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 1pku_1_D DATA FIRST_RESID 3 DATA SEQUENCE RMEQSFIMIK PDGVQRGLIG DIISRFEKKG FYLRGMKFMN VERSFAQQHY DATA SEQUENCE ADLSDKPFFP GLVEYIISGP VVAMVWEGKD VVATGRRIIG ATRPWEAAPG DATA SEQUENCE TIRADYAVEV GRNVIHGSDS VDNGKKEIAL WFPEGLAEWR SNLHPWIYE 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.319 176.300 0.031 0.000 0.893 3 R CA 0.000 56.113 56.100 0.021 0.000 0.921 3 R CB 0.000 30.304 30.300 0.007 0.000 0.687 4 M N 3.268 122.869 119.600 0.002 0.000 2.974 4 M HA 0.129 4.610 4.480 0.001 0.000 0.301 4 M C -0.229 176.086 176.300 0.025 0.000 1.409 4 M CA 0.336 55.647 55.300 0.019 0.000 1.515 4 M CB -0.088 32.504 32.600 -0.014 0.000 1.163 4 M HN 0.370 nan 8.290 nan 0.000 0.520 5 E N 1.859 122.077 120.200 0.030 0.000 2.376 5 E HA 0.303 4.654 4.350 0.001 0.000 0.254 5 E C -0.624 175.981 176.600 0.008 0.000 1.213 5 E CA -0.618 55.794 56.400 0.019 0.000 0.945 5 E CB 0.722 30.434 29.700 0.021 0.000 1.057 5 E HN 0.521 nan 8.360 nan 0.000 0.479 6 Q N -0.236 119.571 119.800 0.012 0.000 2.458 6 Q HA 0.567 4.907 4.340 0.001 0.000 0.282 6 Q C -1.183 174.833 176.000 0.027 0.000 1.106 6 Q CA -1.055 54.754 55.803 0.011 0.000 0.814 6 Q CB 2.355 31.104 28.738 0.018 0.000 1.425 6 Q HN 0.469 nan 8.270 nan 0.000 0.437 7 S N 0.371 116.094 115.700 0.038 0.000 2.541 7 S HA 0.540 5.011 4.470 0.001 0.000 0.271 7 S C -1.868 172.812 174.600 0.133 0.000 1.133 7 S CA -0.602 57.648 58.200 0.083 0.000 0.876 7 S CB 0.863 64.083 63.200 0.033 0.000 1.105 7 S HN 0.511 nan 8.310 nan 0.000 0.470 8 F N 6.151 126.124 119.950 0.039 0.000 2.421 8 F HA 0.595 5.122 4.527 0.001 0.000 0.358 8 F C -0.777 175.030 175.800 0.012 0.000 1.115 8 F CA -0.796 57.218 58.000 0.023 0.000 1.160 8 F CB 0.285 39.318 39.000 0.054 0.000 1.123 8 F HN 0.370 nan 8.300 nan 0.000 0.508 9 I N 8.276 128.463 120.570 -0.639 0.000 2.406 9 I HA 0.376 4.547 4.170 0.001 0.000 0.290 9 I C -0.477 175.170 176.117 -0.783 0.000 0.999 9 I CA -0.751 60.225 61.300 -0.539 0.000 1.124 9 I CB 1.427 39.232 38.000 -0.325 0.000 1.289 9 I HN 0.701 nan 8.210 nan 0.000 0.441 10 M N 7.237 126.469 119.600 -0.614 0.000 2.259 10 M HA 0.542 5.022 4.480 0.001 0.000 0.304 10 M C -1.473 174.743 176.300 -0.140 0.000 1.019 10 M CA -0.569 54.450 55.300 -0.468 0.000 0.922 10 M CB 2.130 34.405 32.600 -0.541 0.000 1.600 10 M HN 0.404 nan 8.290 nan 0.000 0.433 11 I N 5.835 126.363 120.570 -0.070 0.000 2.308 11 I HA 0.176 4.346 4.170 0.001 0.000 0.293 11 I C 0.282 176.434 176.117 0.058 0.000 1.078 11 I CA -0.346 60.969 61.300 0.025 0.000 1.292 11 I CB 0.564 38.592 38.000 0.046 0.000 1.423 11 I HN 0.671 nan 8.210 nan 0.000 0.493 12 K N 7.187 127.652 120.400 0.108 0.000 2.234 12 K HA 0.055 4.376 4.320 0.001 0.000 0.251 12 K C -1.514 175.162 176.600 0.127 0.000 1.011 12 K CA -1.065 55.315 56.287 0.155 0.000 0.889 12 K CB 0.046 32.714 32.500 0.280 0.000 1.011 12 K HN 0.223 nan 8.250 nan 0.000 0.505 13 P HA -0.269 nan 4.420 nan 0.000 0.216 13 P C 0.626 177.979 177.300 0.089 0.000 1.157 13 P CA 1.680 64.777 63.100 -0.006 0.000 0.880 13 P CB 0.017 31.556 31.700 -0.269 0.000 0.791 14 D N -1.206 119.314 120.400 0.199 0.000 2.144 14 D HA -0.118 4.523 4.640 0.001 0.000 0.199 14 D C 2.203 178.574 176.300 0.118 0.000 0.984 14 D CA 1.690 55.803 54.000 0.187 0.000 0.834 14 D CB -1.524 39.424 40.800 0.246 0.000 0.955 14 D HN 0.184 nan 8.370 nan 0.000 0.465 15 G N 0.876 109.744 108.800 0.113 0.000 2.432 15 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 15 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 15 G C 1.895 176.821 174.900 0.043 0.000 1.135 15 G CA 0.871 46.010 45.100 0.064 0.000 0.767 15 G HN 0.304 nan 8.290 nan 0.000 0.550 16 V N 0.218 120.177 119.914 0.075 0.000 2.323 16 V HA -0.153 3.968 4.120 0.001 0.000 0.244 16 V C 2.952 179.077 176.094 0.052 0.000 1.041 16 V CA 1.659 64.005 62.300 0.077 0.000 1.025 16 V CB -0.343 31.584 31.823 0.172 0.000 0.656 16 V HN 0.294 nan 8.190 nan 0.000 0.451 17 Q N 0.273 120.111 119.800 0.063 0.000 2.096 17 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 17 Q C 2.276 178.293 176.000 0.029 0.000 0.982 17 Q CA 1.521 57.353 55.803 0.050 0.000 0.850 17 Q CB -0.349 28.425 28.738 0.061 0.000 0.901 17 Q HN 0.598 nan 8.270 nan 0.000 0.422 18 R N -0.483 120.032 120.500 0.025 0.000 2.323 18 R HA 0.050 4.390 4.340 0.001 0.000 0.198 18 R C 0.979 177.261 176.300 -0.029 0.000 0.988 18 R CA 0.534 56.636 56.100 0.004 0.000 1.041 18 R CB 0.002 30.307 30.300 0.007 0.000 0.926 18 R HN 0.373 nan 8.270 nan 0.000 0.476 19 G N 1.234 110.014 108.800 -0.032 0.000 2.198 19 G HA2 -0.245 3.716 3.960 0.001 0.000 0.257 19 G HA3 -0.245 3.716 3.960 0.001 0.000 0.257 19 G C 0.356 175.203 174.900 -0.088 0.000 1.042 19 G CA -0.124 44.944 45.100 -0.053 0.000 0.791 19 G HN 0.322 nan 8.290 nan 0.000 0.502 20 L N -0.457 120.703 121.223 -0.106 0.000 2.667 20 L HA 0.367 4.708 4.340 0.001 0.000 0.232 20 L C 2.528 179.344 176.870 -0.091 0.000 1.138 20 L CA -0.319 54.422 54.840 -0.165 