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 1xio_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLESLLHWI YVAGMTIGAL HFWSLSRNPR GVPQYEYLVA MFIPIWSGLA DATA SEQUENCE YMAMAIDXXX XXXXXXIAHY ARYIDWMVTT PLLLLSLSWT AMQFIKKDWT DATA SEQUENCE LIGFLMSTQI VVITSGLIAD LSERDWVRYL WYICGVCAFL IILWGIWNPL DATA SEQUENCE RAKTRTQSSE LANLYDKLVT YFTVLWIGYP IVWIIGPSGF GWINQTIDTF DATA SEQUENCE LFCLLPFFSK VGFSFLDLHG LRNLND 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 N N 2.847 121.588 118.700 0.068 0.000 2.366 2 N HA 0.332 5.076 4.740 0.006 0.000 0.277 2 N C 0.455 175.992 175.510 0.045 0.000 1.275 2 N CA -0.766 52.310 53.050 0.043 0.000 0.964 2 N CB 0.421 38.925 38.487 0.029 0.000 1.167 2 N HN 0.631 nan 8.380 nan 0.000 0.568 3 L N -0.560 120.675 121.223 0.021 0.000 2.056 3 L HA -0.009 4.334 4.340 0.006 0.000 0.207 3 L C 1.847 178.712 176.870 -0.008 0.000 1.078 3 L CA 1.729 56.574 54.840 0.009 0.000 0.749 3 L CB -0.950 41.099 42.059 -0.015 0.000 0.901 3 L HN 0.622 nan 8.230 nan 0.000 0.433 4 E N -1.035 119.149 120.200 -0.026 0.000 2.051 4 E HA -0.243 4.110 4.350 0.006 0.000 0.192 4 E C 2.234 178.738 176.600 -0.160 0.000 0.991 4 E CA 1.475 57.805 56.400 -0.116 0.000 0.799 4 E CB -0.292 29.392 29.700 -0.026 0.000 0.748 4 E HN 0.562 nan 8.360 nan 0.000 0.449 5 S N 0.962 116.663 115.700 0.002 0.000 2.356 5 S HA -0.166 4.308 4.470 0.006 0.000 0.223 5 S C 2.062 176.731 174.600 0.114 0.000 1.032 5 S CA 0.997 59.225 58.200 0.047 0.000 1.005 5 S CB -0.186 63.084 63.200 0.117 0.000 0.867 5 S HN 0.189 nan 8.310 nan 0.000 0.449 6 L N 1.739 123.064 121.223 0.171 0.000 2.012 6 L HA 0.025 4.368 4.340 0.006 0.000 0.210 6 L C 2.172 179.162 176.870 0.199 0.000 1.073 6 L CA 1.789 56.772 54.840 0.238 0.000 0.748 6 L CB -0.819 41.327 42.059 0.146 0.000 0.891 6 L HN 0.419 nan 8.230 nan 0.000 0.431 7 L N -1.140 120.135 121.223 0.086 0.000 2.042 7 L HA -0.276 4.068 4.340 0.006 0.000 0.210 7 L C 2.528 179.501 176.870 0.172 0.000 1.076 7 L CA 1.775 56.676 54.840 0.103 0.000 0.749 7 L CB -0.877 41.201 42.059 0.031 0.000 0.893 7 L HN 0.432 nan 8.230 nan 0.000 0.432 8 H N -2.122 117.037 119.070 0.149 0.000 2.387 8 H HA -0.185 4.374 4.556 0.006 0.000 0.299 8 H C 2.068 177.486 175.328 0.150 0.000 1.090 8 H CA 1.560 57.688 56.048 0.133 0.000 1.332 8 H CB -0.084 29.605 29.762 -0.122 0.000 1.386 8 H HN 0.349 nan 8.280 nan 0.000 0.516 9 W N 0.684 122.155 121.300 0.285 0.000 2.388 9 W HA -0.085 4.578 4.660 0.005 0.000 0.294 9 W C 2.016 178.628 176.519 0.156 0.000 1.212 9 W CA 0.448 57.906 57.345 0.188 0.000 1.271 9 W CB 0.001 29.532 29.460 0.118 0.000 1.126 9 W HN 0.139 nan 8.180 nan 0.000 0.535 10 I N -1.145 119.652 120.570 0.377 0.000 2.315 10 I HA -0.332 3.841 4.170 0.006 0.000 0.248 10 I C 2.223 178.450 176.117 0.184 0.000 1.117 10 I CA 1.205 62.637 61.300 0.220 0.000 1.404 10 I CB -0.639 37.456 38.000 0.158 0.000 1.071 10 I HN 0.019 nan 8.210 nan 0.000 0.419 11 Y N 1.323 121.707 120.300 0.139 0.000 2.181 11 Y HA -0.224 4.330 4.550 0.005 0.000 0.288 11 Y C 2.436 178.390 175.900 0.089 0.000 1.146 11 Y CA 1.573 59.722 58.100 0.083 0.000 1.164 11 Y CB -0.259 38.270 38.460 0.115 0.000 0.982 11 Y HN -0.145 nan 8.280 nan 0.000 0.515 12 V N 0.461 120.543 119.914 0.280 0.000 2.407 12 V HA -0.344 3.779 4.120 0.006 0.000 0.248 12 V C 2.635 178.794 176.094 0.109 0.000 1.055 12 V CA 1.736 64.158 62.300 0.204 0.000 1.049 12 V CB -1.542 30.493 31.823 0.354 0.000 0.662 12 V HN 0.585 nan 8.190 nan 0.000 0.455 13 A N 0.516 123.413 122.820 0.127 0.000 1.898 13 A HA -0.066 4.257 4.320 0.006 0.000 0.216 13 A C 2.445 180.028 177.584 -0.001 0.000 1.181 13 A CA 1.879 53.956 52.037 0.067 0.000 0.620 13 A CB -1.237 17.802 19.000 0.064 0.000 0.819 13 A HN 0.511 nan 8.150 nan 0.000 0.442 14 G N -0.672 108.090 108.800 -0.063 0.000 2.446 14 G HA2 -0.236 3.727 3.960 0.006 0.000 0.217 14 G HA3 -0.236 3.727 3.960 0.006 0.000 0.217 14 G C 1.530 176.437 174.900 0.012 0.000 1.168 14 G CA 1.374 46.447 45.100 -0.045 0.000 0.771 14 G HN 0.331 nan 8.290 nan 0.000 0.551 15 M N 0.834 120.348 119.600 -0.143 0.000 2.108 15 M HA -0.064 4.419 4.480 0.006 0.000 0.261 15 M C 2.700 178.987 176.300 -0.022 0.000 1.066 15 M CA 1.589 56.819 55.300 -0.115 0.000 1.107 15 M CB -1.763 30.738 32.600 -0.166 0.000 1.356 15 M HN 0.173 nan 8.290 nan 0.000 0.406 16 T N 1.348 115.902 114.554 0.001 0.000 2.684 16 T HA -0.090 4.264 4.350 0.006 0.000 0.267 16 T C 1.988 176.704 174.700 0.027 0.000 1.036 16 T CA 1.308 63.427 62.100 0.031 0.000 1.148 16 T CB -0.285 68.613 68.868 0.050 0.000 0.863 16 T HN 0.304 nan 8.240 nan 0.000 0.436 17 I N 1.100 121.677 120.570 0.013 0.000 2.226 17 I HA -0.104 4.069 4.170 0.006 0.000 0.245 17 I C 2.905 178.991 176.117 -0.053 0.000 1.100 17 I CA 1.277 62.579 61.300 0.003 0.000 1.374 17 I CB -0.780 37.220 38.000 0.000 0.000 1.057 17 I HN 0.317 nan 8.210 nan 0.000 0.413 18 G N 0.578 109.315 108.800 -0.105 0.000 2.446 18 G HA2 -0.268 3.696 3.960 0.006 0.000 0.217 18 G HA3 -0.268 3.696 3.960 0.006 0.000 0.217 18 G C 1.875 176.415 174.900 -0.598 0.000 1.168 18 G CA 0.899 45.778 45.100 -0.368 0.000 0.771 18 G HN 0.491 nan 8.290 nan 0.000 0.551 19 A N 0.635 123.358 122.820 -0.161 0.000 1.883 19 A HA 0.034 4.358 4.320 0.006 0.000 0.217 19 A C 2.469 180.121 177.584 0.113 0.000 1.186 19 A CA 1.474 53.538 52.037 0.045 0.000 0.624 19 A CB -0.493 18.570 19.000 0.105 0.000 0.822 19 A HN 0.362 nan 8.150 nan 0.000 0.444 20 L N -1.525 119.775 121.223 0.127 0.000 2.079 20 L HA -0.229 4.114 4.340 0.006 0.000 0.210 20 L C 2.667 179.659 176.870 0.204 0.000 1.081 20 L CA 1.802 56.800 54.840 0.263 0.000 0.752 20 L CB -0.685 41.491 42.059 0.194 0.000 0.896 20 L HN 0.655 nan 8.230 nan 0.000 0.433 21 H N 0.029 119.066 119.070 -0.054 0.000 2.326 21 H HA -0.170 4.390 4.556 0.005 0.000 0.301 21 H C 1.958 177.334 175.328 0.080 0.000 1.081 21 H CA 1.743 57.765 56.048 -0.043 0.000 1.334 21 H CB -0.120 29.578 29.762 -0.107 0.000 1.385 21 H HN 0.135 nan 8.280 nan 0.000 0.504 22 F N -1.092 118.923 119.950 0.109 0.000 2.216 22 F HA -0.094 4.436 4.527 0.005 0.000 0.300 22 F C 2.205 178.061 175.800 0.093 0.000 1.085 22 F CA 0.654 58.684 58.000 0.050 0.000 1.326 22 F CB -1.343 37.773 39.000 0.193 0.000 1.027 22 F HN 0.335 nan 8.300 nan 0.000 0.497 23 W N 0.952 122.314 121.300 0.103 0.000 2.381 23 W HA -0.151 4.513 4.660 0.006 0.000 0.301 23 W C 2.682 179.153 176.519 -0.079 0.000 1.205 23 W CA 1.686 59.045 57.345 0.023 0.000 1.285 23 W CB -1.025 28.464 29.460 0.047 0.000 1.133 23 W HN 0.001 nan 8.180 nan 0.000 0.521 24 S N 0.061 115.710 115.700 -0.084 0.000 2.368 24 S HA -0.165 4.308 4.470 0.006 0.000 0.225 24 S C 2.122 176.571 174.600 -0.252 0.000 1.030 24 S CA 1.639 59.683 58.200 -0.260 0.000 0.999 24 S CB -0.515 62.597 63.200 -0.148 0.000 0.844 24 S HN 0.287 nan 8.310 nan 0.000 0.459 25 L N 1.690 122.751 121.223 -0.270 0.000 2.083 25 L HA -0.083 4.260 4.340 0.006 0.000 0.209 25 L C 2.794 179.270 176.870 -0.656 0.000 1.083 25 L CA 1.464 56.093 54.840 -0.353 0.000 0.752 25 L CB -0.755 41.131 42.059 -0.289 0.000 0.899 25 L HN 0.490 nan 8.230 nan 0.000 0.433 26 S N -0.533 114.667 115.700 -0.833 0.000 2.419 26 S HA -0.139 4.334 4.470 0.006 0.000 0.233 26 S C 2.032 176.355 174.600 -0.461 0.000 1.016 26 S CA 0.498 58.064 58.200 -1.057 0.000 0.974 26 S CB -0.286 62.613 63.200 -0.502 0.000 0.786 26 S HN 0.333 nan 8.310 nan 0.000 0.492 27 R N 1.808 122.124 120.500 -0.306 0.000 2.189 27 R HA 0.171 4.515 4.340 0.006 0.000 0.223 27 R C 0.380 176.579 176.300 -0.167 