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 3bei_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRNIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNXX XXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.157 176.117 0.067 0.000 1.063 16 I CA 0.000 61.340 61.300 0.067 0.000 1.566 16 I CB 0.000 38.036 38.000 0.060 0.000 1.214 17 V N 5.806 125.762 119.914 0.071 0.000 2.680 17 V HA 0.612 4.726 4.120 -0.011 0.000 0.309 17 V C 0.208 176.343 176.094 0.068 0.000 1.052 17 V CA 0.028 62.366 62.300 0.062 0.000 0.908 17 V CB 1.759 33.615 31.823 0.056 0.000 1.001 17 V HN 0.841 nan 8.190 nan 0.000 0.431 18 E N 2.847 123.079 120.200 0.053 0.000 2.389 18 E HA -0.171 4.173 4.350 -0.011 0.000 0.243 18 E C 0.190 176.823 176.600 0.055 0.000 1.154 18 E CA 1.096 57.523 56.400 0.046 0.000 0.723 18 E CB -1.475 28.250 29.700 0.041 0.000 1.261 18 E HN 1.099 nan 8.360 nan 0.000 0.390 19 G N -0.353 108.481 108.800 0.057 0.000 2.795 19 G HA2 0.724 4.678 3.960 -0.011 0.000 0.267 19 G HA3 0.724 4.678 3.960 -0.011 0.000 0.267 19 G C -0.125 174.804 174.900 0.047 0.000 1.362 19 G CA 0.228 45.364 45.100 0.060 0.000 1.048 19 G HN 0.281 nan 8.290 nan 0.000 0.547 20 S N -1.046 114.682 115.700 0.046 0.000 2.671 20 S HA 0.527 4.991 4.470 -0.011 0.000 0.299 20 S C -1.388 173.238 174.600 0.043 0.000 1.116 20 S CA -0.861 57.364 58.200 0.042 0.000 0.912 20 S CB 2.061 65.285 63.200 0.040 0.000 1.130 20 S HN 0.358 nan 8.310 nan 0.000 0.501 21 D N 1.732 122.160 120.400 0.047 0.000 2.417 21 D HA 0.491 5.124 4.640 -0.011 0.000 0.250 21 D C 0.529 176.872 176.300 0.072 0.000 1.166 21 D CA 0.364 54.399 54.000 0.058 0.000 0.881 21 D CB 0.905 41.748 40.800 0.072 0.000 1.164 21 D HN 0.813 nan 8.370 nan 0.000 0.467 22 A N 3.184 126.051 122.820 0.079 0.000 2.346 22 A HA 0.266 4.579 4.320 -0.011 0.000 0.252 22 A C 0.472 178.166 177.584 0.185 0.000 1.089 22 A CA -0.352 51.737 52.037 0.086 0.000 0.797 22 A CB 0.425 19.452 19.000 0.045 0.000 1.047 22 A HN 0.544 nan 8.150 nan 0.000 0.494 23 E N 0.259 120.507 120.200 0.080 0.000 2.250 23 E HA 0.356 4.699 4.350 -0.011 0.000 0.269 23 E C -0.376 176.164 176.600 -0.099 0.000 1.018 23 E CA -0.789 55.618 56.400 0.011 0.000 0.873 23 E CB 0.911 30.595 29.700 -0.028 0.000 1.134 23 E HN 0.468 nan 8.360 nan 0.000 0.403 24 I N 1.986 122.391 120.570 -0.276 0.000 2.752 24 I HA -0.045 4.118 4.170 -0.011 0.000 0.289 24 I C 1.523 177.556 176.117 -0.140 0.000 1.197 24 I CA 1.171 62.273 61.300 -0.332 0.000 1.432 24 I CB -0.434 37.422 38.000 -0.240 0.000 1.359 24 I HN 0.944 nan 8.210 nan 0.000 0.571 25 G N 5.403 114.153 108.800 -0.083 0.000 2.168 25 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.263 25 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.263 25 G C 0.988 175.711 174.900 -0.294 0.000 0.977 25 G CA 0.679 45.677 45.100 -0.169 0.000 0.659 25 G HN 0.633 nan 8.290 nan 0.000 0.533 26 M N -0.014 119.428 119.600 -0.264 0.000 2.319 26 M HA 0.251 4.724 4.480 -0.011 0.000 0.265 26 M C 1.433 177.377 176.300 -0.592 0.000 1.068 26 M CA 1.811 56.909 55.300 -0.336 0.000 1.118 26 M CB 0.305 32.785 32.600 -0.200 0.000 1.395 26 M HN 0.302 nan 8.290 nan 0.000 0.435 27 S N 0.503 115.817 115.700 -0.642 0.000 2.235 27 S HA 0.330 4.793 4.470 -0.011 0.000 0.152 27 S C -1.966 171.993 174.600 -1.068 0.000 1.649 27 S CA -1.291 56.303 58.200 -1.009 0.000 1.277 27 S CB 0.512 63.413 63.200 -0.499 0.000 1.299 27 S HN 0.219 nan 8.310 nan 0.000 0.388 28 P HA 0.024 nan 4.420 nan 0.000 0.234 28 P C 0.638 177.716 177.300 -0.369 0.000 1.167 28 P CA 0.439 63.175 63.100 -0.606 0.000 0.763 28 P CB -0.310 31.128 31.700 -0.436 0.000 0.835 29 W N -1.020 120.248 121.300 -0.053 0.000 3.290 29 W HA 0.430 5.092 4.660 0.003 0.000 0.287 29 W C 0.558 177.064 176.519 -0.022 0.000 1.288 29 W CA -0.710 56.615 57.345 -0.033 0.000 1.725 29 W CB -1.412 28.024 29.460 -0.041 0.000 1.103 29 W HN -0.160 nan 8.180 nan 0.000 0.670 30 Q N 2.136 121.910 119.800 -0.043 0.000 2.313 30 Q HA 0.346 4.679 4.340 -0.011 0.000 0.266 30 Q C -0.804 175.203 176.000 0.011 0.000 0.989 30 Q CA 0.144 55.949 55.803 0.003 0.000 0.890 30 Q CB 1.027 29.680 28.738 -0.143 0.000 1.200 30 Q HN 0.108 nan 8.270 nan 0.000 0.396 31 V N 5.305 125.240 119.914 0.036 0.000 2.735 31 V HA 0.515 4.629 4.120 -0.011 0.000 0.310 31 V C -0.638 175.465 176.094 0.014 0.000 1.061 31 V CA -0.920 61.414 62.300 0.057 0.000 0.913 31 V CB 2.042 33.924 31.823 0.099 0.000 1.005 31 V HN 0.815 nan 8.190 nan 0.000 0.428 32 M N 4.771 124.411 119.600 0.067 0.000 2.294 32 M HA 0.532 5.005 4.480 -0.011 0.000 0.335 32 M C -0.919 175.410 176.300 0.049 0.000 1.079 32 M CA -0.762 54.543 55.300 0.009 0.000 0.982 32 M CB 1.308 33.986 32.600 0.131 0.000 1.651 32 M HN 0.518 nan 8.290 nan 0.000 0.437 33 L N 4.099 125.252 121.223 -0.117 0.000 2.282 33 L HA 0.677 5.010 4.340 -0.011 0.000 0.288 33 L C -1.751 174.990 176.870 -0.216 0.000 1.033 33 L CA 0.187 55.003 54.840 -0.040 0.000 0.807 33 L CB 0.570 42.609 42.059 -0.033 0.000 1.209 33 L HN 0.497 nan 8.230 nan 0.000 0.423 34 F N 4.003 123.986 119.950 0.055 0.000 2.546 34 F HA 0.603 5.121 4.527 -0.014 0.000 0.320 34 F C 0.540 176.360 175.800 0.034 0.000 1.076 34 F CA -0.688 57.343 58.000 0.051 0.000 0.928 34 F CB 1.620 40.655 39.000 0.059 0.000 1.189 34 F HN 0.524 nan 8.300 nan 0.000 0.465 35 R N 0.213 120.843 120.500 0.217 0.000 2.696 35 R HA 0.334 4.668 4.340 -0.011 0.000 0.218 35 R C 0.079 176.465 176.300 0.143 0.000 1.202 35 R CA -0.407 55.773 56.100 0.132 0.000 1.043 35 R CB 0.474 30.827 30.300 0.088 0.000 1.292 35 R HN 0.609 nan 8.270 nan 0.000 0.521 36 S N 1.592 117.315 115.700 0.039 0.000 2.498 36 S HA 0.164 4.628 4.470 -0.011 0.000 0.281 36 S C -1.821 172.796 174.600 0.029 0.000 1.265 36 S CA -1.406 56.811 58.200 0.028 0.000 1.071 36 S CB 0.254 63.464 63.200 0.016 0.000 0.894 36 S HN 0.404 nan 8.310 nan 0.000 0.491 37 P HA 0.148 nan 4.420 nan 0.000 0.274 37 P C -0.835 176.495 177.300 0.049 0.000 1.237 37 P CA -0.530 62.588 63.100 0.029 0.000 0.793 37 P CB 0.455 32.170 31.700 0.025 0.000 0.977 38 Q N 1.242 121.072 119.800 0.049 0.000 2.271 38 Q HA 0.112 4.445 4.340 -0.011 0.000 0.273 38 Q C 0.106 176.188 176.000 0.137 0.000 1.051 38 Q CA 0.597 56.453 55.803 0.087 0.000 0.901 38 Q CB 0.379 29.139 28.738 0.036 0.000 1.174 38 Q HN 0.505 nan 8.270 nan 0.000 0.385 39 E N 1.911 122.242 120.200 0.217 0.000 2.352 39 E HA 0.332 4.676 4.350 -0.011 0.000 0.280 39 E C -1.486 175.231 176.600 0.196 0.000 0.930 39 E CA -0.985 55.531 56.400 0.192 0.000 0.765 39 E CB 0.889 30.640 29.700 0.086 0.000 1.219 39 E HN 0.282 nan 8.360 nan 0.000 0.434 40 L N 3.450 124.708 121.223 0.058 0.000 2.410 40 L HA 0.219 4.553 4.340 -0.011 0.000 0.273 40 L C -0.446 176.303 176.870 -0.202 0.000 1.152 40 L CA 0.280 54.906 54.840 -0.356 0.000 0.855 40 L CB 0.428 42.334 42.059 -0.256 0.000 1.129 40 L HN 0.893 nan 8.230 nan 0.000 0.463 41 L N 3.702 124.775 121.223 -0.251 0.000 2.467 41 L HA 0.296 4.630 4.340 -0.011 0.000 0.213 41 L C 0.296 177.075 176.870 -0.151 0.000 1.053 41 L CA 0.061 54.815 54.840 -0.144 0.000 0.847 41 L CB 0.310 42.308 42.059 -0.100 0.000 1.075 41 L HN 0.621 nan 8.230 nan 0.000 0.479 42 c N -1.675 116.816 118.600 -0.183 0.000 3.216 42 c HA 0.578 5.141 4.570 -0.011 0.000 0.346 42 c C 0.279 174.284 174.090 -0.142 0.000 1.384 42 c CA -1.037 55.202 56.329 -0.150 0.000 1.208 42 c CB 0.971 43.388 42.510 -0.155 0.000 1.483 42 c HN 0.410 nan 8.230 nan 0.000 0.453 43 G N 0.083 108.820 108.800 -0.105 0.000 2.531 43 G HA2 0.918 4.872 3.960 -0.011 0.000 0.313 43 G HA3 0.918 4.872 3.960 -0.011 0.000 0.313 43 G C -0.616 174.265 174.900 -0.032 0.000 1.238 43 G CA 0.392 45.441 