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 1lt4_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTK LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGcGXXXXX XXGDTcNEET DATA SEQUENCE QNLSTIYLRE YQSKVKRQIF SDYQSEVDIY NRI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.116 176.300 -0.307 0.000 0.893 4 R CA 0.000 55.947 56.100 -0.254 0.000 0.921 4 R CB 0.000 30.092 30.300 -0.347 0.000 0.687 5 L N 1.819 122.804 121.223 -0.396 0.000 2.319 5 L HA 0.669 5.010 4.340 0.002 0.000 0.267 5 L C -0.891 175.684 176.870 -0.493 0.000 1.011 5 L CA -1.024 53.668 54.840 -0.247 0.000 0.818 5 L CB 1.361 43.378 42.059 -0.070 0.000 1.316 5 L HN 0.471 nan 8.230 nan 0.000 0.432 6 Y N 0.314 120.688 120.300 0.122 0.000 2.477 6 Y HA 0.655 5.206 4.550 0.001 0.000 0.347 6 Y C -0.413 175.594 175.900 0.179 0.000 0.981 6 Y CA -0.810 57.390 58.100 0.168 0.000 1.033 6 Y CB 2.103 40.658 38.460 0.158 0.000 1.245 6 Y HN 0.395 nan 8.280 nan 0.000 0.455 7 R N 1.823 122.546 120.500 0.371 0.000 2.515 7 R HA 0.817 5.158 4.340 0.002 0.000 0.291 7 R C -1.561 174.949 176.300 0.350 0.000 1.046 7 R CA -0.701 55.586 56.100 0.311 0.000 0.914 7 R CB 1.215 31.671 30.300 0.260 0.000 1.191 7 R HN 0.863 nan 8.270 nan 0.000 0.435 8 A N 3.375 126.357 122.820 0.270 0.000 2.366 8 A HA 0.359 4.680 4.320 0.002 0.000 0.272 8 A C -0.706 176.985 177.584 0.178 0.000 1.135 8 A CA 0.006 52.204 52.037 0.268 0.000 0.804 8 A CB 0.627 19.739 19.000 0.187 0.000 1.064 8 A HN 0.775 nan 8.150 nan 0.000 0.499 9 D N 1.023 121.564 120.400 0.234 0.000 2.886 9 D HA 0.196 4.837 4.640 0.002 0.000 0.216 9 D C 0.852 177.204 176.300 0.086 0.000 1.256 9 D CA 0.331 54.406 54.000 0.125 0.000 0.844 9 D CB 1.977 42.953 40.800 0.293 0.000 1.669 9 D HN 0.441 nan 8.370 nan 0.000 0.513 10 S N 2.547 118.102 115.700 -0.242 0.000 2.453 10 S HA 0.027 4.498 4.470 0.002 0.000 0.231 10 S C 0.893 175.485 174.600 -0.014 0.000 1.005 10 S CA 0.153 58.163 58.200 -0.318 0.000 0.949 10 S CB 0.049 62.674 63.200 -0.959 0.000 0.774 10 S HN 0.350 nan 8.310 nan 0.000 0.510 11 R N 3.370 123.905 120.500 0.058 0.000 2.351 11 R HA 0.275 4.616 4.340 0.002 0.000 0.318 11 R C -2.466 173.897 176.300 0.105 0.000 1.055 11 R CA -1.578 54.579 56.100 0.095 0.000 0.968 11 R CB 0.182 30.539 30.300 0.096 0.000 0.974 11 R HN 0.382 nan 8.270 nan 0.000 0.439 12 P HA 0.116 nan 4.420 nan 0.000 0.274 12 P C -2.267 174.790 177.300 -0.404 0.000 1.237 12 P CA -1.728 61.184 63.100 -0.313 0.000 0.793 12 P CB 0.850 32.488 31.700 -0.104 0.000 0.977 13 P HA -0.246 nan 4.420 nan 0.000 0.218 13 P C 1.214 178.297 177.300 -0.363 0.000 1.154 13 P CA 1.941 64.610 63.100 -0.720 0.000 0.872 13 P CB -0.252 30.792 31.700 -1.094 0.000 0.790 14 D N -0.870 119.373 120.400 -0.261 0.000 2.269 14 D HA -0.167 4.474 4.640 0.002 0.000 0.208 14 D C 1.832 178.033 176.300 -0.165 0.000 0.963 14 D CA 0.850 54.749 54.000 -0.169 0.000 0.864 14 D CB -0.529 40.212 40.800 -0.099 0.000 0.936 14 D HN 0.314 nan 8.370 nan 0.000 0.505 15 E N 0.274 120.382 120.200 -0.155 0.000 2.051 15 E HA -0.107 4.244 4.350 0.002 0.000 0.189 15 E C 2.187 178.698 176.600 -0.147 0.000 0.979 15 E CA 0.161 56.492 56.400 -0.113 0.000 0.803 15 E CB 0.146 29.807 29.700 -0.065 0.000 0.761 15 E HN 0.017 nan 8.360 nan 0.000 0.451 16 I N 2.056 122.513 120.570 -0.189 0.000 2.264 16 I HA -0.260 3.911 4.170 0.002 0.000 0.248 16 I C 2.396 178.352 176.117 -0.270 0.000 1.111 16 I CA 1.386 62.564 61.300 -0.204 0.000 1.382 16 I CB -1.084 36.756 38.000 -0.267 0.000 1.060 16 I HN 0.177 nan 8.210 nan 0.000 0.418 17 K N 0.819 120.970 120.400 -0.415 0.000 2.062 17 K HA -0.114 4.207 4.320 0.002 0.000 0.205 17 K C 2.252 178.618 176.600 -0.391 0.000 1.051 17 K CA 0.902 56.749 56.287 -0.734 0.000 0.941 17 K CB 0.059 32.162 32.500 -0.662 0.000 0.719 17 K HN 0.234 nan 8.250 nan 0.000 0.440 18 R N -0.070 120.291 120.500 -0.231 0.000 2.096 18 R HA -0.037 4.304 4.340 0.002 0.000 0.235 18 R C 2.165 178.401 176.300 -0.107 0.000 1.127 18 R CA 1.472 57.491 56.100 -0.135 0.000 0.968 18 R CB -0.046 30.199 30.300 -0.092 0.000 0.861 18 R HN 0.101 nan 8.270 nan 0.000 0.440 19 S N -1.089 114.541 115.700 -0.118 0.000 2.496 19 S HA 0.075 4.546 4.470 0.002 0.000 0.224 19 S C 1.274 175.828 174.600 -0.076 0.000 0.996 19 S CA 0.757 58.906 58.200 -0.085 0.000 0.927 19 S CB 0.803 63.961 63.200 -0.071 0.000 0.774 19 S HN 0.652 nan 8.310 nan 0.000 0.524 20 G N 0.651 109.383 108.800 -0.115 0.000 2.157 20 G HA2 0.103 4.064 3.960 0.002 0.000 0.248 20 G HA3 0.103 4.064 3.960 0.002 0.000 0.248 20 G C 0.359 175.186 174.900 -0.122 0.000 0.979 20 G CA -0.206 44.839 45.100 -0.092 0.000 0.650 20 G HN 1.209 nan 8.290 nan 0.000 0.529 21 G N -1.614 107.129 108.800 -0.094 0.000 2.362 21 G HA2 0.446 4.407 3.960 0.002 0.000 0.288 21 G HA3 0.446 4.407 3.960 0.002 0.000 0.288 21 G C -0.907 173.934 174.900 -0.099 0.000 1.305 21 G CA -0.484 44.558 45.100 -0.097 0.000 0.910 21 G HN 0.963 nan 8.290 nan 0.000 0.518 22 L N 1.712 122.866 121.223 -0.116 0.000 2.295 22 L HA 0.422 4.763 4.340 0.002 0.000 0.288 22 L C 0.592 177.480 176.870 0.030 0.000 1.079 22 L CA -0.517 54.273 54.840 -0.084 0.000 0.830 22 L CB 0.734 42.722 42.059 -0.118 0.000 1.200 22 L HN 0.386 nan 8.230 nan 0.000 0.438 23 M N 4.362 124.010 119.600 0.081 0.000 2.359 23 M HA 0.469 4.950 4.480 0.002 0.000 0.322 23 M C -2.221 174.178 176.300 0.166 0.000 1.166 23 M CA -2.494 52.894 55.300 0.146 0.000 1.067 23 M CB 0.524 33.208 32.600 0.140 0.000 1.523 23 M HN 0.123 nan 8.290 nan 0.000 0.467 24 P HA 0.269 nan 4.420 nan 0.000 0.276 24 P C -0.557 176.569 177.300 -0.289 0.000 1.252 24 P CA -0.671 62.392 63.100 -0.062 0.000 0.802 24 P CB 0.502 32.149 31.700 -0.090 0.000 1.035 25 R N 1.282 121.285 120.500 -0.829 0.000 2.485 25 R HA 0.172 4.513 4.340 0.002 0.000 0.304 25 R C 0.840 176.947 176.300 -0.322 0.000 0.934 25 R CA 1.474 57.051 56.100 -0.871 0.000 1.102 25 R CB -1.292 28.426 30.300 -0.969 0.000 0.906 25 R HN 0.850 nan 8.270 nan 0.000 0.407 26 G N 3.044 111.737 108.800 -0.179 0.000 2.147 26 G HA2 -0.285 3.676 3.960 0.002 0.000 0.244 26 G HA3 -0.285 3.676 3.960 0.002 0.000 0.244 26 G C -0.552 174.374 174.900 0.044 0.000 1.005 26 G CA 0.421 45.486 45.100 -0.059 0.000 0.713 26 G HN 0.818 nan 8.290 nan 0.000 0.515 27 H N 0.608 119.633 119.070 -0.076 0.000 2.792 27 H HA 0.497 5.054 4.556 0.002 0.000 0.298 27 H C 1.384 176.702 175.328 -0.016 0.000 1.042 27 H CA -0.443 55.578 56.048 -0.043 0.000 1.300 27 H CB 0.298 30.033 29.762 -0.046 0.000 1.431 27 H HN 0.082 nan 8.280 nan 0.000 0.496 28 N N 3.205 121.792 118.700 -0.188 0.000 2.025 28 N HA -0.113 4.628 4.740 0.002 0.000 0.194 28 N C -0.289 175.100 175.510 -0.203 0.000 1.044 28 N CA 1.244 54.202 53.050 -0.154 0.000 0.851 28 N CB 0.267 38.688 38.487 -0.110 0.000 1.036 28 N HN 0.677 nan 8.380 nan 0.000 0.422 29 E N -1.270 118.721 120.200 -0.348 0.000 2.277 29 E HA 0.140 4.491 4.350 0.002 0.000 0.266 29 E C -0.119 176.282 176.600 -0.332 0.000 0.901 29 E CA -0.657 55.607 56.400 -0.227 0.000 0.782 29 E CB 1.683 31.323 29.700 -0.099 0.000 1.228 29 E HN 0.041 nan 8.360 nan 0.000 0.424 30 Y N 1.503 121.644 120.300 -0.266 0.000 2.181 30 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 30 Y C 1.002 176.813 175.900 -0.148 0.000 1.146 30 Y CA 1.681 59.637 58.100 -0.240 0.000 1.164 30 Y CB 0.144 38.319 38.460 -0.474 0.000 0.982 30 Y HN 0.545 nan 8.280 nan 0.000 0.515 31 F N 0.057 120.035 119.950 0.047 0.000 2.732 31 F HA 0.143 4.670 4.527 0.001 0.000 0.303 31 F C 0.435 176.232 175.800 -0.005 0.000 1.110 31 F CA -0.390 57.595 58.000 -0.024 0.000 1.355 31 F CB -0.665 38.371 39.000 0.061 0.000 1.081 31 F HN -0.103 nan 8.300 nan 0.000 0.565 32 D N 0.606 121.063 120.400 0.095 0.000 2.382 32 D HA 0.043 4.684 4.640 0.002 0.000 0.259 32 D C 1.351 177.745 176.300 