0.000 0.921 20 L CB -0.119 41.786 42.059 -0.257 0.000 1.180 20 L HN 0.340 nan 8.230 nan 0.000 0.487 21 I N 0.422 120.960 120.570 -0.054 0.000 2.226 21 I HA -0.187 3.983 4.170 0.001 0.000 0.245 21 I C 2.571 178.687 176.117 -0.000 0.000 1.100 21 I CA 1.606 62.893 61.300 -0.022 0.000 1.374 21 I CB -0.568 37.399 38.000 -0.055 0.000 1.057 21 I HN 0.335 nan 8.210 nan 0.000 0.413 22 G N 0.611 109.399 108.800 -0.020 0.000 2.434 22 G HA2 -0.213 3.747 3.960 0.001 0.000 0.214 22 G HA3 -0.213 3.747 3.960 0.001 0.000 0.214 22 G C 1.256 176.169 174.900 0.021 0.000 1.202 22 G CA 0.818 45.921 45.100 0.005 0.000 0.788 22 G HN 0.260 nan 8.290 nan 0.000 0.539 23 D N 0.939 121.330 120.400 -0.016 0.000 2.177 23 D HA -0.183 4.457 4.640 0.001 0.000 0.189 23 D C 2.543 178.875 176.300 0.052 0.000 1.002 23 D CA 1.302 55.301 54.000 -0.002 0.000 0.845 23 D CB -0.406 40.330 40.800 -0.107 0.000 0.960 23 D HN 0.356 nan 8.370 nan 0.000 0.447 24 I N 0.957 121.558 120.570 0.053 0.000 2.118 24 I HA -0.290 3.880 4.170 0.001 0.000 0.241 24 I C 2.657 178.906 176.117 0.220 0.000 1.070 24 I CA 0.980 62.368 61.300 0.148 0.000 1.327 24 I CB -0.320 37.761 38.000 0.135 0.000 1.034 24 I HN 0.009 nan 8.210 nan 0.000 0.405 25 I N 0.050 120.735 120.570 0.192 0.000 2.118 25 I HA -0.337 3.834 4.170 0.001 0.000 0.241 25 I C 2.704 178.949 176.117 0.213 0.000 1.070 25 I CA 1.527 62.990 61.300 0.273 0.000 1.327 25 I CB -0.472 37.688 38.000 0.267 0.000 1.034 25 I HN 0.168 nan 8.210 nan 0.000 0.405 26 S N -0.030 115.755 115.700 0.141 0.000 2.402 26 S HA -0.248 4.223 4.470 0.001 0.000 0.233 26 S C 2.052 176.673 174.600 0.035 0.000 1.030 26 S CA 1.472 59.728 58.200 0.093 0.000 1.003 26 S CB -0.371 62.867 63.200 0.062 0.000 0.813 26 S HN 0.330 nan 8.310 nan 0.000 0.477 27 R N -0.092 120.415 120.500 0.013 0.000 2.070 27 R HA -0.092 4.249 4.340 0.001 0.000 0.233 27 R C 1.846 177.998 176.300 -0.246 0.000 1.137 27 R CA 1.756 57.784 56.100 -0.121 0.000 0.945 27 R CB -0.388 29.816 30.300 -0.161 0.000 0.845 27 R HN 0.378 nan 8.270 nan 0.000 0.430 28 F N 1.000 120.763 119.950 -0.312 0.000 2.134 28 F HA -0.111 4.416 4.527 0.001 0.000 0.299 28 F C 2.348 177.947 175.800 -0.335 0.000 1.097 28 F CA 1.535 59.217 58.000 -0.530 0.000 1.264 28 F CB -0.263 37.893 39.000 -1.406 0.000 1.001 28 F HN 0.149 nan 8.300 nan 0.000 0.479 29 E N 0.128 120.354 120.200 0.044 0.000 2.085 29 E HA -0.252 4.099 4.350 0.001 0.000 0.194 29 E C 2.256 178.913 176.600 0.095 0.000 0.994 29 E CA 1.126 57.663 56.400 0.230 0.000 0.801 29 E CB -0.188 29.678 29.700 0.276 0.000 0.743 29 E HN 0.257 nan 8.360 nan 0.000 0.453 30 K N 1.226 121.627 120.400 0.002 0.000 2.057 30 K HA -0.236 4.085 4.320 0.001 0.000 0.207 30 K C 2.134 178.649 176.600 -0.142 0.000 1.049 30 K CA 1.383 57.638 56.287 -0.053 0.000 0.931 30 K CB -0.035 32.423 32.500 -0.069 0.000 0.714 30 K HN -0.148 nan 8.250 nan 0.000 0.440 31 K N -0.481 119.768 120.400 -0.251 0.000 2.113 31 K HA -0.161 4.159 4.320 0.001 0.000 0.208 31 K C 0.980 177.304 176.600 -0.459 0.000 1.047 31 K CA 2.132 58.163 56.287 -0.427 0.000 0.928 31 K CB -0.272 31.824 32.500 -0.673 0.000 0.716 31 K HN 0.418 nan 8.250 nan 0.000 0.446 32 G N -2.075 106.533 108.800 -0.320 0.000 2.164 32 G HA2 -0.135 3.826 3.960 0.001 0.000 0.154 32 G HA3 -0.135 3.826 3.960 0.001 0.000 0.154 32 G C -0.243 174.498 174.900 -0.265 0.000 1.014 32 G CA -0.223 44.726 45.100 -0.252 0.000 0.683 32 G HN 0.110 nan 8.290 nan 0.000 0.500 33 F N 0.546 120.477 119.950 -0.033 0.000 2.380 33 F HA 0.735 5.262 4.527 0.001 0.000 0.325 33 F C 0.528 176.523 175.800 0.325 0.000 1.136 33 F CA -1.370 56.658 58.000 0.047 0.000 1.171 33 F CB 0.474 39.621 39.000 0.246 0.000 1.230 33 F HN 0.034 nan 8.300 nan 0.000 0.554 34 Y N 1.684 122.426 120.300 0.737 0.000 2.341 34 Y HA 0.410 4.961 4.550 0.001 0.000 0.337 34 Y C 0.099 176.280 175.900 0.469 0.000 1.014 34 Y CA -1.258 57.194 58.100 0.587 0.000 1.111 34 Y CB 0.773 39.325 38.460 0.152 0.000 1.194 34 Y HN 0.310 nan 8.280 nan 0.000 0.462 35 L N 4.350 125.859 121.223 0.477 0.000 2.380 35 L HA 0.271 4.611 4.340 0.001 0.000 0.273 35 L C 0.721 177.653 176.870 0.104 0.000 1.138 35 L CA -0.083 54.557 54.840 -0.333 0.000 0.832 35 L CB 0.772 42.515 42.059 -0.527 0.000 1.124 35 L HN 0.736 nan 8.230 nan 0.000 0.454 36 R N 2.525 122.927 120.500 -0.163 0.000 2.435 36 R HA 0.337 4.677 4.340 0.001 0.000 0.221 36 R C -0.019 176.159 176.300 -0.203 0.000 0.885 36 R CA 0.244 56.318 56.100 -0.044 0.000 1.018 36 R CB 1.219 31.472 30.300 -0.077 0.000 1.259 36 R HN 0.724 nan 8.270 nan 0.000 0.597 37 G N 0.932 109.488 108.800 -0.407 0.000 2.682 37 G HA2 0.494 4.455 3.960 0.001 0.000 0.300 37 G HA3 0.494 4.455 3.960 0.001 0.000 0.300 37 G C -1.501 173.193 174.900 -0.344 0.000 1.396 37 G CA -0.482 44.344 45.100 -0.456 0.000 1.104 37 G HN -0.023 nan 8.290 nan 0.000 0.587 38 M N 2.479 122.092 119.600 0.021 0.000 2.421 38 M HA 0.755 5.236 4.480 0.001 0.000 0.287 38 M C -1.837 174.601 176.300 0.229 0.000 1.183 38 M