45.100 -0.085 0.000 0.994 43 G HN 1.778 nan 8.290 nan 0.000 0.493 44 A N -1.117 121.709 122.820 0.010 0.000 2.483 44 A HA 0.802 5.115 4.320 -0.011 0.000 0.294 44 A C -0.496 177.149 177.584 0.102 0.000 1.077 44 A CA 0.171 52.244 52.037 0.059 0.000 0.633 44 A CB 0.863 19.900 19.000 0.061 0.000 1.318 44 A HN 2.124 nan 8.150 nan 0.000 0.455 45 S N -0.586 115.196 115.700 0.136 0.000 2.549 45 S HA 0.682 5.145 4.470 -0.011 0.000 0.280 45 S C -1.230 173.480 174.600 0.184 0.000 1.109 45 S CA -0.567 57.740 58.200 0.178 0.000 0.905 45 S CB 1.463 64.761 63.200 0.163 0.000 1.081 45 S HN 1.798 nan 8.310 nan 0.000 0.477 46 L N 3.495 124.849 121.223 0.219 0.000 2.278 46 L HA 0.529 4.862 4.340 -0.011 0.000 0.287 46 L C 0.592 177.568 176.870 0.177 0.000 1.072 46 L CA -0.366 54.599 54.840 0.207 0.000 0.819 46 L CB 0.397 42.583 42.059 0.212 0.000 1.176 46 L HN 0.864 nan 8.230 nan 0.000 0.435 47 I N 1.094 121.771 120.570 0.179 0.000 4.057 47 I HA 0.386 4.549 4.170 -0.011 0.000 0.334 47 I C 0.366 176.576 176.117 0.155 0.000 1.308 47 I CA 0.244 61.622 61.300 0.129 0.000 1.125 47 I CB 0.049 38.117 38.000 0.112 0.000 1.034 47 I HN 0.598 nan 8.210 nan 0.000 0.401 48 S N 0.465 116.312 115.700 0.245 0.000 2.703 48 S HA 0.193 4.656 4.470 -0.011 0.000 0.273 48 S C -0.108 174.729 174.600 0.395 0.000 1.178 48 S CA -0.006 58.384 58.200 0.317 0.000 0.838 48 S CB 0.952 64.341 63.200 0.315 0.000 1.178 48 S HN 0.260 nan 8.310 nan 0.000 0.494 49 D N 0.076 120.681 120.400 0.341 0.000 2.371 49 D HA -0.041 4.593 4.640 -0.011 0.000 0.221 49 D C 1.167 177.498 176.300 0.052 0.000 0.986 49 D CA 0.831 54.896 54.000 0.107 0.000 0.899 49 D CB -0.331 40.259 40.800 -0.350 0.000 0.902 49 D HN 0.739 nan 8.370 nan 0.000 0.530 50 R N -2.340 118.203 120.500 0.072 0.000 2.541 50 R HA 0.257 4.590 4.340 -0.011 0.000 0.332 50 R C -0.716 175.434 176.300 -0.250 0.000 0.951 50 R CA -0.681 55.351 56.100 -0.114 0.000 1.136 50 R CB -0.330 29.838 30.300 -0.219 0.000 1.449 50 R HN -0.004 nan 8.270 nan 0.000 0.531 51 W N 1.116 122.463 121.300 0.078 0.000 2.702 51 W HA 0.603 5.256 4.660 -0.012 0.000 0.331 51 W C -0.770 175.797 176.519 0.081 0.000 1.049 51 W CA -0.791 56.593 57.345 0.066 0.000 1.230 51 W CB 2.280 31.762 29.460 0.036 0.000 1.408 51 W HN -0.304 nan 8.180 nan 0.000 0.492 52 V N 4.513 124.635 119.914 0.347 0.000 2.656 52 V HA 0.429 4.542 4.120 -0.011 0.000 0.307 52 V C -0.960 175.281 176.094 0.244 0.000 1.051 52 V CA -1.045 61.400 62.300 0.242 0.000 0.893 52 V CB 1.650 33.575 31.823 0.170 0.000 0.999 52 V HN 0.323 nan 8.190 nan 0.000 0.426 53 L N 3.930 125.272 121.223 0.198 0.000 2.322 53 L HA 0.892 5.226 4.340 -0.011 0.000 0.279 53 L C 0.048 177.005 176.870 0.145 0.000 1.036 53 L CA 0.930 55.880 54.840 0.184 0.000 0.807 53 L CB 1.849 44.011 42.059 0.170 0.000 1.226 53 L HN 0.893 nan 8.230 nan 0.000 0.433 54 T N 2.504 117.135 114.554 0.128 0.000 2.645 54 T HA 0.816 5.159 4.350 -0.011 0.000 0.300 54 T C -1.396 173.325 174.700 0.035 0.000 1.210 54 T CA -0.015 62.125 62.100 0.066 0.000 1.034 54 T CB 1.086 69.973 68.868 0.031 0.000 1.537 54 T HN 0.847 nan 8.240 nan 0.000 0.492 55 A N 0.483 123.278 122.820 -0.042 0.000 2.304 55 A HA 0.745 5.058 4.320 -0.011 0.000 0.301 55 A C 1.472 178.950 177.584 -0.176 0.000 1.132 55 A CA 0.246 52.237 52.037 -0.076 0.000 0.819 55 A CB 0.375 19.326 19.000 -0.081 0.000 1.094 55 A HN 1.209 nan 8.150 nan 0.000 0.492 56 A N 1.012 123.670 122.820 -0.269 0.000 1.972 56 A HA -0.157 4.157 4.320 -0.011 0.000 0.219 56 A C 1.777 179.132 177.584 -0.381 0.000 1.169 56 A CA 1.795 53.534 52.037 -0.496 0.000 0.635 56 A CB -0.971 17.300 19.000 -1.214 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.725 117.221 119.070 -0.207 0.000 2.545 57 H HA -0.041 4.508 4.556 -0.011 0.000 0.282 57 H C 1.647 177.020 175.328 0.074 0.000 1.020 57 H CA 1.315 57.434 56.048 0.117 0.000 1.243 57 H CB -0.794 29.204 29.762 0.394 0.000 1.377 57 H HN 0.411 nan 8.280 nan 0.000 0.581 58 c N 1.108 119.447 118.600 -0.435 0.000 2.468 58 c HA 0.242 4.806 4.570 -0.011 0.000 0.277 58 c C 1.449 175.466 174.090 -0.121 0.000 1.400 58 c CA -0.147 55.994 56.329 -0.313 0.000 1.770 58 c CB -0.694 41.640 42.510 -0.294 0.000 1.905 58 c HN 0.348 nan 8.230 nan 0.000 0.519 59 L N -0.019 121.153 121.223 -0.085 0.000 2.304 59 L HA 0.459 4.792 4.340 -0.011 0.000 0.268 59 L C 0.532 177.400 176.870 -0.003 0.000 1.010 59 L CA -0.226 54.596 54.840 -0.031 0.000 0.813 59 L CB 1.356 43.402 42.059 -0.022 0.000 1.315 59 L HN 0.068 nan 8.230 nan 0.000 0.445 60 T N -3.652 110.922 114.554 0.034 0.000 2.936 60 T HA 0.266 4.610 4.350 -0.011 0.000 0.282 60 T C 0.709 175.438 174.700 0.048 0.000 1.003 60 T CA -0.709 61.417 62.100 0.043 0.000 1.005 60 T CB 1.611 70.502 68.868 0.037 0.000 1.097 60 T HN 0.525 nan 8.240 nan 0.000 0.532 61 E N 0.932 121.166 120.200 0.057 0.000 2.114 61 E HA -0.195 4.149 4.350 -0.011 0.000 0.199 61 E C 1.667 178.293 176.600 0.042 0.000 1.008 61 E CA 1.982 58.415 56.400 0.055 0.000 0.810 61 E CB -0.583 29.150 29.700 0.054 0.000 0.739 61 E HN 0.764 nan 8.360 nan 0.000 0.456 62 N N 0.334 119.055 118.700 0.034 0.000 2.521 62 N HA -0.054 4.679 4.740 -0.011 0.000 0.188 62 N C 0.320 175.849 175.510 0.031 0.000 1.146 62 N CA 0.384 53.451 53.050 0.028 0.000 0.893 62 N CB 0.292 38.792 38.487 0.021 0.000 0.975 62 N HN 0.109 nan 8.380 nan 0.000 0.451 63 D N 0.068 120.489 120.400 0.036 0.000 2.348 63 D HA 0.115 4.748 4.640 -0.011 0.000 0.211 63 D C 0.302 176.633 176.300 0.053 0.000 0.998 63 D CA 0.538 54.561 54.000 0.039 0.000 0.873 63 D CB 0.658 41.479 40.800 0.035 0.000 0.925 63 D HN 0.229 nan 8.370 nan 0.000 0.524 64 L N 0.003 121.261 121.223 0.059 0.000 2.283 64 L HA 0.591 4.925 4.340 -0.011 0.000 0.259 64 L C -0.712 176.212 176.870 0.090 0.000 1.027 64 L CA -1.270 53.620 54.840 0.083 0.000 0.828 64 L CB 1.788 43.893 42.059 0.078 0.000 1.380 64 L HN -0.219 nan 8.230 nan 0.000 0.425 65 L N -0.568 120.735 121.223 0.134 0.000 2.568 65 L HA 0.956 5.289 4.340 -0.011 0.000 0.257 65 L C -0.946 176.048 176.870 0.206 0.000 1.024 65 L CA -0.814 54.102 54.840 0.127 0.000 0.854 65 L CB 1.773 43.883 42.059 0.084 0.000 1.460 65 L HN 0.353 nan 8.230 nan 0.000 0.409 66 V N -1.514 118.507 119.914 0.179 0.000 2.914 66 V HA 0.798 4.911 4.120 -0.011 0.000 0.314 66 V C -0.564 175.661 176.094 0.218 0.000 1.084 66 V CA -0.748 61.694 62.300 0.237 0.000 0.963 66 V CB 1.931 33.850 31.823 0.159 0.000 1.025 66 V HN 0.904 nan 8.190 nan 0.000 0.432 67 R N 2.757 123.437 120.500 0.299 0.000 2.534 67 R HA 0.816 5.150 4.340 -0.011 0.000 0.301 67 R C -1.261 175.158 176.300 0.199 0.000 0.961 67 R CA -0.605 55.631 56.100 0.228 0.000 0.871 67 R CB 2.241 32.701 30.300 0.268 0.000 1.170 67 R HN 0.793 nan 8.270 nan 0.000 0.446 68 I N 0.076 120.728 120.570 0.138 0.000 2.689 68 I HA 0.405 4.569 4.170 -0.011 0.000 0.299 68 I C 0.879 177.049 176.117 0.088 0.000 1.059 68 I CA -0.684 60.684 61.300 0.112 0.000 1.055 68 I CB 2.228 40.298 38.000 0.117 0.000 1.243 68 I HN 0.879 nan 8.210 nan 0.000 0.425 69 G N 2.967 111.809 108.800 0.071 0.000 2.136 69 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.242 69 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.242 69 G C 0.070 174.994 174.900 0.040 0.000 0.989 69 G CA -0.209 44.931 45.100 0.066 0.000 0.682 69 G HN 0.590 nan 8.290 nan 0.000 0.522 70 K N -0.824 119.625 120.400 0.082 0.000 2.118 70 K HA 0.521 4.835 4.320 -0.011 0.000 0.264 70 K C 0.892 177.621 176.600 0.215 0.000 1.000 70 K CA -0.588 55.790 56.287 0.152 0.000 0.929 70 K CB 0.978 33.665 32.500 0.312 0.000 1.021 70 K HN 0.354 nan 8.250 nan 0.000 0.463 71 H N -0.236 118.917 119.070 0.137 0.000 2.348 71 H HA 