0.156 0.000 1.224 32 D CA 0.320 54.357 54.000 0.061 0.000 0.894 32 D CB 0.697 41.434 40.800 -0.105 0.000 1.127 32 D HN -0.103 nan 8.370 nan 0.000 0.487 33 R N 2.934 123.497 120.500 0.106 0.000 2.265 33 R HA 0.170 4.511 4.340 0.002 0.000 0.194 33 R C 1.877 178.216 176.300 0.064 0.000 0.931 33 R CA 0.523 56.673 56.100 0.083 0.000 1.032 33 R CB -0.254 30.080 30.300 0.056 0.000 0.980 33 R HN 0.549 nan 8.270 nan 0.000 0.497 34 G N 0.792 109.626 108.800 0.057 0.000 2.484 34 G HA2 -0.174 3.787 3.960 0.002 0.000 0.215 34 G HA3 -0.174 3.787 3.960 0.002 0.000 0.215 34 G C 0.460 175.387 174.900 0.044 0.000 1.219 34 G CA 0.644 45.768 45.100 0.040 0.000 0.791 34 G HN 0.202 nan 8.290 nan 0.000 0.550 35 T N 1.714 116.303 114.554 0.060 0.000 4.104 35 T HA 0.334 4.685 4.350 0.002 0.000 0.285 35 T C 0.104 174.859 174.700 0.092 0.000 1.346 35 T CA -0.038 62.101 62.100 0.065 0.000 1.158 35 T CB 0.472 69.380 68.868 0.066 0.000 1.290 35 T HN 0.177 nan 8.240 nan 0.000 0.975 36 Q N 3.624 123.451 119.800 0.045 0.000 2.297 36 Q HA 0.314 4.655 4.340 0.002 0.000 0.267 36 Q C 0.132 176.114 176.000 -0.030 0.000 1.006 36 Q CA -0.012 55.794 55.803 0.005 0.000 0.896 36 Q CB 0.363 29.099 28.738 -0.004 0.000 1.186 36 Q HN 0.618 nan 8.270 nan 0.000 0.392 37 M N 1.612 121.152 119.600 -0.100 0.000 2.291 37 M HA 0.365 4.846 4.480 0.002 0.000 0.324 37 M C 0.284 176.529 176.300 -0.091 0.000 1.148 37 M CA -0.538 54.694 55.300 -0.114 0.000 1.104 37 M CB 0.699 33.169 32.600 -0.215 0.000 1.483 37 M HN 0.458 nan 8.290 nan 0.000 0.467 38 N N 1.910 120.572 118.700 -0.063 0.000 2.472 38 N HA 0.400 5.141 4.740 0.002 0.000 0.277 38 N C -1.768 173.723 175.510 -0.031 0.000 1.081 38 N CA -0.262 52.767 53.050 -0.035 0.000 0.973 38 N CB 0.740 39.218 38.487 -0.015 0.000 1.105 38 N HN 0.701 nan 8.380 nan 0.000 0.470 39 I N 2.706 123.267 120.570 -0.016 0.000 2.436 39 I HA 0.328 4.499 4.170 0.002 0.000 0.289 39 I C -0.268 175.907 176.117 0.096 0.000 1.010 39 I CA -0.808 60.502 61.300 0.016 0.000 1.098 39 I CB 1.709 39.663 38.000 -0.078 0.000 1.266 39 I HN 0.488 nan 8.210 nan 0.000 0.434 40 N N 5.372 124.189 118.700 0.195 0.000 2.648 40 N HA 0.111 4.852 4.740 0.002 0.000 0.272 40 N C -0.178 175.351 175.510 0.032 0.000 1.118 40 N CA -0.435 52.684 53.050 0.115 0.000 0.973 40 N CB 2.095 40.618 38.487 0.061 0.000 1.565 40 N HN 0.540 nan 8.380 nan 0.000 0.542 41 L N 5.008 126.130 121.223 -0.168 0.000 2.017 41 L HA -0.007 4.334 4.340 0.002 0.000 0.208 41 L C 1.842 178.544 176.870 -0.279 0.000 1.073 41 L CA 1.893 56.409 54.840 -0.540 0.000 0.745 41 L CB -0.955 40.746 42.059 -0.597 0.000 0.894 41 L HN 0.732 nan 8.230 nan 0.000 0.432 42 Y N 0.553 120.613 120.300 -0.400 0.000 2.145 42 Y HA -0.270 4.281 4.550 0.002 0.000 0.286 42 Y C 2.324 178.094 175.900 -0.216 0.000 1.145 42 Y CA 2.099 59.968 58.100 -0.384 0.000 1.148 42 Y CB -0.433 37.719 38.460 -0.513 0.000 0.981 42 Y HN 0.331 nan 8.280 nan 0.000 0.507 43 D N -1.382 118.972 120.400 -0.077 0.000 2.097 43 D HA -0.220 4.421 4.640 0.002 0.000 0.195 43 D C 2.081 178.318 176.300 -0.106 0.000 0.989 43 D CA 1.977 55.919 54.000 -0.097 0.000 0.827 43 D CB -0.711 40.088 40.800 -0.001 0.000 0.966 43 D HN 0.596 nan 8.370 nan 0.000 0.456 44 H N 0.557 119.543 119.070 -0.140 0.000 2.319 44 H HA -0.040 4.517 4.556 0.002 0.000 0.299 44 H C 1.749 177.001 175.328 -0.127 0.000 1.092 44 H CA 2.397 58.379 56.048 -0.111 0.000 1.302 44 H CB -0.256 29.430 29.762 -0.127 0.000 1.373 44 H HN 0.054 nan 8.280 nan 0.000 0.497 45 A N 0.367 122.991 122.820 -0.326 0.000 2.125 45 A HA -0.093 4.227 4.320 0.002 0.000 0.219 45 A C 2.359 179.770 177.584 -0.288 0.000 1.156 45 A CA 1.445 53.282 52.037 -0.333 0.000 0.671 45 A CB -0.349 18.520 19.000 -0.219 0.000 0.794 45 A HN 0.538 nan 8.150 nan 0.000 0.459 46 R N -0.984 119.328 120.500 -0.313 0.000 2.146 46 R HA 0.076 4.416 4.340 0.002 0.000 0.206 46 R C 1.174 177.436 176.300 -0.062 0.000 1.049 46 R CA 0.443 56.401 56.100 -0.236 0.000 1.029 46 R CB -0.036 30.050 30.300 -0.356 0.000 0.949 46 R HN 0.419 nan 8.270 nan 0.000 0.471 47 G N 2.098 110.833 108.800 -0.108 0.000 2.372 47 G HA2 0.116 4.077 3.960 0.002 0.000 0.286 47 G HA3 0.116 4.077 3.960 0.002 0.000 0.286 47 G C 0.061 174.942 174.900 -0.032 0.000 1.153 47 G CA -0.223 44.846 45.100 -0.052 0.000 0.985 47 G HN 0.145 nan 8.290 nan 0.000 0.429 48 T N 0.740 115.294 114.554 -0.001 0.000 2.899 48 T HA 0.604 4.955 4.350 0.002 0.000 0.284 48 T C -0.067 174.661 174.700 0.047 0.000 1.004 48 T CA -0.606 61.494 62.100 0.000 0.000 1.043 48 T CB 2.064 70.915 68.868 -0.028 0.000 1.013 48 T HN 0.413 nan 8.240 nan 0.000 0.518 49 Q N 0.409 120.258 119.800 0.081 0.000 2.416 49 Q HA 0.623 4.964 4.340 0.002 0.000 0.279 49 Q C -0.651 175.419 176.000 0.116 0.000 1.101 49 Q CA -0.723 55.167 55.803 0.146 0.000 0.830 49 Q CB 2.219 31.120 28.738 0.271 0.000 1.402 49 Q HN 0.962 nan 8.270 nan 0.000 0.445 50 T N -1.767 112.874 114.554 0.144 0.000 2.792 50 T HA 0.623 4.974 4.350 0.002 0.000 0.280 50 T C 0.721 175.499 174.700 0.130 0.000 0.990 50 T CA -0.125 62.034 62.100 0.099 0.000 0.960 50 T CB 1.356 70.271 68.868 0.078 0.000 0.939 50 T HN 0.902 nan 8.240 nan 0.000 0.439 51 G N 1.537 110.349 108.800 0.021 0.000 2.176 51 G HA2 -0.192 3.769 3.960 0.002 0.000 0.253 51 G HA3 -0.192 3.769 3.960 0.002 0.000 0.253 51 G C -0.194 174.409 174.900 -0.496 0.000 0.979 51 G CA -0.105 44.920 45.100 -0.125 0.000 0.641 51 G HN 0.750 nan 8.290 nan 0.000 0.530 52 F N -0.730 119.138 119.950 -0.137 0.000 2.608 52 F HA 0.586 5.114 4.527 0.001 0.000 0.309 52 F C 0.316 176.007 175.800 -0.181 0.000 1.103 52 F CA -0.953 56.879 58.000 -0.282 0.000 0.954 52 F CB 2.056 40.705 39.000 -0.585 0.000 1.267 52 F HN 0.029 nan 8.300 nan 0.000 0.444 53 V N 2.935 122.860 119.914 0.018 0.000 2.686 53 V HA 0.207 4.328 4.120 0.002 0.000 0.295 53 V C 0.724 176.895 176.094 0.128 0.000 1.055 53 V CA -0.612 61.717 62.300 0.049 0.000 1.050 53 V CB 0.953 32.807 31.823 0.053 0.000 0.984 53 V HN 0.634 nan 8.190 nan 0.000 0.482 54 R N 3.229 123.809 120.500 0.133 0.000 3.150 54 R HA -0.166 4.175 4.340 0.002 0.000 0.279 54 R C -0.117 176.420 176.300 0.394 0.000 0.742 54 R CA 0.836 57.041 56.100 0.174 0.000 1.080 54 R CB -0.156 30.137 30.300 -0.012 0.000 0.918 54 R HN 0.837 nan 8.270 nan 0.000 0.386 55 Y N 0.286 120.681 120.300 0.159 0.000 2.863 55 Y HA 0.398 4.949 4.550 0.002 0.000 0.254 55 Y C -0.981 175.018 175.900 0.165 0.000 1.124 55 Y CA -1.468 56.748 58.100 0.192 0.000 1.203 55 Y CB -0.317 38.191 38.460 0.081 0.000 1.269 55 Y HN 0.293 nan 8.280 nan 0.000 0.586 56 D N 1.223 121.707 120.400 0.141 0.000 2.332 56 D HA 0.304 4.945 4.640 0.002 0.000 0.252 56 D C -0.186 176.217 176.300 0.171 0.000 1.050 56 D CA 0.533 54.519 54.000 -0.024 0.000 0.970 56 D CB 0.911 41.679 40.800 -0.053 0.000 1.141 56 D HN 0.277 nan 8.370 nan 0.000 0.485 57 D N 1.140 121.570 120.400 0.051 0.000 2.739 57 D HA -0.113 4.528 4.640 0.002 0.000 0.240 57 D C 0.858 177.236 176.300 0.129 0.000 1.114 57 D CA 1.116 55.172 54.000 0.094 0.000 0.695 57 D CB -1.316 39.568 40.800 0.139 0.000 1.078 57 D HN 0.766 nan 8.370 nan 0.000 0.434 58 G N -1.030 107.766 108.800 -0.007 0.000 2.196 58 G HA2 -0.370 3.591 3.960 0.002 0.000 0.268 58 G HA3 -0.370 3.591 3.960 0.002 0.000 0.268 58 G C 0.019 174.783 174.900 -0.227 0.000 0.975 58 G CA 0.972 45.996 45.100 -0.128 0.000 0.648 58 G HN 0.492 nan 8.290 nan 0.000 0.538 59 Y N -1.435 118.715 120.300 -0.250 0.000 2.524 59 Y HA 0.636 5.187 4.550 0.002 0.000 0.344 59 Y C 0.139 175.904 175.900 -0.225 0.000 1.012 59 Y CA -1.121 56.738 58.100 -0.402 0.000 1.068 59 Y CB 2.416 40.283 38.460 -0.988 0.000 1.249 59 Y HN 0.072 nan 8.280 nan 0.000 0.468 60 V N 2.018 121.980 119.914 0.081 0.000 2.409 60 V HA 0.344 4.465 4.120 0.002 0.000 0.291 60 V