CA -0.800 54.576 55.300 0.126 0.000 0.916 38 M CB 2.470 35.038 32.600 -0.052 0.000 1.701 38 M HN 0.637 nan 8.290 nan 0.000 0.470 39 K N 2.892 123.432 120.400 0.233 0.000 2.569 39 K HA 0.400 4.720 4.320 0.001 0.000 0.259 39 K C -2.131 174.579 176.600 0.184 0.000 0.932 39 K CA -0.833 55.553 56.287 0.165 0.000 0.833 39 K CB 1.654 34.206 32.500 0.086 0.000 1.340 39 K HN 0.489 nan 8.250 nan 0.000 0.429 40 F N 5.668 125.622 119.950 0.006 0.000 2.410 40 F HA 0.560 5.088 4.527 0.001 0.000 0.348 40 F C -0.283 175.507 175.800 -0.018 0.000 1.106 40 F CA -0.284 57.714 58.000 -0.004 0.000 1.163 40 F CB 0.905 39.901 39.000 -0.006 0.000 1.129 40 F HN 0.753 nan 8.300 nan 0.000 0.516 41 M N 3.334 122.650 119.600 -0.474 0.000 2.790 41 M HA 0.421 4.901 4.480 0.001 0.000 0.272 41 M C -2.218 173.847 176.300 -0.392 0.000 1.168 41 M CA -0.849 54.207 55.300 -0.407 0.000 0.829 41 M CB 1.851 34.328 32.600 -0.204 0.000 1.675 41 M HN 0.460 nan 8.290 nan 0.000 0.505 42 N N 0.164 118.682 118.700 -0.303 0.000 2.487 42 N HA 0.691 5.431 4.740 0.001 0.000 0.292 42 N C -1.522 173.887 175.510 -0.168 0.000 1.108 42 N CA -0.617 52.302 53.050 -0.219 0.000 0.956 42 N CB 2.419 40.794 38.487 -0.186 0.000 1.176 42 N HN 0.404 nan 8.380 nan 0.000 0.484 43 V N 1.693 121.544 119.914 -0.106 0.000 2.459 43 V HA 0.226 4.346 4.120 0.001 0.000 0.295 43 V C -0.042 176.024 176.094 -0.046 0.000 1.029 43 V CA -0.592 61.659 62.300 -0.082 0.000 0.874 43 V CB 1.487 33.345 31.823 0.058 0.000 0.985 43 V HN 0.668 nan 8.190 nan 0.000 0.438 44 E N 2.753 122.922 120.200 -0.052 0.000 2.349 44 E HA 0.276 4.626 4.350 0.001 0.000 0.262 44 E C 0.958 177.584 176.600 0.043 0.000 1.088 44 E CA -0.457 55.935 56.400 -0.013 0.000 0.899 44 E CB 1.157 30.842 29.700 -0.024 0.000 1.044 44 E HN 0.524 nan 8.360 nan 0.000 0.420 45 R N 1.317 121.838 120.500 0.035 0.000 2.096 45 R HA -0.183 4.158 4.340 0.001 0.000 0.235 45 R C 2.179 178.517 176.300 0.063 0.000 1.127 45 R CA 1.880 58.009 56.100 0.049 0.000 0.968 45 R CB -0.206 30.114 30.300 0.034 0.000 0.861 45 R HN 0.508 nan 8.270 nan 0.000 0.440 46 S N -0.176 115.557 115.700 0.054 0.000 2.359 46 S HA -0.230 4.240 4.470 0.001 0.000 0.223 46 S C 1.698 176.322 174.600 0.040 0.000 1.039 46 S CA 1.594 59.821 58.200 0.046 0.000 1.042 46 S CB -0.484 62.737 63.200 0.034 0.000 0.915 46 S HN 0.491 nan 8.310 nan 0.000 0.439 47 F N 2.179 122.063 119.950 -0.110 0.000 2.075 47 F HA 0.032 4.559 4.527 0.001 0.000 0.297 47 F C 2.470 178.173 175.800 -0.161 0.000 1.113 47 F CA 1.427 59.307 58.000 -0.201 0.000 1.218 47 F CB -0.919 37.897 39.000 -0.308 0.000 0.984 47 F HN 0.292 nan 8.300 nan 0.000 0.472 48 A N -0.246 122.646 122.820 0.120 0.000 1.986 48 A HA -0.292 4.029 4.320 0.001 0.000 0.220 48 A C 2.068 179.718 177.584 0.109 0.000 1.171 48 A CA 2.135 54.245 52.037 0.120 0.000 0.640 48 A CB -0.829 18.277 19.000 0.176 0.000 0.811 48 A HN 0.661 nan 8.150 nan 0.000 0.451 49 Q N -1.021 118.828 119.800 0.081 0.000 2.137 49 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 49 Q C 2.272 178.342 176.000 0.116 0.000 0.960 49 Q CA 1.324 57.241 55.803 0.191 0.000 0.847 49 Q CB -0.141 28.717 28.738 0.199 0.000 0.915 49 Q HN 0.810 nan 8.270 nan 0.000 0.448 50 Q N -0.211 119.523 119.800 -0.111 0.000 2.119 50 Q HA -0.187 4.154 4.340 0.001 0.000 0.201 50 Q C 2.067 177.931 176.000 -0.226 0.000 0.972 50 Q CA 1.073 56.746 55.803 -0.216 0.000 0.847 50 Q CB -0.259 28.224 28.738 -0.426 0.000 0.903 50 Q HN 0.506 nan 8.270 nan 0.000 0.433 51 H N -0.328 118.472 119.070 -0.450 0.000 2.387 51 H HA -0.136 4.421 4.556 0.001 0.000 0.299 51 H C 0.443 175.659 175.328 -0.187 0.000 1.090 51 H CA 1.189 57.002 56.048 -0.390 0.000 1.332 51 H CB 0.282 29.777 29.762 -0.445 0.000 1.386 51 H HN 0.262 nan 8.280 nan 0.000 0.516 52 Y N 0.008 120.346 120.300 0.064 0.000 2.625 52 Y HA 0.337 4.887 4.550 0.001 0.000 0.285 52 Y C 1.993 178.055 175.900 0.271 0.000 1.168 52 Y CA 0.180 58.358 58.100 0.132 0.000 1.250 52 Y CB -0.140 38.451 38.460 0.218 0.000 1.130 52 Y HN 0.265 nan 8.280 nan 0.000 0.526 53 A N 0.173 123.125 122.820 0.221 0.000 1.917 53 A HA -0.218 4.103 4.320 0.001 0.000 0.219 53 A C 1.916 179.508 177.584 0.013 0.000 1.182 53 A CA 2.105 54.195 52.037 0.087 0.000 0.633 53 A CB -0.440 18.555 19.000 -0.007 0.000 0.819 53 A HN 0.434 nan 8.150 nan 0.000 0.448 54 D N -0.395 120.031 120.400 0.044 0.000 2.354 54 D HA -0.108 4.532 4.640 0.001 0.000 0.216 54 D C 0.981 177.300 176.300 0.032 0.000 0.970 54 D CA 1.001 55.018 54.000 0.027 0.000 0.905 54 D CB -0.138 40.691 40.800 0.047 0.000 0.903 54 D HN 0.527 nan 8.370 nan 0.000 0.508 55 L N 0.287 121.551 121.223 0.067 0.000 3.184 55 L HA 0.057 4.397 4.340 0.001 0.000 0.283 55 L C 2.024 178.753 176.870 -0.235 0.000 1.218 55 L CA -0.083 54.771 54.840 0.023 0.000 1.028 55 L CB 0.490 42.680 42.059 0.219 0.000 1.400 55 L HN -0.145 nan 8.230 nan 0.000 0.591 56 S N -1.139 114.208 115.700 -0.589 0.000 2.402 56 S HA -0.191 4.279 4.470 0.001 0.000 0.233 56 S C 1.101 175.234 