0.000 1.092 27 R CA 0.810 56.791 56.100 -0.198 0.000 0.989 27 R CB -1.116 29.054 30.300 -0.216 0.000 0.876 27 R HN 0.589 nan 8.270 nan 0.000 0.457 28 N N 0.569 119.151 118.700 -0.197 0.000 2.765 28 N HA 0.128 4.872 4.740 0.006 0.000 0.277 28 N C -1.891 173.546 175.510 -0.121 0.000 1.750 28 N CA -1.634 51.342 53.050 -0.124 0.000 0.827 28 N CB 0.920 39.352 38.487 -0.093 0.000 1.200 28 N HN -0.182 nan 8.380 nan 0.000 0.494 29 P HA -0.255 nan 4.420 nan 0.000 0.218 29 P C -0.465 176.899 177.300 0.105 0.000 1.152 29 P CA 1.123 64.248 63.100 0.041 0.000 0.857 29 P CB 0.089 31.830 31.700 0.069 0.000 0.787 30 R N -1.379 119.140 120.500 0.032 0.000 3.416 30 R HA -0.168 4.176 4.340 0.006 0.000 0.263 30 R C 1.112 177.427 176.300 0.025 0.000 1.053 30 R CA 0.345 56.459 56.100 0.024 0.000 0.705 30 R CB -2.653 27.661 30.300 0.023 0.000 1.124 30 R HN 0.552 nan 8.270 nan 0.000 0.444 31 G N -1.748 107.065 108.800 0.021 0.000 2.175 31 G HA2 -0.302 3.662 3.960 0.006 0.000 0.244 31 G HA3 -0.302 3.662 3.960 0.006 0.000 0.244 31 G C 0.103 174.991 174.900 -0.020 0.000 0.982 31 G CA 0.015 45.121 45.100 0.009 0.000 0.641 31 G HN 0.267 nan 8.290 nan 0.000 0.527 32 V N 3.300 123.196 119.914 -0.030 0.000 2.394 32 V HA 0.531 4.654 4.120 0.006 0.000 0.282 32 V C -1.263 174.713 176.094 -0.196 0.000 1.031 32 V CA -1.521 60.667 62.300 -0.186 0.000 0.881 32 V CB 1.712 33.316 31.823 -0.366 0.000 0.982 32 V HN 0.234 nan 8.190 nan 0.000 0.451 33 P HA 0.096 nan 4.420 nan 0.000 0.271 33 P C 0.228 177.244 177.300 -0.473 0.000 1.218 33 P CA -0.188 62.601 63.100 -0.519 0.000 0.780 33 P CB 0.969 32.073 31.700 -0.993 0.000 0.901 34 Q N 1.708 121.391 119.800 -0.195 0.000 2.181 34 Q HA -0.178 4.165 4.340 0.006 0.000 0.205 34 Q C 2.078 178.064 176.000 -0.024 0.000 0.980 34 Q CA 1.942 57.760 55.803 0.026 0.000 0.862 34 Q CB -0.994 27.787 28.738 0.072 0.000 0.905 34 Q HN 0.697 nan 8.270 nan 0.000 0.429 35 Y N 0.152 120.396 120.300 -0.093 0.000 2.274 35 Y HA -0.072 4.481 4.550 0.006 0.000 0.290 35 Y C 1.706 177.534 175.900 -0.119 0.000 1.145 35 Y CA 1.042 59.057 58.100 -0.142 0.000 1.203 35 Y CB -0.787 37.461 38.460 -0.354 0.000 0.984 35 Y HN 0.075 nan 8.280 nan 0.000 0.533 36 E N -0.367 119.590 120.200 -0.405 0.000 2.106 36 E HA -0.161 4.192 4.350 0.006 0.000 0.192 36 E C 1.751 178.305 176.600 -0.077 0.000 0.984 36 E CA 1.305 57.617 56.400 -0.147 0.000 0.806 36 E CB -0.364 29.072 29.700 -0.441 0.000 0.750 36 E HN 0.544 nan 8.360 nan 0.000 0.458 37 Y N 0.862 121.131 120.300 -0.052 0.000 2.200 37 Y HA -0.135 4.418 4.550 0.005 0.000 0.290 37 Y C 2.158 178.125 175.900 0.112 0.000 1.137 37 Y CA 0.825 58.928 58.100 0.006 0.000 1.163 37 Y CB -0.310 38.152 38.460 0.003 0.000 0.988 37 Y HN -0.003 nan 8.280 nan 0.000 0.518 38 L N -1.381 120.018 121.223 0.294 0.000 2.046 38 L HA -0.205 4.139 4.340 0.006 0.000 0.208 38 L C 2.226 179.284 176.870 0.314 0.000 1.077 38 L CA 0.869 55.876 54.840 0.279 0.000 0.747 38 L CB -0.755 41.446 42.059 0.237 0.000 0.896 38 L HN 0.068 nan 8.230 nan 0.000 0.432 39 V N -0.044 120.070 119.914 0.334 0.000 2.358 39 V HA -0.227 3.897 4.120 0.006 0.000 0.246 39 V C 2.731 179.005 176.094 0.300 0.000 1.047 39 V CA 1.629 64.128 62.300 0.333 0.000 1.035 39 V CB -0.738 31.316 31.823 0.385 0.000 0.658 39 V HN 0.462 nan 8.190 nan 0.000 0.452 40 A N -0.714 122.230 122.820 0.206 0.000 1.978 40 A HA -0.236 4.088 4.320 0.006 0.000 0.220 40 A C 2.226 179.972 177.584 0.270 0.000 1.170 40 A CA 2.185 54.251 52.037 0.048 0.000 0.636 40 A CB -0.433 18.386 19.000 -0.301 0.000 0.810 40 A HN 0.510 nan 8.150 nan 0.000 0.448 41 M N -2.671 117.154 119.600 0.375 0.000 2.193 41 M HA 0.043 4.526 4.480 0.006 0.000 0.265 41 M C 2.059 178.572 176.300 0.354 0.000 1.071 41 M CA 1.265 56.820 55.300 0.425 0.000 1.140 41 M CB -0.272 32.523 32.600 0.324 0.000 1.369 41 M HN 0.498 nan 8.290 nan 0.000 0.423 42 F N 1.353 121.435 119.950 0.219 0.000 2.134 42 F HA -0.208 4.322 4.527 0.005 0.000 0.299 42 F C 1.939 177.893 175.800 0.256 0.000 1.097 42 F CA 1.504 59.630 58.000 0.210 0.000 1.264 42 F CB -0.129 38.973 39.000 0.170 0.000 1.001 42 F HN -0.017 nan 8.300 nan 0.000 0.479 43 I N 1.279 122.098 120.570 0.415 0.000 2.091 43 I HA -0.284 3.889 4.170 0.006 0.000 0.239 43 I C -0.469 175.813 176.117 0.274 0.000 1.061 43 I CA 1.738 63.246 61.300 0.346 0.000 1.317 43 I CB -1.888 36.303 38.000 0.317 0.000 1.031 43 I HN 0.107 nan 8.210 nan 0.000 0.401 44 P HA -0.122 nan 4.420 nan 0.000 0.221 44 P C 1.857 179.221 177.300 0.107 0.000 1.150 44 P CA 1.606 64.815 63.100 0.182 0.000 0.800 44 P CB -0.036 31.788 31.700 0.207 0.000 0.787 45 I N -1.265 119.345 120.570 0.066 0.000 2.202 45 I HA -0.165 4.008 4.170 0.006 0.000 0.242 45 I C 2.714 178.794 176.117 -0.062 0.000 1.091 45 I CA 1.312 62.593 61.300 -0.030 0.000 1.368 45 I CB -0.767 37.166 38.000 -0.112 0.000 1.058 45 I HN 0.050 nan 8.210 nan 0.000 0.410 46 W N 1.332 122.454 121.300 -0.297 0.000 2.358 46 W HA -0.237 4.427 4.660 0.005 0.000 0.303 46 W C 2.729 179.244 176.519 -0.006 0.000 1.208 46 W CA 1.920 59.132 57.345 -0.221 0.000 1.274 46 W CB -0.257 29.066 29.460 -0.229 0.000 1.138 46 W HN 0.128 nan 8.180 nan 0.000 0.515 47 S N 0.331 116.181 115.700 0.251 0.000 2.368 47 S HA -0.077 4.396 4.470 0.006 0.000 0.224 47 S C 2.061 176.793 174.600 0.220 0.000 1.029 47 S CA 1.934 60.296 58.200 0.271 0.000 0.988 47 S CB -0.900 62.496 63.200 0.327 0.000 0.838 47 S HN 0.304 nan 8.310 nan 0.000 0.462 48 G N 1.468 110.349 108.800 0.133 0.000 2.422 48 G HA2 -0.094 3.869 3.960 0.006 0.000 0.218 48 G HA3 -0.094 3.869 3.960 0.006 0.000 0.218 48 G C 1.416 176.360 174.900 0.072 0.000 1.146 48 G CA 0.833 46.009 45.100 0.126 0.000 0.769 48 G HN 0.517 nan 8.290 nan 0.000 0.547 49 L N 0.559 121.748 121.223 -0.056 0.000 2.056 49 L HA -0.025 4.318 4.340 0.006 0.000 0.207 49 L C 3.411 180.169 176.870 -0.186 0.000 1.078 49 L CA 0.965 55.716 54.840 -0.149 0.000 0.749 49 L CB -0.418 41.469 42.059 -0.287 0.000 0.901 49 L HN 0.299 nan 8.230 nan 0.000 0.433 50 A N -0.637 122.055 122.820 -0.214 0.000 1.877 50 A HA -0.241 4.083 4.320 0.006 0.000 0.216 50 A C 2.044 179.534 177.584 -0.158 0.000 1.186 50 A CA 1.551 53.465 52.037 -0.205 0.000 0.620 50 A CB -0.837 18.074 19.000 -0.148 0.000 0.822 50 A HN 0.355 nan 8.150 nan 0.000 0.443 51 Y N -0.919 119.250 120.300 -0.219 0.000 2.373 51 Y HA -0.076 4.478 4.550 0.006 0.000 0.293 51 Y C 2.450 178.126 175.900 -0.373 0.000 1.129 51 Y CA 1.237 59.157 58.100 -0.300 0.000 1.226 51 Y CB -0.416 38.003 38.460 -0.068 0.000 1.000 51 Y HN 0.404 nan 8.280 nan 0.000 0.549 52 M N -0.593 118.924 119.600 -0.138 0.000 2.175 52 M HA -0.148 4.336 4.480 0.006 0.000 0.264 52 M C 2.250 178.346 176.300 -0.340 0.000 1.063 52 M CA 1.785 56.902 55.300 -0.305 0.000 1.119 52 M CB -0.061 32.504 32.600 -0.058 0.000 1.377 52 M HN 0.208 nan 8.290 nan 0.000 0.415 53 A N 0.616 123.280 122.820 -0.260 0.000 1.902 53 A HA -0.166 4.157 4.320 0.006 0.000 0.217 53 A C 2.043 179.442 177.584 -0.308 0.000 1.181 53 A CA 1.822 53.714 52.037 -0.241 0.000 0.623 53 A CB -0.628 18.238 19.000 -0.223 0.000 0.818 53 A HN 0.638 nan 8.150 nan 0.000 0.443 54 M N -0.755 118.582 119.600 -0.438 0.000 2.200 54 M HA -0.056 4.428 4.480 0.006 0.000 0.265 54 M C 2.547 178.592 176.300 -0.425 0.000 1.066 54 M CA 1.176 56.167 55.300 -0.515 0.000 1.127 54 M CB -0.423 31.657 32.600 -0.867 0.000 1.379 54 M HN 0.466 nan 8.290 nan 0.000 0.420 55 A N 1.027 123.530 122.820 -0.529 0.000 1.902 55 A HA -0.141 4.182 4.320 0.006 0.000 0.217 55 A C 