526 158 Q N 0.214 120.050 119.800 0.061 0.000 2.119 158 Q HA -0.178 7.878 4.340 6.194 0.000 0.201 158 Q C 1.999 178.042 176.000 0.072 0.000 0.972 158 Q CA 1.723 57.553 55.803 0.046 0.000 0.847 158 Q CB 0.087 28.846 28.738 0.035 0.000 0.903 158 Q HN 0.299 nan 8.270 nan 0.000 0.433 159 K N -1.211 119.273 120.400 0.139 0.000 2.103 159 K HA -0.093 7.943 4.320 6.194 0.000 0.207 159 K C 1.917 178.734 176.600 0.361 0.000 1.048 159 K CA 1.329 57.771 56.287 0.258 0.000 0.930 159 K CB -0.107 32.592 32.500 0.331 0.000 0.716 159 K HN 0.036 nan 8.250 nan 0.000 0.444 160 V N 0.149 120.198 119.914 0.225 0.000 2.323 160 V HA -0.189 7.647 4.120 6.194 0.000 0.244 160 V C 2.070 178.048 176.094 -0.194 0.000 1.041 160 V CA 1.314 63.566 62.300 -0.079 0.000 1.025 160 V CB -0.186 31.636 31.823 -0.002 0.000 0.656 160 V HN 0.076 nan 8.190 nan 0.000 0.451 161 V N 0.555 120.341 119.914 -0.213 0.000 2.453 161 V HA -0.282 7.555 4.120 6.194 0.000 0.252 161 V C 2.154 178.127 176.094 -0.203 0.000 1.068 161 V CA 2.216 64.313 62.300 -0.339 0.000 1.070 161 V CB -0.662 31.035 31.823 -0.209 0.000 0.664 161 V HN 0.621 nan 8.190 nan 0.000 0.461 162 D N -0.031 120.323 120.400 -0.078 0.000 2.277 162 D HA -0.057 8.299 4.640 6.194 0.000 0.208 162 D C 1.714 177.998 176.300 -0.026 0.000 0.962 162 D CA 1.547 55.526 54.000 -0.036 0.000 0.865 162 D CB 0.151 40.960 40.800 0.016 0.000 0.939 162 D HN 0.587 nan 8.370 nan 0.000 0.510 163 V N -1.694 118.211 119.914 -0.014 0.000 3.376 163 V HA 0.214 8.050 4.120 6.194 0.000 0.313 163 V C 1.844 177.902 176.094 -0.060 0.000 1.393 163 V CA -0.066 62.238 62.300 0.007 0.000 1.125 163 V CB -0.541 31.356 31.823 0.124 0.000 1.037 163 V HN -0.008 nan 8.190 nan 0.000 0.440 164 L N -0.148 120.985 121.223 -0.151 0.000 2.191 164 L HA -0.091 7.965 4.340 6.194 0.000 0.212 164 L C 2.395 179.202 176.870 -0.106 0.000 1.103 164 L CA 1.777 56.505 54.840 -0.186 0.000 0.769 164 L CB -0.576 41.267 42.059 -0.361 0.000 0.908 164 L HN 0.370 nan 8.230 nan 0.000 0.438 165 D N -0.252 120.097 120.400 -0.085 0.000 2.182 165 D HA -0.165 8.192 4.640 6.194 0.000 0.201 165 D C 2.276 178.555 176.300 -0.034 0.000 0.986 165 D CA 1.763 55.730 54.000 -0.056 0.000 0.847 165 D CB 0.045 40.819 40.800 -0.044 0.000 0.942 165 D HN 0.391 nan 8.370 nan 0.000 0.467 166 S N 0.636 116.322 115.700 -0.024 0.000 2.515 166 S HA -0.096 8.090 4.470 6.194 0.000 0.231 166 S C 1.614 176.207 174.600 -0.012 0.000 0.987 166 S CA 0.218 58.412 58.200 -0.010 0.000 0.936 166 S CB -0.514 62.691 63.200 0.009 0.000 0.766 166 S HN 0.468 nan 8.310 nan 0.000 0.528 167 I N -2.845 117.715 120.570 -0.016 0.000 3.326 167 I HA 0.495 8.381 4.170 6.194 0.000 0.336 167 I C 1.100 177.210 176.117 -0.011 0.000 1.543 167 I CA -0.724 60.569 61.300 -0.012 0.000 1.013 167 I CB 0.391 38.391 38.000 0.000 0.000 1.468 167 I HN -0.051 nan 8.210 nan 0.000 0.515 168 K N 1.806 122.192 120.400 -0.022 0.000 2.097 168 K HA -0.040 7.997 4.320 6.194 0.000 0.206 168 K C 0.624 177.211 176.600 -0.023 0.000 1.049 168 K CA 1.813 58.084 56.287 -0.027 0.000 0.933 168 K CB 0.114 32.596 32.500 -0.030 0.000 0.717 168 K HN 0.669 nan 8.250 nan 0.000 0.442 169 T N -0.149 114.392 114.554 -0.021 0.000 2.940 169 T HA 0.286 8.352 4.350 6.194 0.000 0.288 169 T C -0.689 173.992 174.700 -0.031 0.000 1.033 169 T CA -1.155 60.932 62.100 -0.021 0.000 1.033 169 T CB 1.771 70.627 68.868 -0.019 0.000 1.079 169 T HN 0.169 nan 8.240 nan 0.000 0.496 170 K N 0.252 120.629 120.400 -0.039 0.000 2.448 170 K HA 0.446 8.482 4.320 6.194 0.000 0.278 170 K C 1.159 177.719 176.600 -0.067 0.000 1.009 170 K CA 