174.600 -0.779 0.000 1.030 56 S CA 1.345 58.701 58.200 -1.407 0.000 1.003 56 S CB -0.240 62.401 63.200 -0.932 0.000 0.813 56 S HN 0.384 nan 8.310 nan 0.000 0.477 57 D N 1.966 122.112 120.400 -0.424 0.000 2.434 57 D HA 0.200 4.840 4.640 0.001 0.000 0.232 57 D C -0.243 175.902 176.300 -0.258 0.000 1.166 57 D CA 0.246 54.080 54.000 -0.278 0.000 0.830 57 D CB 0.215 40.905 40.800 -0.182 0.000 0.960 57 D HN 0.439 nan 8.370 nan 0.000 0.497 58 K N -0.062 120.122 120.400 -0.361 0.000 2.371 58 K HA 0.330 4.650 4.320 0.001 0.000 0.251 58 K C -1.980 174.334 176.600 -0.477 0.000 0.934 58 K CA -2.040 53.935 56.287 -0.518 0.000 0.798 58 K CB 1.826 33.695 32.500 -1.051 0.000 1.204 58 K HN -0.330 nan 8.250 nan 0.000 0.427 59 P HA -0.153 nan 4.420 nan 0.000 0.216 59 P C 0.834 178.119 177.300 -0.025 0.000 1.150 59 P CA 1.348 64.393 63.100 -0.092 0.000 0.843 59 P CB -0.079 31.640 31.700 0.031 0.000 0.787 60 F N -4.113 115.877 119.950 0.066 0.000 2.811 60 F HA 0.197 4.724 4.527 0.001 0.000 0.301 60 F C 1.844 177.661 175.800 0.028 0.000 1.151 60 F CA -0.451 57.569 58.000 0.032 0.000 1.412 60 F CB -1.535 37.466 39.000 0.003 0.000 1.113 60 F HN -0.194 nan 8.300 nan 0.000 0.579 61 F N 3.347 123.129 119.950 -0.279 0.000 2.065 61 F HA -0.047 4.481 4.527 0.001 0.000 0.298 61 F C -0.623 175.143 175.800 -0.057 0.000 1.112 61 F CA 1.492 59.383 58.000 -0.182 0.000 1.212 61 F CB -1.700 37.174 39.000 -0.210 0.000 0.975 61 F HN -0.082 nan 8.300 nan 0.000 0.476 62 P HA -0.132 nan 4.420 nan 0.000 0.215 62 P C 1.812 179.040 177.300 -0.120 0.000 1.157 62 P CA 2.394 65.428 63.100 -0.109 0.000 0.874 62 P CB -0.627 31.094 31.700 0.035 0.000 0.790 63 G N -0.254 108.526 108.800 -0.033 0.000 2.513 63 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 63 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 63 G C 1.355 176.240 174.900 -0.024 0.000 1.160 63 G CA 0.963 46.065 45.100 0.002 0.000 0.767 63 G HN 0.141 nan 8.290 nan 0.000 0.571 64 L N 0.333 121.474 121.223 -0.136 0.000 1.989 64 L HA -0.065 4.275 4.340 0.001 0.000 0.211 64 L C 3.168 179.971 176.870 -0.111 0.000 1.071 64 L CA 0.958 55.648 54.840 -0.251 0.000 0.749 64 L CB -1.035 40.571 42.059 -0.754 0.000 0.890 64 L HN 0.110 nan 8.230 nan 0.000 0.431 65 V N -0.614 119.160 119.914 -0.234 0.000 2.332 65 V HA -0.286 3.835 4.120 0.001 0.000 0.248 65 V C 2.529 178.641 176.094 0.030 0.000 1.055 65 V CA 1.816 64.078 62.300 -0.063 0.000 1.038 65 V CB -0.484 31.181 31.823 -0.264 0.000 0.651 65 V HN 0.442 nan 8.190 nan 0.000 0.450 66 E N -1.104 119.101 120.200 0.009 0.000 2.409 66 E HA -0.194 4.157 4.350 0.001 0.000 0.198 66 E C 1.784 178.446 176.600 0.102 0.000 1.024 66 E CA 0.884 57.313 56.400 0.049 0.000 0.861 66 E CB -0.266 29.462 29.700 0.046 0.000 0.788 66 E HN 0.764 nan 8.360 nan 0.000 0.521 67 Y N -0.609 119.710 120.300 0.032 0.000 2.476 67 Y HA 0.084 4.634 4.550 0.001 0.000 0.283 67 Y C 1.209 177.167 175.900 0.097 0.000 1.109 67 Y CA 0.418 58.553 58.100 0.058 0.000 1.246 67 Y CB 0.412 38.902 38.460 0.050 0.000 1.068 67 Y HN 0.052 nan 8.280 nan 0.000 0.552 68 I N 0.379 120.980 120.570 0.052 0.000 3.428 68 I HA -0.059 4.111 4.170 0.001 0.000 0.286 68 I C 1.376 177.479 176.117 -0.025 0.000 1.287 68 I CA 0.955 62.278 61.300 0.038 0.000 1.396 68 I CB -1.027 37.135 38.000 0.270 0.000 1.062 68 I HN 0.354 nan 8.210 nan 0.000 0.471 69 I N 0.629 121.174 120.570 -0.041 0.000 3.941 69 I HA -0.058 4.113 4.170 0.001 0.000 0.321 69 I C 2.304 178.370 176.117 -0.084 0.000 1.284 69 I CA 0.387 61.662 61.300 -0.041 0.000 1.226 69 I CB 0.031 38.028 38.000 -0.005 0.000 1.045 69 I HN 0.107 nan 8.210 nan 0.000 0.420 70 S N 0.498 116.111 115.700 -0.146 0.000 2.423 70 S HA 0.094 4.565 4.470 0.001 0.000 0.231 70 S C 1.064 175.589 174.600 -0.125 0.000 1.014 70 S CA 0.576 58.694 58.200 -0.135 0.000 0.965 70 S CB -0.252 62.838 63.200 -0.184 0.000 0.785 70 S HN 0.403 nan 8.310 nan 0.000 0.495 71 G N 1.145 109.851 108.800 -0.157 0.000 2.673 71 G HA2 0.561 4.522 3.960 0.001 0.000 0.292 71 G HA3 0.561 4.522 3.960 0.001 0.000 0.292 71 G C -3.475 171.354 174.900 -0.118 0.000 1.450 71 G CA -1.457 43.579 45.100 -0.108 0.000 0.837 71 G HN 0.033 nan 8.290 nan 0.000 0.505 72 P HA 0.328 nan 4.420 nan 0.000 0.268 72 P C 0.284 177.526 177.300 -0.097 0.000 1.208 72 P CA 0.074 63.014 63.100 -0.267 0.000 0.777 72 P CB 1.512 32.822 31.700 -0.650 0.000 0.875 73 V N 0.017 119.874 119.914 -0.096 0.000 3.182 73 V HA 0.676 4.797 4.120 0.001 0.000 0.311 73 V C -0.593 175.568 176.094 0.111 0.000 1.221 73 V CA -0.946 61.374 62.300 0.034 0.000 1.060 73 V CB 1.932 33.760 31.823 0.008 0.000 1.164 73 V HN 0.239 nan 8.190 nan 0.000 0.466 74 V N 1.599 121.575 119.914 0.103 0.000 2.340 74 V HA 0.749 4.869 4.120 0.001 0.000 0.277 74 V C 0.473 176.567 176.094 0.001 0.000 1.017 74 V CA 0.010 62.390 62.300 0.133 0.000 0.820 74 V CB 0.707 32.618 31.823 0.148 0.000 1.028 74 V HN 1.326 nan 8.190 nan 0.000 0.436 75 A N 6.952 129.787 122.820 0.024 0.000 2.366 75 A HA 0.892 