2.077 179.451 177.584 -0.351 0.000 1.181 55 A CA 1.484 53.173 52.037 -0.581 0.000 0.623 55 A CB -0.849 17.256 19.000 -1.491 0.000 0.818 55 A HN 0.427 nan 8.150 nan 0.000 0.443 56 I N -0.312 120.089 120.570 -0.281 0.000 2.113 56 I HA -0.153 4.020 4.170 0.006 0.000 0.238 56 I C 1.449 177.545 176.117 -0.036 0.000 1.070 56 I CA 1.084 62.373 61.300 -0.018 0.000 1.332 56 I CB -0.520 37.487 38.000 0.012 0.000 1.044 56 I HN 0.385 nan 8.210 nan 0.000 0.402 68 A N 1.232 124.091 122.820 0.066 0.000 2.302 68 A HA 0.704 5.027 4.320 0.006 0.000 0.285 68 A C 0.019 177.676 177.584 0.122 0.000 1.105 68 A CA 0.043 52.114 52.037 0.058 0.000 0.816 68 A CB -0.490 18.605 19.000 0.159 0.000 1.067 68 A HN 1.263 nan 8.150 nan 0.000 0.489 69 H N -1.255 117.757 119.070 -0.096 0.000 2.692 69 H HA -0.239 4.321 4.556 0.006 0.000 0.316 69 H C 0.177 175.389 175.328 -0.194 0.000 1.176 69 H CA 1.286 57.204 56.048 -0.216 0.000 1.142 69 H CB -2.444 27.143 29.762 -0.292 0.000 1.475 69 H HN 0.765 nan 8.280 nan 0.000 0.423 70 Y N 0.531 120.761 120.300 -0.117 0.000 2.165 70 Y HA -0.232 4.321 4.550 0.006 0.000 0.286 70 Y C 2.404 178.238 175.900 -0.110 0.000 1.155 70 Y CA 1.800 59.876 58.100 -0.040 0.000 1.164 70 Y CB -0.298 38.114 38.460 -0.080 0.000 0.978 70 Y HN 0.542 nan 8.280 nan 0.000 0.513 71 A N 0.339 123.165 122.820 0.011 0.000 2.076 71 A HA -0.249 4.074 4.320 0.006 0.000 0.220 71 A C 2.277 179.676 177.584 -0.308 0.000 1.160 71 A CA 1.711 53.679 52.037 -0.116 0.000 0.653 71 A CB -0.833 18.037 19.000 -0.217 0.000 0.801 71 A HN 0.572 nan 8.150 nan 0.000 0.455 72 R N -1.794 118.381 120.500 -0.540 0.000 2.120 72 R HA -0.167 4.177 4.340 0.006 0.000 0.234 72 R C 1.612 177.183 176.300 -1.214 0.000 1.123 72 R CA 1.723 57.271 56.100 -0.919 0.000 0.975 72 R CB -0.306 29.293 30.300 -1.168 0.000 0.866 72 R HN 0.632 nan 8.270 nan 0.000 0.446 73 Y N 0.063 119.867 120.300 -0.826 0.000 2.314 73 Y HA -0.107 4.446 4.550 0.006 0.000 0.293 73 Y C 2.082 177.817 175.900 -0.275 0.000 1.129 73 Y CA 0.567 58.284 58.100 -0.638 0.000 1.201 73 Y CB 0.076 38.194 38.460 -0.570 0.000 0.999 73 Y HN 0.041 nan 8.280 nan 0.000 0.541 74 I N -0.086 120.468 120.570 -0.027 0.000 2.493 74 I HA -0.221 3.953 4.170 0.006 0.000 0.254 74 I C 2.083 178.417 176.117 0.361 0.000 1.160 74 I CA 1.277 62.679 61.300 0.171 0.000 1.445 74 I CB -1.095 37.014 38.000 0.181 0.000 1.086 74 I HN 0.270 nan 8.210 nan 0.000 0.433 75 D N 0.734 121.257 120.400 0.205 0.000 2.077 75 D HA -0.231 4.412 4.640 0.006 0.000 0.196 75 D C 2.099 178.667 176.300 0.446 0.000 0.986 75 D CA 1.455 55.718 54.000 0.437 0.000 0.829 75 D CB -0.186 40.746 40.800 0.221 0.000 0.983 75 D HN 0.207 nan 8.370 nan 0.000 0.453 76 W N 0.547 121.882 121.300 0.058 0.000 2.350 76 W HA -0.093 4.570 4.660 0.006 0.000 0.289 76 W C 2.302 178.786 176.519 -0.058 0.000 1.215 76 W CA 0.284 57.578 57.345 -0.084 0.000 1.236 76 W CB -1.146 28.182 29.460 -0.221 0.000 1.130 76 W HN 0.127 nan 8.180 nan 0.000 0.541 77 M N -0.462 119.272 119.600 0.224 0.000 2.144 77 M HA -0.167 4.317 4.480 0.006 0.000 0.260 77 M C 1.727 178.040 176.300 0.021 0.000 1.067 77 M CA 1.406 56.771 55.300 0.109 0.000 1.095 77 M CB -1.436 31.230 32.600 0.110 0.000 1.365 77 M HN -0.102 nan 8.290 nan 0.000 0.406 78 V N -0.869 119.028 119.914 -0.028 0.000 2.581 78 V HA -0.109 4.015 4.120 0.006 0.000 0.240 78 V C 2.421 178.459 176.094 -0.092 0.000 1.054 78 V CA 1.715 63.880 62.300 -0.224 0.000 1.076 78 V CB -0.760 30.574 31.823 -0.815 0.000 0.748 78 V HN 0.520 nan 8.190 nan 0.000 0.474 79 T N -0.703 113.871 114.554 0.033 0.000 2.821 79 T HA -0.209 4.145 4.350 0.006 0.000 0.267 79 T C 1.951 176.699 174.700 0.079 0.000 1.046 79 T CA 2.040 64.211 62.100 0.118 0.000 1.139 79 T CB -0.835 68.171 68.868 0.230 0.000 0.871 79 T HN 0.598 nan 8.240 nan 0.000 0.454 80 T N 0.607 115.165 114.554 0.006 0.000 2.777 80 T HA 0.017 4.370 4.350 0.006 0.000 0.266 80 T C -0.106 174.695 174.700 0.168 0.000 1.040 80 T CA 0.940 63.035 62.100 -0.009 0.000 1.141 80 T CB -1.572 67.124 68.868 -0.287 0.000 0.868 80 T HN 0.365 nan 8.240 nan 0.000 0.444 81 P HA 0.082 nan 4.420 nan 0.000 0.219 81 P C 1.797 179.102 177.300 0.008 0.000 1.150 81 P CA 0.698 63.824 63.100 0.044 0.000 0.814 81 P CB -0.223 31.470 31.700 -0.011 0.000 0.787 82 L N -1.028 120.204 121.223 0.015 0.000 2.093 82 L HA -0.097 4.247 4.340 0.006 0.000 0.208 82 L C 2.777 179.674 176.870 0.046 0.000 1.085 82 L CA 1.047 55.886 54.840 -0.002 0.000 0.755 82 L CB -0.834 41.258 42.059 0.055 0.000 0.904 82 L HN -0.083 nan 8.230 nan 0.000 0.435 83 L N -0.586 120.727 121.223 0.150 0.000 2.141 83 L HA -0.214 4.129 4.340 0.006 0.000 0.209 83 L C 2.437 179.392 176.870 0.141 0.000 1.094 83 L CA 1.027 56.000 54.840 0.222 0.000 0.763 83 L CB -0.250 42.007 42.059 0.330 0.000 0.908 83 L HN 0.265 nan 8.230 nan 0.000 0.437 84 L N -1.007 120.274 121.223 0.097 0.000 2.156 84 L HA -0.201 4.142 4.340 0.006 0.000 0.208 84 L C 2.460 179.192 176.870 -0.230 0.000 1.095 84 L CA 0.477 55.248 54.840 -0.115 0.000 0.770 84 L CB -0.324 41.694 42.059 -0.068 0.000 0.914 84 L HN 0.258 nan 8.230 nan 0.000 0.439 85 L N -0.697 120.373 121.223 -0.254 0.000 2.017 85 L HA -0.209 4.134 4.340 0.006 0.000 0.208 85 L C 2.712 179.225 176.870 -0.595 0.000 1.073 85 L CA 2.108 56.618 54.840 -0.550 0.000 0.745 85 L CB -0.706 40.975 42.059 -0.630 0.000 0.894 85 L HN 0.181 nan 8.230 nan 0.000 0.432 86 S N -0.916 114.649 115.700 -0.225 0.000 2.356 86 S HA -0.202 4.271 4.470 0.006 0.000 0.223 86 S C 2.075 176.754 174.600 0.132 0.000 1.032 86 S CA 1.634 59.894 58.200 0.099 0.000 1.005 86 S CB -0.612 62.754 63.200 0.278 0.000 0.867 86 S HN 0.457 nan 8.310 nan 0.000 0.449 87 L N 1.611 122.852 121.223 0.030 0.000 2.083 87 L HA 0.014 4.357 4.340 0.006 0.000 0.209 87 L C 2.384 179.211 176.870 -0.072 0.000 1.083 87 L CA 2.140 56.958 54.840 -0.037 0.000 0.752 87 L CB -0.973 40.759 42.059 -0.545 0.000 0.899 87 L HN 0.270 nan 8.230 nan 0.000 0.433 88 S N -1.353 114.229 115.700 -0.197 0.000 2.368 88 S HA -0.171 4.302 4.470 0.006 0.000 0.224 88 S C 1.604 176.132 174.600 -0.120 0.000 1.029 88 S CA 1.190 59.250 58.200 -0.234 0.000 0.988 88 S CB -0.516 62.476 63.200 -0.346 0.000 0.838 88 S HN 0.550 nan 8.310 nan 0.000 0.462 89 W N 2.275 123.467 121.300 -0.179 0.000 2.363 89 W HA -0.035 4.628 4.660 0.005 0.000 0.296 89 W C 2.612 179.019 176.519 -0.186 0.000 1.212 89 W CA 0.911 58.158 57.345 -0.163 0.000 1.260 89 W CB -1.682 27.762 29.460 -0.027 0.000 1.131 89 W HN 0.285 nan 8.180 nan 0.000 0.530 90 T N 0.479 115.082 114.554 0.082 0.000 2.708 90 T HA -0.119 4.235 4.350 0.006 0.000 0.266 90 T C 2.034 176.644 174.700 -0.151 0.000 1.037 90 T CA 2.116 64.186 62.100 -0.051 0.000 1.146 90 T CB -0.664 68.219 68.868 0.024 0.000 0.865 90 T HN 0.109 nan 8.240 nan 0.000 0.435 91 A N 1.121 123.832 122.820 -0.182 0.000 1.978 91 A HA 0.031 4.354 4.320 0.006 0.000 0.220 91 A C 1.894 179.264 177.584 -0.357 0.000 1.170 91 A CA 1.268 53.029 52.037 -0.461 0.000 0.636 91 A CB -0.548 18.027 19.000 -0.708 0.000 0.810 91 A HN 0.521 nan 8.150 nan 0.000 0.448 92 M N -1.211 118.234 119.600 -0.257 0.000 2.673 92 M HA 0.135 4.619 4.480 0.006 0.000 0.334 92 M C 1.262 177.427 176.300 -0.226 0.000 1.211 92 M CA -0.192 54.978 55.300 -0.217 0.000 0.962 92 M CB 0.868 33.359 32.600 -0.182 0.000 1.343 92 M HN 0.359 nan 8.290 nan 0.000 0.511 93 Q N 1.372 120.950 119.800 -0.371 0.000 2.096 93 Q HA -0.150 4.193 4.340 0.006 0.000 0.208 93 Q C 0.601 176.296 176.000 -0.510 0.000 0.993 93 Q CA 2.365 57.825 