0.070 4.633 4.556 0.011 0.000 0.233 71 H C -0.049 175.465 175.328 0.311 0.000 0.889 71 H CA 0.082 56.222 56.048 0.153 0.000 1.034 71 H CB 0.971 30.762 29.762 0.048 0.000 1.393 71 H HN 0.503 nan 8.280 nan 0.000 0.422 72 S N 0.815 116.629 115.700 0.190 0.000 2.499 72 S HA 0.187 4.651 4.470 -0.011 0.000 0.279 72 S C 1.118 175.661 174.600 -0.094 0.000 1.219 72 S CA -0.604 57.616 58.200 0.033 0.000 1.062 72 S CB 1.887 65.093 63.200 0.011 0.000 0.978 72 S HN 0.523 nan 8.310 nan 0.000 0.489 73 R N 2.181 122.363 120.500 -0.530 0.000 2.115 73 R HA -0.042 4.292 4.340 -0.011 0.000 0.226 73 R C 1.801 177.769 176.300 -0.555 0.000 1.100 73 R CA 1.999 57.385 56.100 -1.191 0.000 0.980 73 R CB -0.458 28.817 30.300 -1.708 0.000 0.875 73 R HN 0.838 nan 8.270 nan 0.000 0.445 74 T N -2.512 111.848 114.554 -0.323 0.000 3.015 74 T HA 0.240 4.584 4.350 -0.011 0.000 0.250 74 T C 0.969 175.617 174.700 -0.086 0.000 1.057 74 T CA -0.332 61.660 62.100 -0.180 0.000 1.066 74 T CB 0.173 68.954 68.868 -0.145 0.000 0.959 74 T HN -0.058 nan 8.240 nan 0.000 0.488 75 R N 0.961 121.421 120.500 -0.065 0.000 2.308 75 R HA 0.416 4.749 4.340 -0.011 0.000 0.305 75 R C -0.476 175.834 176.300 0.015 0.000 1.053 75 R CA -0.489 55.605 56.100 -0.010 0.000 0.957 75 R CB 0.839 31.131 30.300 -0.013 0.000 1.022 75 R HN 0.388 nan 8.270 nan 0.000 0.461 76 Y N 2.744 123.016 120.300 -0.047 0.000 2.675 76 Y HA 0.292 4.839 4.550 -0.005 0.000 0.446 76 Y C -0.110 175.768 175.900 -0.036 0.000 1.418 76 Y CA -0.217 57.858 58.100 -0.043 0.000 1.932 76 Y CB 0.640 39.071 38.460 -0.049 0.000 1.777 76 Y HN 0.472 nan 8.280 nan 0.000 0.650 77 R N 1.166 121.461 120.500 -0.343 0.000 2.515 77 R HA 0.215 4.548 4.340 -0.011 0.000 0.278 77 R C -0.990 175.248 176.300 -0.104 0.000 1.107 77 R CA -0.229 55.817 56.100 -0.090 0.000 0.945 77 R CB 0.533 30.887 30.300 0.090 0.000 1.219 77 R HN 0.920 nan 8.270 nan 0.000 0.434 78 N N 3.225 121.895 118.700 -0.050 0.000 2.828 78 N HA -0.207 4.527 4.740 -0.011 0.000 0.248 78 N C 0.217 175.679 175.510 -0.080 0.000 1.044 78 N CA 1.590 54.620 53.050 -0.032 0.000 0.851 78 N CB -0.577 37.906 38.487 -0.007 0.000 1.136 78 N HN 0.534 nan 8.380 nan 0.000 0.572 79 I N 0.365 120.825 120.570 -0.183 0.000 3.534 79 I HA 0.017 4.180 4.170 -0.011 0.000 0.251 79 I C 1.275 177.294 176.117 -0.164 0.000 1.136 79 I CA 0.557 61.703 61.300 -0.256 0.000 1.475 79 I CB -0.870 36.819 38.000 -0.519 0.000 1.526 79 I HN 0.178 nan 8.210 nan 0.000 0.454 80 E N 3.469 123.532 120.200 -0.228 0.000 2.383 80 E HA 0.227 4.571 4.350 -0.011 0.000 0.264 80 E C -0.651 175.921 176.600 -0.047 0.000 1.050 80 E CA -0.246 56.075 56.400 -0.131 0.000 0.896 80 E CB 0.943 30.534 29.700 -0.182 0.000 0.982 80 E HN 0.017 nan 8.360 nan 0.000 0.424 81 K N 2.431 122.847 120.400 0.026 0.000 2.385 81 K HA 0.507 4.820 4.320 -0.011 0.000 0.248 81 K C -0.765 175.879 176.600 0.073 0.000 0.955 81 K CA -0.865 55.457 56.287 0.058 0.000 0.816 81 K CB 2.347 34.887 32.500 0.066 0.000 1.250 81 K HN 0.689 nan 8.250 nan 0.000 0.434 82 I N -0.156 120.456 120.570 0.069 0.000 2.646 82 I HA 0.409 4.573 4.170 -0.011 0.000 0.299 82 I C -0.929 175.218 176.117 0.050 0.000 1.036 82 I CA -0.266 61.070 61.300 0.061 0.000 1.074 82 I CB 1.895 39.921 38.000 0.043 0.000 1.258 82 I HN 0.553 nan 8.210 nan 0.000 0.430 83 S N 7.060 122.792 115.700 0.053 0.000 2.536 83 S HA 0.607 5.070 4.470 -0.011 0.000 0.271 83 S C -0.718 173.904 174.600 0.036 0.000 1.134 83 S CA -0.844 57.378 58.200 0.037 0.000 0.897 83 S CB 1.379 64.600 63.200 0.035 0.000 1.094 83 S HN 0.536 nan 8.310 nan 0.000 0.473 84 M N 3.062 122.673 119.600 0.018 0.000 2.267 84 M HA 0.516 4.990 4.480 -0.011 0.000 0.303 84 M C -0.581 175.725 176.300 0.010 0.000 1.164 84 M CA -0.433 54.879 55.300 0.019 0.000 1.060 84 M CB 0.439 33.043 32.600 0.008 0.000 1.455 84 M HN 0.578 nan 8.290 nan 0.000 0.483 85 L N 0.528 121.760 121.223 0.016 0.000 2.317 85 L HA 0.323 4.657 4.340 -0.011 0.000 0.281 85 L C 1.267 178.135 176.870 -0.003 0.000 1.024 85 L CA -0.265 54.578 54.840 0.006 0.000 0.810 85 L CB 1.524 43.604 42.059 0.036 0.000 1.240 85 L HN 0.791 nan 8.230 nan 0.000 0.427 86 E N 2.098 122.279 120.200 -0.032 0.000 2.102 86 E HA 0.001 4.344 4.350 -0.011 0.000 0.190 86 E C 0.041 176.649 176.600 0.013 0.000 0.971 86 E CA 0.727 57.108 56.400 -0.032 0.000 0.821 86 E CB 0.668 30.320 29.700 -0.080 0.000 0.777 86 E HN 0.474 nan 8.360 nan 0.000 0.460 87 K N -0.148 120.287 120.400 0.058 0.000 2.568 87 K HA 0.457 4.770 4.320 -0.011 0.000 0.273 87 K C -1.833 174.927 176.600 0.266 0.000 0.951 87 K CA -0.410 55.992 56.287 0.193 0.000 0.854 87 K CB 1.674 34.361 32.500 0.311 0.000 1.424 87 K HN 0.012 nan 8.250 nan 0.000 0.427 88 I N 2.779 123.532 120.570 0.305 0.000 2.569 88 I HA 0.419 4.582 4.170 -0.011 0.000 0.296 88 I C -1.371 174.966 176.117 0.367 0.000 1.028 88 I CA -1.007 60.459 61.300 0.277 0.000 1.082 88 I CB 1.747 39.849 38.000 0.169 0.000 1.264 88 I HN 0.597 nan 8.210 nan 0.000 0.429 89 Y N 6.763 127.176 120.300 0.188 0.000 2.331 89 Y HA 0.588 5.131 4.550 -0.011 0.000 0.326 89 Y C -1.019 175.035 175.900 0.257 0.000 1.020 89 Y CA -0.567 57.628 58.100 0.158 0.000 1.136 89 Y CB 1.178 39.534 38.460 -0.174 0.000 1.157 89 Y HN 0.336 nan 8.280 nan 0.000 0.444 90 I N 5.355 125.847 120.570 -0.129 0.000 2.437 90 I HA 0.193 4.357 4.170 -0.011 0.000 0.298 90 I C 0.071 176.162 176.117 -0.043 0.000 0.984 90 I CA -1.007 60.288 61.300 -0.007 0.000 1.214 90 I CB 0.916 38.898 38.000 -0.029 0.000 1.365 90 I HN 0.591 nan 8.210 nan 0.000 0.469 91 H N 8.211 127.184 119.070 -0.161 0.000 3.070 91 H HA 0.037 4.586 4.556 -0.011 0.000 0.313 91 H C -1.611 173.664 175.328 -0.089 0.000 0.997 91 H CA -1.111 54.719 56.048 -0.364 0.000 1.438 91 H CB 1.295 30.601 29.762 -0.760 0.000 1.455 91 H HN 0.363 nan 8.280 nan 0.000 0.575 92 P HA -0.108 nan 4.420 nan 0.000 0.222 92 P C 0.723 178.138 177.300 0.191 0.000 1.147 92 P CA 1.138 64.298 63.100 0.101 0.000 0.790 92 P CB 0.301 32.048 31.700 0.079 0.000 0.780 93 R N -1.614 119.106 120.500 0.366 0.000 2.427 93 R HA 0.092 4.425 4.340 -0.011 0.000 0.262 93 R C 0.347 176.689 176.300 0.069 0.000 0.943 93 R CA -0.667 55.530 56.100 0.162 0.000 1.081 93 R CB -0.333 30.030 30.300 0.106 0.000 1.166 93 R HN 0.165 nan 8.270 nan 0.000 0.534 94 Y N 2.376 122.681 120.300 0.008 0.000 2.729 94 Y HA -0.065 4.479 4.550 -0.010 0.000 0.331 94 Y C -0.114 175.785 175.900 -0.001 0.000 1.208 94 Y CA -0.524 57.562 58.100 -0.022 0.000 1.521 94 Y CB 0.001 38.496 38.460 0.059 0.000 1.233 94 Y HN -0.125 nan 8.280 nan 0.000 0.539 95 N N 8.724 127.257 118.700 -0.278 0.000 2.678 95 N HA 0.037 4.770 4.740 -0.011 0.000 0.231 95 N C -0.292 174.855 175.510 -0.606 0.000 1.038 95 N CA -0.608 52.160 53.050 -0.470 0.000 0.932 95 N CB -0.101 38.200 38.487 -0.310 0.000 1.176 95 N HN 0.840 nan 8.380 nan 0.000 0.511 96 W N 3.991 124.783 121.300 -0.846 0.000 3.043 96 W HA 0.215 4.869 4.660 -0.011 0.000 0.435 96 W C 0.483 176.780 176.519 -0.370 0.000 0.851 96 W CA -0.585 56.370 57.345 -0.651 0.000 2.031 96 W CB -0.848 28.240 29.460 -0.620 0.000 0.919 96 W HN 0.418 nan 8.180 nan 0.000 0.796 97 E N 2.529 122.501 120.200 -0.380 0.000 2.517 97 E HA -0.372 3.971 4.350 -0.011 0.000 0.251 97 E C 1.461 177.894 176.600 -0.278 0.000 0.990 97 E CA 2.932 59.156 56.400 -0.294 0.000 1.133 97 E CB -0.539 28.999 29.700 -0.270 0.000 1.088 97 E HN 0.376 nan 8.360 nan 0.000 0.516 98 N N -0.152 118.387 118.700 -0.268 0.000 2.184 98 N HA 0.065 4.799 4.740 -0.011 0.000 0.206 98 N C -0.148 175.214 175.510 -0.247 0.000 1.151 98 N CA 0.022 52.907 53.050 -0.274 0.000 0.878 98 N CB 0.592 38.926 38.487 -0.255 0.000 1.014 98 N HN 0.169 