5.212 4.320 0.001 0.000 0.272 75 A C -0.242 177.441 177.584 0.164 0.000 1.135 75 A CA -0.002 52.040 52.037 0.009 0.000 0.804 75 A CB 0.411 19.538 19.000 0.212 0.000 1.064 75 A HN 0.803 nan 8.150 nan 0.000 0.499 76 M N 1.972 121.530 119.600 -0.070 0.000 2.484 76 M HA 0.432 4.913 4.480 0.001 0.000 0.289 76 M C -1.423 174.725 176.300 -0.252 0.000 1.206 76 M CA -0.591 54.619 55.300 -0.150 0.000 0.892 76 M CB 2.616 35.106 32.600 -0.183 0.000 1.712 76 M HN 0.276 nan 8.290 nan 0.000 0.462 77 V N 1.252 120.889 119.914 -0.463 0.000 2.407 77 V HA 0.476 4.597 4.120 0.001 0.000 0.291 77 V C -1.574 174.256 176.094 -0.440 0.000 1.018 77 V CA -0.456 61.641 62.300 -0.339 0.000 0.842 77 V CB 1.250 32.816 31.823 -0.428 0.000 0.996 77 V HN 0.795 nan 8.190 nan 0.000 0.426 78 W N 2.285 123.488 121.300 -0.161 0.000 2.627 78 W HA 0.676 5.336 4.660 0.001 0.000 0.339 78 W C 0.118 176.563 176.519 -0.123 0.000 1.058 78 W CA -0.405 56.870 57.345 -0.116 0.000 1.223 78 W CB 1.573 30.905 29.460 -0.213 0.000 1.389 78 W HN 0.519 nan 8.180 nan 0.000 0.541 79 E N 1.827 122.157 120.200 0.217 0.000 2.234 79 E HA 0.709 5.059 4.350 0.001 0.000 0.266 79 E C -0.359 176.323 176.600 0.136 0.000 0.877 79 E CA -0.578 55.889 56.400 0.111 0.000 0.758 79 E CB 1.617 31.402 29.700 0.142 0.000 1.170 79 E HN 0.653 nan 8.360 nan 0.000 0.415 80 G N 2.951 111.777 108.800 0.043 0.000 2.368 80 G HA2 0.087 4.047 3.960 0.001 0.000 0.293 80 G HA3 0.087 4.047 3.960 0.001 0.000 0.293 80 G C -1.490 173.568 174.900 0.264 0.000 1.467 80 G CA -0.976 44.307 45.100 0.306 0.000 0.804 80 G HN 0.436 nan 8.290 nan 0.000 0.535 81 K N 0.448 121.109 120.400 0.434 0.000 2.436 81 K HA 0.230 4.551 4.320 0.001 0.000 0.282 81 K C 0.308 177.064 176.600 0.261 0.000 1.044 81 K CA 1.026 57.492 56.287 0.298 0.000 1.028 81 K CB 0.155 32.849 32.500 0.322 0.000 0.919 81 K HN 0.643 nan 8.250 nan 0.000 0.474 82 D N 2.422 122.908 120.400 0.143 0.000 2.870 82 D HA -0.158 4.482 4.640 0.001 0.000 0.228 82 D C 0.745 177.095 176.300 0.082 0.000 1.147 82 D CA 0.962 55.028 54.000 0.110 0.000 0.757 82 D CB -0.817 40.057 40.800 0.124 0.000 1.091 82 D HN 0.378 nan 8.370 nan 0.000 0.429 83 V N -2.224 117.637 119.914 -0.089 0.000 2.287 83 V HA -0.308 3.812 4.120 0.001 0.000 0.248 83 V C 2.564 178.590 176.094 -0.113 0.000 1.053 83 V CA 1.790 63.853 62.300 -0.394 0.000 1.027 83 V CB -1.066 30.403 31.823 -0.591 0.000 0.646 83 V HN 0.281 nan 8.190 nan 0.000 0.447 84 V N 1.036 120.925 119.914 -0.043 0.000 2.231 84 V HA -0.294 3.826 4.120 0.001 0.000 0.248 84 V C 2.938 179.050 176.094 0.030 0.000 1.054 84 V CA 2.621 64.928 62.300 0.012 0.000 1.015 84 V CB -1.436 30.405 31.823 0.030 0.000 0.638 84 V HN 0.606 nan 8.190 nan 0.000 0.444 85 A N 0.509 123.350 122.820 0.035 0.000 1.930 85 A HA -0.182 4.138 4.320 0.001 0.000 0.217 85 A C 2.438 180.048 177.584 0.044 0.000 1.175 85 A CA 2.331 54.390 52.037 0.036 0.000 0.627 85 A CB -0.904 18.117 19.000 0.036 0.000 0.815 85 A HN 0.659 nan 8.150 nan 0.000 0.443 86 T N -3.258 111.342 114.554 0.076 0.000 3.023 86 T HA 0.134 4.485 4.350 0.001 0.000 0.266 86 T C 1.809 176.564 174.700 0.090 0.000 1.093 86 T CA 1.262 63.417 62.100 0.091 0.000 1.129 86 T CB -0.425 68.546 68.868 0.171 0.000 0.899 86 T HN 0.342 nan 8.240 nan 0.000 0.491 87 G N 1.447 110.313 108.800 0.110 0.000 2.408 87 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 87 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 87 G C 1.932 176.881 174.900 0.081 0.000 1.150 87 G CA 0.028 45.224 45.100 0.159 0.000 0.776 87 G HN 0.283 nan 8.290 nan 0.000 0.542 88 R N 0.341 120.863 120.500 0.036 0.000 2.066 88 R HA 0.100 4.440 4.340 0.001 0.000 0.232 88 R C 2.647 178.939 176.300 -0.014 0.000 1.131 88 R CA 0.820 56.918 56.100 -0.003 0.000 0.955 88 R CB -0.692 29.603 30.300 -0.008 0.000 0.851 88 R HN 0.315 nan 8.270 nan 0.000 0.432 89 R N -0.013 120.481 120.500 -0.010 0.000 2.120 89 R HA 0.006 4.347 4.340 0.001 0.000 0.234 89 R C 2.361 178.633 176.300 -0.047 0.000 1.123 89 R CA 1.084 57.167 56.100 -0.029 0.000 0.975 89 R CB -0.256 30.029 30.300 -0.025 0.000 0.866 89 R HN 0.203 nan 8.270 nan 0.000 0.446 90 I N 0.385 120.922 120.570 -0.055 0.000 2.252 90 I HA -0.265 3.905 4.170 0.001 0.000 0.245 90 I C 2.125 178.204 176.117 -0.063 0.000 1.102 90 I CA 1.244 62.479 61.300 -0.109 0.000 1.385 90 I CB -0.132 37.727 38.000 -0.234 0.000 1.064 90 I HN 0.130 nan 8.210 nan 0.000 0.414 91 I N 0.310 120.874 120.570 -0.010 0.000 2.226 91 I HA -0.076 4.094 4.170 0.001 0.000 0.245 91 I C 1.220 177.334 176.117 -0.005 0.000 1.100 91 I CA 0.899 62.211 61.300 0.020 0.000 1.374 91 I CB -0.788 37.226 38.000 0.022 0.000 1.057 91 I HN 0.437 nan 8.210 nan 0.000 0.413 92 G N 0.163 108.946 108.800 -0.029 0.000 2.663 92 G HA2 0.067 4.028 3.960 0.001 0.000 0.686 92 G HA3 0.067 4.028 3.960 0.001 0.000 0.686 92 G C -0.204 174.666 174.900 -0.051 0.000 1.288 92 G CA -0.696 44.379 45.100 -0.041 0.000 0.836 92 G HN 0.558 nan 8.290 nan 0.000 0.584 93 A N -0.145 122.633 