C -0.123 176.103 176.094 0.221 0.000 1.020 60 V CA -0.728 61.694 62.300 0.203 0.000 0.848 60 V CB 1.562 33.479 31.823 0.156 0.000 0.990 60 V HN 0.821 nan 8.190 nan 0.000 0.430 61 S N 3.829 119.722 115.700 0.321 0.000 2.601 61 S HA 0.720 5.191 4.470 0.002 0.000 0.271 61 S C 0.069 174.787 174.600 0.196 0.000 1.305 61 S CA 0.123 58.489 58.200 0.277 0.000 1.022 61 S CB 0.966 64.342 63.200 0.292 0.000 0.940 61 S HN 1.097 nan 8.310 nan 0.000 0.525 62 T N 1.539 116.195 114.554 0.169 0.000 2.868 62 T HA 0.579 4.930 4.350 0.002 0.000 0.306 62 T C -1.489 173.304 174.700 0.156 0.000 1.224 62 T CA -1.064 61.132 62.100 0.159 0.000 1.012 62 T CB 1.324 70.268 68.868 0.126 0.000 1.221 62 T HN 0.492 nan 8.240 nan 0.000 0.499 63 K N 1.134 121.647 120.400 0.189 0.000 2.185 63 K HA 0.520 4.841 4.320 0.002 0.000 0.240 63 K C 0.736 177.478 176.600 0.236 0.000 0.983 63 K CA -0.922 55.477 56.287 0.188 0.000 0.873 63 K CB 1.867 34.475 32.500 0.179 0.000 1.118 63 K HN 0.586 nan 8.250 nan 0.000 0.441 64 L N 0.635 121.974 121.223 0.193 0.000 2.599 64 L HA -0.023 4.318 4.340 0.002 0.000 0.230 64 L C 0.713 177.746 176.870 0.271 0.000 1.141 64 L CA 0.308 55.270 54.840 0.203 0.000 0.877 64 L CB -0.041 42.093 42.059 0.125 0.000 1.009 64 L HN 0.642 nan 8.230 nan 0.000 0.447 65 S N -2.597 113.238 115.700 0.225 0.000 2.596 65 S HA 0.269 4.740 4.470 0.002 0.000 0.270 65 S C 0.049 174.356 174.600 -0.488 0.000 1.155 65 S CA -0.798 57.353 58.200 -0.081 0.000 0.827 65 S CB 1.732 64.891 63.200 -0.068 0.000 1.130 65 S HN -0.100 nan 8.310 nan 0.000 0.467 66 L N 1.208 121.824 121.223 -1.011 0.000 2.027 66 L HA 0.181 4.522 4.340 0.002 0.000 0.206 66 L C 2.616 179.321 176.870 -0.274 0.000 1.074 66 L CA 1.688 56.058 54.840 -0.784 0.000 0.745 66 L CB -0.773 40.851 42.059 -0.725 0.000 0.898 66 L HN 0.768 nan 8.230 nan 0.000 0.433 67 R N -0.374 120.005 120.500 -0.202 0.000 2.091 67 R HA -0.093 4.248 4.340 0.002 0.000 0.238 67 R C 2.299 178.615 176.300 0.026 0.000 1.136 67 R CA 1.591 57.659 56.100 -0.052 0.000 0.959 67 R CB -1.158 29.112 30.300 -0.050 0.000 0.856 67 R HN 0.455 nan 8.270 nan 0.000 0.437 68 S N 0.779 116.483 115.700 0.006 0.000 2.368 68 S HA -0.059 4.412 4.470 0.002 0.000 0.224 68 S C 2.058 176.703 174.600 0.075 0.000 1.029 68 S CA 1.043 59.271 58.200 0.046 0.000 0.988 68 S CB -0.173 63.062 63.200 0.057 0.000 0.838 68 S HN 0.468 nan 8.310 nan 0.000 0.462 69 A N 1.591 124.466 122.820 0.092 0.000 1.883 69 A HA -0.214 4.107 4.320 0.002 0.000 0.217 69 A C 1.947 179.631 177.584 0.166 0.000 1.186 69 A CA 1.745 53.874 52.037 0.152 0.000 0.624 69 A CB -1.118 18.014 19.000 0.220 0.000 0.822 69 A HN 0.688 nan 8.150 nan 0.000 0.444 70 H N -0.156 118.936 119.070 0.037 0.000 2.290 70 H HA -0.107 4.450 4.556 0.002 0.000 0.298 70 H C 2.009 177.372 175.328 0.059 0.000 1.087 70 H CA 1.800 57.881 56.048 0.054 0.000 1.291 70 H CB -0.155 29.597 29.762 -0.017 0.000 1.369 70 H HN 0.412 nan 8.280 nan 0.000 0.492 71 L N 0.311 121.515 121.223 -0.033 0.000 2.043 71 L HA -0.222 4.119 4.340 0.002 0.000 0.212 71 L C 3.076 179.900 176.870 -0.077 0.000 1.075 71 L CA 1.136 55.917 54.840 -0.097 0.000 0.752 71 L CB -0.629 41.414 42.059 -0.025 0.000 0.891 71 L HN 0.360 nan 8.230 nan 0.000 0.432 72 A N 0.199 123.006 122.820 -0.021 0.000 1.930 72 A HA -0.090 4.231 4.320 0.002 0.000 0.217 72 A C 2.411 179.954 177.584 -0.068 0.000 1.175 72 A CA 1.593 53.617 52.037 -0.022 0.000 0.627 72 A CB -1.134 17.878 19.000 0.020 0.000 0.815 72 A HN 0.446 nan 8.150 nan 0.000 0.443 73 G N -1.177 107.587 108.800 -0.060 0.000 2.418 73 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 73 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 73 G C 1.558 176.324 174.900 -0.223 0.000 1.158 73 G CA 0.974 45.966 45.100 -0.179 0.000 0.771 73 G HN 0.421 nan 8.290 nan 0.000 0.545 74 Q N 0.557 120.273 119.800 -0.139 0.000 2.124 74 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 74 Q C 2.813 178.758 176.000 -0.091 0.000 0.977 74 Q CA 1.373 57.108 55.803 -0.112 0.000 0.850 74 Q CB -0.648 27.980 28.738 -0.183 0.000 0.901 74 Q HN 0.493 nan 8.270 nan 0.000 0.429 75 S N -0.239 115.404 115.700 -0.094 0.000 2.371 75 S HA -0.010 4.461 4.470 0.002 0.000 0.224 75 S C 1.887 176.444 174.600 -0.072 0.000 1.029 75 S CA 0.661 58.819 58.200 -0.069 0.000 0.978 75 S CB 0.042 63.207 63.200 -0.058 0.000 0.833 75 S HN 0.324 nan 8.310 nan 0.000 0.466 76 I N 0.230 120.738 120.570 -0.105 0.000 2.731 76 I HA 0.137 4.308 4.170 0.002 0.000 0.260 76 I C 0.990 177.027 176.117 -0.133 0.000 1.138 76 I CA 0.656 61.891 61.300 -0.109 0.000 1.461 76 I CB 0.035 37.964 38.000 -0.117 0.000 1.128 76 I HN 0.175 nan 8.210 nan 0.000 0.438 77 L N 0.728 121.808 121.223 -0.238 0.000 2.872 77 L HA 0.155 4.496 4.340 0.002 0.000 0.245 77 L C 2.147 179.001 176.870 -0.027 0.000 1.211 77 L CA -0.063 54.633 54.840 -0.241 0.000 1.013 77 L CB -0.055 41.487 42.059 -0.862 0.000 1.326 77 L HN 0.184 nan 8.230 nan 0.000 0.525 78 S N -0.248 115.445 115.700 -0.011 0.000 2.400 78 S HA -0.203 4.268 4.470 0.002 0.000 0.234 78 S C 1.688 176.338 174.600 0.084 0.000 1.049 78 S CA 1.425 59.651 58.200 0.044 0.000 1.039 78 S CB -0.663 62.542 63.200 0.009 0.000 0.856 78 S HN 0.491 nan 8.310 nan 0.000 0.465 79 G N -0.363 108.468 108.800 0.052 0.000 3.518 79 G HA2 0.400 4.361 3.960 0.002 0.000 0.273 79 G HA3 0.400 4.361 3.960 0.002 0.000 0.273 79 G C -0.588 174.251 174.900 -0.102 0.000 1.199 79 G CA -0.521 44.564 45.100 -0.025 0.000 0.899 79 G HN 0.466 nan 8.290 nan 0.000 0.533 80 Y N 0.180 120.498 120.300 0.031 0.000 2.331 80 Y HA 0.285 4.836 4.550 0.001 0.000 0.338 80 Y C 1.555 177.485 175.900 0.051 0.000 0.992 80 Y CA -0.431 57.693 58.100 0.040 0.000 1.121 80 Y CB 2.186 40.676 38.460 0.050 0.000 1.184 80 Y HN 0.092 nan 8.280 nan 0.000 0.469 81 S N 1.026 116.781 115.700 0.092 0.000 2.419 81 S HA -0.062 4.409 4.470 0.002 0.000 0.233 81 S C 0.322 174.752 174.600 -0.282 0.000 1.016 81 S CA 1.282 59.423 58.200 -0.099 0.000 0.974 81 S CB -0.084 63.049 63.200 -0.112 0.000 0.786 81 S HN 0.713 nan 8.310 nan 0.000 0.492 82 T N 0.719 115.220 114.554 -0.088 0.000 2.923 82 T HA 0.626 4.977 4.350 0.002 0.000 0.311 82 T C -1.134 173.512 174.700 -0.089 0.000 1.183 82 T CA -0.807 61.157 62.100 -0.227 0.000 1.020 82 T CB 1.960 70.659 68.868 -0.281 0.000 1.165 82 T HN 0.362 nan 8.240 nan 0.000 0.482 83 Y N -0.653 119.392 120.300 -0.424 0.000 2.750 83 Y HA 0.773 5.324 4.550 0.002 0.000 0.335 83 Y C -2.435 173.096 175.900 -0.615 0.000 1.252 83 Y CA -1.769 56.078 58.100 -0.421 0.000 1.064 83 Y CB 0.760 39.041 38.460 -0.299 0.000 1.321 83 Y HN 0.612 nan 8.280 nan 0.000 0.451 84 Y N 0.973 121.309 120.300 0.060 0.000 2.562 84 Y HA 0.758 5.309 4.550 0.001 0.000 0.343 84 Y C -0.583 175.321 175.900 0.006 0.000 1.025 84 Y CA -1.582 56.441 58.100 -0.127 0.000 1.082 84 Y CB 2.185 40.350 38.460 -0.491 0.000 1.264 84 Y HN 0.552 nan 8.280 nan 0.000 0.478 85 I N 2.578 123.240 120.570 0.154 0.000 2.420 85 I HA 0.247 4.418 4.170 0.002 0.000 0.282 85 I C -1.339 174.937 176.117 0.265 0.000 1.019 85 I CA -0.704 60.766 61.300 0.284 0.000 1.130 85 I CB 0.696 38.896 38.000 0.334 0.000 1.262 85 I HN 0.504 nan 8.210 nan 0.000 0.454 86 Y N 5.102 125.624 120.300 0.370 0.000 2.319 86 Y HA 0.295 4.846 4.550 0.001 0.000 0.328 86 Y C 0.405 176.446 175.900 0.235 0.000 1.133 86 Y CA -0.473 57.817 58.100 0.316 0.000 1.265 86 Y CB 1.055 39.639 38.460 0.208 0.000 1.218 86 Y HN 0.180 nan 8.280 nan 0.000 0.508 87 V N 6.002 126.085 119.914 0.283 0.000 2.350 87 V HA 0.331 4.452 4.120 0.002 0.000 0.276 87 V C -0.173 175.910 176.094 -0.018 0.000 1.028 87 V CA -0.651 61.660 62.300 0.018 0.000 0.860 87 V CB 0.353 32.224 31.823 0.080 0.000 0.990 87 V HN 0.522 nan 8.190 nan 0.000 0.453 88 I N 3.806 124.287 120.570 -0.148 0.000 2.474 