0.255 56.501 56.287 -0.068 0.000 0.995 170 K CB -0.227 32.210 32.500 -0.106 0.000 0.917 170 K HN 1.175 nan 8.250 nan 0.000 0.481 171 G N 1.238 109.996 108.800 -0.070 0.000 2.194 171 G HA2 -0.248 7.428 3.960 6.194 0.000 0.236 171 G HA3 -0.248 7.428 3.960 6.194 0.000 0.236 171 G C -0.239 174.633 174.900 -0.047 0.000 0.987 171 G CA 0.169 45.234 45.100 -0.058 0.000 0.635 171 G HN 0.607 nan 8.290 nan 0.000 0.520 172 K N 1.146 121.520 120.400 -0.045 0.000 2.118 172 K HA 0.724 8.760 4.320 6.194 0.000 0.264 172 K C 0.333 176.905 176.600 -0.047 0.000 1.000 172 K CA 0.500 56.764 56.287 -0.037 0.000 0.929 172 K CB 1.369 33.852 32.500 -0.029 0.000 1.021 172 K HN 0.765 nan 8.250 nan 0.000 0.463 173 S N 0.224 115.899 115.700 -0.041 0.000 2.537 173 S HA 0.839 9.025 4.470 6.194 0.000 0.271 173 S C -1.593 172.990 174.600 -0.027 0.000 1.148 173 S CA -0.919 57.250 58.200 -0.052 0.000 0.868 173 S CB 1.577 64.738 63.200 -0.065 0.000 1.115 173 S HN 0.583 nan 8.310 nan 0.000 0.461 174 A N 1.514 124.323 122.820 -0.018 0.000 2.414 174 A HA 0.767 8.803 4.320 6.194 0.000 0.306 174 A C -1.121 176.497 177.584 0.057 0.000 1.054 174 A CA -0.717 51.337 52.037 0.029 0.000 0.724 174 A CB 1.034 20.071 19.000 0.061 0.000 1.267 174 A HN 0.791 nan 8.150 nan 0.000 0.418 175 D N 0.092 120.532 120.400 0.066 0.000 2.399 175 D HA 0.481 8.837 4.640 6.194 0.000 0.241 175 D C -1.155 175.256 176.300 0.185 0.000 1.133 175 D CA 1.366 55.409 54.000 0.072 0.000 0.890 175 D CB 0.400 41.219 40.800 0.032 0.000 1.201 175 D HN 0.330 nan 8.370 nan 0.000 0.432 176 F N 0.725 120.654 119.950 -0.035 0.000 3.588 176 F HA 0.070 8.317 4.527 6.200 0.000 0.396 176 F C 0.754 176.553 175.800 -0.001 0.000 1.213 176 F CA -0.375 57.623 58.000 -0.003 0.000 1.387 176 F CB 0.694 39.697 39.000 0.007 0.000 2.059 176 F HN 0.296 nan 8.300 nan 0.000 0.754 177 T N -0.762 113.740 114.554 -0.088 0.000 3.129 177 T HA 0.068 8.135 4.350 6.194 0.000 0.251 177 T C 0.580 175.272 174.700 -0.013 0.000 1.117 177 T CA 0.756 62.841 62.100 -0.026 0.000 1.034 177 T CB -0.540 68.302 68.868 -0.043 0.000 0.968 177 T HN 0.659 nan 8.240 nan 0.000 0.526 178 N N -0.177 118.452 118.700 -0.119 0.000 2.541 178 N HA 0.235 8.691 4.740 6.194 0.000 0.297 178 N C -0.802 174.842 175.510 0.222 0.000 1.503 178 N CA -0.863 52.176 53.050 -0.018 0.000 0.919 178 N CB -0.058 38.341 38.487 -0.147 0.000 1.305 178 N HN 0.252 nan 8.380 nan 0.000 0.501 179 F N 2.051 122.187 119.950 0.309 0.000 2.351 179 F HA 0.249 8.487 4.527 6.185 0.000 0.362 179 F C -0.055 175.926 175.800 0.302 0.000 1.131 179 F CA -0.957 57.279 58.000 0.394 0.000 1.187 179 F CB 0.288 39.483 39.000 0.325 0.000 1.434 179 F HN 0.086 nan 8.300 nan 0.000 0.553 180 D N 8.145 128.559 120.400 0.023 0.000 2.336 180 D HA 0.150 8.506 4.640 6.194 0.000 0.249 180 D C -1.514 174.750 176.300 -0.059 0.000 1.213 180 D CA -2.338 51.681 54.000 0.032 0.000 0.870 180 D CB 1.495 42.302 40.800 0.011 0.000 1.076 180 D HN 0.273 nan 8.370 nan 0.000 0.483 181 P HA -0.086 nan 4.420 nan 0.000 0.226 181 P C 1.127 178.515 177.300 0.147 0.000 1.153 181 P CA 0.539 63.659 63.100 0.033 0.000 0.777 181 P CB 0.467 31.991 31.700 -0.292 0.000 0.794 182 R N -0.165 120.437 120.500 0.170 0.000 2.115 182 R HA 0.004 8.060 4.340 6.194 0.000 0.230 182 R C 2.416 178.766 176.300 0.082 0.000 1.111 182 R CA 1.328 57.540 56.100 0.187 0.000 0.976 182 R CB -0.926 29.462 30.300 0.146 0.000 0.870 182 R HN 0.222 nan 8.270 nan 0.000 0.445 183 G N -0.027 108.787 108.800 0.023 0.000 2.956 183 G HA2 -0.021 7.655 3.960 6.194 0.000 0.207 183 G HA3 -0.021 7.655 3.960 6.194 0.000 