122.820 -0.070 0.000 2.536 93 A HA 0.532 4.852 4.320 0.001 0.000 0.234 93 A C 1.905 179.432 177.584 -0.095 0.000 1.076 93 A CA 1.680 53.660 52.037 -0.095 0.000 0.769 93 A CB -0.145 18.773 19.000 -0.136 0.000 1.020 93 A HN 1.821 nan 8.150 nan 0.000 0.508 94 T N 1.106 115.598 114.554 -0.102 0.000 2.720 94 T HA -0.094 4.256 4.350 0.001 0.000 0.268 94 T C 0.920 175.548 174.700 -0.120 0.000 1.037 94 T CA 1.544 63.598 62.100 -0.077 0.000 1.144 94 T CB -0.179 68.646 68.868 -0.072 0.000 0.864 94 T HN 0.627 nan 8.240 nan 0.000 0.444 95 R N 1.583 121.926 120.500 -0.261 0.000 2.216 95 R HA 0.182 4.522 4.340 0.001 0.000 0.332 95 R C -1.986 174.097 176.300 -0.361 0.000 1.056 95 R CA -1.751 54.073 56.100 -0.459 0.000 0.901 95 R CB 0.723 30.394 30.300 -1.048 0.000 1.039 95 R HN 0.143 nan 8.270 nan 0.000 0.456 96 P HA -0.205 nan 4.420 nan 0.000 0.217 96 P C 0.617 177.975 177.300 0.096 0.000 1.151 96 P CA 1.227 64.365 63.100 0.063 0.000 0.849 96 P CB 0.038 31.853 31.700 0.191 0.000 0.787 97 W N -0.769 120.526 121.300 -0.008 0.000 3.077 97 W HA 0.183 4.844 4.660 0.001 0.000 0.245 97 W C 0.691 177.202 176.519 -0.014 0.000 1.316 97 W CA 0.500 57.838 57.345 -0.011 0.000 1.537 97 W CB -1.339 28.115 29.460 -0.010 0.000 1.131 97 W HN 0.161 nan 8.180 nan 0.000 0.695 98 E N -0.113 119.964 120.200 -0.206 0.000 2.601 98 E HA 0.290 4.641 4.350 0.001 0.000 0.219 98 E C 0.816 177.340 176.600 -0.128 0.000 0.964 98 E CA -0.178 56.103 56.400 -0.199 0.000 1.050 98 E CB 0.687 30.163 29.700 -0.375 0.000 1.068 98 E HN 0.032 nan 8.360 nan 0.000 0.496 99 A N 1.166 123.926 122.820 -0.100 0.000 2.386 99 A HA 0.613 4.933 4.320 0.001 0.000 0.248 99 A C 0.252 177.805 177.584 -0.051 0.000 1.082 99 A CA -0.022 51.971 52.037 -0.072 0.000 0.789 99 A CB 0.426 19.393 19.000 -0.055 0.000 1.025 99 A HN 0.206 nan 8.150 nan 0.000 0.490 100 A N 2.801 125.589 122.820 -0.054 0.000 2.354 100 A HA 0.626 4.946 4.320 0.001 0.000 0.269 100 A C -2.437 175.113 177.584 -0.057 0.000 1.109 100 A CA -1.518 50.490 52.037 -0.049 0.000 0.800 100 A CB -0.363 18.607 19.000 -0.050 0.000 1.045 100 A HN 0.615 nan 8.150 nan 0.000 0.489 101 P HA 0.284 nan 4.420 nan 0.000 0.267 101 P C 1.123 178.374 177.300 -0.082 0.000 1.200 101 P CA 1.802 64.861 63.100 -0.068 0.000 0.772 101 P CB 0.757 32.423 31.700 -0.055 0.000 0.855 102 G N 1.055 109.790 108.800 -0.108 0.000 2.308 102 G HA2 -0.222 3.738 3.960 0.001 0.000 0.221 102 G HA3 -0.222 3.738 3.960 0.001 0.000 0.221 102 G C 0.374 175.198 174.900 -0.126 0.000 1.032 102 G CA 0.223 45.254 45.100 -0.115 0.000 0.623 102 G HN 0.827 nan 8.290 nan 0.000 0.506 103 T N -0.042 114.447 114.554 -0.109 0.000 2.898 103 T HA 0.625 4.975 4.350 0.001 0.000 0.301 103 T C 1.811 176.454 174.700 -0.096 0.000 1.049 103 T CA 0.031 62.075 62.100 -0.092 0.000 1.095 103 T CB 1.273 70.101 68.868 -0.067 0.000 0.976 103 T HN 0.379 nan 8.240 nan 0.000 0.539 104 I N 0.973 121.521 120.570 -0.037 0.000 2.194 104 I HA -0.210 3.961 4.170 0.001 0.000 0.246 104 I C 3.007 179.174 176.117 0.085 0.000 1.093 104 I CA 1.522 62.860 61.300 0.065 0.000 1.355 104 I CB -0.380 37.715 38.000 0.158 0.000 1.046 104 I HN 0.703 nan 8.210 nan 0.000 0.413 105 R N 0.491 121.021 120.500 0.050 0.000 2.119 105 R HA 0.002 4.342 4.340 0.001 0.000 0.222 105 R C 2.449 178.761 176.300 0.020 0.000 1.088 105 R CA 1.118 57.255 56.100 0.062 0.000 0.984 105 R CB -0.295 30.029 30.300 0.041 0.000 0.884 105 R HN 0.337 nan 8.270 nan 0.000 0.447 106 A N 1.213 124.013 122.820 -0.034 0.000 1.969 106 A HA -0.144 4.176 4.320 0.001 0.000 0.218 106 A C 1.082 178.610 177.584 -0.093 0.000 1.169 106 A CA 1.586 53.594 52.037 -0.048 0.000 0.635 106 A CB -0.042 18.920 19.000 -0.064 0.000 0.810 106 A HN 0.155 nan 8.150 nan 0.000 0.445 107 D N -2.782 117.488 120.400 -0.216 0.000 2.389 107 D HA 0.136 4.776 4.640 0.001 0.000 0.206 107 D C 0.498 176.562 176.300 -0.394 0.000 1.055 107 D CA 0.597 54.363 54.000 -0.390 0.000 0.856 107 D CB 0.040 40.436 40.800 -0.673 0.000 0.957 107 D HN 0.704 nan 8.370 nan 0.000 0.509 108 Y N -0.137 120.179 120.300 0.027 0.000 2.499 108 Y HA 0.467 5.017 4.550 0.001 0.000 0.253 108 Y C 0.757 176.685 175.900 0.047 0.000 1.105 108 Y CA -0.565 57.556 58.100 0.035 0.000 1.240 108 Y CB 1.147 39.628 38.460 0.036 0.000 1.289 108 Y HN -0.152 nan 8.280 nan 0.000 0.534 109 A N -0.135 122.794 122.820 0.182 0.000 2.386 109 A HA 0.671 4.992 4.320 0.001 0.000 0.308 109 A C 0.061 177.722 177.584 0.127 0.000 1.128 109 A CA -0.332 51.792 52.037 0.145 0.000 0.789 109 A CB 1.431 20.512 19.000 0.135 0.000 1.325 109 A HN -0.043 nan 8.150 nan 0.000 0.437 110 V N -0.227 119.761 119.914 0.123 0.000 2.996 110 V HA 0.189 4.309 4.120 0.001 0.000 0.235 110 V C 0.629 176.827 176.094 0.172 0.000 1.205 110 V CA 0.837 63.211 62.300 0.124 0.000 1.225 110 V CB -0.105 31.761 31.823 0.072 0.000 0.995 110 V HN 0.819 nan 8.190 nan 0.000 0.484 111 E N -0.343 119.939 120.200 0.137 0.000 2.281 111 E HA 0.389 4.739 4.350 0.001 0.000 0.262 111 E C 0.497 