55.803 -0.570 0.000 0.862 93 Q CB -0.002 28.114 28.738 -1.037 0.000 0.915 93 Q HN 0.550 nan 8.270 nan 0.000 0.416 94 F N -0.302 119.611 119.950 -0.061 0.000 2.647 94 F HA 0.329 4.859 4.527 0.005 0.000 0.300 94 F C 0.455 176.226 175.800 -0.048 0.000 1.106 94 F CA -0.635 57.334 58.000 -0.052 0.000 1.313 94 F CB -0.170 38.800 39.000 -0.050 0.000 1.007 94 F HN 0.041 nan 8.300 nan 0.000 0.536 95 I N -3.351 117.245 120.570 0.043 0.000 3.457 95 I HA 0.490 4.664 4.170 0.006 0.000 0.307 95 I C -0.213 175.894 176.117 -0.017 0.000 1.138 95 I CA -1.673 59.637 61.300 0.015 0.000 0.974 95 I CB 1.568 39.559 38.000 -0.015 0.000 1.324 95 I HN -0.308 nan 8.210 nan 0.000 0.485 96 K N 1.437 121.827 120.400 -0.017 0.000 2.401 96 K HA 0.156 4.480 4.320 0.006 0.000 0.278 96 K C -0.662 175.889 176.600 -0.082 0.000 1.018 96 K CA -0.263 56.012 56.287 -0.019 0.000 0.981 96 K CB 0.600 33.102 32.500 0.004 0.000 0.933 96 K HN 0.372 nan 8.250 nan 0.000 0.477 97 K N 2.858 123.181 120.400 -0.128 0.000 2.383 97 K HA 0.015 4.338 4.320 0.006 0.000 0.286 97 K C -0.559 175.802 176.600 -0.399 0.000 1.051 97 K CA 0.035 56.105 56.287 -0.362 0.000 0.974 97 K CB 0.744 32.848 32.500 -0.660 0.000 0.968 97 K HN 0.438 nan 8.250 nan 0.000 0.475 98 D N 3.052 123.252 120.400 -0.334 0.000 2.470 98 D HA 0.013 4.656 4.640 0.006 0.000 0.226 98 D C 0.096 176.266 176.300 -0.217 0.000 1.196 98 D CA -0.230 53.658 54.000 -0.187 0.000 0.979 98 D CB 0.083 40.802 40.800 -0.136 0.000 1.059 98 D HN 0.473 nan 8.370 nan 0.000 0.515 99 W N 1.506 122.806 121.300 -0.001 0.000 2.425 99 W HA -0.162 4.502 4.660 0.006 0.000 0.277 99 W C 2.588 179.105 176.519 -0.002 0.000 1.231 99 W CA 1.186 58.527 57.345 -0.006 0.000 1.248 99 W CB -0.181 29.277 29.460 -0.003 0.000 1.117 99 W HN 0.403 nan 8.180 nan 0.000 0.568 100 T N -1.520 113.144 114.554 0.183 0.000 2.812 100 T HA -0.202 4.152 4.350 0.006 0.000 0.264 100 T C 1.791 176.562 174.700 0.119 0.000 1.042 100 T CA 1.221 63.399 62.100 0.131 0.000 1.140 100 T CB -0.734 68.180 68.868 0.077 0.000 0.870 100 T HN 0.056 nan 8.240 nan 0.000 0.445 101 L N 0.956 122.218 121.223 0.065 0.000 2.056 101 L HA 0.238 4.581 4.340 0.006 0.000 0.207 101 L C 2.337 179.258 176.870 0.084 0.000 1.078 101 L CA 1.296 56.184 54.840 0.079 0.000 0.749 101 L CB -0.725 41.324 42.059 -0.016 0.000 0.901 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 I N -0.483 120.080 120.570 -0.012 0.000 2.226 102 I HA -0.216 3.957 4.170 0.006 0.000 0.245 102 I C 2.445 178.579 176.117 0.028 0.000 1.100 102 I CA 1.324 62.583 61.300 -0.068 0.000 1.374 102 I CB -1.038 36.852 38.000 -0.184 0.000 1.057 102 I HN 0.425 nan 8.210 nan 0.000 0.413 103 G N 0.589 109.461 108.800 0.119 0.000 2.418 103 G HA2 -0.308 3.656 3.960 0.006 0.000 0.217 103 G HA3 -0.308 3.656 3.960 0.006 0.000 0.217 103 G C 1.577 176.557 174.900 0.132 0.000 1.158 103 G CA 0.459 45.630 45.100 0.120 0.000 0.771 103 G HN 0.322 nan 8.290 nan 0.000 0.545 104 F N 1.508 121.473 119.950 0.025 0.000 2.069 104 F HA -0.038 4.492 4.527 0.005 0.000 0.298 104 F C 2.432 178.252 175.800 0.034 0.000 1.113 104 F CA 1.294 59.314 58.000 0.034 0.000 1.214 104 F CB -0.492 38.534 39.000 0.043 0.000 0.978 104 F HN 0.060 nan 8.300 nan 0.000 0.474 105 L N -0.424 120.709 121.223 -0.150 0.000 2.017 105 L HA -0.280 4.063 4.340 0.006 0.000 0.208 105 L C 2.634 179.401 176.870 -0.172 0.000 1.073 105 L CA 1.804 56.487 54.840 -0.263 0.000 0.745 105 L CB -0.707 41.270 42.059 -0.137 0.000 0.894 105 L HN 0.245 nan 8.230 nan 0.000 0.432 106 M N -0.980 118.565 119.600 -0.092 0.000 2.086 106 M HA -0.189 4.294 4.480 0.006 0.000 0.261 106 M C 2.506 178.778 176.300 -0.047 0.000 1.067 106 M CA 1.692 56.960 55.300 -0.053 0.000 1.116 106 M CB -0.363 32.211 32.600 -0.043 0.000 1.348 106 M HN 0.142 nan 8.290 nan 0.000 0.407 107 S N -0.178 115.493 115.700 -0.049 0.000 2.368 107 S HA -0.108 4.366 4.470 0.006 0.000 0.224 107 S C 1.941 176.505 174.600 -0.060 0.000 1.029 107 S CA 1.705 59.886 58.200 -0.031 0.000 0.988 107 S CB -0.409 62.798 63.200 0.011 0.000 0.838 107 S HN 0.471 nan 8.310 nan 0.000 0.462 108 T N 1.803 116.260 114.554 -0.162 0.000 2.788 108 T HA -0.099 4.254 4.350 0.006 0.000 0.268 108 T C 1.914 176.576 174.700 -0.064 0.000 1.044 108 T CA 1.020 63.014 62.100 -0.177 0.000 1.139 108 T CB -0.251 68.353 68.868 -0.441 0.000 0.867 108 T HN 0.166 nan 8.240 nan 0.000 0.454 109 Q N 0.534 120.314 119.800 -0.033 0.000 2.167 109 Q HA 0.072 4.415 4.340 0.006 0.000 0.202 109 Q C 2.275 178.287 176.000 0.020 0.000 0.970 109 Q CA 1.047 56.885 55.803 0.057 0.000 0.855 109 Q CB -0.464 28.356 28.738 0.136 0.000 0.911 109 Q HN 0.575 nan 8.270 nan 0.000 0.438 110 I N -0.415 120.156 120.570 0.002 0.000 2.361 110 I HA -0.234 3.940 4.170 0.006 0.000 0.251 110 I C 2.126 178.243 176.117 0.001 0.000 1.133 110 I CA 0.528 61.829 61.300 0.001 0.000 1.413 110 I CB -0.174 37.823 38.000 -0.004 0.000 1.073 110 I HN -0.050 nan 8.210 nan 0.000 0.424 111 V N 0.351 120.268 119.914 0.006 0.000 2.407 111 V HA -0.220 3.903 4.120 0.006 0.000 0.248 111 V C 2.439 178.545 176.094 0.019 0.000 1.055 111 V CA 1.356 63.670 62.300 0.022 0.000 1.049 111 V CB -0.340 31.504 31.823 0.036 0.000 0.662 111 V HN 0.236 nan 8.190 nan 0.000 0.455 112 V N 0.025 119.945 119.914 0.009 0.000 2.261 112 V HA -0.248 3.875 4.120 0.006 0.000 0.246 112 V C 2.320 178.382 176.094 -0.052 0.000 1.047 112 V CA 1.944 64.231 62.300 -0.021 0.000 1.015 112 V CB -0.525 31.285 31.823 -0.020 0.000 0.642 112 V HN 0.377 nan 8.190 nan 0.000 0.446 113 I N 1.240 121.794 120.570 -0.025 0.000 2.179 113 I HA -0.211 3.963 4.170 0.006 0.000 0.242 113 I C 2.851 178.964 176.117 -0.006 0.000 1.088 113 I CA 2.432 63.761 61.300 0.047 0.000 1.357 113 I CB -2.066 35.998 38.000 0.106 0.000 1.051 113 I HN 0.561 nan 8.210 nan 0.000 0.409 114 T N -1.589 112.934 114.554 -0.052 0.000 2.788 114 T HA -0.113 4.240 4.350 0.006 0.000 0.268 114 T C 2.039 176.603 174.700 -0.227 0.000 1.044 114 T CA 1.675 63.691 62.100 -0.141 0.000 1.139 114 T CB -0.630 68.172 68.868 -0.109 0.000 0.867 114 T HN 0.185 nan 8.240 nan 0.000 0.454 115 S N 1.394 117.027 115.700 -0.113 0.000 2.383 115 S HA 0.093 4.566 4.470 0.006 0.000 0.227 115 S C 2.423 176.937 174.600 -0.145 0.000 1.026 115 S CA 0.966 59.139 58.200 -0.045 0.000 0.981 115 S CB -1.023 62.283 63.200 0.177 0.000 0.818 115 S HN 0.777 nan 8.310 nan 0.000 0.472 116 G N 1.737 110.442 108.800 -0.158 0.000 2.418 116 G HA2 -0.153 3.810 3.960 0.006 0.000 0.217 116 G HA3 -0.153 3.810 3.960 0.006 0.000 0.217 116 G C 1.383 176.159 174.900 -0.207 0.000 1.158 116 G CA 0.818 45.804 45.100 -0.190 0.000 0.771 116 G HN 0.415 nan 8.290 nan 0.000 0.545 117 L N 0.911 121.867 121.223 -0.446 0.000 2.017 117 L HA 0.084 4.428 4.340 0.006 0.000 0.208 117 L C 2.683 179.226 176.870 -0.545 0.000 1.073 117 L CA 1.337 55.671 54.840 -0.844 0.000 0.745 117 L CB -0.533 41.016 42.059 -0.850 0.000 0.894 117 L HN 0.278 nan 8.230 nan 0.000 0.432 118 I N -0.335 119.909 120.570 -0.543 0.000 2.208 118 I HA -0.313 3.860 4.170 0.006 0.000 0.245 118 I C 2.599 178.429 176.117 -0.477 0.000 1.097 118 I CA 1.207 62.113 61.300 -0.656 0.000 1.363 118 I CB -0.712 36.533 38.000 -1.259 0.000 1.051 118 I HN 0.369 nan 8.210 nan 0.000 0.413 119 A N 0.242 122.885 122.820 -0.294 0.000 1.908 119 A HA -0.289 4.034 4.320 0.006 0.000 0.218 119 A C 2.061 179.693 177.584 0.079 0.000 1.181 119 A CA 2.270 54.308 52.037 0.002 0.000 0.627 119 A CB -0.641 18.430 19.000 0.118 0.000 0.818 119 A HN 0.372 nan 8.150 nan 0.000 0.445 