nan 8.380 nan 0.000 0.512 99 L N 0.474 121.585 121.223 -0.187 0.000 3.865 99 L HA -0.222 4.111 4.340 -0.011 0.000 0.408 99 L C -0.382 176.485 176.870 -0.004 0.000 1.209 99 L CA 0.278 55.101 54.840 -0.028 0.000 0.940 99 L CB -2.891 39.166 42.059 -0.004 0.000 1.971 99 L HN 0.414 nan 8.230 nan 0.000 0.899 100 D N 0.735 121.085 120.400 -0.084 0.000 2.423 100 D HA 0.310 4.943 4.640 -0.011 0.000 0.238 100 D C 0.970 177.238 176.300 -0.054 0.000 1.142 100 D CA 0.207 54.153 54.000 -0.089 0.000 0.884 100 D CB 0.402 41.125 40.800 -0.129 0.000 1.199 100 D HN 0.246 nan 8.370 nan 0.000 0.438 101 R N 1.079 121.504 120.500 -0.125 0.000 3.333 101 R HA -0.245 4.088 4.340 -0.011 0.000 0.256 101 R C -0.653 175.581 176.300 -0.110 0.000 1.010 101 R CA 0.268 56.212 56.100 -0.261 0.000 0.680 101 R CB -2.018 27.913 30.300 -0.614 0.000 1.102 101 R HN 0.410 nan 8.270 nan 0.000 0.440 102 N N 1.628 120.325 118.700 -0.005 0.000 2.807 102 N HA 0.301 5.034 4.740 -0.011 0.000 0.259 102 N C -0.640 174.821 175.510 -0.080 0.000 1.149 102 N CA -0.028 53.017 53.050 -0.009 0.000 1.042 102 N CB 0.335 38.901 38.487 0.133 0.000 1.367 102 N HN 0.474 nan 8.380 nan 0.000 0.516 103 I N 0.827 121.300 120.570 -0.161 0.000 2.775 103 I HA 0.705 4.868 4.170 -0.011 0.000 0.295 103 I C -1.742 174.360 176.117 -0.025 0.000 1.287 103 I CA -0.669 60.594 61.300 -0.060 0.000 1.029 103 I CB 1.777 39.757 38.000 -0.034 0.000 1.282 103 I HN 0.371 nan 8.210 nan 0.000 0.426 104 A N 6.992 129.894 122.820 0.138 0.000 2.572 104 A HA 0.824 5.138 4.320 -0.011 0.000 0.295 104 A C -2.131 175.652 177.584 0.332 0.000 1.072 104 A CA -0.543 51.654 52.037 0.266 0.000 0.691 104 A CB 1.811 20.873 19.000 0.103 0.000 1.291 104 A HN 0.642 nan 8.150 nan 0.000 0.404 105 L N 1.185 122.638 121.223 0.384 0.000 2.342 105 L HA 0.719 5.052 4.340 -0.011 0.000 0.271 105 L C -0.493 176.586 176.870 0.349 0.000 1.008 105 L CA -0.347 54.687 54.840 0.325 0.000 0.818 105 L CB 2.039 44.199 42.059 0.168 0.000 1.296 105 L HN 0.765 nan 8.230 nan 0.000 0.427 106 M N 3.128 122.936 119.600 0.346 0.000 2.326 106 M HA 0.416 4.889 4.480 -0.011 0.000 0.306 106 M C -0.893 175.453 176.300 0.077 0.000 1.054 106 M CA -0.551 54.878 55.300 0.216 0.000 0.922 106 M CB 2.513 35.197 32.600 0.141 0.000 1.632 106 M HN 0.341 nan 8.290 nan 0.000 0.436 107 K N 3.688 123.984 120.400 -0.174 0.000 2.213 107 K HA 0.591 4.904 4.320 -0.011 0.000 0.270 107 K C -1.136 175.275 176.600 -0.315 0.000 1.002 107 K CA -0.502 55.392 56.287 -0.655 0.000 0.868 107 K CB 1.049 33.023 32.500 -0.877 0.000 1.093 107 K HN 0.726 nan 8.250 nan 0.000 0.454 108 L N 4.550 125.598 121.223 -0.293 0.000 2.426 108 L HA 0.095 4.428 4.340 -0.011 0.000 0.271 108 L C 1.650 178.434 176.870 -0.143 0.000 1.169 108 L CA -0.026 54.728 54.840 -0.144 0.000 0.836 108 L CB 0.700 42.702 42.059 -0.095 0.000 1.112 108 L HN 0.799 nan 8.230 nan 0.000 0.465 109 K N 1.409 121.760 120.400 -0.082 0.000 2.057 109 K HA -0.063 4.251 4.320 -0.011 0.000 0.207 109 K C 0.060 176.617 176.600 -0.072 0.000 1.049 109 K CA 1.335 57.580 56.287 -0.069 0.000 0.931 109 K CB 0.332 32.809 32.500 -0.039 0.000 0.714 109 K HN 0.376 nan 8.250 nan 0.000 0.440 110 K N 0.909 121.271 120.400 -0.064 0.000 2.468 110 K HA 0.324 4.637 4.320 -0.011 0.000 0.252 110 K C -2.717 173.844 176.600 -0.065 0.000 0.932 110 K CA -2.280 53.971 56.287 -0.060 0.000 0.794 110 K CB 1.740 34.216 32.500 -0.040 0.000 1.241 110 K HN -0.022 nan 8.250 nan 0.000 0.428 111 P HA -0.003 nan 4.420 nan 0.000 0.267 111 P C -0.039 177.216 177.300 -0.075 0.000 1.200 111 P CA -0.335 62.713 63.100 -0.087 0.000 0.772 111 P CB 0.766 32.400 31.700 -0.111 0.000 0.855 112 V N 2.185 122.064 119.914 -0.058 0.000 2.644 112 V HA 0.526 4.639 4.120 -0.011 0.000 0.295 112 V C 0.028 176.060 176.094 -0.103 0.000 1.053 112 V CA -0.645 61.644 62.300 -0.018 0.000 0.987 112 V CB 1.137 33.006 31.823 0.077 0.000 1.006 112 V HN 0.774 nan 8.190 nan 0.000 0.472 113 A N 5.979 128.772 122.820 -0.044 0.000 2.328 113 A HA 0.663 4.976 4.320 -0.011 0.000 0.284 113 A C -0.463 177.180 177.584 0.099 0.000 1.160 113 A CA -0.382 51.609 52.037 -0.075 0.000 0.818 113 A CB -0.016 18.978 19.000 -0.011 0.000 1.087 113 A HN 0.659 nan 8.150 nan 0.000 0.504 114 F N 1.674 121.654 119.950 0.049 0.000 2.444 114 F HA 0.488 5.009 4.527 -0.011 0.000 0.331 114 F C 1.340 177.186 175.800 0.077 0.000 1.167 114 F CA 0.115 58.157 58.000 0.070 0.000 1.262 114 F CB 0.807 39.852 39.000 0.075 0.000 1.196 114 F HN 0.774 nan 8.300 nan 0.000 0.583 115 S N -0.550 115.317 115.700 0.279 0.000 2.800 115 S HA 0.323 4.786 4.470 -0.011 0.000 0.293 115 S C 0.011 174.607 174.600 -0.007 0.000 1.209 115 S CA -0.754 57.530 58.200 0.141 0.000 0.884 115 S CB 1.157 64.467 63.200 0.184 0.000 1.244 115 S HN 0.330 nan 8.310 nan 0.000 0.540 116 D N -0.068 120.206 120.400 -0.210 0.000 2.310 116 D HA 0.084 4.717 4.640 -0.011 0.000 0.212 116 D C 0.643 176.533 176.300 -0.684 0.000 0.965 116 D CA 1.378 55.061 54.000 -0.527 0.000 0.879 116 D CB -0.265 40.025 40.800 -0.850 0.000 0.921 116 D HN 0.584 nan 8.370 nan 0.000 0.510 117 Y N -0.742 119.531 120.300 -0.046 0.000 2.444 117 Y HA 0.373 4.904 4.550 -0.032 0.000 0.249 117 Y C 0.651 176.510 175.900 -0.067 0.000 1.134 117 Y CA -0.203 57.850 58.100 -0.079 0.000 1.261 117 Y CB 0.942 39.366 38.460 -0.060 0.000 1.143 117 Y HN -0.205 nan 8.280 nan 0.000 0.523 118 I N 0.313 120.943 120.570 0.101 0.000 2.468 118 I HA 0.354 4.517 4.170 -0.011 0.000 0.285 118 I C -1.329 174.839 176.117 0.085 0.000 1.039 118 I CA -0.560 60.809 61.300 0.115 0.000 1.074 118 I CB 1.793 39.918 38.000 0.208 0.000 1.228 118 I HN 0.038 nan 8.210 nan 0.000 0.436 119 H N 7.197 126.175 119.070 -0.154 0.000 3.123 119 H HA 0.400 4.950 4.556 -0.010 0.000 0.346 119 H C -2.956 172.293 175.328 -0.132 0.000 1.138 119 H CA -0.918 54.914 56.048 -0.360 0.000 1.273 119 H CB 3.061 32.682 29.762 -0.234 0.000 1.926 119 H HN 0.203 nan 8.280 nan 0.000 0.524 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.623 176.728 177.300 0.084 0.000 1.240 120 P CA -0.334 62.694 63.100 -0.120 0.000 0.798 120 P CB 1.822 33.384 31.700 -0.229 0.000 0.979 121 V N 2.433 122.336 119.914 -0.017 0.000 2.837 121 V HA 0.263 4.377 4.120 -0.011 0.000 0.310 121 V C -0.118 175.811 176.094 -0.275 0.000 1.059 121 V CA -0.450 61.582 62.300 -0.446 0.000 1.004 121 V CB 1.272 32.533 31.823 -0.938 0.000 1.045 121 V HN 0.690 nan 8.190 nan 0.000 0.465 122 C N 5.240 124.322 119.300 -0.364 0.000 2.459 122 C HA 0.499 4.952 4.460 -0.011 0.000 0.374 122 C C 0.197 175.153 174.990 -0.056 0.000 1.241 122 C CA -0.851 58.008 59.018 -0.265 0.000 2.352 122 C CB 0.104 27.457 27.740 -0.645 0.000 2.490 122 C HN 0.727 nan 8.230 nan 0.000 0.583 123 L N 4.619 125.897 121.223 0.092 0.000 2.325 123 L HA 0.397 4.731 4.340 -0.011 0.000 0.279 123 L C -1.835 175.264 176.870 0.380 0.000 1.054 123 L CA -1.380 53.582 54.840 0.203 0.000 0.804 123 L CB 1.041 43.189 42.059 0.147 0.000 1.200 123 L HN 0.449 nan 8.230 nan 0.000 0.436 124 P HA 0.072 nan 4.420 nan 0.000 0.271 124 P C -1.441 175.992 177.300 0.222 0.000 1.218 124 P CA -0.371 62.855 63.100 0.210 0.000 0.780 124 P CB 0.748 32.494 31.700 0.077 0.000 0.901 125 D N 1.020 121.433 120.400 0.021 0.000 2.437 125 D HA 0.189 4.822 4.640 -0.011 0.000 0.259 125 D C 1.317 177.481 176.300 -0.226 0.000 1.118 125 D CA -0.846 53.193 54.000 0.065 0.000 1.017 125 D CB 0.764 41.588 40.800 0.039 0.000 1.120 125 D HN 0.237 nan 8.370 nan 0.000 0.541 126 R N -0.283 120.103 120.500 -0.190 0.000 2.083 126 R HA -0.218 4.115 4.340 -0.011 0.000 0.237 126 R C 1.857 177.896 176.300 -0.434 0.000 1.137 126 R CA 1.891 57.671 56.100 -0.533 0.000 0.951 