177.173 176.600 0.128 0.000 0.933 111 E CA -0.421 56.073 56.400 0.156 0.000 0.809 111 E CB 2.755 32.500 29.700 0.075 0.000 1.242 111 E HN -0.115 nan 8.360 nan 0.000 0.418 112 V N 1.110 121.102 119.914 0.129 0.000 2.427 112 V HA -0.157 3.963 4.120 0.001 0.000 0.248 112 V C 2.000 178.086 176.094 -0.014 0.000 1.051 112 V CA 2.391 64.721 62.300 0.051 0.000 1.048 112 V CB -0.627 31.212 31.823 0.027 0.000 0.666 112 V HN 0.941 nan 8.190 nan 0.000 0.456 113 G N 0.124 108.892 108.800 -0.053 0.000 2.470 113 G HA2 -0.156 3.804 3.960 0.001 0.000 0.220 113 G HA3 -0.156 3.804 3.960 0.001 0.000 0.220 113 G C 1.064 175.800 174.900 -0.272 0.000 1.121 113 G CA 0.262 45.254 45.100 -0.181 0.000 0.766 113 G HN 0.387 nan 8.290 nan 0.000 0.553 114 R N 0.865 121.304 120.500 -0.102 0.000 2.835 114 R HA 0.133 4.474 4.340 0.001 0.000 0.290 114 R C -0.188 176.147 176.300 0.058 0.000 1.410 114 R CA -0.461 55.623 56.100 -0.028 0.000 1.590 114 R CB -0.035 30.279 30.300 0.023 0.000 1.288 114 R HN 0.408 nan 8.270 nan 0.000 0.637 115 N N -0.054 118.688 118.700 0.071 0.000 2.327 115 N HA -0.001 4.740 4.740 0.001 0.000 0.231 115 N C 0.893 176.485 175.510 0.136 0.000 1.130 115 N CA -0.342 52.771 53.050 0.105 0.000 0.845 115 N CB 0.059 38.601 38.487 0.092 0.000 1.073 115 N HN 0.011 nan 8.380 nan 0.000 0.496 116 V N -0.953 119.050 119.914 0.148 0.000 0.474 116 V HA -0.360 3.760 4.120 0.001 0.000 0.092 116 V C 0.732 176.916 176.094 0.150 0.000 2.443 116 V CA 2.406 64.795 62.300 0.148 0.000 3.665 116 V CB -1.434 30.471 31.823 0.137 0.000 0.947 116 V HN 0.672 nan 8.190 nan 0.000 0.992 117 I N -2.141 118.523 120.570 0.155 0.000 3.174 117 I HA 0.787 4.957 4.170 0.001 0.000 0.313 117 I C -0.803 175.430 176.117 0.193 0.000 1.155 117 I CA -0.915 60.472 61.300 0.145 0.000 0.977 117 I CB 2.542 40.615 38.000 0.121 0.000 1.248 117 I HN 0.383 nan 8.210 nan 0.000 0.453 118 H N 1.932 121.033 119.070 0.052 0.000 3.026 118 H HA 0.657 5.213 4.556 0.001 0.000 0.352 118 H C -0.957 174.387 175.328 0.026 0.000 1.090 118 H CA -0.124 55.972 56.048 0.080 0.000 1.268 118 H CB 1.958 31.815 29.762 0.157 0.000 1.816 118 H HN 0.794 nan 8.280 nan 0.000 0.518 119 G N 1.523 110.238 108.800 -0.142 0.000 2.537 119 G HA2 0.439 4.400 3.960 0.001 0.000 0.308 119 G HA3 0.439 4.400 3.960 0.001 0.000 0.308 119 G C -0.878 174.072 174.900 0.084 0.000 1.237 119 G CA -0.865 44.228 45.100 -0.011 0.000 0.968 119 G HN 0.614 nan 8.290 nan 0.000 0.481 120 S N 0.050 115.851 115.700 0.168 0.000 2.560 120 S HA 0.121 4.592 4.470 0.001 0.000 0.284 120 S C 0.931 175.600 174.600 0.116 0.000 1.327 120 S CA 0.225 58.547 58.200 0.204 0.000 1.055 120 S CB 1.303 64.627 63.200 0.206 0.000 0.868 120 S HN 0.782 nan 8.310 nan 0.000 0.506 121 D N 0.050 120.524 120.400 0.123 0.000 2.354 121 D HA 0.043 4.684 4.640 0.001 0.000 0.209 121 D C 0.505 176.845 176.300 0.067 0.000 1.015 121 D CA 0.112 54.160 54.000 0.080 0.000 0.867 121 D CB 0.001 40.858 40.800 0.095 0.000 0.933 121 D HN 0.430 nan 8.370 nan 0.000 0.520 122 S N -1.091 114.654 115.700 0.076 0.000 2.625 122 S HA 0.372 4.842 4.470 0.001 0.000 0.271 122 S C 0.816 175.455 174.600 0.064 0.000 1.161 122 S CA -0.308 57.929 58.200 0.061 0.000 0.820 122 S CB 1.416 64.650 63.200 0.057 0.000 1.137 122 S HN 0.137 nan 8.310 nan 0.000 0.470 123 V N -1.498 118.448 119.914 0.052 0.000 2.667 123 V HA -0.002 4.119 4.120 0.001 0.000 0.252 123 V C 1.433 177.560 176.094 0.056 0.000 1.065 123 V CA 1.904 64.235 62.300 0.052 0.000 1.083 123 V CB -1.015 30.833 31.823 0.041 0.000 0.692 123 V HN 0.796 nan 8.190 nan 0.000 0.468 124 D N 1.222 121.652 120.400 0.051 0.000 2.117 124 D HA -0.109 4.532 4.640 0.001 0.000 0.198 124 D C 1.992 178.328 176.300 0.060 0.000 0.982 124 D CA 1.515 55.544 54.000 0.048 0.000 0.828 124 D CB -0.357 40.467 40.800 0.040 0.000 0.967 124 D HN 0.451 nan 8.370 nan 0.000 0.464 125 N N 0.339 119.082 118.700 0.071 0.000 2.396 125 N HA -0.049 4.691 4.740 0.001 0.000 0.180 125 N C 1.779 177.360 175.510 0.118 0.000 1.028 125 N CA 0.823 53.926 53.050 0.089 0.000 0.893 125 N CB -0.285 38.262 38.487 0.100 0.000 0.967 125 N HN 0.209 nan 8.380 nan 0.000 0.440 126 G N 1.210 110.080 108.800 0.118 0.000 2.404 126 G HA2 -0.198 3.763 3.960 0.001 0.000 0.214 126 G HA3 -0.198 3.763 3.960 0.001 0.000 0.214 126 G C 1.522 176.503 174.900 0.135 0.000 1.189 126 G CA 0.468 45.657 45.100 0.148 0.000 0.789 126 G HN 0.264 nan 8.290 nan 0.000 0.533 127 K N 0.652 121.110 120.400 0.096 0.000 2.074 127 K HA -0.141 4.180 4.320 0.001 0.000 0.209 127 K C 2.548 179.200 176.600 0.087 0.000 1.048 127 K CA 1.517 57.854 56.287 0.083 0.000 0.926 127 K CB -0.147 32.388 32.500 0.059 0.000 0.713 127 K HN 0.256 nan 8.250 nan 0.000 0.444 128 K N 0.984 121.430 120.400 0.078 0.000 2.025 128 K HA -0.151 4.169 4.320 0.001 0.000 0.207 128 K C 2.029 178.677 176.600 0.080 0.000 1.049 128 K CA 1.563 57.888 56.287 0.062 0.000 0.933 128 K CB -0.058 32.469 32.500 0.044 0.000 0.714 128 K HN 0.236 nan 8.250 nan 0.000 0.438 129 E N 