88 I HA 0.712 4.883 4.170 0.002 0.000 0.294 88 I C 0.609 176.629 176.117 -0.161 0.000 1.005 88 I CA -0.445 60.792 61.300 -0.106 0.000 1.113 88 I CB 1.859 39.819 38.000 -0.067 0.000 1.289 88 I HN 0.628 nan 8.210 nan 0.000 0.436 89 A N 3.430 126.175 122.820 -0.126 0.000 2.351 89 A HA 0.562 4.883 4.320 0.002 0.000 0.257 89 A C 0.373 177.894 177.584 -0.105 0.000 1.087 89 A CA -0.343 51.635 52.037 -0.099 0.000 0.798 89 A CB 0.049 19.070 19.000 0.037 0.000 1.033 89 A HN 0.767 nan 8.150 nan 0.000 0.488 90 T N -0.642 113.883 114.554 -0.049 0.000 2.913 90 T HA 0.649 5.000 4.350 0.002 0.000 0.297 90 T C -0.038 174.678 174.700 0.027 0.000 1.029 90 T CA 0.144 62.225 62.100 -0.032 0.000 1.104 90 T CB 1.190 70.042 68.868 -0.027 0.000 0.964 90 T HN 2.008 nan 8.240 nan 0.000 0.532 91 A N 2.997 125.824 122.820 0.011 0.000 2.586 91 A HA 0.700 5.021 4.320 0.002 0.000 0.291 91 A C -2.609 174.955 177.584 -0.035 0.000 1.062 91 A CA -1.478 50.611 52.037 0.088 0.000 0.666 91 A CB 0.826 20.011 19.000 0.309 0.000 1.281 91 A HN 0.516 nan 8.150 nan 0.000 0.421 92 P HA -0.079 nan 4.420 nan 0.000 0.242 92 P C 0.238 177.402 177.300 -0.227 0.000 1.198 92 P CA 0.958 64.000 63.100 -0.098 0.000 0.756 92 P CB -0.259 31.461 31.700 0.033 0.000 0.911 93 N N -1.380 117.078 118.700 -0.404 0.000 2.299 93 N HA 0.025 4.766 4.740 0.002 0.000 0.187 93 N C 0.442 175.757 175.510 -0.325 0.000 1.099 93 N CA 0.226 52.995 53.050 -0.469 0.000 0.867 93 N CB -0.237 37.669 38.487 -0.969 0.000 0.974 93 N HN 0.086 nan 8.380 nan 0.000 0.477 94 M N 0.828 120.207 119.600 -0.368 0.000 2.300 94 M HA 0.374 4.855 4.480 0.002 0.000 0.348 94 M C -1.186 174.837 176.300 -0.462 0.000 1.151 94 M CA -0.377 54.779 55.300 -0.240 0.000 1.046 94 M CB 0.851 33.370 32.600 -0.135 0.000 1.647 94 M HN -0.172 nan 8.290 nan 0.000 0.451 95 F N 1.540 121.499 119.950 0.015 0.000 2.529 95 F HA 0.320 4.848 4.527 0.002 0.000 0.320 95 F C 0.637 176.433 175.800 -0.006 0.000 1.118 95 F CA -0.993 57.000 58.000 -0.011 0.000 0.915 95 F CB 1.224 40.211 39.000 -0.021 0.000 1.161 95 F HN 0.509 nan 8.300 nan 0.000 0.445 96 N N 2.572 121.366 118.700 0.158 0.000 2.405 96 N HA 0.053 4.794 4.740 0.002 0.000 0.260 96 N C 0.929 176.502 175.510 0.104 0.000 1.152 96 N CA 0.241 53.354 53.050 0.106 0.000 0.948 96 N CB 1.321 39.851 38.487 0.073 0.000 1.111 96 N HN 0.496 nan 8.380 nan 0.000 0.485 97 V N 4.065 124.027 119.914 0.080 0.000 2.380 97 V HA -0.269 3.852 4.120 0.002 0.000 0.251 97 V C 1.910 178.036 176.094 0.052 0.000 1.063 97 V CA 1.502 63.825 62.300 0.038 0.000 1.055 97 V CB -0.504 31.330 31.823 0.019 0.000 0.657 97 V HN 0.646 nan 8.190 nan 0.000 0.455 98 N N 0.255 118.992 118.700 0.062 0.000 2.166 98 N HA -0.137 4.604 4.740 0.002 0.000 0.186 98 N C 1.528 177.114 175.510 0.126 0.000 1.019 98 N CA 1.534 54.631 53.050 0.078 0.000 0.856 98 N CB -0.403 38.121 38.487 0.061 0.000 0.993 98 N HN 0.501 nan 8.380 nan 0.000 0.426 99 D N -0.154 120.317 120.400 0.118 0.000 2.103 99 D HA -0.044 4.597 4.640 0.002 0.000 0.199 99 D C 2.049 178.482 176.300 0.221 0.000 0.978 99 D CA 0.589 54.674 54.000 0.141 0.000 0.829 99 D CB -0.317 40.534 40.800 0.086 0.000 0.981 99 D HN 0.015 nan 8.370 nan 0.000 0.464 100 V N 0.828 120.847 119.914 0.174 0.000 2.379 100 V HA -0.114 4.007 4.120 0.002 0.000 0.245 100 V C 2.333 178.707 176.094 0.467 0.000 1.044 100 V CA 1.038 63.478 62.300 0.233 0.000 1.036 100 V CB -0.269 31.556 31.823 0.005 0.000 0.664 100 V HN 0.197 nan 8.190 nan 0.000 0.453 101 L N -0.523 120.882 121.223 0.304 0.000 2.567 101 L HA 0.332 4.673 4.340 0.002 0.000 0.225 101 L C 1.730 178.982 176.870 0.637 0.000 1.119 101 L CA 0.613 55.666 54.840 0.356 0.000 0.871 101 L CB -0.906 41.225 42.059 0.120 0.000 1.036 101 L HN 0.528 nan 8.230 nan 0.000 0.459 102 G N 1.447 110.571 108.800 0.541 0.000 2.614 102 G HA2 -0.418 3.543 3.960 0.002 0.000 0.303 102 G HA3 -0.418 3.543 3.960 0.002 0.000 0.303 102 G C 0.892 175.968 174.900 0.293 0.000 1.270 102 G CA 1.062 46.440 45.100 0.462 0.000 0.988 102 G HN 0.249 nan 8.290 nan 0.000 0.551 103 V N -2.665 117.375 119.914 0.210 0.000 3.330 103 V HA 0.119 4.240 4.120 0.002 0.000 0.273 103 V C 1.830 177.761 176.094 -0.273 0.000 1.179 103 V CA 2.392 64.644 62.300 -0.079 0.000 1.174 103 V CB -0.963 30.740 31.823 -0.200 0.000 0.794 103 V HN 0.677 nan 8.190 nan 0.000 0.527 104 Y N 0.078 120.465 120.300 0.145 0.000 2.507 104 Y HA 0.443 4.994 4.550 0.002 0.000 0.254 104 Y C 1.697 177.699 175.900 0.170 0.000 1.171 104 Y CA -0.014 58.180 58.100 0.157 0.000 1.238 104 Y CB 0.160 38.715 38.460 0.159 0.000 1.148 104 Y HN 0.222 nan 8.280 nan 0.000 0.525 105 S N 2.224 118.027 115.700 0.172 0.000 2.466 105 S HA 0.049 4.520 4.470 0.002 0.000 0.286 105 S C -1.485 173.062 174.600 -0.089 0.000 1.221 105 S CA -1.144 57.082 58.200 0.043 0.000 1.091 105 S CB 0.612 63.826 63.200 0.025 0.000 0.956 105 S HN 0.132 nan 8.310 nan 0.000 0.501 106 P HA -0.080 nan 4.420 nan 0.000 0.214 106 P C -0.206 176.721 177.300 -0.622 0.000 1.163 106 P CA 1.271 64.084 63.100 -0.479 0.000 0.883 106 P CB 0.092 31.342 31.700 -0.749 0.000 0.788 107 H N -2.541 116.367 119.070 -0.270 0.000 2.439 107 H HA 0.269 4.826 4.556 0.002 0.000 0.239 107 H C -1.895 173.064 175.328 -0.616 0.000 1.432 107 H CA -2.032 53.672 56.048 -0.574 0.000 1.373 107 H CB 0.446 29.948 29.762 -0.434 0.000 1.463 107 H HN 0.145 nan 8.280 nan 0.000 0.530 108 P HA -0.180 nan 4.420 nan 0.000 0.216 108 P C 1.484 178.683 177.300 -0.168 0.000 1.153 108 P CA 1.282 64.253 63.100 -0.215 0.000 0.848 108 P CB -0.076 31.576 31.700 -0.081 0.000 0.787 109 Y N 0.120 120.461 120.300 0.068 0.000 2.274 109 Y HA -0.077 4.474 4.550 0.002 0.000 0.290 109 Y C 1.887 177.820 175.900 0.054 0.000 1.145 109 Y CA 0.794 58.926 58.100 0.054 0.000 1.203 109 Y CB -2.017 36.469 38.460 0.044 0.000 0.984 109 Y HN 0.020 nan 8.280 nan 0.000 0.533 110 E N 0.405 120.598 120.200 -0.012 0.000 2.204 110 E HA -0.162 4.189 4.350 0.002 0.000 0.194 110 E C 0.156 176.793 176.600 0.061 0.000 0.989 110 E CA 0.829 57.274 56.400 0.076 0.000 0.824 110 E CB -0.163 29.550 29.700 0.022 0.000 0.756 110 E HN 0.516 nan 8.360 nan 0.000 0.477 111 Q N 0.786 120.604 119.800 0.029 0.000 2.453 111 Q HA -0.211 4.130 4.340 0.002 0.000 0.330 111 Q C -1.056 174.984 176.000 0.066 0.000 1.417 111 Q CA 0.478 56.311 55.803 0.049 0.000 0.902 111 Q CB -1.546 27.232 28.738 0.066 0.000 1.154 111 Q HN 0.374 nan 8.270 nan 0.000 0.395 112 E N -0.201 120.036 120.200 0.061 0.000 2.349 112 E HA 0.481 4.832 4.350 0.002 0.000 0.262 112 E C -0.321 176.336 176.600 0.095 0.000 1.088 112 E CA -0.607 55.846 56.400 0.088 0.000 0.899 112 E CB 1.432 31.189 29.700 0.094 0.000 1.044 112 E HN 0.056 nan 8.360 nan 0.000 0.420 113 V N 2.135 122.115 119.914 0.110 0.000 2.409 113 V HA 0.194 4.315 4.120 0.002 0.000 0.290 113 V C -0.571 175.601 176.094 0.130 0.000 1.017 113 V CA -0.640 61.723 62.300 0.105 0.000 0.841 113 V CB 1.624 33.492 31.823 0.075 0.000 1.003 113 V HN 0.581 nan 8.190 nan 0.000 0.426 114 S N 3.269 119.068 115.700 0.164 0.000 2.525 114 S HA 0.785 5.256 4.470 0.002 0.000 0.290 114 S C 0.216 174.970 174.600 0.255 0.000 1.152 114 S CA -0.426 57.896 58.200 0.204 0.000 1.072 114 S CB 1.765 65.052 63.200 0.145 0.000 1.027 114 S HN 0.997 nan 8.310 nan 0.000 0.500 115 A N 2.875 125.801 122.820 0.178 0.000 2.249 115 A HA 0.528 4.849 4.320 0.002 0.000 0.314 115 A C -0.286 177.274 177.584 -0.040 0.000 1.290 115 A CA -0.572 51.507 52.037 0.069 0.000 0.893 115 A CB 0.061 19.063 19.000 0.003 0.000 1.165 115 A HN 0.882 nan 8.150 nan 0.000 0.530 116 L N 3.477 124.606 121.223 -0.157 0.000 2.433 116 L HA 0.457 4.798 4.340 0.002 0.000 0.275 116 L C 1.247 177.935 176.870 -0.303 0.000 1.128 116 L CA 1.534 56.008 54.840 -0.609 0.000 0.875 116 L CB 0.410 42.236 42.059 -0.389 