120 D N -0.411 120.064 120.400 0.126 0.000 2.219 120 D HA -0.030 4.613 4.640 0.006 0.000 0.205 120 D C 1.631 177.891 176.300 -0.067 0.000 0.970 120 D CA 0.738 54.799 54.000 0.102 0.000 0.851 120 D CB -0.120 40.753 40.800 0.122 0.000 0.943 120 D HN 0.443 nan 8.370 nan 0.000 0.488 121 L N -0.195 120.939 121.223 -0.148 0.000 2.558 121 L HA 0.102 4.446 4.340 0.006 0.000 0.225 121 L C 0.709 177.507 176.870 -0.120 0.000 1.128 121 L CA -0.015 54.742 54.840 -0.139 0.000 0.868 121 L CB 0.141 42.091 42.059 -0.181 0.000 1.006 121 L HN -0.207 nan 8.230 nan 0.000 0.454 122 S N 0.030 115.658 115.700 -0.120 0.000 2.549 122 S HA -0.016 4.457 4.470 0.006 0.000 0.279 122 S C 1.142 175.689 174.600 -0.088 0.000 1.321 122 S CA -0.247 57.891 58.200 -0.105 0.000 1.054 122 S CB 1.627 64.773 63.200 -0.090 0.000 0.899 122 S HN 0.257 nan 8.310 nan 0.000 0.497 123 E N 2.322 122.476 120.200 -0.075 0.000 2.190 123 E HA 0.016 4.369 4.350 0.006 0.000 0.191 123 E C 0.040 176.617 176.600 -0.038 0.000 0.978 123 E CA 0.376 56.747 56.400 -0.047 0.000 0.839 123 E CB 0.314 29.998 29.700 -0.026 0.000 0.787 123 E HN 0.463 nan 8.360 nan 0.000 0.473 124 R N 1.188 121.642 120.500 -0.076 0.000 2.254 124 R HA 0.095 4.439 4.340 0.006 0.000 0.318 124 R C 0.118 176.359 176.300 -0.098 0.000 1.031 124 R CA -0.467 55.598 56.100 -0.058 0.000 0.905 124 R CB 1.044 31.265 30.300 -0.133 0.000 1.050 124 R HN 0.036 nan 8.270 nan 0.000 0.456 125 D N 2.947 123.384 120.400 0.061 0.000 2.123 125 D HA -0.224 4.420 4.640 0.006 0.000 0.196 125 D C 1.698 178.134 176.300 0.225 0.000 0.992 125 D CA 1.384 55.450 54.000 0.110 0.000 0.833 125 D CB 0.044 41.012 40.800 0.280 0.000 0.954 125 D HN 0.694 nan 8.370 nan 0.000 0.455 126 W N 0.673 122.086 121.300 0.188 0.000 2.402 126 W HA -0.059 4.604 4.660 0.005 0.000 0.286 126 W C 1.439 178.061 176.519 0.171 0.000 1.221 126 W CA 0.349 57.818 57.345 0.206 0.000 1.257 126 W CB -1.201 28.340 29.460 0.136 0.000 1.120 126 W HN -0.159 nan 8.180 nan 0.000 0.551 127 V N 2.156 121.637 119.914 -0.722 0.000 2.323 127 V HA -0.256 3.867 4.120 0.006 0.000 0.244 127 V C 2.965 178.995 176.094 -0.106 0.000 1.041 127 V CA 2.428 64.346 62.300 -0.637 0.000 1.025 127 V CB -1.011 30.381 31.823 -0.717 0.000 0.656 127 V HN 0.144 nan 8.190 nan 0.000 0.451 128 R N -0.636 119.793 120.500 -0.118 0.000 2.096 128 R HA -0.228 4.116 4.340 0.006 0.000 0.240 128 R C 2.314 178.613 176.300 -0.001 0.000 1.139 128 R CA 2.281 58.334 56.100 -0.078 0.000 0.952 128 R CB -0.439 29.686 30.300 -0.290 0.000 0.854 128 R HN 0.506 nan 8.270 nan 0.000 0.436 129 Y N 0.694 121.108 120.300 0.190 0.000 2.373 129 Y HA -0.059 4.495 4.550 0.006 0.000 0.293 129 Y C 2.104 178.135 175.900 0.218 0.000 1.129 129 Y CA 0.781 59.014 58.100 0.221 0.000 1.226 129 Y CB -0.175 38.402 38.460 0.194 0.000 1.000 129 Y HN 0.061 nan 8.280 nan 0.000 0.549 130 L N -2.317 119.054 121.223 0.246 0.000 2.056 130 L HA -0.231 4.113 4.340 0.006 0.000 0.207 130 L C 2.042 178.918 176.870 0.011 0.000 1.078 130 L CA 1.387 56.282 54.840 0.091 0.000 0.749 130 L CB -0.591 41.444 42.059 -0.040 0.000 0.901 130 L HN 0.323 nan 8.230 nan 0.000 0.433 131 W N -1.128 120.189 121.300 0.028 0.000 2.402 131 W HA -0.249 4.414 4.660 0.005 0.000 0.286 131 W C 2.592 179.089 176.519 -0.036 0.000 1.221 131 W CA 0.970 58.300 57.345 -0.025 0.000 1.257 131 W CB -0.352 29.067 29.460 -0.069 0.000 1.120 131 W HN 0.109 nan 8.180 nan 0.000 0.551 132 Y N 0.809 121.170 120.300 0.102 0.000 2.145 132 Y HA -0.296 4.258 4.550 0.005 0.000 0.286 132 Y C 2.164 178.063 175.900 -0.002 0.000 1.145 132 Y CA 1.806 59.858 58.100 -0.080 0.000 1.148 132 Y CB -0.650 37.794 38.460 -0.026 0.000 0.981 132 Y HN -0.209 nan 8.280 nan 0.000 0.507 133 I N -0.341 120.321 120.570 0.154 0.000 2.264 133 I HA -0.348 3.825 4.170 0.006 0.000 0.248 133 I C 2.928 179.024 176.117 -0.035 0.000 1.111 133 I CA 1.508 62.840 61.300 0.054 0.000 1.382 133 I CB -1.943 36.133 38.000 0.128 0.000 1.060 133 I HN 0.510 nan 8.210 nan 0.000 0.418 134 C N 1.579 120.865 119.300 -0.024 0.000 2.429 134 C HA -0.098 4.366 4.460 0.006 0.000 0.277 134 C C 3.089 178.073 174.990 -0.009 0.000 1.262 134 C CA 1.212 60.213 59.018 -0.029 0.000 1.733 134 C CB -1.540 26.168 27.740 -0.054 0.000 2.010 134 C HN 0.591 nan 8.230 nan 0.000 0.483 135 G N 0.028 108.801 108.800 -0.045 0.000 2.421 135 G HA2 -0.154 3.810 3.960 0.006 0.000 0.216 135 G HA3 -0.154 3.810 3.960 0.006 0.000 0.216 135 G C 1.733 176.575 174.900 -0.097 0.000 1.171 135 G CA 1.355 46.396 45.100 -0.099 0.000 0.775 135 G HN 0.465 nan 8.290 nan 0.000 0.543 136 V N 0.510 120.305 119.914 -0.199 0.000 2.343 136 V HA -0.231 3.892 4.120 0.006 0.000 0.247 136 V C 3.054 179.193 176.094 0.075 0.000 1.051 136 V CA 1.781 64.046 62.300 -0.058 0.000 1.036 136 V CB -0.716 31.014 31.823 -0.155 0.000 0.654 136 V HN 0.511 nan 8.190 nan 0.000 0.451 137 C N 0.227 119.540 119.300 0.021 0.000 2.429 137 C HA -0.078 4.386 4.460 0.006 0.000 0.277 137 C C 3.095 178.116 174.990 0.051 0.000 1.262 137 C CA 0.788 59.824 59.018 0.030 0.000 1.733 137 C CB -1.345 26.400 27.740 0.007 0.000 2.010 137 C HN 0.633 nan 8.230 nan 0.000 0.483 138 A N -0.271 122.586 122.820 0.063 0.000 1.930 138 A HA -0.155 4.169 4.320 0.006 0.000 0.217 138 A C 1.913 179.578 177.584 0.136 0.000 1.175 138 A CA 1.463 53.543 52.037 0.072 0.000 0.627 138 A CB -0.755 18.281 19.000 0.059 0.000 0.815 138 A HN 0.543 nan 8.150 nan 0.000 0.443 139 F N 0.711 120.663 119.950 0.004 0.000 2.186 139 F HA -0.071 4.459 4.527 0.005 0.000 0.299 139 F C 1.778 177.635 175.800 0.096 0.000 1.090 139 F CA 1.251 59.283 58.000 0.054 0.000 1.307 139 F CB -0.403 38.609 39.000 0.020 0.000 1.019 139 F HN 0.135 nan 8.300 nan 0.000 0.489 140 L N -0.195 120.986 121.223 -0.071 0.000 2.131 140 L HA -0.220 4.123 4.340 0.006 0.000 0.210 140 L C 2.492 179.360 176.870 -0.002 0.000 1.092 140 L CA 1.163 55.924 54.840 -0.133 0.000 0.759 140 L CB -0.652 41.389 42.059 -0.030 0.000 0.903 140 L HN 0.162 nan 8.230 nan 0.000 0.435 141 I N -0.522 120.081 120.570 0.054 0.000 2.315 141 I HA -0.285 3.889 4.170 0.006 0.000 0.248 141 I C 2.425 178.659 176.117 0.195 0.000 1.117 141 I CA 0.933 62.324 61.300 0.152 0.000 1.404 141 I CB -0.168 37.896 38.000 0.107 0.000 1.071 141 I HN 0.188 nan 8.210 nan 0.000 0.419 142 I N 0.793 121.401 120.570 0.064 0.000 2.179 142 I HA -0.270 3.903 4.170 0.006 0.000 0.242 142 I C 2.566 178.688 176.117 0.009 0.000 1.088 142 I CA 1.798 63.116 61.300 0.029 0.000 1.357 142 I CB -0.988 37.081 38.000 0.116 0.000 1.051 142 I HN 0.240 nan 8.210 nan 0.000 0.409 143 L N -1.129 120.053 121.223 -0.068 0.000 2.046 143 L HA -0.248 4.095 4.340 0.006 0.000 0.208 143 L C 2.580 179.573 176.870 0.204 0.000 1.077 143 L CA 1.556 56.411 54.840 0.025 0.000 0.747 143 L CB -0.726 41.249 42.059 -0.140 0.000 0.896 143 L HN 0.369 nan 8.230 nan 0.000 0.432 144 W N 1.135 122.457 121.300 0.036 0.000 2.335 144 W HA -0.145 4.519 4.660 0.006 0.000 0.311 144 W C 2.302 178.888 176.519 0.112 0.000 1.213 144 W CA 1.754 59.149 57.345 0.083 0.000 1.274 144 W CB -0.579 28.912 29.460 0.051 0.000 1.148 144 W HN 0.060 nan 8.180 nan 0.000 0.498 145 G N 1.571 110.413 108.800 0.070 0.000 2.446 145 G HA2 -0.316 3.648 3.960 0.006 0.000 0.217 145 G HA3 -0.316 3.648 3.960 0.006 0.000 0.217 145 G C 1.547 176.280 174.900 -0.279 0.000 1.168 145 G CA 1.685 46.688 45.100 -0.163 0.000 0.771 145 G HN 0.577 nan 8.290 nan 0.000 0.551 146 I N -3.985 116.454 120.570 -0.218 0.000 2.830 146 I HA 0.133 4.306 4.170 0.006 0.000 0.263 146 I C 