126 R CB -0.189 30.045 30.300 -0.110 0.000 0.851 126 R HN 0.759 nan 8.270 nan 0.000 0.434 127 E N -0.041 120.008 120.200 -0.252 0.000 2.110 127 E HA -0.094 4.250 4.350 -0.011 0.000 0.193 127 E C -0.300 176.137 176.600 -0.271 0.000 0.988 127 E CA 1.082 57.353 56.400 -0.216 0.000 0.804 127 E CB 0.001 29.616 29.700 -0.142 0.000 0.745 127 E HN 0.145 nan 8.360 nan 0.000 0.458 128 T N 1.758 116.104 114.554 -0.346 0.000 2.784 128 T HA 0.152 4.495 4.350 -0.011 0.000 0.291 128 T C 0.735 175.208 174.700 -0.377 0.000 0.942 128 T CA 0.613 62.460 62.100 -0.422 0.000 1.161 128 T CB 0.505 68.935 68.868 -0.731 0.000 0.885 128 T HN 0.352 nan 8.240 nan 0.000 0.534 129 L N 1.285 122.443 121.223 -0.108 0.000 2.614 129 L HA -0.129 4.204 4.340 -0.011 0.000 0.457 129 L C 0.299 177.081 176.870 -0.146 0.000 0.720 129 L CA 0.176 55.012 54.840 -0.007 0.000 2.903 129 L CB -0.967 41.071 42.059 -0.036 0.000 0.873 129 L HN 0.428 nan 8.230 nan 0.000 0.686 130 L N 3.173 124.231 121.223 -0.276 0.000 2.384 130 L HA 0.290 4.623 4.340 -0.011 0.000 0.258 130 L C 0.387 177.002 176.870 -0.424 0.000 1.266 130 L CA 1.239 55.844 54.840 -0.392 0.000 1.162 130 L CB -0.159 41.640 42.059 -0.434 0.000 1.375 130 L HN 0.134 nan 8.230 nan 0.000 0.420 131 Q N 1.244 120.714 119.800 -0.550 0.000 2.372 131 Q HA 0.638 4.972 4.340 -0.011 0.000 0.273 131 Q C -0.312 175.400 176.000 -0.479 0.000 1.078 131 Q CA -0.966 54.466 55.803 -0.618 0.000 0.806 131 Q CB 2.241 30.349 28.738 -1.050 0.000 1.332 131 Q HN 0.426 nan 8.270 nan 0.000 0.435 132 A N 0.515 123.152 122.820 -0.305 0.000 2.565 132 A HA 0.400 4.713 4.320 -0.011 0.000 0.237 132 A C 1.232 178.762 177.584 -0.090 0.000 1.053 132 A CA 1.378 53.308 52.037 -0.179 0.000 0.755 132 A CB -0.587 18.332 19.000 -0.136 0.000 0.980 132 A HN 1.106 nan 8.150 nan 0.000 0.506 133 G N 0.667 109.459 108.800 -0.014 0.000 2.284 133 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.230 133 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.230 133 G C 0.126 175.149 174.900 0.204 0.000 1.021 133 G CA 0.332 45.484 45.100 0.087 0.000 0.619 133 G HN 0.802 nan 8.290 nan 0.000 0.510 134 Y N 2.155 122.415 120.300 -0.065 0.000 2.425 134 Y HA 0.530 5.074 4.550 -0.010 0.000 0.331 134 Y C 1.185 177.064 175.900 -0.036 0.000 1.157 134 Y CA -0.555 57.510 58.100 -0.059 0.000 1.372 134 Y CB 0.590 39.000 38.460 -0.083 0.000 1.253 134 Y HN 0.151 nan 8.280 nan 0.000 0.536 135 K N 1.749 122.197 120.400 0.080 0.000 2.130 135 K HA 0.644 4.958 4.320 -0.011 0.000 0.268 135 K C 0.325 176.896 176.600 -0.048 0.000 0.983 135 K CA -0.561 55.747 56.287 0.035 0.000 0.893 135 K CB 1.391 33.898 32.500 0.012 0.000 1.066 135 K HN 0.855 nan 8.250 nan 0.000 0.450 136 G N 1.091 109.771 108.800 -0.200 0.000 2.644 136 G HA2 0.523 4.476 3.960 -0.011 0.000 0.307 136 G HA3 0.523 4.476 3.960 -0.011 0.000 0.307 136 G C -1.337 173.171 174.900 -0.653 0.000 1.250 136 G CA -0.640 43.953 45.100 -0.845 0.000 0.996 136 G HN 0.528 nan 8.290 nan 0.000 0.489 137 R N -0.539 119.602 120.500 -0.597 0.000 2.599 137 R HA 0.663 4.996 4.340 -0.011 0.000 0.295 137 R C -1.646 174.574 176.300 -0.133 0.000 0.963 137 R CA -0.451 55.528 56.100 -0.202 0.000 0.883 137 R CB 2.156 32.459 30.300 0.004 0.000 1.171 137 R HN 0.333 nan 8.270 nan 0.000 0.450 138 V N 2.402 122.328 119.914 0.020 0.000 2.735 138 V HA 0.504 4.618 4.120 -0.011 0.000 0.310 138 V C -0.362 175.771 176.094 0.065 0.000 1.061 138 V CA -0.646 61.722 62.300 0.114 0.000 0.913 138 V CB 2.069 34.037 31.823 0.243 0.000 1.005 138 V HN 0.880 nan 8.190 nan 0.000 0.428 139 T N 2.033 116.607 114.554 0.034 0.000 2.906 139 T HA 0.909 5.253 4.350 -0.011 0.000 0.295 139 T C -0.212 174.427 174.700 -0.102 0.000 1.061 139 T CA 0.349 62.424 62.100 -0.041 0.000 1.000 139 T CB 1.752 70.568 68.868 -0.087 0.000 1.103 139 T HN 1.347 nan 8.240 nan 0.000 0.486 140 G N 1.239 109.932 108.800 -0.178 0.000 2.321 140 G HA2 0.392 4.346 3.960 -0.011 0.000 0.296 140 G HA3 0.392 4.346 3.960 -0.011 0.000 0.296 140 G C -1.937 172.813 174.900 -0.249 0.000 1.287 140 G CA -0.786 44.145 45.100 -0.282 0.000 0.846 140 G HN 0.577 nan 8.290 nan 0.000 0.508 141 W N 0.370 121.656 121.300 -0.023 0.000 2.359 141 W HA 0.607 5.253 4.660 -0.024 0.000 0.344 141 W C 0.934 177.440 176.519 -0.021 0.000 1.170 141 W CA -0.039 57.286 57.345 -0.032 0.000 1.296 141 W CB 1.251 30.690 29.460 -0.035 0.000 1.197 141 W HN 0.825 nan 8.180 nan 0.000 0.618 142 G N 1.653 110.598 108.800 0.242 0.000 2.483 142 G HA2 0.298 4.252 3.960 -0.011 0.000 0.248 142 G HA3 0.298 4.252 3.960 -0.011 0.000 0.248 142 G C -0.556 174.405 174.900 0.101 0.000 1.248 142 G CA -0.133 45.043 45.100 0.127 0.000 0.838 142 G HN 0.595 nan 8.290 nan 0.000 0.566 151 Q N -0.268 119.532 119.800 0.001 0.000 3.375 151 Q HA 0.637 4.970 4.340 -0.011 0.000 0.295 151 Q C -2.629 173.371 176.000 0.000 0.000 0.996 151 Q CA -1.386 54.419 55.803 0.004 0.000 0.801 151 Q CB 2.598 31.325 28.738 -0.018 0.000 2.066 151 Q HN 0.408 nan 8.270 nan 0.000 0.424 152 P HA 0.244 nan 4.420 nan 0.000 0.300 152 P C -0.773 176.456 177.300 -0.118 0.000 1.272 152 P CA -0.422 62.664 63.100 -0.024 0.000 1.151 152 P CB 2.396 34.152 31.700 0.094 0.000 1.682 153 S N -0.331 115.327 115.700 -0.071 0.000 2.433 153 S HA 0.200 4.663 4.470 -0.011 0.000 0.216 153 S C 1.070 175.607 174.600 -0.106 0.000 1.031 153 S CA 0.842 58.981 58.200 -0.100 0.000 0.931 153 S CB -1.046 62.126 63.200 -0.046 0.000 0.875 153 S HN 0.492 nan 8.310 nan 0.000 0.553 154 V N -0.283 119.606 119.914 -0.041 0.000 3.096 154 V HA 0.726 4.839 4.120 -0.011 0.000 0.319 154 V C -0.037 176.106 176.094 0.081 0.000 1.103 154 V CA -1.431 60.798 62.300 -0.118 0.000 1.016 154 V CB 0.930 32.545 31.823 -0.346 0.000 1.090 154 V HN 0.460 nan 8.190 nan 0.000 0.449 155 L N 2.539 123.722 121.223 -0.066 0.000 2.514 155 L HA 0.277 4.611 4.340 -0.011 0.000 0.280 155 L C 0.255 177.099 176.870 -0.043 0.000 1.223 155 L CA 1.090 55.873 54.840 -0.095 0.000 0.864 155 L CB 0.044 41.974 42.059 -0.216 0.000 1.118 155 L HN 0.842 nan 8.230 nan 0.000 0.494 156 Q N 3.387 123.171 119.800 -0.028 0.000 2.248 156 Q HA 0.591 4.924 4.340 -0.011 0.000 0.263 156 Q C -1.151 174.844 176.000 -0.007 0.000 1.007 156 Q CA -0.582 55.227 55.803 0.009 0.000 0.877 156 Q CB 2.309 31.073 28.738 0.044 0.000 1.315 156 Q HN 0.546 nan 8.270 nan 0.000 0.454 157 V N 1.110 121.036 119.914 0.019 0.000 2.789 157 V HA 0.782 4.895 4.120 -0.011 0.000 0.311 157 V C -1.247 174.881 176.094 0.056 0.000 1.073 157 V CA -0.698 61.616 62.300 0.024 0.000 0.921 157 V CB 2.166 33.996 31.823 0.012 0.000 1.009 157 V HN 0.590 nan 8.190 nan 0.000 0.426 158 V N 2.971 122.929 119.914 0.075 0.000 2.841 158 V HA 0.700 4.813 4.120 -0.011 0.000 0.310 158 V C -0.856 175.306 176.094 0.113 0.000 1.090 158 V CA -0.881 61.488 62.300 0.115 0.000 0.930 158 V CB 1.941 33.855 31.823 0.151 0.000 1.014 158 V HN 0.925 nan 8.190 nan 0.000 0.425 159 N N 3.574 122.360 118.700 0.144 0.000 2.392 159 N HA 0.814 5.547 4.740 -0.011 0.000 0.283 159 N C -1.279 174.323 175.510 0.152 0.000 1.003 159 N CA -0.618 52.497 53.050 0.108 0.000 0.892 159 N CB 2.037 40.590 38.487 0.110 0.000 1.193 159 N HN 0.690 nan 8.380 nan 0.000 0.487 160 L N 2.455 123.712 121.223 0.057 0.000 2.401 160 L HA 0.661 4.995 4.340 -0.011 0.000 0.266 160 L C -2.446 174.384 176.870 -0.067 0.000 0.991 160 L CA -2.108 52.691 54.840 -0.069 0.000 0.818 160 L CB 2.449 44.564 42.059 0.093 0.000 1.321 160 L HN 0.317 nan 8.230 nan 0.000 0.413 161 P HA 0.292 nan 4.420 nan 0.000 0.288 161 P C -0.468 176.796 177.300 -0.060 0.000 1.267 161 P CA -0.357 62.677 63.100 -0.110 0.000 0.815 161 P CB 1.417 33.016 31.700 -0.169 0.000 0.989 162 