0.000 1.171 116 L HN 1.289 nan 8.230 nan 0.000 0.463 117 G N 2.456 111.051 108.800 -0.342 0.000 2.176 117 G HA2 -0.077 3.884 3.960 0.002 0.000 0.253 117 G HA3 -0.077 3.884 3.960 0.002 0.000 0.253 117 G C 0.618 175.555 174.900 0.061 0.000 0.979 117 G CA -0.149 44.859 45.100 -0.154 0.000 0.641 117 G HN 1.710 nan 8.290 nan 0.000 0.530 118 G N -1.172 107.662 108.800 0.056 0.000 2.498 118 G HA2 0.260 4.221 3.960 0.002 0.000 0.651 118 G HA3 0.260 4.221 3.960 0.002 0.000 0.651 118 G C -0.623 174.326 174.900 0.082 0.000 1.284 118 G CA -0.305 44.871 45.100 0.127 0.000 0.950 118 G HN 1.241 nan 8.290 nan 0.000 0.511 119 I N 1.678 122.232 120.570 -0.026 0.000 2.439 119 I HA 0.341 4.512 4.170 0.002 0.000 0.283 119 I C -2.298 173.643 176.117 -0.294 0.000 1.023 119 I CA -2.088 59.140 61.300 -0.120 0.000 1.100 119 I CB 2.449 40.403 38.000 -0.077 0.000 1.238 119 I HN 0.204 nan 8.210 nan 0.000 0.445 120 P HA -0.081 nan 4.420 nan 0.000 0.268 120 P C 0.247 177.442 177.300 -0.174 0.000 1.208 120 P CA 0.060 62.797 63.100 -0.605 0.000 0.777 120 P CB 0.573 32.009 31.700 -0.440 0.000 0.875 121 Y N 2.348 122.523 120.300 -0.208 0.000 2.274 121 Y HA -0.222 4.329 4.550 0.002 0.000 0.290 121 Y C 2.169 178.097 175.900 0.046 0.000 1.145 121 Y CA 2.336 60.398 58.100 -0.064 0.000 1.203 121 Y CB -0.653 37.788 38.460 -0.031 0.000 0.984 121 Y HN 0.353 nan 8.280 nan 0.000 0.533 122 S N -0.890 114.863 115.700 0.089 0.000 2.555 122 S HA -0.179 4.292 4.470 0.002 0.000 0.230 122 S C 1.741 176.420 174.600 0.132 0.000 0.978 122 S CA 1.006 59.273 58.200 0.111 0.000 0.934 122 S CB -0.339 62.968 63.200 0.178 0.000 0.766 122 S HN 0.712 nan 8.310 nan 0.000 0.533 123 Q N 0.257 120.027 119.800 -0.051 0.000 2.356 123 Q HA 0.330 4.671 4.340 0.002 0.000 0.205 123 Q C -0.216 175.724 176.000 -0.099 0.000 0.901 123 Q CA -0.059 55.483 55.803 -0.434 0.000 0.938 123 Q CB 0.176 28.602 28.738 -0.520 0.000 1.081 123 Q HN 0.597 nan 8.270 nan 0.000 0.517 124 I N 1.856 122.428 120.570 0.003 0.000 2.322 124 I HA -0.012 4.158 4.170 0.002 0.000 0.292 124 I C 0.358 176.517 176.117 0.070 0.000 1.060 124 I CA -0.354 60.977 61.300 0.051 0.000 1.309 124 I CB 0.606 38.644 38.000 0.063 0.000 1.415 124 I HN 0.204 nan 8.210 nan 0.000 0.492 125 Y N 7.058 127.228 120.300 -0.216 0.000 2.163 125 Y HA 0.069 4.620 4.550 0.002 0.000 0.288 125 Y C 1.249 176.900 175.900 -0.416 0.000 1.136 125 Y CA 1.385 59.140 58.100 -0.575 0.000 1.147 125 Y CB 0.154 38.228 38.460 -0.644 0.000 0.987 125 Y HN 0.568 nan 8.280 nan 0.000 0.509 126 G N -2.822 105.811 108.800 -0.278 0.000 2.428 126 G HA2 0.396 4.357 3.960 0.002 0.000 0.305 126 G HA3 0.396 4.357 3.960 0.002 0.000 0.305 126 G C -2.145 172.661 174.900 -0.157 0.000 1.260 126 G CA -0.369 44.375 45.100 -0.594 0.000 0.853 126 G HN 0.372 nan 8.290 nan 0.000 0.480 127 W N -2.077 119.096 121.300 -0.212 0.000 3.059 127 W HA 0.795 5.455 4.660 0.001 0.000 0.329 127 W C -2.269 174.122 176.519 -0.214 0.000 1.246 127 W CA -1.820 55.386 57.345 -0.231 0.000 1.190 127 W CB 0.641 29.871 29.460 -0.384 0.000 1.423 127 W HN 0.579 nan 8.180 nan 0.000 0.571 128 Y N 1.078 121.548 120.300 0.282 0.000 2.524 128 Y HA 0.697 5.248 4.550 0.002 0.000 0.344 128 Y C 0.624 176.611 175.900 0.146 0.000 1.012 128 Y CA -1.463 56.772 58.100 0.226 0.000 1.068 128 Y CB 1.980 40.492 38.460 0.085 0.000 1.249 128 Y HN 0.207 nan 8.280 nan 0.000 0.468 129 R N 0.875 121.501 120.500 0.211 0.000 2.486 129 R HA 0.732 5.073 4.340 0.002 0.000 0.286 129 R C -1.458 174.681 176.300 -0.268 0.000 0.999 129 R CA -0.988 55.002 56.100 -0.182 0.000 0.993 129 R CB 1.627 31.826 30.300 -0.168 0.000 1.084 129 R HN 0.375 nan 8.270 nan 0.000 0.487 130 V N 2.561 122.147 119.914 -0.548 0.000 2.444 130 V HA 0.264 4.385 4.120 0.002 0.000 0.294 130 V C -0.790 174.984 176.094 -0.534 0.000 1.022 130 V CA -0.915 61.040 62.300 -0.575 0.000 0.850 130 V CB 1.674 32.880 31.823 -1.029 0.000 0.992 130 V HN 0.790 nan 8.190 nan 0.000 0.426 131 N N 4.658 123.149 118.700 -0.349 0.000 2.446 131 N HA 0.633 5.374 4.740 0.002 0.000 0.265 131 N C -0.659 174.717 175.510 -0.223 0.000 0.975 131 N CA -0.735 52.063 53.050 -0.420 0.000 0.928 131 N CB 0.757 39.047 38.487 -0.329 0.000 1.160 131 N HN 0.584 nan 8.380 nan 0.000 0.495 132 F N 1.467 121.400 119.950 -0.028 0.000 3.074 132 F HA -0.217 4.311 4.527 0.001 0.000 0.287 132 F C 1.534 177.354 175.800 0.033 0.000 0.932 132 F CA 0.867 58.876 58.000 0.016 0.000 0.995 132 F CB -2.097 36.906 39.000 0.005 0.000 0.966 132 F HN 0.831 nan 8.300 nan 0.000 0.721 133 G N -1.914 106.968 108.800 0.137 0.000 2.184 133 G HA2 -0.213 3.748 3.960 0.002 0.000 0.264 133 G HA3 -0.213 3.748 3.960 0.002 0.000 0.264 133 G C 0.027 175.029 174.900 0.171 0.000 0.975 133 G CA 0.013 45.218 45.100 0.174 0.000 0.642 133 G HN 0.824 nan 8.290 nan 0.000 0.536 134 V N 2.103 122.061 119.914 0.073 0.000 2.394 134 V HA 0.522 4.643 4.120 0.002 0.000 0.282 134 V C 0.952 176.982 176.094 -0.106 0.000 1.031 134 V CA -0.811 61.502 62.300 0.021 0.000 0.881 134 V CB 1.665 33.517 31.823 0.048 0.000 0.982 134 V HN 0.308 nan 8.190 nan 0.000 0.451 135 I N 3.709 124.154 120.570 -0.209 0.000 2.471 135 I HA 0.132 4.303 4.170 0.002 0.000 0.286 135 I C 0.304 176.330 176.117 -0.152 0.000 1.079 135 I CA 0.005 61.146 61.300 -0.264 0.000 1.398 135 I CB 0.624 38.355 38.000 -0.449 0.000 1.403 135 I HN 0.596 nan 8.210 nan 0.000 0.530 136 D N 7.361 127.718 120.400 -0.072 0.000 2.352 136 D HA -0.030 4.611 4.640 0.002 0.000 0.245 136 D C 1.302 177.643 176.300 0.070 0.000 1.224 136 D CA -0.332 53.674 54.000 0.011 0.000 0.879 136 D CB 0.820 41.660 40.800 0.068 0.000 1.057 136 D HN 0.510 nan 8.370 nan 0.000 0.491 137 E N 3.540 123.744 120.200 0.007 0.000 2.526 137 E HA -0.231 4.120 4.350 0.002 0.000 0.205 137 E C 0.194 176.884 176.600 0.151 0.000 1.104 137 E CA 0.243 56.661 56.400 0.030 0.000 0.899 137 E CB -0.205 29.475 29.700 -0.033 0.000 0.838 137 E HN 0.386 nan 8.360 nan 0.000 0.564 138 R N 1.281 121.859 120.500 0.129 0.000 2.207 138 R HA 0.224 4.565 4.340 0.002 0.000 0.334 138 R C -0.710 175.522 176.300 -0.114 0.000 1.013 138 R CA -0.748 55.335 56.100 -0.028 0.000 0.858 138 R CB 0.526 30.730 30.300 -0.161 0.000 1.094 138 R HN 0.057 nan 8.270 nan 0.000 0.457 139 L N 5.419 126.517 121.223 -0.208 0.000 2.315 139 L HA 0.226 4.567 4.340 0.002 0.000 0.283 139 L C -1.036 175.503 176.870 -0.553 0.000 1.089 139 L CA -0.047 54.474 54.840 -0.532 0.000 0.833 139 L CB 0.356 42.103 42.059 -0.521 0.000 1.170 139 L HN 0.620 nan 8.230 nan 0.000 0.442 140 H N 4.332 123.039 119.070 -0.605 0.000 2.580 140 H HA 0.492 5.048 4.556 0.001 0.000 0.322 140 H C -0.257 174.475 175.328 -0.993 0.000 1.082 140 H CA -0.185 55.459 56.048 -0.673 0.000 1.383 140 H CB 0.563 29.937 29.762 -0.648 0.000 1.450 140 H HN 0.503 nan 8.280 nan 0.000 0.505 141 R N 2.036 122.129 120.500 -0.679 0.000 2.368 141 R HA 0.172 4.513 4.340 0.002 0.000 0.302 141 R C -0.076 175.802 176.300 -0.702 0.000 1.002 141 R CA -0.889 54.750 56.100 -0.770 0.000 0.929 141 R CB 0.745 30.674 30.300 -0.618 0.000 1.073 141 R HN 0.578 nan 8.270 nan 0.000 0.464 142 N N 1.854 120.123 118.700 -0.718 0.000 2.470 142 N HA 0.002 4.743 4.740 0.002 0.000 0.268 142 N C 0.342 175.751 175.510 -0.169 0.000 1.136 142 N CA 0.240 53.067 53.050 -0.371 0.000 0.961 142 N CB 0.870 39.210 38.487 -0.244 0.000 1.067 142 N HN 0.467 nan 8.380 nan 0.000 0.468 143 R N 2.309 122.789 120.500 -0.032 0.000 2.189 143 R HA 0.028 4.369 4.340 0.002 0.000 0.218 143 R C 0.493 176.832 176.300 0.064 0.000 1.074 143 R CA 0.997 57.108 56.100 0.017 0.000 0.991 143 R CB 0.185 30.520 30.300 0.059 0.000 0.883 143 R HN 0.666 nan 8.270 nan 0.000 0.457 144 E N 0.171 120.423 120.200 0.087 0.000 2.419 144 E HA -0.017 4.334 4.350 0.002 0.000 0.190 144 E C -0.775 175.876 176.600 