0.207 183 G C 0.928 175.820 174.900 -0.013 0.000 1.162 183 G CA 0.131 45.224 45.100 -0.011 0.000 0.796 183 G HN 0.174 nan 8.290 nan 0.000 0.527 184 L N -0.446 120.788 121.223 0.018 0.000 3.016 184 L HA 0.392 8.448 4.340 6.194 0.000 0.267 184 L C -0.210 176.702 176.870 0.069 0.000 1.182 184 L CA -0.517 54.347 54.840 0.041 0.000 0.997 184 L CB 0.440 42.536 42.059 0.063 0.000 1.354 184 L HN -0.045 nan 8.230 nan 0.000 0.569 185 L N 2.321 123.587 121.223 0.071 0.000 2.350 185 L HA 0.450 8.507 4.340 6.194 0.000 0.275 185 L C -1.633 175.256 176.870 0.033 0.000 1.099 185 L CA -1.863 53.014 54.840 0.061 0.000 0.808 185 L CB 0.378 42.472 42.059 0.059 0.000 1.149 185 L HN -0.141 nan 8.230 nan 0.000 0.442 186 P HA 0.116 nan 4.420 nan 0.000 0.286 186 P C 0.253 177.552 177.300 -0.002 0.000 1.293 186 P CA -0.306 62.800 63.100 0.010 0.000 0.770 186 P CB 0.995 32.698 31.700 0.005 0.000 1.206 187 E N -0.889 119.305 120.200 -0.010 0.000 2.072 187 E HA -0.040 8.026 4.350 6.194 0.000 0.190 187 E C 0.802 177.383 176.600 -0.031 0.000 0.982 187 E CA 0.759 57.148 56.400 -0.018 0.000 0.803 187 E CB -0.023 29.666 29.700 -0.020 0.000 0.755 187 E HN 0.324 nan 8.360 nan 0.000 0.453 188 S N -0.446 115.227 115.700 -0.046 0.000 2.578 188 S HA 0.282 8.468 4.470 6.194 0.000 0.283 188 S C 0.354 174.922 174.600 -0.053 0.000 1.195 188 S CA -0.619 57.541 58.200 -0.066 0.000 1.050 188 S CB 0.858 63.990 63.200 -0.114 0.000 1.012 188 S HN 0.179 nan 8.310 nan 0.000 0.511 189 L N 2.311 123.513 121.223 -0.036 0.000 2.769 189 L HA 0.316 8.372 4.340 6.194 0.000 0.240 189 L C -0.204 176.715 176.870 0.083 0.000 1.163 189 L CA -0.264 54.587 54.840 0.019 0.000 0.962 189 L CB 0.004 42.079 42.059 0.026 0.000 1.258 189 L HN 0.550 nan 8.230 nan 0.000 0.513 190 D N 1.205 121.566 120.400 -0.065 0.000 2.472 190 D HA 0.183 8.539 4.640 6.194 0.000 0.237 190 D C -0.432 175.808 176.300 -0.100 0.000 1.141 190 D CA 0.865 54.770 54.000 -0.158 0.000 0.875 190 D CB 0.578 41.057 40.800 -0.534 0.000 1.192 190 D HN 0.128 nan 8.370 nan 0.000 0.450 191 Y N -1.388 118.859 120.300 -0.089 0.000 2.725 191 Y HA 0.618 8.887 4.550 6.198 0.000 0.333 191 Y C -1.657 174.120 175.900 -0.206 0.000 1.242 191 Y CA -1.451 56.542 58.100 -0.178 0.000 1.059 191 Y CB 0.993 39.429 38.460 -0.040 0.000 1.306 191 Y HN 0.233 nan 8.280 nan 0.000 0.454 192 W N 0.753 122.311 121.300 0.429 0.000 2.666 192 W HA 0.632 8.999 4.660 6.178 0.000 0.334 192 W C -0.858 175.922 176.519 0.436 0.000 1.051 192 W CA -0.783 56.742 57.345 0.300 0.000 1.224 192 W CB 2.399 32.000 29.460 0.236 0.000 1.405 192 W HN 0.701 nan 8.180 nan 0.000 0.513 193 T N 2.925 117.831 114.554 0.587 0.000 2.893 193 T HA 0.690 8.756 4.350 6.194 0.000 0.293 193 T C -1.699 173.259 174.700 0.430 0.000 1.027 193 T CA -0.209 62.160 62.100 0.449 0.000 0.988 193 T CB 1.272 70.364 68.868 0.374 0.000 1.043 193 T HN 0.304 nan 8.240 nan 0.000 0.461 194 Y N 2.260 122.703 120.300 0.238 0.000 2.565 194 Y HA 0.690 8.953 4.550 6.188 0.000 0.330 194 Y C -3.245 172.793 175.900 0.230 0.000 1.150 194 Y CA -2.500 55.717 58.100 0.194 0.000 1.055 194 Y CB 0.756 39.314 38.460 0.163 0.000 1.337 194 Y HN 0.373 nan 8.280 nan 0.000 0.457 195 P HA 0.442 nan 4.420 nan 0.000 0.282 195 P C -0.326 177.079 177.300 0.175 0.000 1.274 195 P CA 0.596 63.751 63.100 0.091 0.000 0.770 195 P CB 1.625 33.399 31.700 0.123 0.000 0.867 196 G N 1.913 110.797 108.800 0.139 0.000 3.107 196 G HA2 0.670 8.346 3.960 6.194 0.000 0.233 196 G HA3 0.670 8.346 3.960 6.194 0.000 0.233 196 G C -0.834 174.235 174.900 0.281 0.000 1.168 196 G CA -0.290 45.007 