I N 2.258 122.824 120.570 -0.006 0.000 2.648 162 I HA 0.040 4.203 4.170 -0.011 0.000 0.284 162 I C 0.712 176.746 176.117 -0.138 0.000 1.153 162 I CA -0.103 61.151 61.300 -0.078 0.000 1.426 162 I CB 0.561 38.466 38.000 -0.158 0.000 1.381 162 I HN 0.067 nan 8.210 nan 0.000 0.571 163 V N 5.721 125.517 119.914 -0.197 0.000 2.539 163 V HA 0.142 4.256 4.120 -0.011 0.000 0.292 163 V C -0.013 175.955 176.094 -0.211 0.000 1.045 163 V CA -0.826 61.301 62.300 -0.288 0.000 0.945 163 V CB 1.538 32.999 31.823 -0.604 0.000 0.993 163 V HN 0.646 nan 8.190 nan 0.000 0.464 164 E N 3.035 123.129 120.200 -0.175 0.000 2.442 164 E HA 0.069 4.413 4.350 -0.011 0.000 0.262 164 E C 1.089 177.628 176.600 -0.102 0.000 1.004 164 E CA 0.165 56.495 56.400 -0.118 0.000 0.928 164 E CB 0.243 29.892 29.700 -0.086 0.000 0.937 164 E HN 0.379 nan 8.360 nan 0.000 0.446 165 R N 3.107 123.573 120.500 -0.058 0.000 2.105 165 R HA -0.119 4.215 4.340 -0.011 0.000 0.239 165 R C -0.862 175.436 176.300 -0.003 0.000 1.135 165 R CA 1.331 57.421 56.100 -0.016 0.000 0.967 165 R CB -1.130 29.176 30.300 0.011 0.000 0.861 165 R HN 0.478 nan 8.270 nan 0.000 0.442 166 P HA -0.074 nan 4.420 nan 0.000 0.217 166 P C 1.394 178.700 177.300 0.010 0.000 1.151 166 P CA 0.921 64.024 63.100 0.005 0.000 0.828 166 P CB 0.073 31.773 31.700 -0.001 0.000 0.788 167 V N -0.573 119.328 119.914 -0.021 0.000 2.427 167 V HA -0.249 3.864 4.120 -0.011 0.000 0.248 167 V C 2.630 178.724 176.094 -0.000 0.000 1.051 167 V CA 1.857 64.149 62.300 -0.014 0.000 1.048 167 V CB -1.447 30.328 31.823 -0.081 0.000 0.666 167 V HN 0.268 nan 8.190 nan 0.000 0.456 168 c N 0.372 118.933 118.600 -0.064 0.000 2.432 168 c HA -0.191 4.373 4.570 -0.011 0.000 0.277 168 c C 2.897 177.084 174.090 0.162 0.000 1.249 168 c CA 1.857 58.175 56.329 -0.018 0.000 1.725 168 c CB -0.880 41.586 42.510 -0.073 0.000 2.028 168 c HN 0.633 nan 8.230 nan 0.000 0.477 169 K N -0.022 120.455 120.400 0.128 0.000 2.063 169 K HA -0.171 4.142 4.320 -0.011 0.000 0.208 169 K C 1.371 178.040 176.600 0.114 0.000 1.048 169 K CA 2.157 58.521 56.287 0.129 0.000 0.928 169 K CB -0.296 32.250 32.500 0.077 0.000 0.713 169 K HN 0.518 nan 8.250 nan 0.000 0.442 170 D N -0.144 120.315 120.400 0.098 0.000 2.355 170 D HA -0.053 4.580 4.640 -0.011 0.000 0.218 170 D C 1.521 177.891 176.300 0.117 0.000 1.004 170 D CA 0.797 54.850 54.000 0.089 0.000 0.880 170 D CB 0.356 41.199 40.800 0.071 0.000 0.911 170 D HN 0.315 nan 8.370 nan 0.000 0.528 171 S N -1.042 114.760 115.700 0.171 0.000 2.562 171 S HA 0.031 4.494 4.470 -0.011 0.000 0.221 171 S C 0.900 175.606 174.600 0.176 0.000 0.975 171 S CA -0.055 58.264 58.200 0.198 0.000 0.918 171 S CB 0.380 63.782 63.200 0.337 0.000 0.772 171 S HN 0.079 nan 8.310 nan 0.000 0.531 172 T N -0.181 114.473 114.554 0.166 0.000 2.894 172 T HA 0.544 4.888 4.350 -0.011 0.000 0.309 172 T C -0.269 174.466 174.700 0.059 0.000 1.208 172 T CA -0.761 61.414 62.100 0.125 0.000 1.016 172 T CB 1.598 70.578 68.868 0.185 0.000 1.192 172 T HN 0.068 nan 8.240 nan 0.000 0.491 173 R N 1.628 122.138 120.500 0.016 0.000 2.276 173 R HA 0.355 4.688 4.340 -0.011 0.000 0.196 173 R C 1.155 177.427 176.300 -0.048 0.000 0.961 173 R CA 0.155 56.248 56.100 -0.012 0.000 1.024 173 R CB -0.515 29.772 30.300 -0.021 0.000 0.940 173 R HN 0.715 nan 8.270 nan 0.000 0.480 174 I N -0.871 119.652 120.570 -0.078 0.000 2.779 174 I HA 0.101 4.265 4.170 -0.011 0.000 0.285 174 I C 0.184 176.228 176.117 -0.123 0.000 1.134 174 I CA -0.563 60.656 61.300 -0.136 0.000 1.398 174 I CB 0.732 38.598 38.000 -0.223 0.000 1.404 174 I HN -0.056 nan 8.210 nan 0.000 0.587 175 R N 7.283 127.704 120.500 -0.131 0.000 2.272 175 R HA 0.364 4.698 4.340 -0.011 0.000 0.334 175 R C -0.035 176.188 176.300 -0.129 0.000 1.117 175 R CA -0.479 55.558 56.100 -0.105 0.000 0.966 175 R CB 0.031 30.271 30.300 -0.100 0.000 1.049 175 R HN 0.811 nan 8.270 nan 0.000 0.477 176 I N 1.141 121.655 120.570 -0.094 0.000 3.004 176 I HA 0.350 4.513 4.170 -0.011 0.000 0.287 176 I C 0.094 176.184 176.117 -0.044 0.000 1.144 176 I CA -0.532 60.713 61.300 -0.092 0.000 1.353 176 I CB 1.371 39.399 38.000 0.046 0.000 1.417 176 I HN 0.574 nan 8.210 nan 0.000 0.602 177 T N -0.817 113.720 114.554 -0.028 0.000 2.888 177 T HA 0.337 4.681 4.350 -0.011 0.000 0.288 177 T C 0.277 175.000 174.700 0.039 0.000 1.063 177 T CA -0.664 61.428 62.100 -0.013 0.000 1.010 177 T CB 1.695 70.534 68.868 -0.047 0.000 1.214 177 T HN 0.613 nan 8.240 nan 0.000 0.533 178 D N 0.439 120.855 120.400 0.026 0.000 2.371 178 D HA 0.009 4.643 4.640 -0.011 0.000 0.221 178 D C 0.995 177.336 176.300 0.069 0.000 0.986 178 D CA 0.418 54.450 54.000 0.053 0.000 0.899 178 D CB -0.091 40.715 40.800 0.011 0.000 0.902 178 D HN 0.445 nan 8.370 nan 0.000 0.530 179 N N 0.518 119.242 118.700 0.041 0.000 2.449 179 N HA 0.035 4.769 4.740 -0.011 0.000 0.191 179 N C 0.586 176.197 175.510 0.168 0.000 1.161 179 N CA 0.211 53.294 53.050 0.055 0.000 0.863 179 N CB 0.305 38.771 38.487 -0.034 0.000 0.980 179 N HN 0.425 nan 8.380 nan 0.000 0.458 180 M N -1.162 118.568 119.600 0.216 0.000 2.575 180 M HA 0.618 5.092 4.480 -0.011 0.000 0.284 180 M C -1.448 175.074 176.300 0.369 0.000 1.253 180 M CA -1.097 54.348 55.300 0.242 0.000 0.861 180 M CB 2.408 35.115 32.600 0.179 0.000 1.733 180 M HN -0.145 nan 8.290 nan 0.000 0.462 181 F N -1.000 119.082 119.950 0.219 0.000 2.664 181 F HA 0.925 5.445 4.527 -0.012 0.000 0.317 181 F C -1.621 174.164 175.800 -0.025 0.000 1.108 181 F CA -1.056 56.984 58.000 0.067 0.000 0.957 181 F CB 1.112 40.067 39.000 -0.075 0.000 1.365 181 F HN 0.740 nan 8.300 nan 0.000 0.475 182 c N 1.596 120.188 118.600 -0.013 0.000 2.454 182 c HA 0.991 5.554 4.570 -0.011 0.000 0.336 182 c C -0.126 173.925 174.090 -0.064 0.000 1.189 182 c CA -0.145 56.007 56.329 -0.294 0.000 1.877 182 c CB 0.938 43.107 42.510 -0.569 0.000 2.348 182 c HN 1.113 nan 8.230 nan 0.000 0.508 183 A N 1.338 124.158 122.820 0.001 0.000 2.488 183 A HA 0.738 5.051 4.320 -0.011 0.000 0.298 183 A C -1.691 175.982 177.584 0.148 0.000 1.044 183 A CA -0.399 51.641 52.037 0.005 0.000 0.693 183 A CB 0.556 19.492 19.000 -0.106 0.000 1.272 183 A HN 0.739 nan 8.150 nan 0.000 0.402 184 Y N 1.206 121.661 120.300 0.258 0.000 2.307 184 Y HA 0.342 4.885 4.550 -0.012 0.000 0.324 184 Y C 1.480 177.528 175.900 0.247 0.000 1.238 184 Y CA -0.163 58.064 58.100 0.211 0.000 1.280 184 Y CB 1.069 39.605 38.460 0.126 0.000 1.248 184 Y HN 0.782 nan 8.280 nan 0.000 0.508 185 K N 1.150 121.782 120.400 0.387 0.000 2.152 185 K HA -0.140 4.173 4.320 -0.011 0.000 0.206 185 K C 0.180 176.867 176.600 0.145 0.000 1.048 185 K CA 0.864 57.317 56.287 0.277 0.000 0.933 185 K CB -0.365 32.263 32.500 0.214 0.000 0.721 185 K HN 0.612 nan 8.250 nan 0.000 0.447 186 K N -0.851 119.342 120.400 -0.345 0.000 2.659 186 K HA -0.274 4.039 4.320 -0.011 0.000 0.201 186 K C 0.388 176.783 176.600 -0.341 0.000 1.258 186 K CA 1.562 57.535 56.287 -0.524 0.000 1.002 186 K CB -0.186 31.611 32.500 -1.173 0.000 0.672 186 K HN 0.039 nan 8.250 nan 0.000 0.890 187 R N -0.594 119.801 120.500 -0.175 0.000 2.442 187 R HA 0.182 4.515 4.340 -0.011 0.000 0.312 187 R C -0.509 175.866 176.300 0.125 0.000 0.869 187 R CA 0.604 56.745 56.100 0.068 0.000 1.043 187 R CB 0.318 30.644 30.300 0.044 0.000 1.433 187 R HN 0.677 nan 8.270 nan 0.000 0.634 188 G N -0.171 108.729 108.800 0.166 0.000 2.606 188 G HA2 0.439 4.393 3.960 -0.011 0.000 0.252 188 G HA3 0.439 4.393 3.960 -0.011 0.000 0.252 188 G C -0.873 174.165 174.900 0.230 0.000 1.206 188 G CA 0.253 45.457 45.100 0.173 0.000 0.861 188 G HN 0.270 nan 8.290 nan 0.000 0.561 189 D N -1.627 118.879 120.400 0.178 0.000 