0.086 0.000 1.040 144 E CA -0.326 56.139 56.400 0.108 0.000 0.900 144 E CB 0.219 30.056 29.700 0.228 0.000 1.054 144 E HN 0.223 nan 8.360 nan 0.000 0.462 145 Y N 2.524 122.800 120.300 -0.039 0.000 2.425 145 Y HA 0.019 4.570 4.550 0.001 0.000 0.331 145 Y C 0.029 175.998 175.900 0.116 0.000 1.157 145 Y CA -0.704 57.410 58.100 0.024 0.000 1.372 145 Y CB 0.526 38.978 38.460 -0.014 0.000 1.253 145 Y HN -0.184 nan 8.280 nan 0.000 0.536 146 R N 5.765 126.015 120.500 -0.416 0.000 2.408 146 R HA 0.054 4.395 4.340 0.002 0.000 0.308 146 R C 0.222 176.208 176.300 -0.523 0.000 1.210 146 R CA -0.125 55.795 56.100 -0.299 0.000 1.115 146 R CB 0.260 30.470 30.300 -0.149 0.000 1.127 146 R HN 0.893 nan 8.270 nan 0.000 0.523 147 D N 2.293 122.497 120.400 -0.326 0.000 2.097 147 D HA -0.167 4.474 4.640 0.002 0.000 0.195 147 D C 1.807 178.101 176.300 -0.011 0.000 0.989 147 D CA 1.353 55.320 54.000 -0.054 0.000 0.827 147 D CB 0.304 41.231 40.800 0.212 0.000 0.966 147 D HN 0.407 nan 8.370 nan 0.000 0.456 148 R N -1.333 119.157 120.500 -0.018 0.000 2.083 148 R HA -0.222 4.119 4.340 0.002 0.000 0.237 148 R C 2.245 178.525 176.300 -0.033 0.000 1.137 148 R CA 1.359 57.454 56.100 -0.008 0.000 0.951 148 R CB -0.555 29.743 30.300 -0.003 0.000 0.851 148 R HN 0.305 nan 8.270 nan 0.000 0.434 149 Y N -0.018 120.147 120.300 -0.225 0.000 2.109 149 Y HA -0.232 4.319 4.550 0.002 0.000 0.285 149 Y C 1.624 177.314 175.900 -0.350 0.000 1.131 149 Y CA 1.739 59.632 58.100 -0.344 0.000 1.121 149 Y CB -0.488 37.645 38.460 -0.545 0.000 0.987 149 Y HN 0.086 nan 8.280 nan 0.000 0.495 150 Y N 0.123 120.338 120.300 -0.143 0.000 2.561 150 Y HA -0.017 4.534 4.550 0.001 0.000 0.291 150 Y C 2.550 178.411 175.900 -0.064 0.000 1.141 150 Y CA 0.878 58.897 58.100 -0.135 0.000 1.303 150 Y CB -0.618 37.819 38.460 -0.038 0.000 1.015 150 Y HN 0.091 nan 8.280 nan 0.000 0.547 151 R N 1.446 121.985 120.500 0.065 0.000 2.119 151 R HA -0.198 4.143 4.340 0.002 0.000 0.246 151 R C 1.044 177.353 176.300 0.015 0.000 1.146 151 R CA 2.089 58.228 56.100 0.065 0.000 0.962 151 R CB -0.254 30.067 30.300 0.035 0.000 0.863 151 R HN 0.494 nan 8.270 nan 0.000 0.442 152 N N -0.143 118.530 118.700 -0.045 0.000 2.214 152 N HA 0.059 4.800 4.740 0.002 0.000 0.214 152 N C -0.071 175.397 175.510 -0.070 0.000 1.132 152 N CA -0.092 52.925 53.050 -0.056 0.000 0.856 152 N CB 0.502 38.945 38.487 -0.073 0.000 1.020 152 N HN 0.152 nan 8.380 nan 0.000 0.509 153 L N 0.213 121.401 121.223 -0.059 0.000 2.387 153 L HA 0.449 4.790 4.340 0.002 0.000 0.266 153 L C 0.163 177.031 176.870 -0.003 0.000 1.059 153 L CA -0.679 54.133 54.840 -0.046 0.000 0.801 153 L CB 0.982 43.013 42.059 -0.046 0.000 1.223 153 L HN 0.033 nan 8.230 nan 0.000 0.456 154 N N -0.275 118.419 118.700 -0.010 0.000 2.774 154 N HA 0.432 5.173 4.740 0.002 0.000 0.264 154 N C -0.836 174.649 175.510 -0.042 0.000 1.415 154 N CA -0.621 52.417 53.050 -0.019 0.000 0.815 154 N CB 1.970 40.444 38.487 -0.022 0.000 1.514 154 N HN 0.235 nan 8.380 nan 0.000 0.523 155 I N 1.302 121.836 120.570 -0.060 0.000 3.003 155 I HA -0.019 4.152 4.170 0.002 0.000 0.294 155 I C 1.186 177.212 176.117 -0.152 0.000 1.237 155 I CA -0.072 61.159 61.300 -0.116 0.000 1.417 155 I CB -0.567 37.385 38.000 -0.081 0.000 1.340 155 I HN 0.483 nan 8.210 nan 0.000 0.594 156 A N 7.877 130.515 122.820 -0.304 0.000 2.401 156 A HA 0.473 4.794 4.320 0.002 0.000 0.259 156 A C -1.992 175.500 177.584 -0.154 0.000 1.103 156 A CA -1.105 50.763 52.037 -0.281 0.000 0.789 156 A CB -0.467 18.157 19.000 -0.628 0.000 1.035 156 A HN 0.569 nan 8.150 nan 0.000 0.491 157 P HA 0.148 nan 4.420 nan 0.000 0.271 157 P C 0.845 178.113 177.300 -0.053 0.000 1.218 157 P CA 0.445 63.524 63.100 -0.035 0.000 0.780 157 P CB 1.051 32.743 31.700 -0.014 0.000 0.901 158 A N 3.246 126.000 122.820 -0.109 0.000 1.958 158 A HA -0.256 4.065 4.320 0.002 0.000 0.221 158 A C 2.065 179.167 177.584 -0.804 0.000 1.178 158 A CA 1.848 53.690 52.037 -0.326 0.000 0.642 158 A CB -1.269 17.574 19.000 -0.262 0.000 0.816 158 A HN 0.668 nan 8.150 nan 0.000 0.453 159 E N -0.507 119.388 120.200 -0.507 0.000 2.160 159 E HA -0.202 4.149 4.350 0.002 0.000 0.195 159 E C 0.845 177.262 176.600 -0.306 0.000 0.991 159 E CA 1.201 57.361 56.400 -0.401 0.000 0.810 159 E CB -0.160 29.533 29.700 -0.011 0.000 0.742 159 E HN 0.567 nan 8.360 nan 0.000 0.466 160 D N -1.089 119.238 120.400 -0.122 0.000 2.349 160 D HA -0.003 4.638 4.640 0.002 0.000 0.215 160 D C 1.508 177.809 176.300 0.002 0.000 1.016 160 D CA 0.459 54.489 54.000 0.051 0.000 0.870 160 D CB 0.352 41.283 40.800 0.218 0.000 0.917 160 D HN 0.233 nan 8.370 nan 0.000 0.524 161 G N -0.721 107.973 108.800 -0.176 0.000 2.833 161 G HA2 -0.115 3.846 3.960 0.002 0.000 0.210 161 G HA3 -0.115 3.846 3.960 0.002 0.000 0.210 161 G C 1.027 175.773 174.900 -0.257 0.000 1.139 161 G CA -0.153 44.706 45.100 -0.401 0.000 0.771 161 G HN 0.115 nan 8.290 nan 0.000 0.535 162 Y N 2.262 122.495 120.300 -0.113 0.000 2.114 162 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 162 Y C 2.886 178.921 175.900 0.224 0.000 1.165 162 Y CA 1.527 59.651 58.100 0.038 0.000 1.148 162 Y CB -0.443 37.899 38.460 -0.197 0.000 0.972 162 Y HN 0.305 nan 8.280 nan 0.000 0.504 163 R N 0.288 120.966 120.500 0.297 0.000 2.285 163 R HA -0.032 4.309 4.340 0.002 0.000 0.213 163 R C 1.132 177.551 176.300 0.199 0.000 1.068 163 R CA 1.306 57.596 56.100 0.316 0.000 1.004 163 R CB -0.683 29.763 30.300 0.243 0.000 0.873 163 R HN 0.363 nan 8.270 nan 0.000 0.467 164 L N 0.334 121.583 121.223 0.042 0.000 2.693 164 L HA 0.333 4.674 4.340 0.002 0.000 0.235 164 L C 2.278 179.077 176.870 -0.118 0.000 1.127 164 L CA 0.108 54.899 54.840 -0.082 0.000 0.914 164 L CB 0.300 42.170 42.059 -0.315 0.000 1.193 164 L HN 0.196 nan 8.230 nan 0.000 0.502 165 A N 0.713 123.485 122.820 -0.080 0.000 1.958 165 A HA -0.165 4.156 4.320 0.002 0.000 0.221 165 A C 2.024 179.308 177.584 -0.501 0.000 1.178 165 A CA 1.723 53.535 52.037 -0.376 0.000 0.642 165 A CB -0.826 17.856 19.000 -0.530 0.000 0.816 165 A HN 0.588 nan 8.150 nan 0.000 0.453 166 G N -3.111 105.581 108.800 -0.180 0.000 2.148 166 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 166 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 166 G C 0.039 174.828 174.900 -0.185 0.000 0.981 166 G CA 0.162 45.206 45.100 -0.093 0.000 0.670 166 G HN 0.407 nan 8.290 nan 0.000 0.528 167 F N 2.086 121.755 119.950 -0.468 0.000 2.545 167 F HA 0.368 4.896 4.527 0.002 0.000 0.348 167 F C -0.543 175.131 175.800 -0.210 0.000 1.163 167 F CA -1.366 56.083 58.000 -0.919 0.000 1.331 167 F CB 0.180 38.078 39.000 -1.838 0.000 1.138 167 F HN -0.039 nan 8.300 nan 0.000 0.602 168 P HA 0.038 nan 4.420 nan 0.000 0.272 168 P C -2.153 175.343 177.300 0.327 0.000 1.230 168 P CA -1.260 61.949 63.100 0.182 0.000 0.788 168 P CB 0.430 32.207 31.700 0.129 0.000 0.949 169 P HA -0.224 nan 4.420 nan 0.000 0.218 169 P C 0.522 177.956 177.300 0.224 0.000 1.154 169 P CA 2.006 65.237 63.100 0.219 0.000 0.872 169 P CB -0.356 31.394 31.700 0.082 0.000 0.790 170 D N -3.413 117.069 120.400 0.136 0.000 2.342 170 D HA -0.047 4.594 4.640 0.002 0.000 0.221 170 D C 0.738 177.033 176.300 -0.009 0.000 1.101 170 D CA -0.368 53.668 54.000 0.060 0.000 0.837 170 D CB -1.250 39.559 40.800 0.014 0.000 0.938 170 D HN 0.229 nan 8.370 nan 0.000 0.508 171 H N 2.679 121.681 119.070 -0.113 0.000 2.878 171 H HA -0.026 4.531 4.556 0.002 0.000 0.290 171 H C 1.560 176.588 175.328 -0.500 0.000 1.065 171 H CA 0.071 55.879 56.048 -0.399 0.000 1.477 171 H CB 1.060 30.416 29.762 -0.677 0.000 1.484 171 H HN 0.134 nan 8.280 nan 0.000 0.504 172 Q N 4.494 123.964 119.800 -0.550 0.000 2.250 172 Q HA -0.278 4.063 4.340 0.002 0.000 0.215 172 Q C 1.807 177.571 176.000 -0.393 0.000 1.002 172 Q CA 