45.100 0.328 0.000 0.801 196 G HN 0.639 nan 8.290 nan 0.000 0.605 197 S N -1.679 114.262 115.700 0.402 0.000 2.840 197 S HA 0.714 8.900 4.470 6.194 0.000 0.307 197 S C -0.649 174.149 174.600 0.331 0.000 1.180 197 S CA -0.755 57.596 58.200 0.252 0.000 0.846 197 S CB 0.742 64.036 63.200 0.157 0.000 1.233 197 S HN 0.593 nan 8.310 nan 0.000 0.548 198 L N 1.346 122.660 121.223 0.152 0.000 2.452 198 L HA 0.326 8.383 4.340 6.194 0.000 0.267 198 L C 1.594 178.558 176.870 0.157 0.000 1.188 198 L CA -0.016 54.905 54.840 0.135 0.000 0.821 198 L CB 0.699 42.752 42.059 -0.010 0.000 1.102 198 L HN 1.066 nan 8.230 nan 0.000 0.470 199 T N -3.808 110.866 114.554 0.199 0.000 3.122 199 T HA 0.101 8.168 4.350 6.194 0.000 0.250 199 T C 0.432 175.200 174.700 0.114 0.000 1.067 199 T CA 0.093 62.303 62.100 0.184 0.000 0.966 199 T CB -0.360 68.624 68.868 0.194 0.000 1.002 199 T HN 0.740 nan 8.240 nan 0.000 0.542 200 T N -1.268 113.179 114.554 -0.178 0.000 2.903 200 T HA 0.626 8.692 4.350 6.194 0.000 0.299 200 T C -3.448 170.600 174.700 -1.087 0.000 1.093 200 T CA -2.374 59.250 62.100 -0.792 0.000 1.002 200 T CB 1.822 70.332 68.868 -0.597 0.000 1.127 200 T HN -0.255 nan 8.240 nan 0.000 0.488 201 P HA 0.112 nan 4.420 nan 0.000 0.266 201 P C -1.629 175.029 177.300 -1.071 0.000 1.186 201 P CA -0.968 61.057 63.100 -1.791 0.000 0.767 201 P CB 0.038 30.149 31.700 -2.648 0.000 0.820 202 P HA -0.008 nan 4.420 nan 0.000 0.239 202 P C 0.312 177.323 177.300 -0.481 0.000 1.184 202 P CA 0.468 63.140 63.100 -0.715 0.000 0.760 202 P CB -0.109 31.432 31.700 -0.265 0.000 0.884 203 L N -2.886 118.086 121.223 -0.419 0.000 3.843 203 L HA -0.203 7.853 4.340 6.194 0.000 0.411 203 L C 0.198 177.019 176.870 -0.083 0.000 1.205 203 L CA -0.005 54.714 54.840 -0.201 0.000 0.945 203 L CB -2.432 39.532 42.059 -0.159 0.000 1.929 203 L HN 0.054 nan 8.230 nan 0.000 0.934 204 L N 0.649 121.817 121.223 -0.092 0.000 2.453 204 L HA 0.056 8.112 4.340 6.194 0.000 0.272 204 L C 1.208 178.071 176.870 -0.012 0.000 1.182 204 L CA 0.301 55.109 54.840 -0.053 0.000 0.858 204 L CB 0.224 42.231 42.059 -0.086 0.000 1.120 204 L HN 0.146 nan 8.230 nan 0.000 0.474 205 E N 2.752 122.957 120.200 0.008 0.000 1.979 205 E HA 0.077 8.144 4.350 6.194 0.000 0.285 205 E C 0.151 176.758 176.600 0.013 0.000 1.188 205 E CA -0.238 56.185 56.400 0.039 0.000 1.214 205 E CB 0.040 29.772 29.700 0.054 0.000 1.210 205 E HN 0.723 nan 8.360 nan 0.000 0.477 206 C N -1.102 118.193 119.300 -0.008 0.000 3.240 206 C HA 0.412 8.589 4.460 6.194 0.000 0.271 206 C C 0.361 175.335 174.990 -0.027 0.000 1.534 206 C CA -0.685 58.316 59.018 -0.028 0.000 1.796 206 C CB -1.033 26.661 27.740 -0.077 0.000 2.892 206 C HN 0.175 nan 8.230 nan 0.000 0.566 207 V N 1.640 121.523 119.914 -0.052 0.000 2.513 207 V HA 0.511 8.347 4.120 6.194 0.000 0.299 207 V C 0.065 176.030 176.094 -0.214 0.000 1.035 207 V CA 0.293 62.480 62.300 -0.188 0.000 0.889 207 V CB 1.834 33.423 31.823 -0.391 0.000 0.988 207 V HN 0.423 nan 8.190 nan 0.000 0.440 208 T N 4.282 118.667 114.554 -0.282 0.000 2.781 208 T HA 0.319 8.385 4.350 6.194 0.000 0.305 208 T C -0.581 173.896 174.700 -0.372 0.000 1.001 208 T CA -0.079 61.874 62.100 -0.246 0.000 0.950 208 T CB 0.081 68.811 68.868 -0.229 0.000 0.955 208 T HN 0.562 nan 8.240 nan 0.000 0.471 209 W N 3.713 124.790 121.300 -0.371 0.000 2.272 209 W HA 0.539 8.781 4.660 5.971 0.000 0.318 209 W C 0.084 176.472 176.519 -0.219 0.000 1.255 209 W CA -0.701 56.424 57.345 -0.367 0.000 1.200 209 W CB 0.519 29.566 29.460 -0.688 0.000 1.170 209 W HN 0.460 nan 8.180 nan 0.000 0.549 