2.694 189 D HA 0.502 5.136 4.640 -0.011 0.000 0.260 189 D C -0.295 176.098 176.300 0.155 0.000 1.250 189 D CA -0.019 54.092 54.000 0.185 0.000 0.763 189 D CB 1.428 42.320 40.800 0.153 0.000 1.311 189 D HN 0.654 nan 8.370 nan 0.000 0.420 190 A N 0.265 123.191 122.820 0.176 0.000 2.304 190 A HA 0.655 4.969 4.320 -0.011 0.000 0.271 190 A C 0.065 177.697 177.584 0.079 0.000 1.091 190 A CA -0.190 51.932 52.037 0.141 0.000 0.812 190 A CB 0.327 19.443 19.000 0.193 0.000 1.056 190 A HN 0.628 nan 8.150 nan 0.000 0.489 191 c N -0.720 117.906 118.600 0.044 0.000 3.119 191 c HA 0.485 5.049 4.570 -0.011 0.000 0.359 191 c C 1.966 176.034 174.090 -0.036 0.000 1.486 191 c CA -0.205 56.129 56.329 0.007 0.000 1.556 191 c CB 1.150 43.669 42.510 0.013 0.000 2.063 191 c HN 1.113 nan 8.230 nan 0.000 0.454 192 E N 0.696 120.849 120.200 -0.077 0.000 2.070 192 E HA -0.196 4.148 4.350 -0.011 0.000 0.197 192 E C 1.859 178.399 176.600 -0.101 0.000 1.004 192 E CA 1.975 58.288 56.400 -0.145 0.000 0.805 192 E CB -0.460 29.134 29.700 -0.177 0.000 0.744 192 E HN 0.914 nan 8.360 nan 0.000 0.451 193 G N 0.110 108.875 108.800 -0.058 0.000 2.509 193 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.218 193 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.218 193 G C 0.925 175.800 174.900 -0.042 0.000 1.124 193 G CA 0.791 45.865 45.100 -0.042 0.000 0.776 193 G HN 0.277 nan 8.290 nan 0.000 0.547 194 D N 0.454 120.837 120.400 -0.028 0.000 2.339 194 D HA 0.076 4.709 4.640 -0.011 0.000 0.217 194 D C 1.023 177.317 176.300 -0.010 0.000 1.050 194 D CA 0.076 54.066 54.000 -0.016 0.000 0.856 194 D CB 0.238 41.051 40.800 0.022 0.000 0.922 194 D HN 0.071 nan 8.370 nan 0.000 0.518 195 S N -0.214 115.470 115.700 -0.026 0.000 2.573 195 S HA 0.252 4.716 4.470 -0.011 0.000 0.297 195 S C 1.638 176.206 174.600 -0.052 0.000 1.280 195 S CA 0.848 59.046 58.200 -0.003 0.000 1.061 195 S CB 0.857 64.064 63.200 0.012 0.000 0.812 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.075 110.865 108.800 -0.017 0.000 2.253 196 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.251 196 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.251 196 G C 0.445 175.369 174.900 0.040 0.000 0.998 196 G CA 0.033 45.120 45.100 -0.021 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.877 109.709 108.800 0.054 0.000 2.599 197 G HA2 0.599 4.552 3.960 -0.011 0.000 0.264 197 G HA3 0.599 4.552 3.960 -0.011 0.000 0.264 197 G C -1.988 173.013 174.900 0.169 0.000 1.200 197 G CA -0.243 44.910 45.100 0.089 0.000 0.896 197 G HN 0.369 nan 8.290 nan 0.000 0.536 198 P HA 0.280 nan 4.420 nan 0.000 0.286 198 P C -1.394 176.085 177.300 0.298 0.000 1.261 198 P CA -0.496 62.742 63.100 0.229 0.000 0.821 198 P CB 1.466 33.262 31.700 0.161 0.000 1.013 199 F N 4.680 124.736 119.950 0.176 0.000 2.361 199 F HA 0.393 4.915 4.527 -0.008 0.000 0.364 199 F C -0.552 175.323 175.800 0.125 0.000 1.117 199 F CA -0.672 57.404 58.000 0.128 0.000 1.071 199 F CB 0.742 39.756 39.000 0.024 0.000 1.188 199 F HN 0.160 nan 8.300 nan 0.000 0.464 200 V N 4.518 124.357 119.914 -0.126 0.000 2.769 200 V HA 0.706 4.820 4.120 -0.011 0.000 0.312 200 V C -0.628 175.464 176.094 -0.004 0.000 1.058 200 V CA -0.917 61.396 62.300 0.021 0.000 0.952 200 V CB 1.979 33.866 31.823 0.106 0.000 1.019 200 V HN 0.844 nan 8.190 nan 0.000 0.445 201 M N 2.730 122.400 119.600 0.117 0.000 2.518 201 M HA 0.554 5.027 4.480 -0.011 0.000 0.300 201 M C -0.874 175.367 176.300 -0.097 0.000 1.175 201 M CA -0.589 54.715 55.300 0.007 0.000 0.890 201 M CB 2.790 35.379 32.600 -0.018 0.000 1.710 201 M HN 0.804 nan 8.290 nan 0.000 0.453 202 K N 0.938 121.063 120.400 -0.460 0.000 2.213 202 K HA 0.436 4.750 4.320 -0.011 0.000 0.270 202 K C 0.021 176.399 176.600 -0.370 0.000 1.002 202 K CA -0.217 55.595 56.287 -0.791 0.000 0.868 202 K CB 1.810 33.435 32.500 -1.457 0.000 1.093 202 K HN 0.734 nan 8.250 nan 0.000 0.454 203 S N 3.332 118.921 115.700 -0.185 0.000 2.215 203 S HA -0.113 4.350 4.470 -0.011 0.000 0.153 203 S C 0.718 175.231 174.600 -0.145 0.000 1.352 203 S CA 1.022 59.158 58.200 -0.108 0.000 2.310 203 S CB -0.445 62.770 63.200 0.025 0.000 0.348 203 S HN 1.034 nan 8.310 nan 0.000 0.354 204 N N 0.844 119.537 118.700 -0.011 0.000 2.231 204 N HA -0.393 4.340 4.740 -0.011 0.000 0.232 204 N C 0.253 175.758 175.510 -0.009 0.000 1.357 204 N CA 1.261 54.316 53.050 0.008 0.000 0.795 204 N CB -1.360 37.157 38.487 0.050 0.000 1.266 204 N HN 0.652 nan 8.380 nan 0.000 0.616 205 N N -1.066 117.603 118.700 -0.053 0.000 2.828 205 N HA -0.178 4.555 4.740 -0.011 0.000 0.248 205 N C -0.936 174.499 175.510 -0.124 0.000 1.044 205 N CA 1.434 54.427 53.050 -0.095 0.000 0.851 205 N CB -0.689 37.771 38.487 -0.045 0.000 1.136 205 N HN 0.606 nan 8.380 nan 0.000 0.572 206 R N -0.944 119.495 120.500 -0.101 0.000 2.536 206 R HA 0.417 4.751 4.340 -0.011 0.000 0.279 206 R C -0.474 175.656 176.300 -0.282 0.000 1.001 206 R CA -0.509 55.502 56.100 -0.148 0.000 1.027 206 R CB 0.623 30.794 30.300 -0.215 0.000 1.096 206 R HN 0.096 nan 8.270 nan 0.000 0.502 207 W N 1.423 122.566 121.300 -0.262 0.000 2.351 207 W HA 0.311 4.967 4.660 -0.006 0.000 0.311 207 W C -0.544 175.628 176.519 -0.579 0.000 1.168 207 W CA -0.019 57.146 57.345 -0.300 0.000 1.200 207 W CB 0.662 29.915 29.460 -0.345 0.000 1.221 207 W HN 0.394 nan 8.180 nan 0.000 0.519 208 Y N 1.111 121.394 120.300 -0.028 0.000 2.462 208 Y HA 0.224 4.768 4.550 -0.010 0.000 0.346 208 Y C 0.047 175.916 175.900 -0.053 0.000 0.976 208 Y CA -1.367 56.693 58.100 -0.067 0.000 1.044 208 Y CB 1.991 40.427 38.460 -0.038 0.000 1.230 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.353 123.205 119.800 0.086 0.000 2.377 209 Q HA 0.219 4.552 4.340 -0.011 0.000 0.249 209 Q C -0.090 176.048 176.000 0.230 0.000 1.005 209 Q CA -0.408 55.461 55.803 0.109 0.000 0.912 209 Q CB 0.623 29.390 28.738 0.049 0.000 1.223 209 Q HN 0.756 nan 8.270 nan 0.000 0.459 210 M N 1.968 121.749 119.600 0.303 0.000 2.501 210 M HA 0.288 4.761 4.480 -0.011 0.000 0.261 210 M C 0.697 177.254 176.300 0.430 0.000 1.129 210 M CA 0.516 56.004 55.300 0.314 0.000 1.126 210 M CB 0.205 32.960 32.600 0.259 0.000 1.359 210 M HN 0.579 nan 8.290 nan 0.000 0.471 211 G N 0.153 109.255 108.800 0.503 0.000 2.695 211 G HA2 0.714 4.667 3.960 -0.011 0.000 0.290 211 G HA3 0.714 4.667 3.960 -0.011 0.000 0.290 211 G C -1.513 173.602 174.900 0.358 0.000 1.410 211 G CA -0.616 44.725 45.100 0.402 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.899 121.629 120.570 0.267 0.000 2.418 212 I HA 0.251 4.415 4.170 -0.011 0.000 0.287 212 I C 0.086 176.299 176.117 0.160 0.000 1.008 212 I CA -0.996 60.436 61.300 0.219 0.000 1.104 212 I CB 2.173 40.260 38.000 0.145 0.000 1.264 212 I HN 0.127 nan 8.210 nan 0.000 0.438 213 V N 5.509 125.523 119.914 0.166 0.000 2.557 213 V HA -0.049 4.065 4.120 -0.011 0.000 0.301 213 V C 0.792 176.843 176.094 -0.073 0.000 1.026 213 V CA 0.665 62.914 62.300 -0.085 0.000 1.137 213 V CB 0.728 32.578 31.823 0.045 0.000 0.917 213 V HN 0.890 nan 8.190 nan 0.000 0.484 214 S N 5.002 120.577 115.700 -0.207 0.000 2.337 214 S HA 0.292 4.755 4.470 -0.011 0.000 0.258 214 S C -0.154 174.487 174.600 0.069 0.000 1.178 214 S CA -0.685 57.535 58.200 0.033 0.000 1.023 214 S CB 0.482 63.682 63.200 -0.000 0.000 1.136 214 S HN 0.796 nan 8.310 nan 0.000 0.458 215 W N 1.547 122.696 121.300 -0.251 0.000 2.231 215 W HA 0.443 5.098 4.660 -0.009 0.000 0.341 215 W C 0.003 176.453 176.519 -0.116 0.000 1.298 215 W CA 0.582 57.722 57.345 -0.341 0.000 1.266 215 W CB -0.296 28.951 29.460 -0.355 0.000 1.172 215 W HN 0.663 nan 8.180 nan 0.000 0.568 216 G N 3.638 112.026 108.800 -0.688 0.000 