1.838 57.414 55.803 -0.379 0.000 0.910 172 Q CB -1.117 27.420 28.738 -0.336 0.000 0.939 172 Q HN 0.665 nan 8.270 nan 0.000 0.416 173 A N 0.735 123.079 122.820 -0.794 0.000 1.986 173 A HA -0.159 4.162 4.320 0.002 0.000 0.220 173 A C 1.806 179.097 177.584 -0.489 0.000 1.171 173 A CA 1.366 52.719 52.037 -1.140 0.000 0.640 173 A CB -1.405 15.842 19.000 -2.921 0.000 0.811 173 A HN 0.629 nan 8.150 nan 0.000 0.451 174 W N -1.193 119.902 121.300 -0.341 0.000 2.825 174 W HA 0.043 4.704 4.660 0.002 0.000 0.243 174 W C 1.773 178.262 176.519 -0.049 0.000 1.293 174 W CA 0.242 57.520 57.345 -0.112 0.000 1.403 174 W CB 0.152 29.552 29.460 -0.099 0.000 1.134 174 W HN 0.182 nan 8.180 nan 0.000 0.666 175 R N 0.447 121.037 120.500 0.150 0.000 2.507 175 R HA 0.085 4.426 4.340 0.002 0.000 0.298 175 R C -0.127 176.215 176.300 0.072 0.000 0.999 175 R CA 0.158 56.310 56.100 0.086 0.000 1.082 175 R CB 0.099 30.420 30.300 0.035 0.000 1.246 175 R HN 0.203 nan 8.270 nan 0.000 0.553 176 E N -0.694 119.580 120.200 0.124 0.000 2.429 176 E HA 0.258 4.609 4.350 0.002 0.000 0.276 176 E C -1.107 175.541 176.600 0.080 0.000 0.953 176 E CA -1.029 55.440 56.400 0.115 0.000 0.787 176 E CB 1.115 30.913 29.700 0.163 0.000 1.307 176 E HN -0.153 nan 8.360 nan 0.000 0.458 177 E N 1.798 121.959 120.200 -0.064 0.000 2.415 177 E HA 0.047 4.398 4.350 0.002 0.000 0.263 177 E C -1.652 174.670 176.600 -0.463 0.000 0.995 177 E CA -1.127 55.127 56.400 -0.243 0.000 0.915 177 E CB 0.853 30.465 29.700 -0.146 0.000 0.951 177 E HN 0.388 nan 8.360 nan 0.000 0.449 178 P HA 0.109 nan 4.420 nan 0.000 0.280 178 P C 0.586 177.588 177.300 -0.497 0.000 1.431 178 P CA -0.078 62.634 63.100 -0.648 0.000 1.058 178 P CB 0.218 31.491 31.700 -0.712 0.000 1.521 179 W N 0.077 121.269 121.300 -0.179 0.000 2.436 179 W HA 0.034 4.695 4.660 0.002 0.000 0.284 179 W C 1.933 178.601 176.519 0.249 0.000 1.225 179 W CA 0.136 57.551 57.345 0.117 0.000 1.271 179 W CB -0.930 28.577 29.460 0.078 0.000 1.114 179 W HN -0.002 nan 8.180 nan 0.000 0.559 180 I N 0.800 121.496 120.570 0.211 0.000 2.194 180 I HA -0.350 3.821 4.170 0.002 0.000 0.246 180 I C 2.176 178.307 176.117 0.023 0.000 1.093 180 I CA 1.748 63.089 61.300 0.069 0.000 1.355 180 I CB -0.270 37.665 38.000 -0.108 0.000 1.046 180 I HN -0.086 nan 8.210 nan 0.000 0.413 181 H N -0.824 118.283 119.070 0.061 0.000 2.556 181 H HA 0.025 4.582 4.556 0.002 0.000 0.268 181 H C 0.697 175.837 175.328 -0.313 0.000 0.996 181 H CA 0.829 56.793 56.048 -0.140 0.000 1.157 181 H CB -0.326 29.291 29.762 -0.242 0.000 1.355 181 H HN 0.628 nan 8.280 nan 0.000 0.597 182 H N -1.412 117.796 119.070 0.230 0.000 3.398 182 H HA 0.430 4.987 4.556 0.002 0.000 0.260 182 H C 0.705 176.107 175.328 0.123 0.000 1.189 182 H CA 0.151 56.334 56.048 0.224 0.000 1.145 182 H CB 0.751 30.718 29.762 0.343 0.000 1.599 182 H HN 0.188 nan 8.280 nan 0.000 0.615 183 A N 2.440 125.300 122.820 0.068 0.000 2.548 183 A HA 0.194 4.515 4.320 0.002 0.000 0.247 183 A C -1.981 175.369 177.584 -0.390 0.000 1.067 183 A CA -0.819 50.928 52.037 -0.483 0.000 0.757 183 A CB -0.146 18.500 19.000 -0.591 0.000 0.996 183 A HN 0.091 nan 8.150 nan 0.000 0.504 184 P HA 0.062 nan 4.420 nan 0.000 0.269 184 P C -0.164 176.995 177.300 -0.235 0.000 1.217 184 P CA -0.152 62.806 63.100 -0.237 0.000 0.783 184 P CB 0.345 31.928 31.700 -0.195 0.000 0.898 185 Q N 1.009 120.730 119.800 -0.132 0.000 2.244 185 Q HA 0.296 4.637 4.340 0.002 0.000 0.276 185 Q C 0.868 176.796 176.000 -0.119 0.000 1.122 185 Q CA 1.248 56.986 55.803 -0.108 0.000 0.920 185 Q CB -0.901 27.800 28.738 -0.061 0.000 1.186 185 Q HN 0.768 nan 8.270 nan 0.000 0.393 186 G N 2.429 111.147 108.800 -0.136 0.000 2.135 186 G HA2 -0.204 3.757 3.960 0.002 0.000 0.183 186 G HA3 -0.204 3.757 3.960 0.002 0.000 0.183 186 G C -0.350 174.450 174.900 -0.167 0.000 1.004 186 G CA -0.325 44.704 45.100 -0.118 0.000 0.677 186 G HN 0.640 nan 8.290 nan 0.000 0.512 187 c N 0.627 119.044 118.600 -0.305 0.000 2.369 187 c HA 0.908 5.479 4.570 0.002 0.000 0.322 187 c C 1.169 174.987 174.090 -0.454 0.000 1.258 187 c CA 0.277 56.303 56.329 -0.505 0.000 1.487 187 c CB 0.485 42.322 42.510 -1.121 0.000 2.165 187 c HN 2.157 nan 8.230 nan 0.000 0.483 197 D N 1.633 122.038 120.400 0.007 0.000 2.172 197 D HA -0.189 4.452 4.640 0.002 0.000 0.196 197 D C 2.408 178.712 176.300 0.006 0.000 0.999 197 D CA 2.615 56.622 54.000 0.011 0.000 0.856 197 D CB 0.314 41.120 40.800 0.010 0.000 0.934 197 D HN 0.387 nan 8.370 nan 0.000 0.453 198 T N -0.594 113.958 114.554 -0.004 0.000 2.684 198 T HA -0.363 3.988 4.350 0.002 0.000 0.267 198 T C 2.175 176.862 174.700 -0.021 0.000 1.032 198 T CA 1.473 63.566 62.100 -0.013 0.000 1.155 198 T CB -1.188 67.668 68.868 -0.021 0.000 0.857 198 T HN 0.490 nan 8.240 nan 0.000 0.457 199 c N 2.477 121.061 118.600 -0.028 0.000 2.413 199 c HA -0.158 4.413 4.570 0.002 0.000 0.277 199 c C 2.724 176.813 174.090 -0.002 0.000 1.228 199 c CA 1.499 57.801 56.329 -0.046 0.000 1.731 199 c CB -1.609 40.879 42.510 -0.037 0.000 2.042 199 c HN 0.714 nan 8.230 nan 0.000 0.468 200 N N 0.997 119.714 118.700 0.028 0.000 2.043 200 N HA -0.264 4.477 4.740 0.002 0.000 0.193 200 N C 1.803 177.329 175.510 0.026 0.000 1.037 200 N CA 2.435 55.511 53.050 0.043 0.000 0.851 200 N CB -0.702 37.811 38.487 0.044 0.000 1.027 200 N HN 0.863 nan 8.380 nan 0.000 0.422 201 E N 0.266 120.474 120.200 0.014 0.000 2.267 201 E HA -0.163 4.188 4.350 0.002 0.000 0.197 201 E C 1.710 178.313 176.600 0.006 0.000 0.998 201 E CA 1.233 57.638 56.400 0.009 0.000 0.830 201 E CB -0.105 29.597 29.700 0.004 0.000 0.751 201 E HN 0.373 nan 8.360 nan 0.000 0.491 202 E N 0.072 120.271 120.200 -0.001 0.000 2.112 202 E HA -0.060 4.291 4.350 0.002 0.000 0.190 202 E C 1.986 178.591 176.600 0.008 0.000 0.979 202 E CA 1.377 57.773 56.400 -0.006 0.000 0.814 202 E CB -0.074 29.606 29.700 -0.032 0.000 0.762 202 E HN 0.364 nan 8.360 nan 0.000 0.460 203 T N 1.275 115.842 114.554 0.021 0.000 2.746 203 T HA -0.198 4.153 4.350 0.002 0.000 0.267 203 T C 1.854 176.573 174.700 0.032 0.000 1.039 203 T CA 1.658 63.783 62.100 0.042 0.000 1.142 203 T CB -0.128 68.784 68.868 0.073 0.000 0.866 203 T HN 0.071 nan 8.240 nan 0.000 0.444 204 Q N 1.735 121.550 119.800 0.025 0.000 2.084 204 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 204 Q C 2.039 178.047 176.000 0.013 0.000 0.978 204 Q CA 1.845 57.657 55.803 0.015 0.000 0.844 204 Q CB -0.602 28.142 28.738 0.010 0.000 0.898 204 Q HN 0.468 nan 8.270 nan 0.000 0.426 205 N N -0.781 117.929 118.700 0.016 0.000 2.084 205 N HA -0.108 4.633 4.740 0.002 0.000 0.190 205 N C 1.501 177.032 175.510 0.035 0.000 1.030 205 N CA 1.591 54.653 53.050 0.020 0.000 0.849 205 N CB -0.205 38.291 38.487 0.016 0.000 1.012 205 N HN 0.355 nan 8.380 nan 0.000 0.423 206 L N -0.418 120.830 121.223 0.042 0.000 2.056 206 L HA -0.050 4.291 4.340 0.002 0.000 0.207 206 L C 2.366 179.287 176.870 0.086 0.000 1.078 206 L CA 0.891 55.771 54.840 0.067 0.000 0.749 206 L CB -0.479 41.618 42.059 0.063 0.000 0.901 206 L HN 0.115 nan 8.230 nan 0.000 0.433 207 S N -0.910 114.818 115.700 0.047 0.000 2.368 207 S HA -0.177 4.294 4.470 0.002 0.000 0.225 207 S C 2.022 176.652 174.600 0.050 0.000 1.030 207 S CA 1.835 60.051 58.200 0.027 0.000 0.999 207 S CB -0.319 62.873 63.200 -0.013 0.000 0.844 207 S HN 0.434 nan 8.310 nan 0.000 0.459 208 T N 2.241 116.814 114.554 0.031 0.000 2.867 208 T HA 0.095 4.446 4.350 0.002 0.000 0.268 208 T C 1.674 176.409 174.700 0.058 0.000 1.057 208 T CA 0.767 62.880 62.100 0.022 0.000 1.136 208 T CB -0.276 68.594 68.868 0.004 0.000 0.874 208 T HN 0.298 nan 8.240 nan 0.000 0.466 209 I N -0.311 120.310 120.570 0.085 0.000 2.202 209 I HA -0.137 4.033 4.170 0.002 0.000 0.242 209 I C 2.191 178.388 176.117 0.133 0.000 1.091 