210 I N 4.839 125.461 120.570 0.086 0.000 2.521 210 I HA 0.156 8.042 4.170 6.194 0.000 0.277 210 I C -0.811 175.382 176.117 0.127 0.000 1.054 210 I CA -0.760 60.535 61.300 -0.010 0.000 1.117 210 I CB 0.697 38.494 38.000 -0.337 0.000 1.217 210 I HN -0.078 nan 8.210 nan 0.000 0.469 211 V N 6.739 126.805 119.914 0.254 0.000 2.383 211 V HA 0.341 8.177 4.120 6.194 0.000 0.275 211 V C 0.400 176.633 176.094 0.233 0.000 1.036 211 V CA -0.544 61.868 62.300 0.186 0.000 0.889 211 V CB 1.511 33.426 31.823 0.154 0.000 0.985 211 V HN 0.483 nan 8.190 nan 0.000 0.459 212 L N 4.765 126.035 121.223 0.080 0.000 2.367 212 L HA 0.258 8.314 4.340 6.194 0.000 0.275 212 L C 1.663 178.571 176.870 0.063 0.000 1.129 212 L CA -0.010 54.861 54.840 0.052 0.000 0.839 212 L CB 0.589 42.655 42.059 0.012 0.000 1.133 212 L HN 0.713 nan 8.230 nan 0.000 0.453 213 K N 2.849 123.172 120.400 -0.127 0.000 2.057 213 K HA -0.112 7.924 4.320 6.194 0.000 0.206 213 K C 0.745 177.387 176.600 0.070 0.000 1.050 213 K CA 1.039 57.233 56.287 -0.155 0.000 0.935 213 K CB 0.199 32.325 32.500 -0.622 0.000 0.715 213 K HN 0.630 nan 8.250 nan 0.000 0.439 214 E N 2.113 122.301 120.200 -0.021 0.000 2.180 214 E HA 0.144 8.210 4.350 6.194 0.000 0.283 214 E C -2.413 174.217 176.600 0.050 0.000 1.061 214 E CA -2.672 53.736 56.400 0.014 0.000 0.861 214 E CB 0.986 30.663 29.700 -0.039 0.000 1.056 214 E HN 0.120 nan 8.360 nan 0.000 0.407 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.385 176.951 177.300 0.059 0.000 1.244 215 P CA -0.270 62.860 63.100 0.051 0.000 0.801 215 P CB 0.614 32.318 31.700 0.008 0.000 1.006 216 I N -2.339 118.267 120.570 0.060 0.000 2.793 216 I HA 0.611 8.497 4.170 6.194 0.000 0.313 216 I C -0.121 176.036 176.117 0.067 0.000 0.998 216 I CA -0.634 60.699 61.300 0.055 0.000 1.140 216 I CB 1.511 39.540 38.000 0.048 0.000 1.327 216 I HN 0.046 nan 8.210 nan 0.000 0.491 217 S N 2.185 117.919 115.700 0.057 0.000 2.565 217 S HA 0.775 8.961 4.470 6.194 0.000 0.290 217 S C -0.471 174.161 174.600 0.054 0.000 1.150 217 S CA -0.596 57.640 58.200 0.059 0.000 1.058 217 S CB 1.763 64.993 63.200 0.049 0.000 1.032 217 S HN 0.693 nan 8.310 nan 0.000 0.510 218 V N 0.232 120.181 119.914 0.058 0.000 3.012 218 V HA 0.815 8.651 4.120 6.194 0.000 0.307 218 V C -0.076 176.051 176.094 0.056 0.000 1.166 218 V CA -1.137 61.199 62.300 0.060 0.000 0.974 218 V CB 1.401 33.264 31.823 0.067 0.000 1.040 218 V HN 0.868 nan 8.190 nan 0.000 0.428 219 S N 1.675 117.407 115.700 0.053 0.000 2.614 219 S HA 0.306 8.492 4.470 6.194 0.000 0.265 219 S C 1.333 175.962 174.600 0.047 0.000 1.303 219 S CA 0.530 58.756 58.200 0.044 0.000 1.000 219 S CB 1.316 64.537 63.200 0.034 0.000 0.935 219 S HN 1.384 nan 8.310 nan 0.000 0.551 220 S N 0.847 116.570 115.700 0.037 0.000 2.370 220 S HA -0.152 8.035 4.470 6.194 0.000 0.226 220 S C 1.620 176.241 174.600 0.035 0.000 1.033 220 S CA 1.851 60.072 58.200 0.036 0.000 1.011 220 S CB -0.866 62.349 63.200 0.026 0.000 0.852 220 S HN 0.826 nan 8.310 nan 0.000 0.457 221 E N 1.042 121.258 120.200 0.026 0.000 2.110 221 E HA -0.120 7.946 4.350 6.194 0.000 0.193 221 E C 2.290 178.900 176.600 0.016 0.000 0.988 221 E CA 1.124 57.533 56.400 0.015 0.000 0.804 221 E CB -0.229 29.475 29.700 0.006 0.000 0.745 221 E HN 0.602 nan 8.360 nan 0.000 0.458 222 Q N 0.116 119.940 119.800 0.040 0.000 2.079 222 Q HA -0.086 7.970 4.340 6.194 0.000 0.200 222 Q C 2.301 178.394 176.000 0.156 0.000 0.974 222 Q CA 1.225 57.071 55.803 0.071 0.000 0.840 222 Q CB -0.026 28.776 28.738 0.107 0.000 0.898 222 Q HN 0.167 nan 8.270 nan 0.000 0.430 223 