2.698 216 G HA2 0.474 4.428 3.960 -0.011 0.000 0.293 216 G HA3 0.474 4.428 3.960 -0.011 0.000 0.293 216 G C -1.923 172.649 174.900 -0.547 0.000 1.437 216 G CA -0.665 44.217 45.100 -0.363 0.000 0.852 216 G HN 0.496 nan 8.290 nan 0.000 0.499 220 c N 1.120 119.724 118.600 0.006 0.000 2.717 220 c HA 0.740 5.303 4.570 -0.011 0.000 0.306 220 c C 0.961 175.065 174.090 0.024 0.000 1.225 220 c CA -0.387 55.952 56.329 0.018 0.000 1.658 220 c CB -1.471 41.054 42.510 0.026 0.000 1.714 220 c HN 0.636 nan 8.230 nan 0.000 0.463 221 R N 0.302 120.815 120.500 0.022 0.000 2.402 221 R HA 0.034 4.367 4.340 -0.011 0.000 0.248 221 R C -0.383 175.924 176.300 0.013 0.000 0.657 221 R CA -0.181 55.937 56.100 0.030 0.000 0.883 221 R CB -0.165 30.147 30.300 0.021 0.000 1.556 221 R HN 0.515 nan 8.270 nan 0.000 0.499 222 D N 1.307 121.711 120.400 0.006 0.000 2.803 222 D HA -0.182 4.452 4.640 -0.011 0.000 0.233 222 D C 1.005 177.292 176.300 -0.023 0.000 1.182 222 D CA 1.794 55.794 54.000 0.000 0.000 0.726 222 D CB -0.996 39.814 40.800 0.016 0.000 0.987 222 D HN 0.628 nan 8.370 nan 0.000 0.412 223 G N 0.553 109.320 108.800 -0.055 0.000 2.189 223 G HA2 -0.390 3.563 3.960 -0.011 0.000 0.267 223 G HA3 -0.390 3.563 3.960 -0.011 0.000 0.267 223 G C 0.615 175.396 174.900 -0.199 0.000 0.975 223 G CA 0.960 45.998 45.100 -0.104 0.000 0.644 223 G HN 0.694 nan 8.290 nan 0.000 0.537 224 K N -1.209 119.094 120.400 -0.162 0.000 2.240 224 K HA 0.681 4.994 4.320 -0.011 0.000 0.237 224 K C -0.467 175.928 176.600 -0.341 0.000 1.027 224 K CA -0.781 55.400 56.287 -0.177 0.000 0.937 224 K CB 0.722 33.236 32.500 0.025 0.000 1.171 224 K HN 0.117 nan 8.250 nan 0.000 0.479 225 Y N -0.774 119.528 120.300 0.002 0.000 2.446 225 Y HA 0.364 4.907 4.550 -0.012 0.000 0.338 225 Y C 0.738 176.569 175.900 -0.114 0.000 1.055 225 Y CA -0.809 57.248 58.100 -0.070 0.000 1.101 225 Y CB 1.718 40.072 38.460 -0.175 0.000 1.221 225 Y HN 0.654 nan 8.280 nan 0.000 0.460 226 G N 1.457 110.307 108.800 0.083 0.000 2.467 226 G HA2 0.388 4.341 3.960 -0.011 0.000 0.257 226 G HA3 0.388 4.341 3.960 -0.011 0.000 0.257 226 G C -1.249 173.503 174.900 -0.247 0.000 1.227 226 G CA -0.168 44.918 45.100 -0.024 0.000 0.835 226 G HN 0.375 nan 8.290 nan 0.000 0.556 227 F N -0.357 119.438 119.950 -0.259 0.000 2.440 227 F HA 0.615 5.135 4.527 -0.011 0.000 0.328 227 F C -0.400 174.941 175.800 -0.764 0.000 1.070 227 F CA -0.214 57.602 58.000 -0.306 0.000 1.011 227 F CB 2.065 40.970 39.000 -0.158 0.000 1.226 227 F HN 0.311 nan 8.300 nan 0.000 0.491 228 Y N -0.375 119.709 120.300 -0.359 0.000 2.457 228 Y HA 0.340 4.883 4.550 -0.012 0.000 0.343 228 Y C -0.073 175.554 175.900 -0.455 0.000 0.994 228 Y CA -1.305 56.445 58.100 -0.584 0.000 1.031 228 Y CB 1.793 39.442 38.460 -1.353 0.000 1.246 228 Y HN 0.387 nan 8.280 nan 0.000 0.449 229 T N 2.915 117.433 114.554 -0.059 0.000 2.870 229 T HA -0.020 4.323 4.350 -0.011 0.000 0.300 229 T C -0.221 174.587 174.700 0.180 0.000 0.989 229 T CA -0.089 62.045 62.100 0.057 0.000 1.139 229 T CB -0.087 68.825 68.868 0.073 0.000 0.920 229 T HN 0.453 nan 8.240 nan 0.000 0.537 230 H N 4.366 123.546 119.070 0.184 0.000 3.157 230 H HA 0.158 4.708 4.556 -0.010 0.000 0.260 230 H C 1.015 176.493 175.328 0.250 0.000 1.232 230 H CA -0.532 55.718 56.048 0.337 0.000 1.488 230 H CB -0.031 29.913 29.762 0.303 0.000 1.548 230 H HN 0.381 nan 8.280 nan 0.000 0.487 231 V N 6.088 126.271 119.914 0.449 0.000 2.287 231 V HA -0.289 3.825 4.120 -0.011 0.000 0.248 231 V C 2.237 178.546 176.094 0.358 0.000 1.053 231 V CA 1.871 64.380 62.300 0.348 0.000 1.027 231 V CB -0.913 31.089 31.823 0.297 0.000 0.646 231 V HN 0.615 nan 8.190 nan 0.000 0.447 232 F N 1.433 121.594 119.950 0.351 0.000 2.126 232 F HA -0.197 4.324 4.527 -0.012 0.000 0.299 232 F C 2.528 178.420 175.800 0.152 0.000 1.096 232 F CA 1.747 59.891 58.000 0.240 0.000 1.255 232 F CB -0.332 38.819 39.000 0.252 0.000 0.997 232 F HN -0.014 nan 8.300 nan 0.000 0.479 233 R N -0.542 119.965 120.500 0.012 0.000 2.193 233 R HA -0.103 4.230 4.340 -0.011 0.000 0.229 233 R C 1.183 177.394 176.300 -0.148 0.000 1.110 233 R CA 0.909 56.865 56.100 -0.241 0.000 0.988 233 R CB -0.291 29.822 30.300 -0.311 0.000 0.871 233 R HN 0.248 nan 8.270 nan 0.000 0.458 234 L N 0.318 121.535 121.223 -0.010 0.000 2.700 234 L HA 0.127 4.460 4.340 -0.011 0.000 0.234 234 L C 1.716 178.664 176.870 0.130 0.000 1.156 234 L CA 0.750 55.648 54.840 0.097 0.000 0.946 234 L CB -0.193 41.958 42.059 0.153 0.000 1.216 234 L HN -0.025 nan 8.230 nan 0.000 0.493 235 K N 0.084 120.464 120.400 -0.034 0.000 2.063 235 K HA -0.172 4.142 4.320 -0.011 0.000 0.208 235 K C 1.738 178.312 176.600 -0.044 0.000 1.048 235 K CA 1.125 57.386 56.287 -0.043 0.000 0.928 235 K CB 0.334 32.744 32.500 -0.150 0.000 0.713 235 K HN 0.063 nan 8.250 nan 0.000 0.442 236 K N -0.317 120.047 120.400 -0.059 0.000 2.148 236 K HA -0.168 4.145 4.320 -0.011 0.000 0.204 236 K C 1.657 178.256 176.600 -0.002 0.000 1.050 236 K CA 1.043 57.303 56.287 -0.044 0.000 0.942 236 K CB -0.435 32.040 32.500 -0.041 0.000 0.724 236 K HN 0.388 nan 8.250 nan 0.000 0.446 237 W N 1.928 123.181 121.300 -0.077 0.000 2.381 237 W HA -0.067 4.585 4.660 -0.012 0.000 0.301 237 W C 1.709 178.138 176.519 -0.150 0.000 1.205 237 W CA 1.047 58.345 57.345 -0.077 0.000 1.285 237 W CB -0.307 29.175 29.460 0.036 0.000 1.133 237 W HN -0.101 nan 8.180 nan 0.000 0.521 238 I N 0.614 121.114 120.570 -0.116 0.000 2.163 238 I HA -0.394 3.769 4.170 -0.011 0.000 0.243 238 I C 2.719 178.512 176.117 -0.541 0.000 1.085 238 I CA 2.093 63.144 61.300 -0.414 0.000 1.347 238 I CB -0.822 37.110 38.000 -0.113 0.000 1.044 238 I HN 0.169 nan 8.210 nan 0.000 0.408 239 Q N 1.440 121.037 119.800 -0.339 0.000 2.084 239 Q HA -0.281 4.053 4.340 -0.011 0.000 0.202 239 Q C 2.291 178.070 176.000 -0.369 0.000 0.978 239 Q CA 1.816 57.431 55.803 -0.313 0.000 0.844 239 Q CB -0.059 28.571 28.738 -0.180 0.000 0.898 239 Q HN 0.388 nan 8.270 nan 0.000 0.426 240 K N -0.215 119.956 120.400 -0.382 0.000 2.057 240 K HA -0.138 4.175 4.320 -0.011 0.000 0.207 240 K C 1.916 178.202 176.600 -0.523 0.000 1.049 240 K CA 1.515 57.582 56.287 -0.367 0.000 0.931 240 K CB -0.031 32.286 32.500 -0.305 0.000 0.714 240 K HN 0.144 nan 8.250 nan 0.000 0.440 241 V N 1.747 121.132 119.914 -0.882 0.000 2.295 241 V HA -0.257 3.856 4.120 -0.011 0.000 0.246 241 V C 2.373 177.984 176.094 -0.805 0.000 1.049 241 V CA 1.787 63.427 62.300 -1.100 0.000 1.024 241 V CB -0.311 30.504 31.823 -1.681 0.000 0.648 241 V HN 0.327 nan 8.190 nan 0.000 0.447 242 I N 0.183 120.236 120.570 -0.861 0.000 2.202 242 I HA -0.215 3.949 4.170 -0.011 0.000 0.242 242 I C 2.020 177.978 176.117 -0.264 0.000 1.091 242 I CA 1.708 62.541 61.300 -0.780 0.000 1.368 242 I CB -0.499 36.918 38.000 -0.971 0.000 1.058 242 I HN 0.295 nan 8.210 nan 0.000 0.410 243 D N -0.005 120.250 120.400 -0.243 0.000 2.384 243 D HA -0.210 4.423 4.640 -0.011 0.000 0.222 243 D C 1.944 178.218 176.300 -0.044 0.000 0.976 243 D CA 0.770 54.704 54.000 -0.110 0.000 0.915 243 D CB 0.036 40.765 40.800 -0.119 0.000 0.896 243 D HN 0.453 nan 8.370 nan 0.000 0.523 244 Q N -1.455 118.328 119.800 -0.028 0.000 2.422 244 Q HA 0.078 4.412 4.340 -0.011 0.000 0.255 244 Q C 0.289 176.394 176.000 0.175 0.000 0.864 244 Q CA -0.172 55.661 55.803 0.049 0.000 0.968 244 Q CB 0.288 29.040 28.738 0.023 0.000 1.130 244 Q HN 0.039 nan 8.270 nan 0.000 0.556 245 F N 0.000 119.942 119.950 -0.014 0.000 2.286 245 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 245 F CA 0.000 58.090 58.000 0.150 0.000 1.383 245 F CB 0.000 39.207 39.000 0.345 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574