209 I CA 1.310 62.665 61.300 0.092 0.000 1.368 209 I CB -0.305 37.750 38.000 0.091 0.000 1.058 209 I HN 0.199 nan 8.210 nan 0.000 0.410 210 Y N 1.184 121.519 120.300 0.059 0.000 2.128 210 Y HA -0.314 4.237 4.550 0.002 0.000 0.284 210 Y C 2.357 178.323 175.900 0.110 0.000 1.154 210 Y CA 1.738 59.896 58.100 0.096 0.000 1.149 210 Y CB -0.204 38.323 38.460 0.111 0.000 0.976 210 Y HN 0.085 nan 8.280 nan 0.000 0.505 211 L N 0.646 122.035 121.223 0.277 0.000 1.994 211 L HA -0.213 4.128 4.340 0.002 0.000 0.208 211 L C 2.305 179.254 176.870 0.131 0.000 1.071 211 L CA 1.764 56.715 54.840 0.185 0.000 0.745 211 L CB -0.746 41.346 42.059 0.055 0.000 0.892 211 L HN 0.056 nan 8.230 nan 0.000 0.431 212 R N 0.285 120.829 120.500 0.074 0.000 2.105 212 R HA -0.165 4.176 4.340 0.002 0.000 0.239 212 R C 2.144 178.463 176.300 0.033 0.000 1.135 212 R CA 1.784 57.910 56.100 0.043 0.000 0.967 212 R CB -0.788 29.527 30.300 0.026 0.000 0.861 212 R HN 0.628 nan 8.270 nan 0.000 0.442 213 E N -0.751 119.461 120.200 0.019 0.000 2.107 213 E HA -0.179 4.172 4.350 0.002 0.000 0.191 213 E C 1.777 178.373 176.600 -0.007 0.000 0.982 213 E CA 0.790 57.177 56.400 -0.022 0.000 0.809 213 E CB -0.235 29.423 29.700 -0.070 0.000 0.756 213 E HN 0.297 nan 8.360 nan 0.000 0.459 214 Y N 2.084 122.342 120.300 -0.071 0.000 2.200 214 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 214 Y C 2.144 178.102 175.900 0.097 0.000 1.137 214 Y CA 1.662 59.765 58.100 0.005 0.000 1.163 214 Y CB 0.022 38.511 38.460 0.050 0.000 0.988 214 Y HN -0.031 nan 8.280 nan 0.000 0.518 215 Q N -1.078 118.801 119.800 0.131 0.000 2.170 215 Q HA -0.205 4.136 4.340 0.002 0.000 0.203 215 Q C 2.523 178.533 176.000 0.017 0.000 0.976 215 Q CA 1.546 57.455 55.803 0.176 0.000 0.858 215 Q CB -0.278 28.576 28.738 0.195 0.000 0.907 215 Q HN 0.420 nan 8.270 nan 0.000 0.433 216 S N 0.205 115.862 115.700 -0.071 0.000 2.383 216 S HA -0.111 4.360 4.470 0.002 0.000 0.227 216 S C 1.758 176.240 174.600 -0.196 0.000 1.026 216 S CA 0.843 58.962 58.200 -0.136 0.000 0.981 216 S CB 0.128 63.271 63.200 -0.095 0.000 0.818 216 S HN 0.148 nan 8.310 nan 0.000 0.472 217 K N 1.102 121.367 120.400 -0.225 0.000 2.057 217 K HA 0.008 4.329 4.320 0.002 0.000 0.207 217 K C 2.121 178.479 176.600 -0.403 0.000 1.049 217 K CA 1.104 57.221 56.287 -0.283 0.000 0.931 217 K CB -1.113 31.231 32.500 -0.260 0.000 0.714 217 K HN 0.355 nan 8.250 nan 0.000 0.440 218 V N 1.680 121.374 119.914 -0.368 0.000 2.358 218 V HA -0.217 3.904 4.120 0.002 0.000 0.246 218 V C 2.255 178.188 176.094 -0.269 0.000 1.047 218 V CA 1.645 63.791 62.300 -0.258 0.000 1.035 218 V CB -0.368 31.471 31.823 0.027 0.000 0.658 218 V HN 0.321 nan 8.190 nan 0.000 0.452 219 K N -0.167 120.014 120.400 -0.365 0.000 2.097 219 K HA -0.136 4.185 4.320 0.002 0.000 0.205 219 K C 2.376 178.709 176.600 -0.444 0.000 1.050 219 K CA 1.212 57.051 56.287 -0.747 0.000 0.938 219 K CB -0.234 31.707 32.500 -0.930 0.000 0.718 219 K HN 0.359 nan 8.250 nan 0.000 0.442 220 R N 0.544 120.858 120.500 -0.311 0.000 2.127 220 R HA -0.126 4.215 4.340 0.002 0.000 0.238 220 R C 2.390 178.552 176.300 -0.230 0.000 1.134 220 R CA 1.210 57.179 56.100 -0.218 0.000 0.975 220 R CB 0.025 30.202 30.300 -0.204 0.000 0.865 220 R HN 0.218 nan 8.270 nan 0.000 0.447 221 Q N 0.322 119.919 119.800 -0.338 0.000 1.984 221 Q HA -0.080 4.261 4.340 0.002 0.000 0.196 221 Q C 2.325 178.218 176.000 -0.178 0.000 0.975 221 Q CA 1.459 57.060 55.803 -0.337 0.000 0.827 221 Q CB -0.265 28.150 28.738 -0.539 0.000 0.894 221 Q HN 0.457 nan 8.270 nan 0.000 0.438 222 I N -2.715 117.778 120.570 -0.130 0.000 2.394 222 I HA -0.119 4.052 4.170 0.002 0.000 0.251 222 I C 1.673 177.932 176.117 0.236 0.000 1.136 222 I CA 1.266 62.584 61.300 0.030 0.000 1.425 222 I CB -0.369 37.705 38.000 0.123 0.000 1.079 222 I HN -0.120 nan 8.210 nan 0.000 0.425 223 F N 1.908 121.867 119.950 0.015 0.000 2.416 223 F HA 0.080 4.608 4.527 0.002 0.000 0.296 223 F C 2.735 178.571 175.800 0.060 0.000 1.099 223 F CA 0.305 58.382 58.000 0.128 0.000 1.427 223 F CB -1.196 37.834 39.000 0.050 0.000 1.079 223 F HN 0.091 nan 8.300 nan 0.000 0.536 224 S N -0.031 115.752 115.700 0.139 0.000 2.419 224 S HA -0.164 4.307 4.470 0.002 0.000 0.233 224 S C 1.465 176.047 174.600 -0.030 0.000 1.016 224 S CA 1.121 59.343 58.200 0.037 0.000 0.974 224 S CB -0.291 62.894 63.200 -0.025 0.000 0.786 224 S HN 0.288 nan 8.310 nan 0.000 0.492 225 D N 0.371 120.687 120.400 -0.140 0.000 2.265 225 D HA -0.088 4.553 4.640 0.002 0.000 0.208 225 D C 0.845 176.973 176.300 -0.287 0.000 0.977 225 D CA 1.040 54.875 54.000 -0.275 0.000 0.871 225 D CB -0.163 40.356 40.800 -0.468 0.000 0.925 225 D HN 0.533 nan 8.370 nan 0.000 0.485 226 Y N -0.147 120.162 120.300 0.014 0.000 2.462 226 Y HA 0.147 4.698 4.550 0.001 0.000 0.261 226 Y C 0.936 176.822 175.900 -0.023 0.000 1.146 226 Y CA -0.431 57.659 58.100 -0.016 0.000 1.283 226 Y CB -0.220 38.208 38.460 -0.054 0.000 1.090 226 Y HN -0.174 nan 8.280 nan 0.000 0.526 227 Q N 1.479 121.341 119.800 0.104 0.000 2.271 227 Q HA 0.176 4.516 4.340 0.002 0.000 0.273 227 Q C -0.369 175.652 176.000 0.035 0.000 1.051 227 Q CA 0.149 55.986 55.803 0.056 0.000 0.901 227 Q CB 0.869 29.627 28.738 0.034 0.000 1.174 227 Q HN 0.075 nan 8.270 nan 0.000 0.385 228 S N 4.349 120.066 115.700 0.028 0.000 2.456 228 S HA 0.342 4.813 4.470 0.002 0.000 0.316 228 S C -0.982 173.623 174.600 0.009 0.000 1.089 228 S CA -0.823 57.388 58.200 0.019 0.000 1.101 228 S CB 0.517 63.729 63.200 0.021 0.000 0.995 228 S HN 0.664 nan 8.310 nan 0.000 0.468 229 E N 2.483 122.687 120.200 0.006 0.000 2.354 229 E HA 0.266 4.617 4.350 0.002 0.000 0.269 229 E C -0.288 176.313 176.600 0.003 0.000 1.036 229 E CA -0.273 56.129 56.400 0.003 0.000 0.876 229 E CB 1.162 30.864 29.700 0.003 0.000 1.009 229 E HN 0.386 nan 8.360 nan 0.000 0.416 230 V N 1.987 121.899 119.914 -0.002 0.000 2.612 230 V HA 0.075 4.196 4.120 0.002 0.000 0.301 230 V C 0.290 176.385 176.094 0.002 0.000 1.046 230 V CA -0.741 61.557 62.300 -0.003 0.000 0.946 230 V CB 1.796 33.611 31.823 -0.013 0.000 1.003 230 V HN 0.538 nan 8.190 nan 0.000 0.459 231 D N 3.119 123.527 120.400 0.013 0.000 2.453 231 D HA 0.264 4.905 4.640 0.002 0.000 0.223 231 D C 1.024 177.337 176.300 0.021 0.000 1.183 231 D CA 0.038 54.059 54.000 0.034 0.000 0.933 231 D CB 0.766 41.595 40.800 0.047 0.000 1.038 231 D HN 0.460 nan 8.370 nan 0.000 0.513 232 I N 2.794 123.351 120.570 -0.022 0.000 2.208 232 I HA -0.329 3.842 4.170 0.002 0.000 0.245 232 I C 1.529 177.591 176.117 -0.091 0.000 1.097 232 I CA 0.964 62.206 61.300 -0.097 0.000 1.363 232 I CB -0.181 37.703 38.000 -0.195 0.000 1.051 232 I HN 0.419 nan 8.210 nan 0.000 0.413 233 Y N 0.439 120.737 120.300 -0.003 0.000 2.274 233 Y HA -0.259 4.292 4.550 0.001 0.000 0.290 233 Y C 2.431 178.329 175.900 -0.003 0.000 1.145 233 Y CA 1.672 59.770 58.100 -0.003 0.000 1.203 233 Y CB -0.700 37.759 38.460 -0.003 0.000 0.984 233 Y HN 0.286 nan 8.280 nan 0.000 0.533 234 N N 0.010 118.799 118.700 0.148 0.000 2.300 234 N HA -0.154 4.587 4.740 0.002 0.000 0.179 234 N C 2.016 177.554 175.510 0.047 0.000 1.016 234 N CA 0.443 53.542 53.050 0.082 0.000 0.876 234 N CB 0.021 38.545 38.487 0.062 0.000 0.979 234 N HN 0.255 nan 8.380 nan 0.000 0.432 235 R N -0.215 120.303 120.500 0.030 0.000 2.200 235 R HA 0.141 4.482 4.340 0.002 0.000 0.208 235 R C 0.418 176.721 176.300 0.005 0.000 1.033 235 R CA 0.339 56.444 56.100 0.009 0.000 1.000 235 R CB 0.220 30.517 30.300 -0.006 0.000 0.906 235 R HN 0.088 nan 8.270 nan 0.000 0.462 236 I N 0.000 120.575 120.570 0.008 0.000 2.984 236 I HA 0.000 4.171 4.170 0.002 0.000 0.288 236 I CA 0.000 61.302 61.300 0.003 0.000 1.566 236 I CB 0.000 37.976 38.000 -0.039 0.000 1.214 236 I HN 0.000 nan 8.210 nan 0.000 0.494