V N 0.852 120.851 119.914 0.141 0.000 2.295 223 V HA -0.246 7.590 4.120 6.194 0.000 0.246 223 V C 2.115 178.285 176.094 0.127 0.000 1.049 223 V CA 1.277 63.672 62.300 0.158 0.000 1.024 223 V CB -0.393 31.486 31.823 0.092 0.000 0.648 223 V HN 0.293 nan 8.190 nan 0.000 0.447 224 L N -0.347 120.915 121.223 0.066 0.000 2.079 224 L HA -0.194 7.862 4.340 6.194 0.000 0.210 224 L C 2.312 179.183 176.870 0.003 0.000 1.081 224 L CA 1.856 56.716 54.840 0.033 0.000 0.752 224 L CB -0.951 41.118 42.059 0.015 0.000 0.896 224 L HN 0.265 nan 8.230 nan 0.000 0.433 225 K N -1.592 118.785 120.400 -0.038 0.000 2.057 225 K HA -0.076 7.960 4.320 6.194 0.000 0.206 225 K C 1.966 178.452 176.600 -0.190 0.000 1.050 225 K CA 1.230 57.428 56.287 -0.149 0.000 0.935 225 K CB -0.282 32.064 32.500 -0.256 0.000 0.715 225 K HN 0.114 nan 8.250 nan 0.000 0.439 226 F N 0.486 120.371 119.950 -0.108 0.000 2.293 226 F HA -0.064 8.195 4.527 6.221 0.000 0.300 226 F C 1.926 177.667 175.800 -0.099 0.000 1.086 226 F CA 0.906 58.822 58.000 -0.139 0.000 1.375 226 F CB 0.135 39.038 39.000 -0.161 0.000 1.045 226 F HN -0.092 nan 8.300 nan 0.000 0.516 227 R N 0.044 120.604 120.500 0.099 0.000 2.276 227 R HA -0.030 8.027 4.340 6.194 0.000 0.203 227 R C 1.526 177.823 176.300 -0.006 0.000 1.017 227 R CA 0.504 56.628 56.100 0.040 0.000 1.010 227 R CB -0.072 30.257 30.300 0.047 0.000 0.900 227 R HN 0.216 nan 8.270 nan 0.000 0.469 228 K N 0.354 120.740 120.400 -0.024 0.000 2.404 228 K HA 0.128 8.164 4.320 6.194 0.000 0.194 228 K C 0.381 176.948 176.600 -0.055 0.000 1.023 228 K CA 0.055 56.318 56.287 -0.040 0.000 1.094 228 K CB 0.296 32.766 32.500 -0.051 0.000 0.841 228 K HN 0.098 nan 8.250 nan 0.000 0.523 229 L N 1.117 122.302 121.223 -0.063 0.000 2.474 229 L HA 0.030 8.086 4.340 6.194 0.000 0.259 229 L C 0.245 177.052 176.870 -0.105 0.000 1.232 229 L CA 0.131 54.930 54.840 -0.069 0.000 0.821 229 L CB 0.247 42.284 42.059 -0.037 0.000 1.108 229 L HN 0.121 nan 8.230 nan 0.000 0.495 230 N N -0.350 118.299 118.700 -0.086 0.000 2.284 230 N HA 0.240 8.696 4.740 6.194 0.000 0.300 230 N C -0.004 175.484 175.510 -0.038 0.000 1.047 230 N CA -0.663 52.349 53.050 -0.063 0.000 0.821 230 N CB 1.718 40.199 38.487 -0.009 0.000 1.337 230 N HN 0.370 nan 8.380 nan 0.000 0.482 231 F N 0.920 120.871 119.950 0.002 0.000 2.206 231 F HA -0.053 8.185 4.527 6.185 0.000 0.298 231 F C 1.760 177.518 175.800 -0.070 0.000 1.090 231 F CA 0.464 58.449 58.000 -0.025 0.000 1.323 231 F CB -0.209 38.799 39.000 0.014 0.000 1.028 231 F HN 0.509 nan 8.300 nan 0.000 0.492 232 N N 0.548 119.342 118.700 0.157 0.000 2.317 232 N HA 0.184 8.640 4.740 6.194 0.000 0.245 232 N C 0.466 175.981 175.510 0.008 0.000 1.294 232 N CA 0.354 53.437 53.050 0.055 0.000 0.924 232 N CB 0.481 39.000 38.487 0.053 0.000 1.186 232 N HN 0.105 nan 8.380 nan 0.000 0.495 233 G N -1.033 107.759 108.800 -0.013 0.000 2.511 233 G HA2 0.181 7.857 3.960 6.194 0.000 0.316 233 G HA3 0.181 7.857 3.960 6.194 0.000 0.316 233 G C -0.553 174.339 174.900 -0.013 0.000 1.210 233 G CA -0.605 44.480 45.100 -0.024 0.000 0.969 233 G HN 0.710 nan 8.290 nan 0.000 0.492 234 E N -0.873 119.317 120.200 -0.016 0.000 2.442 234 E HA 0.294 8.361 4.350 6.194 0.000 0.262 234 E C 1.504 178.099 176.600 -0.008 0.000 1.004 234 E CA 1.180 57.573 56.400 -0.011 0.000 0.928 234 E CB 0.215 29.907 29.700 -0.013 0.000 0.937 234 E HN 0.964 nan 8.360 nan 0.000 0.446 235 G N 3.299 112.096 108.800 -0.005 0.000 2.302 235 G HA2 -0.346 7.330 3.960 6.194 0.000 0.263 235 G HA3 -0.346 7.330 3.960 6.194 0.000 0.263 235 G C 0.103 175.003 174.900 -0.000 0.000 0.995 235 G CA 0.739 45.837 45.100 -0.003 0.000 0.622 235 G HN 0.609 nan 8.290 nan 0.000 0.538 236 E N 1.846 122.046 120.200 0.000 0.000 2.349 236 E HA 0.414 8.481 4.350 6.194 0.000 0.262 236 E C -2.030 174.577 176.600 0.012 0.000 1.088 236 E CA -1.564 54.838 56.400 0.004 0.000 0.899 236 E CB 0.676 30.377 29.700 0.002 0.000 1.044 236 E HN 0.213 nan 8.360 nan 0.000 0.420 237 P HA -0.065 nan 4.420 nan 0.000 0.268 237 P C -0.635 176.686 177.300 0.035 0.000 1.204 237 P CA 0.253 63.367 63.100 0.023 0.000 0.768 237 P CB 0.433 32.147 31.700 0.024 0.000 0.842 238 E N 2.487 122.709 120.200 0.036 0.000 2.417 238 E HA -0.015 8.052 4.350 6.194 0.000 0.261 238 E C -0.651 175.993 176.600 0.073 0.000 1.000 238 E CA 0.162 56.589 56.400 0.046 0.000 0.919 238 E CB 0.139 29.859 29.700 0.033 0.000 0.955 238 E HN 0.338 nan 8.360 nan 0.000 0.455 239 E N 4.889 125.154 120.200 0.107 0.000 2.402 239 E HA 0.204 8.270 4.350 6.194 0.000 0.244 239 E C -0.710 175.999 176.600 0.181 0.000 0.945 239 E CA -0.423 56.087 56.400 0.182 0.000 0.774 239 E CB 1.074 30.926 29.700 0.253 0.000 1.296 239 E HN 0.540 nan 8.360 nan 0.000 0.414 240 L N 2.777 124.061 121.223 0.101 0.000 2.525 240 L HA 0.058 8.114 4.340 6.194 0.000 0.278 240 L C 0.784 177.538 176.870 -0.194 0.000 1.218 240 L CA 0.497 55.329 54.840 -0.013 0.000 0.878 240 L CB 0.211 42.276 42.059 0.011 0.000 1.127 240 L HN 0.549 nan 8.230 nan 0.000 0.492 241 M N 5.747 125.059 119.600 -0.480 0.000 3.237 241 M HA 0.233 8.429 4.480 6.194 0.000 0.266 241 M C -0.704 175.310 176.300 -0.477 0.000 1.456 241 M CA -0.319 54.330 55.300 -1.085 0.000 1.593 241 M CB -0.277 31.853 32.600 -0.782 0.000 1.129 241 M HN 0.431 nan 8.290 nan 0.000 0.547 242 V N -0.506 119.283 119.914 -0.208 0.000 2.914 242 V HA 0.586 8.423 4.120 6.194 0.000 0.314 242 V C -0.115 176.090 176.094 0.186 0.000 1.084 242 V CA -0.950 61.376 62.300 0.043 0.000 0.963 242 V CB 1.876 33.754 31.823 0.091 0.000 1.025 242 V HN 0.639 nan 8.190 nan 0.000 0.432 243 D N 2.133 122.692 120.400 0.266 0.000 2.723 243 D HA -0.148 8.208 4.640 6.194 0.000 0.236 243 D C 0.165 176.393 176.300 -0.121 0.000 1.138 243 D CA 1.359 55.526 54.000 0.279 0.000 0.676 243 D CB -0.913 40.004 40.800 0.194 0.000 1.069 243 D HN 1.056 nan 8.370 nan 0.000 0.430 244 N N 0.547 119.215 118.700 -0.054 0.000 3.209 244 N HA 0.110 8.566 4.740 6.194 0.000 0.309 244 N C -0.147 175.165 175.510 -0.330 0.000 1.384 244 N CA -0.559 52.042 53.050 -0.748 0.000 1.173 244 N CB -0.442 37.958 38.487 -0.145 0.000 1.460 244 N HN 0.412 nan 8.380 nan 0.000 0.534 245 W N -0.598 120.607 121.300 -0.158 0.000 2.844 245 W HA 0.536 8.899 4.660 6.172 0.000 0.340 245 W C -0.585 176.106 176.519 0.288 0.000 1.093 245 W CA -1.025 56.408 57.345 0.146 0.000 1.212 245 W CB 0.843 30.364 29.460 0.103 0.000 1.422 245 W HN -0.125 nan 8.180 nan 0.000 0.515 246 R N 3.030 123.799 120.500 0.448 0.000 2.349 246 R HA 0.435 8.491 4.340 6.194 0.000 0.299 246 R C -2.246 174.228 176.300 0.290 0.000 1.027 246 R CA -1.473 54.769 56.100 0.238 0.000 0.958 246 R CB 1.373 31.809 30.300 0.227 0.000 1.047 246 R HN 0.107 nan 8.270 nan 0.000 0.468 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -1.129 176.227 177.300 0.094 0.000 1.246 247 P CA -0.371 62.886 63.100 0.263 0.000 0.795 247 P CB 0.642 32.438 31.700 0.159 0.000 1.006 248 A N 2.015 124.874 122.820 0.064 0.000 2.567 248 A HA 0.058 8.094 4.320 6.194 0.000 0.240 248 A C 0.351 177.917 177.584 -0.030 0.000 1.053 248 A CA 0.355 52.380 52.037 -0.018 0.000 0.755 248 A CB -0.601 18.382 19.000 -0.028 0.000 0.978 248 A HN 