2.052 177.953 176.117 -0.359 0.000 1.230 146 I CA 0.568 61.678 61.300 -0.318 0.000 1.480 146 I CB -0.206 37.505 38.000 -0.481 0.000 1.095 146 I HN 0.201 nan 8.210 nan 0.000 0.455 147 W N 1.274 122.435 121.300 -0.230 0.000 3.114 147 W HA 0.219 4.881 4.660 0.004 0.000 0.279 147 W C 2.005 178.363 176.519 -0.269 0.000 1.277 147 W CA -0.199 57.035 57.345 -0.185 0.000 1.630 147 W CB 0.172 29.538 29.460 -0.156 0.000 1.087 147 W HN 0.123 nan 8.180 nan 0.000 0.637 148 N N 0.044 118.558 118.700 -0.310 0.000 3.251 148 N HA 0.054 4.797 4.740 0.006 0.000 0.227 148 N C -1.227 174.052 175.510 -0.386 0.000 1.084 148 N CA 0.253 53.059 53.050 -0.406 0.000 1.167 148 N CB -1.077 36.959 38.487 -0.752 0.000 1.548 148 N HN -0.219 nan 8.380 nan 0.000 0.592 149 P HA -0.096 nan 4.420 nan 0.000 0.217 149 P C 1.773 178.908 177.300 -0.275 0.000 1.150 149 P CA 1.049 63.960 63.100 -0.315 0.000 0.832 149 P CB 0.252 31.787 31.700 -0.276 0.000 0.787 150 L N -0.030 121.006 121.223 -0.312 0.000 2.072 150 L HA 0.020 4.364 4.340 0.006 0.000 0.205 150 L C 2.930 179.508 176.870 -0.488 0.000 1.079 150 L CA 1.619 56.246 54.840 -0.356 0.000 0.752 150 L CB -1.113 40.752 42.059 -0.324 0.000 0.906 150 L HN -0.228 nan 8.230 nan 0.000 0.436 151 R N -0.807 119.463 120.500 -0.385 0.000 2.096 151 R HA -0.135 4.209 4.340 0.006 0.000 0.235 151 R C 2.119 178.254 176.300 -0.275 0.000 1.127 151 R CA 1.201 57.096 56.100 -0.341 0.000 0.968 151 R CB -0.268 29.992 30.300 -0.068 0.000 0.861 151 R HN 0.465 nan 8.270 nan 0.000 0.440 152 A N 1.280 123.971 122.820 -0.216 0.000 1.972 152 A HA -0.145 4.179 4.320 0.006 0.000 0.219 152 A C 1.827 179.309 177.584 -0.170 0.000 1.169 152 A CA 1.209 53.154 52.037 -0.154 0.000 0.635 152 A CB -0.266 18.658 19.000 -0.127 0.000 0.810 152 A HN 0.166 nan 8.150 nan 0.000 0.446 153 K N -0.069 120.192 120.400 -0.232 0.000 2.063 153 K HA -0.152 4.171 4.320 0.006 0.000 0.208 153 K C 2.230 178.704 176.600 -0.209 0.000 1.048 153 K CA 1.965 58.120 56.287 -0.219 0.000 0.928 153 K CB -1.163 31.173 32.500 -0.273 0.000 0.713 153 K HN 0.767 nan 8.250 nan 0.000 0.442 154 T N -1.283 113.103 114.554 -0.280 0.000 2.867 154 T HA -0.076 4.277 4.350 0.006 0.000 0.268 154 T C 1.876 176.516 174.700 -0.100 0.000 1.057 154 T CA 0.709 62.684 62.100 -0.209 0.000 1.136 154 T CB -0.045 68.670 68.868 -0.254 0.000 0.874 154 T HN -0.046 nan 8.240 nan 0.000 0.466 155 R N 1.777 122.221 120.500 -0.093 0.000 2.285 155 R HA 0.068 4.412 4.340 0.006 0.000 0.213 155 R C 2.415 178.694 176.300 -0.036 0.000 1.068 155 R CA 1.310 57.381 56.100 -0.047 0.000 1.004 155 R CB -0.976 29.299 30.300 -0.042 0.000 0.873 155 R HN 0.781 nan 8.270 nan 0.000 0.467 156 T N -3.529 110.997 114.554 -0.047 0.000 3.086 156 T HA 0.206 4.560 4.350 0.006 0.000 0.250 156 T C 0.549 175.244 174.700 -0.008 0.000 1.074 156 T CA -0.122 61.961 62.100 -0.030 0.000 0.988 156 T CB 0.202 69.046 68.868 -0.040 0.000 0.988 156 T HN 0.064 nan 8.240 nan 0.000 0.530 157 Q N 1.090 120.892 119.800 0.003 0.000 2.962 157 Q HA 0.577 4.920 4.340 0.006 0.000 0.282 157 Q C -0.211 175.819 176.000 0.051 0.000 1.058 157 Q CA -1.082 54.752 55.803 0.053 0.000 0.854 157 Q CB 1.379 30.183 28.738 0.109 0.000 1.441 157 Q HN 0.386 nan 8.270 nan 0.000 0.497 158 S N -0.201 115.549 115.700 0.083 0.000 2.566 158 S HA -0.049 4.424 4.470 0.006 0.000 0.280 158 S C 1.009 175.640 174.600 0.053 0.000 1.343 158 S CA 0.173 58.404 58.200 0.051 0.000 1.036 158 S CB 0.747 63.973 63.200 0.043 0.000 0.866 158 S HN 0.737 nan 8.310 nan 0.000 0.526 159 S N 0.929 116.649 115.700 0.033 0.000 2.453 159 S HA -0.087 4.387 4.470 0.006 0.000 0.231 159 S C 1.284 175.911 174.600 0.044 0.000 1.005 159 S CA 0.820 59.040 58.200 0.033 0.000 0.949 159 S CB -0.623 62.591 63.200 0.023 0.000 0.774 159 S HN 0.778 nan 8.310 nan 0.000 0.510 160 E N 1.526 121.756 120.200 0.051 0.000 2.051 160 E HA -0.005 4.348 4.350 0.006 0.000 0.192 160 E C 1.920 178.568 176.600 0.080 0.000 0.991 160 E CA 1.026 57.462 56.400 0.059 0.000 0.799 160 E CB -0.587 29.148 29.700 0.059 0.000 0.748 160 E HN 0.464 nan 8.360 nan 0.000 0.449 161 L N 0.490 121.784 121.223 0.119 0.000 2.017 161 L HA -0.088 4.256 4.340 0.006 0.000 0.208 161 L C 2.070 178.976 176.870 0.060 0.000 1.073 161 L CA 2.110 57.009 54.840 0.098 0.000 0.745 161 L CB -0.898 41.237 42.059 0.127 0.000 0.894 161 L HN 0.124 nan 8.230 nan 0.000 0.432 162 A N -0.312 122.540 122.820 0.052 0.000 1.908 162 A HA -0.248 4.075 4.320 0.006 0.000 0.218 162 A C 2.082 179.714 177.584 0.079 0.000 1.181 162 A CA 2.057 54.126 52.037 0.053 0.000 0.627 162 A CB -0.837 18.182 19.000 0.032 0.000 0.818 162 A HN 0.635 nan 8.150 nan 0.000 0.445 163 N N -0.390 118.347 118.700 0.060 0.000 2.188 163 N HA -0.105 4.638 4.740 0.006 0.000 0.184 163 N C 1.595 177.130 175.510 0.041 0.000 1.018 163 N CA 1.412 54.493 53.050 0.052 0.000 0.858 163 N CB -0.534 37.979 38.487 0.043 0.000 0.989 163 N HN 0.455 nan 8.380 nan 0.000 0.426 164 L N 0.212 121.460 121.223 0.041 0.000 2.027 164 L HA -0.110 4.234 4.340 0.006 0.000 0.206 164 L C 2.183 179.051 176.870 -0.003 0.000 1.074 164 L CA 1.513 56.361 54.840 0.013 0.000 0.745 164 L CB -1.069 40.994 42.059 0.008 0.000 0.898 164 L HN 0.108 nan 8.230 nan 0.000 0.433 165 Y N 0.641 120.888 120.300 -0.089 0.000 2.165 165 Y HA -0.281 4.272 4.550 0.005 0.000 0.286 165 Y C 2.222 178.033 175.900 -0.149 0.000 1.155 165 Y CA 2.144 60.163 58.100 -0.135 0.000 1.164 165 Y CB -0.436 37.922 38.460 -0.170 0.000 0.978 165 Y HN 0.337 nan 8.280 nan 0.000 0.513 166 D N 0.006 120.343 120.400 -0.105 0.000 2.149 166 D HA -0.173 4.470 4.640 0.006 0.000 0.198 166 D C 2.006 178.224 176.300 -0.137 0.000 0.990 166 D CA 1.625 55.535 54.000 -0.150 0.000 0.839 166 D CB -0.155 40.664 40.800 0.031 0.000 0.948 166 D HN 0.424 nan 8.370 nan 0.000 0.460 167 K N -0.124 120.234 120.400 -0.069 0.000 2.062 167 K HA 0.025 4.349 4.320 0.006 0.000 0.205 167 K C 2.284 178.884 176.600 -0.001 0.000 1.051 167 K CA 0.434 56.721 56.287 0.000 0.000 0.941 167 K CB -0.002 32.506 32.500 0.013 0.000 0.719 167 K HN 0.140 nan 8.250 nan 0.000 0.440 168 L N 0.424 121.585 121.223 -0.103 0.000 2.027 168 L HA -0.135 4.209 4.340 0.006 0.000 0.206 168 L C 2.398 179.270 176.870 0.003 0.000 1.074 168 L CA 0.679 55.511 54.840 -0.013 0.000 0.745 168 L CB -0.427 41.580 42.059 -0.087 0.000 0.898 168 L HN 0.024 nan 8.230 nan 0.000 0.433 169 V N -0.516 119.101 119.914 -0.494 0.000 2.626 169 V HA -0.253 3.871 4.120 0.006 0.000 0.252 169 V C 2.425 178.382 176.094 -0.228 0.000 1.067 169 V CA 2.332 64.224 62.300 -0.681 0.000 1.081 169 V CB -0.127 30.816 31.823 -1.467 0.000 0.686 169 V HN 0.507 nan 8.190 nan 0.000 0.468 170 T N -0.936 113.602 114.554 -0.026 0.000 2.770 170 T HA -0.178 4.175 4.350 0.006 0.000 0.263 170 T C 1.603 176.477 174.700 0.290 0.000 1.039 170 T CA 2.007 64.274 62.100 0.279 0.000 1.142 170 T CB -0.381 68.647 68.868 0.267 0.000 0.868 170 T HN 0.697 nan 8.240 nan 0.000 0.435 171 Y N 0.733 121.132 120.300 0.166 0.000 2.181 171 Y HA -0.124 4.429 4.550 0.005 0.000 0.288 171 Y C 2.022 178.074 175.900 0.254 0.000 1.146 171 Y CA 1.103 59.328 58.100 0.207 0.000 1.164 171 Y CB -0.448 38.151 38.460 0.231 0.000 0.982 171 Y HN 0.201 nan 8.280 nan 0.000 0.515 172 F N 0.567 120.663 119.950 0.242 0.000 2.069 172 F HA -0.278 4.252 4.527 0.005 0.000 0.298 172 F C 2.387 178.145 175.800 -0.070 0.000 1.113 172 F CA 2.555 60.537 58.000 -0.029 0.000 1.214 172 F CB -0.752 38.048 39.000 -0.332 0.000 0.978 172 F HN -0.020 nan 8.300 nan 0.000 0.474 173 T N -0.113 114.609 114.554 0.279 0.000 2.684 173 T HA -0.187 4.167 4.350 0.006 0.000 0.267 173 T C 2.128 177.001 174.700 0.289 0.000 1.036 173 T CA 1.589 63.884 62.100 0.325 0.000 1.148 173 T CB -0.730 68.425 68.868 0.479 0.000 0.863 173 T HN 0.104 nan 8.240 nan 0.000 0.436 174 V N 1.556 121.584 119.914 0.190 0.000 2.255 174 V HA -0.164 3.960 4.120 0.006 0.000 0.247 174 V C 2.533 178.681 176.094 0.090 0.000 1.051 174 V CA 1.647 64.013 62.300 0.109 0.000 1.018 174 V CB -0.728 31.109 31.823 0.023 0.000 0.641 174 V HN 0.427 nan 8.190 nan 0.000 0.445 175 L N -1.955 119.289 121.223 0.033 0.000 2.046 175 L HA -0.196 4.148 4.340 0.006 0.000 0.208 175 L C 2.455 179.478 176.870 0.254 0.000 1.077 175 L CA 1.843 56.715 54.840 0.054 0.000 0.747 175 L CB -0.570 41.501 42.059 0.020 0.000 0.896 175 L HN 0.399 nan 8.230 nan 0.000 0.432 176 W N 0.215 121.554 121.300 0.065 0.000 2.374 176 W HA -0.149 4.515 4.660 0.006 0.000 0.288 176 W C 2.381 179.007 176.519 0.178 0.000 1.218 176 W CA 0.840 58.278 57.345 0.155 0.000 1.245 176 W CB -0.504 29.047 29.460 0.152 0.000 1.126 176 W HN 0.050 nan 8.180 nan 0.000 0.545 177 I N -0.297 120.564 120.570 0.485 0.000 2.454 177 I HA -0.178 3.996 4.170 0.006 0.000 0.254 177 I C 2.552 178.761 176.117 0.154 0.000 1.156 177 I CA 1.425 62.954 61.300 0.382 0.000 1.433 177 I CB -1.025 37.177 38.000 0.337 0.000 1.082 177 I HN 0.030 nan 8.210 nan 0.000 0.432 178 G N -0.013 108.819 108.800 0.054 0.000 2.443 178 G HA2 -0.244 3.719 3.960 0.006 0.000 0.219 178 G HA3 -0.244 3.719 3.960 0.006 0.000 0.219 178 G C 1.375 176.181 174.900 -0.155 0.000 1.131 178 G CA 0.461 45.505 45.100 -0.093 0.000 0.775 178 G HN 0.283 nan 8.290 nan 0.000 0.547 179 Y N 1.749 121.984 120.300 -0.108 0.000 2.114 179 Y HA -0.078 4.476 4.550 0.006 0.000 0.284 179 Y C 0.609 176.542 175.900 0.056 0.000 1.143 179 Y CA 1.905 59.963 58.100 -0.070 0.000 1.135 179 Y CB -1.148 37.051 38.460 -0.436 0.000 0.980 179 Y HN 0.237 nan 8.280 nan 0.000 0.499 180 P HA -0.131 nan 4.420 nan 0.000 0.222 180 P C 1.321 178.823 177.300 0.337 0.000 1.147 180 P CA 1.597 64.802 63.100 0.176 0.000 0.790 180 P CB -0.087 31.584 31.700 -0.049 0.000 0.780 181 I N -0.626 120.065 120.570 0.201 0.000 2.193 181 I HA -0.156 4.017 4.170 0.006 0.000 0.240 181 I C 2.497 178.682 176.117 0.115 0.000 1.084 181 I CA 1.085 62.485 61.300 0.166 0.000 1.365 181 I CB -0.754 37.309 38.000 0.105 0.000 1.064 181 I HN -0.210 nan 8.210 nan 0.000 0.410 182 V N -0.122 119.803 119.914 0.018 0.000 2.407 182 V HA -0.293 3.831 4.120 0.006 0.000 0.248 182 V C 2.130 178.237 176.094 0.023 0.000 1.055 182 V CA 1.870 64.081 62.300 -0.148 0.000 1.049 182 V CB -0.735 30.707 31.823 -0.636 0.000 0.662 182 V HN 0.586 nan 8.190 nan 0.000 0.455 183 W N 0.246 121.627 121.300 0.135 0.000 2.335 183 W HA -0.232 4.431 4.660 0.005 0.000 0.311 183 W C 2.195 178.702 176.519 -0.019 0.000 1.213 183 W CA 1.863 59.356 57.345 0.247 0.000 1.274 183 W CB -0.187 29.504 29.460 0.384 0.000 1.148 183 W HN 0.221 nan 8.180 nan 0.000 0.498 184 I N 1.176 121.919 120.570 0.287 0.000 2.546 184 I HA -0.191 3.982 4.170 0.006 0.000 0.255 184 I C 2.140 177.908 176.117 -0.582 0.000 1.163 184 I CA 1.530 62.677 61.300 -0.256 0.000 1.457 184 I CB -0.559 37.192 38.000 -0.415 0.000 1.092 184 I HN 0.248 nan 8.210 nan 0.000 0.434 185 I N -2.616 117.797 120.570 -0.262 0.000 3.226 185 I HA 0.313 4.486 4.170 0.006 0.000 0.277 185 I C 1.432 177.460 176.117 -0.148 0.000 1.243 185 I CA 0.209 61.396 61.300 -0.188 0.000 1.459 185 I CB -1.147 36.956 38.000 0.172 0.000 1.093 185 I HN 0.088 nan 8.210 nan 0.000 0.453 186 G N 1.706 110.395 108.800 -0.185 0.000 2.510 186 G HA2 0.313 4.277 3.960 0.006 0.000 0.280 186 G HA3 0.313 4.277 3.960 0.006 0.000 0.280 186 G C -1.913 172.847 174.900 -0.234 0.000 1.386 186 G CA -0.832 44.170 45.100 -0.164 0.000 1.047 186 G HN 0.007 nan 8.290 nan 0.000 0.527 187 P HA -0.047 nan 4.420 nan 0.000 0.219 187 P C 1.932 179.045 177.300 -0.312 0.000 1.146 187 P CA 1.401 64.388 63.100 -0.189 0.000 0.808 187 P CB 0.198 31.825 31.700 -0.121 0.000 0.779 188 S N -1.551 113.828 115.700 -0.534 0.000 2.489 188 S HA 0.094 4.568 4.470 0.006 0.000 0.228 188 S C 1.451 175.495 174.600 -0.926 0.000 0.995 188 S CA 1.053 58.742 58.200 -0.852 0.000 0.934 188 S CB -0.500 61.775 63.200 -1.541 0.000 0.771 188 S HN 0.282 nan 8.310 nan 0.000 0.522 189 G N 0.428 108.811 108.800 -0.696 0.000 3.414 189 G HA2 0.416 4.379 3.960 0.006 0.000 0.196 189 G HA3 0.416 4.379 3.960 0.006 0.000 0.196 189 G C 0.235 174.969 174.900 -0.277 0.000 1.486 189 G CA -0.381 44.409 45.100 -0.517 0.000 0.811 189 G HN 0.268 nan 8.290 nan 0.000 0.704 190 F N 1.600 121.336 119.950 -0.357 0.000 2.502 190 F HA 0.239 4.769 4.527 0.005 0.000 0.298 190 F C 2.269 177.825 175.800 -0.407 0.000 1.111 190 F CA 0.333 58.026 58.000 -0.512 0.000 1.445 190 F CB -0.692 37.588 39.000 -1.200 0.000 1.081 190 F HN 0.563 nan 8.300 nan 0.000 0.558 191 G N -0.816 107.877 108.800 -0.178 0.000 2.198 191 G HA2 -0.274 3.689 3.960 0.006 0.000 0.257 191 G HA3 -0.274 3.689 3.960 0.006 0.000 0.257 191 G C 0.778 175.743 174.900 0.107 0.000 1.042 191 G CA 0.271 45.343 45.100 -0.046 0.000 0.791 191 G HN 0.339 nan 8.290 nan 0.000 0.502 192 W N -0.267 121.085 121.300 0.088 0.000 2.519 192 W HA 0.312 4.975 4.660 0.006 0.000 0.266 192 W C 1.701 178.238 176.519 0.030 0.000 1.253 192 W CA 0.884 58.269 57.345 0.067 0.000 1.274 192 W CB -0.320 29.195 29.460 0.090 0.000 1.114 192 W HN 0.639 nan 8.180 nan 0.000 0.596 193 I N -0.195 120.498 120.570 0.204 0.000 2.689 193 I HA 0.430 4.604 4.170 0.006 0.000 0.299 193 I C 0.085 176.233 176.117 0.052 0.000 1.059 193 I CA -1.367 59.999 61.300 0.110 0.000 1.055 193 I CB 1.544 39.593 38.000 0.081 0.000 1.243 193 I HN -0.237 nan 8.210 nan 0.000 0.425 194 N N 3.109 121.833 118.700 0.040 0.000 2.317 194 N HA 0.060 4.803 4.740 0.006 0.000 0.245 194 N C 0.552 176.067 175.510 0.008 0.000 1.294 194 N CA -0.288 52.775 53.050 0.022 0.000 0.924 194 N CB 0.475 38.976 38.487 0.022 0.000 1.186 194 N HN 0.791 nan 8.380 nan 0.000 0.495 195 Q N -0.728 119.078 119.800 0.009 0.000 2.135 195 Q HA -0.107 4.236 4.340 0.006 0.000 0.204 195 Q C 1.379 177.387 176.000 0.014 0.000 0.981 195 Q CA 2.178 57.987 55.803 0.010 0.000 0.856 195 Q CB -0.656 28.113 28.738 0.051 0.000 0.902 195 Q HN 0.827 nan 8.270 nan 0.000 0.425 196 T N 0.302 114.871 114.554 0.024 0.000 2.708 196 T HA -0.106 4.247 4.350 0.006 0.000 0.266 196 T C 1.704 176.431 174.700 0.044 0.000 1.037 196 T CA 1.463 63.578 62.100 0.025 0.000 1.146 196 T CB -0.236 68.635 68.868 0.005 0.000 0.865 196 T HN 0.264 nan 8.240 nan 0.000 0.435 197 I N 1.102 121.695 120.570 0.039 0.000 2.315 197 I HA -0.156 4.018 4.170 0.006 0.000 0.248 197 I C 2.458 178.618 176.117 0.072 0.000 1.117 197 I CA 1.381 62.729 61.300 0.081 0.000 1.404 197 I CB -0.399 37.633 38.000 0.054 0.000 1.071 197 I HN 0.249 nan 8.210 nan 0.000 0.419 198 D N 0.580 120.980 120.400 -0.001 0.000 2.104 198 D HA -0.196 4.447 4.640 0.006 0.000 0.194 198 D C 2.060 178.341 176.300 -0.033 0.000 0.994 198 D CA 1.900 55.855 54.000 -0.074 0.000 0.830 198 D CB 0.129 40.895 40.800 -0.058 0.000 0.959 198 D HN 0.129 nan 8.370 nan 0.000 0.452 199 T N -0.492 114.062 114.554 0.000 0.000 2.684 199 T HA -0.174 4.179 4.350 0.006 0.000 0.267 199 T C 1.553 176.322 174.700 0.115 0.000 1.036 199 T CA 1.142 63.256 62.100 0.022 0.000 1.148 199 T CB -0.603 68.251 68.868 -0.023 0.000 0.863 199 T HN 0.216 nan 8.240 nan 0.000 0.436 200 F N 1.845 121.776 119.950 -0.031 0.000 2.095 200 F HA -0.065 4.465 4.527 0.005 0.000 0.298 200 F C 1.891 177.701 175.800 0.016 0.000 1.104 200 F CA 1.136 59.133 58.000 -0.004 0.000 1.232 200 F CB -0.603 38.387 39.000 -0.017 0.000 0.987 200 F HN 0.083 nan 8.300 nan 0.000 0.475 201 L N -1.465 119.662 121.223 -0.160 0.000 2.141 201 L HA -0.181 4.163 4.340 0.006 0.000 0.209 201 L C 1.772 178.503 176.870 -0.231 0.000 1.094 201 L CA 0.721 55.366 54.840 -0.325 0.000 0.763 201 L CB -0.755 41.091 42.059 -0.354 0.000 0.908 201 L HN 0.020 nan 8.230 nan 0.000 0.437 202 F N -1.272 118.656 119.950 -0.037 0.000 2.725 202 F HA -0.004 4.527 4.527 0.006 0.000 0.303 202 F C 1.708 177.579 175.800 0.119 0.000 1.167 202 F CA -0.054 57.987 58.000 0.067 0.000 1.403 202 F CB -0.710 38.348 39.000 0.097 0.000 1.077 202 F HN 0.107 nan 8.300 nan 0.000 0.537 203 C N -1.653 117.760 119.300 0.188 0.000 2.378 203 C HA 0.137 4.600 4.460 0.006 0.000 0.389 203 C C 2.508 177.643 174.990 0.241 0.000 1.394 203 C CA -0.047 59.074 59.018 0.172 0.000 2.275 203 C CB -0.739 27.107 27.740 0.177 0.000 2.567 203 C HN 0.269 nan 8.230 nan 0.000 0.556 204 L N 0.931 122.174 121.223 0.033 0.000 2.005 204 L HA -0.070 4.273 4.340 0.006 0.000 0.207 204 L C 2.228 179.302 176.870 0.341 0.000 1.072 204 L CA 1.817 56.731 54.840 0.123 0.000 0.744 204 L CB -1.187 40.813 42.059 -0.098 0.000 0.895 204 L HN 0.184 nan 8.230 nan 0.000 0.433 205 L N -0.542 120.773 121.223 0.153 0.000 1.989 205 L HA -0.171 4.172 4.340 0.006 0.000 0.211 205 L C -0.247 176.807 176.870 0.306 0.000 1.071 205 L CA 2.299 57.196 54.840 0.096 0.000 0.749 205 L CB -2.101 39.736 42.059 -0.370 0.000 0.890 205 L HN 0.183 nan 8.230 nan 0.000 0.431 206 P HA -0.210 nan 4.420 nan 0.000 0.216 206 P C 1.755 179.325 177.300 0.451 0.000 1.150 206 P CA 1.231 64.627 63.100 0.493 0.000 0.837 206 P CB -0.105 31.876 31.700 0.468 0.000 0.786 207 F N -0.742 119.403 119.950 0.324 0.000 2.134 207 F HA -0.148 4.382 4.527 0.005 0.000 0.299 207 F C 1.806 177.587 175.800 -0.031 0.000 1.097 207 F CA 1.522 59.536 58.000 0.023 0.000 1.264 207 F CB -0.778 38.100 39.000 -0.202 0.000 1.001 207 F HN -0.219 nan 8.300 nan 0.000 0.479 208 F N 0.014 120.063 119.950 0.166 0.000 2.325 208 F HA -0.073 4.458 4.527 0.006 0.000 0.299 208 F C 2.581 178.531 175.800 0.250 0.000 1.090 208 F CA 1.270 59.357 58.000 0.145 0.000 1.392 208 F CB -0.949 38.187 39.000 0.226 0.000 1.053 208 F HN -0.107 nan 8.300 nan 0.000 0.521 209 S N -0.477 115.450 115.700 0.380 0.000 2.395 209 S HA -0.087 4.387 4.470 0.006 0.000 0.225 209 S C 1.774 176.570 174.600 0.327 0.000 1.027 209 S CA 0.933 59.340 58.200 0.346 0.000 0.965 209 S CB -0.001 63.354 63.200 0.258 0.000 0.812 209 S HN 0.170 nan 8.310 nan 0.000 0.482 210 K N 0.982 121.525 120.400 0.238 0.000 2.079 210 K HA 0.194 4.517 4.320 0.006 0.000 0.214 210 K C 2.092 178.836 176.600 0.240 0.000 1.024 210 K CA 0.679 57.106 56.287 0.233 0.000 0.948 210 K CB -1.007 31.607 32.500 0.189 0.000 0.830 210 K HN -0.004 nan 8.250 nan 0.000 0.452 211 V N 0.927 120.863 119.914 0.036 0.000 2.295 211 V HA -0.180 3.943 4.120 0.006 0.000 0.246 211 V C 2.199 178.366 176.094 0.122 0.000 1.049 211 V CA 2.291 64.642 62.300 0.086 0.000 1.024 211 V CB -1.113 30.468 31.823 -0.403 0.000 0.648 211 V HN 0.607 nan 8.190 nan 0.000 0.447 212 G N -0.667 108.064 108.800 -0.115 0.000 2.459 212 G HA2 -0.342 3.621 3.960 0.006 0.000 0.217 212 G HA3 -0.342 3.621 3.960 0.006 0.000 0.217 212 G C 1.572 176.643 174.900 0.284 0.000 1.183 212 G CA 1.184 46.374 45.100 0.150 0.000 0.776 212 G HN 0.486 nan 8.290 nan 0.000 0.552 213 F N 2.194 122.320 119.950 0.293 0.000 2.102 213 F HA -0.086 4.444 4.527 0.006 0.000 0.298 213 F C 2.878 178.753 175.800 0.125 0.000 1.105 213 F CA 1.975 60.112 58.000 0.229 0.000 1.239 213 F CB -0.345 38.875 39.000 0.367 0.000 0.991 213 F HN 0.153 nan 8.300 nan 0.000 0.474 214 S N 0.269 115.990 115.700 0.035 0.000 2.399 214 S HA -0.174 4.299 4.470 0.006 0.000 0.231 214 S C 1.789 176.260 174.600 -0.214 0.000 1.022 214 S CA 1.163 59.202 58.200 -0.268 0.000 0.983 214 S CB -0.855 62.090 63.200 -0.425 0.000 0.803 214 S HN 0.528 nan 8.310 nan 0.000 0.480 215 F N 2.370 122.355 119.950 0.058 0.000 2.075 215 F HA -0.064 4.466 4.527 0.005 0.000 0.297 215 F C 1.804 177.683 175.800 0.132 0.000 1.113 215 F CA 1.359 59.554 58.000 0.325 0.000 1.218 215 F CB -0.338 38.870 39.000 0.346 0.000 0.984 215 F HN 0.077 nan 8.300 nan 0.000 0.472 216 L N -0.071 121.217 121.223 0.109 0.000 2.131 216 L HA -0.191 4.152 4.340 0.006 0.000 0.210 216 L C 2.072 178.779 176.870 -0.271 0.000 1.092 216 L CA 1.677 56.458 54.840 -0.098 0.000 0.759 216 L CB -0.793 41.114 42.059 -0.253 0.000 0.903 216 L HN 0.219 nan 8.230 nan 0.000 0.435 217 D N 0.234 120.349 120.400 -0.475 0.000 2.091 217 D HA -0.152 4.491 4.640 0.006 0.000 0.199 217 D C 2.302 178.390 176.300 -0.353 0.000 0.980 217 D CA 1.210 54.908 54.000 -0.504 0.000 0.831 217 D CB 0.050 40.386 40.800 -0.773 0.000 0.987 217 D HN 0.135 nan 8.370 nan 0.000 0.460 218 L N -0.249 120.746 121.223 -0.379 0.000 2.027 218 L HA -0.148 4.195 4.340 0.006 0.000 0.206 218 L C 2.646 179.307 176.870 -0.347 0.000 1.074 218 L CA 1.089 55.694 54.840 -0.393 0.000 0.745 218 L CB -0.739 41.075 42.059 -0.409 0.000 0.898 218 L HN 0.296 nan 8.230 nan 0.000 0.433 219 H N -0.179 118.724 119.070 -0.278 0.000 2.387 219 H HA -0.085 4.475 4.556 0.006 0.000 0.299 219 H C 2.220 177.446 175.328 -0.169 0.000 1.090 219 H CA 1.466 57.364 56.048 -0.249 0.000 1.332 219 H CB -0.248 29.261 29.762 -0.423 0.000 1.386 219 H HN 0.366 nan 8.280 nan 0.000 0.516 220 G N 0.702 109.456 108.800 -0.076 0.000 2.418 220 G HA2 -0.170 3.793 3.960 0.006 0.000 0.217 220 G HA3 -0.170 3.793 3.960 0.006 0.000 0.217 220 G C 1.943 176.804 174.900 -0.064 0.000 1.158 220 G CA 0.376 45.437 45.100 -0.066 0.000 0.771 220 G HN 0.262 nan 8.290 nan 0.000 0.545 221 L N -0.394 120.761 121.223 -0.113 0.000 2.093 221 L HA 0.005 4.348 4.340 0.006 0.000 0.208 221 L C 3.186 180.023 176.870 -0.056 0.000 1.085 221 L CA 0.834 55.613 54.840 -0.101 0.000 0.755 221 L CB -0.283 41.665 42.059 -0.185 0.000 0.904 221 L HN 0.150 nan 8.230 nan 0.000 0.435 222 R N -0.110 120.347 120.500 -0.071 0.000 2.066 222 R HA -0.103 4.240 4.340 0.006 0.000 0.232 222 R C 2.039 178.342 176.300 0.006 0.000 1.131 222 R CA 1.360 57.444 56.100 -0.026 0.000 0.955 222 R CB -0.374 29.908 30.300 -0.030 0.000 0.851 222 R HN 0.346 nan 8.270 nan 0.000 0.432 223 N N 0.935 119.643 118.700 0.012 0.000 2.289 223 N HA -0.120 4.624 4.740 0.006 0.000 0.184 223 N C 1.640 177.163 175.510 0.021 0.000 1.016 223 N CA 0.958 54.021 53.050 0.023 0.000 0.872 223 N CB -0.135 38.367 38.487 0.025 0.000 0.973 223 N HN 0.229 nan 8.380 nan 0.000 0.433 224 L N 0.392 121.631 121.223 0.026 0.000 2.353 224 L HA -0.065 4.278 4.340 0.006 0.000 0.220 224 L C 0.607 177.494 176.870 0.027 0.000 1.133 224 L CA 0.724 55.588 54.840 0.040 0.000 0.798 224 L CB -0.190 41.921 42.059 0.086 0.000 0.922 224 L HN 0.119 nan 8.230 nan 0.000 0.445 225 N N -0.758 117.955 118.700 0.022 0.000 2.251 225 N HA 0.061 4.804 4.740 0.006 0.000 0.217 225 N C 0.000 175.513 175.510 0.004 0.000 1.124 225 N CA 0.019 53.074 53.050 0.008 0.000 0.843 225 N CB 0.029 38.523 38.487 0.011 0.000 1.024 225 N HN 0.205 nan 8.380 nan 0.000 0.501 226 D N 0.000 120.405 120.400 0.008 0.000 6.856 226 D HA 0.000 4.643 4.640 0.006 0.000 0.175 226 D CA 0.000 54.005 54.000 0.008 0.000 0.868 226 D CB 0.000 40.807 40.800 0.011 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683