0.388 nan 8.150 nan 0.000 0.507 249 Q N 1.453 121.225 119.800 -0.048 0.000 2.204 249 Q HA 0.435 8.492 4.340 6.194 0.000 0.254 249 Q C -2.462 173.514 176.000 -0.040 0.000 0.981 249 Q CA -2.161 53.621 55.803 -0.034 0.000 0.897 249 Q CB 0.171 28.904 28.738 -0.008 0.000 1.273 249 Q HN 0.481 nan 8.270 nan 0.000 0.464 250 P HA -0.062 nan 4.420 nan 0.000 0.261 250 P C 0.582 177.866 177.300 -0.028 0.000 1.183 250 P CA 0.021 63.104 63.100 -0.029 0.000 0.761 250 P CB 0.377 32.065 31.700 -0.020 0.000 0.785 251 L N 4.051 125.247 121.223 -0.047 0.000 2.131 251 L HA -0.119 7.937 4.340 6.194 0.000 0.210 251 L C 0.820 177.684 176.870 -0.011 0.000 1.092 251 L CA 1.544 56.352 54.840 -0.053 0.000 0.759 251 L CB -0.755 41.257 42.059 -0.078 0.000 0.903 251 L HN 0.351 nan 8.230 nan 0.000 0.435 252 K N 0.916 121.311 120.400 -0.008 0.000 3.071 252 K HA -0.271 7.765 4.320 6.194 0.000 0.265 252 K C 0.226 176.832 176.600 0.010 0.000 1.060 252 K CA 0.830 57.120 56.287 0.005 0.000 0.767 252 K CB -2.321 30.191 32.500 0.020 0.000 1.241 252 K HN 0.691 nan 8.250 nan 0.000 0.486 253 N N -1.452 117.248 118.700 -0.000 0.000 2.800 253 N HA -0.189 8.267 4.740 6.194 0.000 0.250 253 N C 0.151 175.670 175.510 0.015 0.000 1.078 253 N CA 1.368 54.419 53.050 0.002 0.000 0.804 253 N CB -0.683 37.807 38.487 0.006 0.000 1.135 253 N HN 0.511 nan 8.380 nan 0.000 0.565 254 R N 0.479 120.994 120.500 0.025 0.000 2.774 254 R HA 0.156 8.212 4.340 6.194 0.000 0.269 254 R C 0.697 177.023 176.300 0.043 0.000 1.068 254 R CA 0.113 56.248 56.100 0.058 0.000 1.180 254 R CB 0.437 30.801 30.300 0.107 0.000 1.077 254 R HN 0.037 nan 8.270 nan 0.000 0.513 255 Q N 2.449 122.292 119.800 0.071 0.000 2.347 255 Q HA 0.286 8.342 4.340 6.194 0.000 0.262 255 Q C -0.856 175.205 176.000 0.102 0.000 0.980 255 Q CA -0.359 55.479 55.803 0.058 0.000 0.867 255 Q CB 1.299 30.066 28.738 0.049 0.000 1.242 255 Q HN 0.493 nan 8.270 nan 0.000 0.453 256 I N 4.088 124.698 120.570 0.068 0.000 2.325 256 I HA 0.256 8.142 4.170 6.194 0.000 0.291 256 I C 0.170 176.365 176.117 0.129 0.000 1.019 256 I CA -0.662 60.711 61.300 0.121 0.000 1.302 256 I CB 0.725 38.728 38.000 0.005 0.000 1.401 256 I HN 0.098 nan 8.210 nan 0.000 0.485 257 K N 5.039 125.552 120.400 0.188 0.000 2.164 257 K HA 0.735 8.771 4.320 6.194 0.000 0.258 257 K C -0.472 176.224 176.600 0.160 0.000 0.951 257 K CA -0.632 55.730 56.287 0.125 0.000 0.844 257 K CB 2.156 34.703 32.500 0.078 0.000 1.099 257 K HN 0.672 nan 8.250 nan 0.000 0.435 258 A N 0.654 123.485 122.820 0.019 0.000 2.312 258 A HA 0.404 8.440 4.320 6.194 0.000 0.328 258 A C 0.810 178.210 177.584 -0.306 0.000 1.158 258 A CA -0.319 51.573 52.037 -0.242 0.000 0.821 258 A CB 0.595 19.279 19.000 -0.527 0.000 1.170 258 A HN 0.725 nan 8.150 nan 0.000 0.490 259 S N 0.181 115.579 115.700 -0.504 0.000 2.548 259 S HA 0.309 8.495 4.470 6.194 0.000 0.215 259 S C 0.126 174.749 174.600 0.039 0.000 0.976 259 S CA 0.056 58.038 58.200 -0.363 0.000 0.908 259 S CB -0.634 61.971 63.200 -0.992 0.000 0.781 259 S HN 0.941 nan 8.310 nan 0.000 0.519 260 F N -0.016 119.879 119.950 -0.093 0.000 2.598 260 F HA 0.812 9.052 4.527 6.189 0.000 0.327 260 F C -0.093 175.519 175.800 -0.314 0.000 1.057 260 F CA -1.695 56.198 58.000 -0.178 0.000 0.957 260 F CB 0.982 39.859 39.000 -0.206 0.000 1.278 260 F HN -0.320 nan 8.300 nan 0.000 0.484 261 K N 0.000 120.166 120.400 -0.390 0.000 2.780 261 K HA 0.000 8.036 4.320 6.194 0.000 0.191 261 K CA 0.000 55.982 56.287 -0.508 0.000 0.838 261 K CB 0.000 32.183 32.500 -0.528 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543