0.771 121.038 120.200 0.112 0.000 2.204 129 E HA -0.108 4.243 4.350 0.001 0.000 0.194 129 E C 1.996 178.685 176.600 0.148 0.000 0.989 129 E CA 0.727 57.200 56.400 0.122 0.000 0.824 129 E CB -0.066 29.683 29.700 0.082 0.000 0.756 129 E HN 0.303 nan 8.360 nan 0.000 0.477 130 I N 1.050 121.730 120.570 0.184 0.000 2.286 130 I HA -0.187 3.984 4.170 0.001 0.000 0.245 130 I C 2.419 178.698 176.117 0.271 0.000 1.104 130 I CA 0.838 62.293 61.300 0.257 0.000 1.397 130 I CB -0.201 37.906 38.000 0.178 0.000 1.072 130 I HN 0.071 nan 8.210 nan 0.000 0.417 131 A N 0.242 123.164 122.820 0.171 0.000 2.119 131 A HA -0.033 4.288 4.320 0.001 0.000 0.216 131 A C 2.280 179.932 177.584 0.114 0.000 1.152 131 A CA 0.710 52.829 52.037 0.138 0.000 0.708 131 A CB -0.362 18.686 19.000 0.081 0.000 0.805 131 A HN 0.412 nan 8.150 nan 0.000 0.460 132 L N -2.223 119.055 121.223 0.092 0.000 2.127 132 L HA -0.049 4.291 4.340 0.001 0.000 0.203 132 L C 2.267 179.139 176.870 0.004 0.000 1.080 132 L CA 1.049 55.869 54.840 -0.034 0.000 0.768 132 L CB -0.154 41.793 42.059 -0.188 0.000 0.924 132 L HN 0.619 nan 8.230 nan 0.000 0.444 133 W N -0.943 120.402 121.300 0.074 0.000 2.523 133 W HA -0.031 4.629 4.660 0.001 0.000 0.278 133 W C 0.754 177.150 176.519 -0.205 0.000 1.236 133 W CA 0.157 57.511 57.345 0.015 0.000 1.306 133 W CB 0.049 29.456 29.460 -0.088 0.000 1.101 133 W HN -0.034 nan 8.180 nan 0.000 0.577 134 F N 1.383 121.473 119.950 0.234 0.000 2.664 134 F HA 0.291 4.819 4.527 0.001 0.000 0.322 134 F C -1.346 174.506 175.800 0.087 0.000 1.324 134 F CA -2.389 55.699 58.000 0.146 0.000 1.154 134 F CB 0.104 39.193 39.000 0.149 0.000 1.236 134 F HN -0.246 nan 8.300 nan 0.000 0.532 135 P HA -0.235 nan 4.420 nan 0.000 0.219 135 P C 1.185 178.543 177.300 0.096 0.000 1.146 135 P CA 1.452 64.611 63.100 0.099 0.000 0.808 135 P CB 0.234 31.960 31.700 0.044 0.000 0.779 136 E N 1.067 121.328 120.200 0.102 0.000 2.526 136 E HA 0.081 4.431 4.350 0.001 0.000 0.198 136 E C 0.940 177.613 176.600 0.122 0.000 1.091 136 E CA 0.791 57.245 56.400 0.091 0.000 0.880 136 E CB -1.047 28.693 29.700 0.067 0.000 0.873 136 E HN 0.242 nan 8.360 nan 0.000 0.527 137 G N 0.112 109.008 108.800 0.161 0.000 2.757 137 G HA2 -0.161 3.800 3.960 0.001 0.000 0.638 137 G HA3 -0.161 3.800 3.960 0.001 0.000 0.638 137 G C -0.797 174.187 174.900 0.140 0.000 1.344 137 G CA -0.235 44.944 45.100 0.131 0.000 0.855 137 G HN 0.214 nan 8.290 nan 0.000 0.537 138 L N -0.150 121.112 121.223 0.064 0.000 2.319 138 L HA 0.798 5.138 4.340 0.001 0.000 0.267 138 L C 0.869 177.763 176.870 0.040 0.000 1.011 138 L CA -0.811 54.035 54.840 0.010 0.000 0.818 138 L CB 2.105 44.130 42.059 -0.058 0.000 1.316 138 L HN 1.251 nan 8.230 nan 0.000 0.432 139 A N 1.660 124.507 122.820 0.047 0.000 2.309 139 A HA 0.466 4.786 4.320 0.001 0.000 0.290 139 A C -0.143 177.559 177.584 0.198 0.000 1.206 139 A CA -0.517 51.575 52.037 0.092 0.000 0.850 139 A CB 0.059 19.092 19.000 0.054 0.000 1.118 139 A HN 0.640 nan 8.150 nan 0.000 0.523 140 E N 3.208 123.508 120.200 0.166 0.000 2.283 140 E HA 0.584 4.934 4.350 0.001 0.000 0.271 140 E C -0.520 176.254 176.600 0.290 0.000 1.031 140 E CA -0.460 56.032 56.400 0.153 0.000 0.868 140 E CB 1.348 31.069 29.700 0.034 0.000 1.094 140 E HN 0.888 nan 8.360 nan 0.000 0.401 141 W N 0.444 121.696 121.300 -0.080 0.000 3.338 141 W HA 0.417 5.078 4.660 0.001 0.000 0.299 141 W C -1.676 174.755 176.519 -0.147 0.000 1.226 141 W CA -0.866 56.425 57.345 -0.090 0.000 1.183 141 W CB 0.434 29.850 29.460 -0.073 0.000 1.360 141 W HN 0.653 nan 8.180 nan 0.000 0.569 142 R N 2.381 122.765 120.500 -0.194 0.000 2.393 142 R HA 0.459 4.799 4.340 0.001 0.000 0.315 142 R C -0.254 175.894 176.300 -0.252 0.000 0.952 142 R CA -0.347 55.486 56.100 -0.446 0.000 0.842 142 R CB 1.973 32.097 30.300 -0.293 0.000 1.163 142 R HN 0.526 nan 8.270 nan 0.000 0.450 143 S N 2.758 118.143 115.700 -0.526 0.000 2.549 143 S HA 0.011 4.482 4.470 0.001 0.000 0.283 143 S C 0.665 175.321 174.600 0.093 0.000 1.320 143 S CA -0.250 57.918 58.200 -0.054 0.000 1.058 143 S CB 0.616 63.769 63.200 -0.079 0.000 0.882 143 S HN 0.743 nan 8.310 nan 0.000 0.498 144 N N 3.487 122.296 118.700 0.181 0.000 2.453 144 N HA 0.068 4.808 4.740 0.001 0.000 0.183 144 N C 0.968 176.632 175.510 0.257 0.000 1.041 144 N CA 0.724 53.882 53.050 0.181 0.000 0.900 144 N CB -0.200 38.386 38.487 0.165 0.000 0.961 144 N HN 0.612 nan 8.380 nan 0.000 0.443 145 L N -0.151 121.250 121.223 0.296 0.000 2.627 145 L HA 0.016 4.356 4.340 0.001 0.000 0.232 145 L C 1.897 179.003 176.870 0.394 0.000 1.150 145 L CA 0.082 55.146 54.840 0.373 0.000 0.917 145 L CB -0.363 41.888 42.059 0.319 0.000 1.104 145 L HN 0.401 nan 8.230 nan 0.000 0.445 146 H N 2.453 121.677 119.070 0.257 0.000 2.290 146 H HA -0.100 4.457 4.556 0.001 0.000 0.298 146 H C -0.700 174.765 175.328 0.228 0.000 1.087 146 H CA 1.816 58.046 56.048 0.303 0.000 1.291 146 H CB -0.623 29.226 29.762 0.146 0.000 1.369 146 H HN 0.195 nan 8.280 nan 0.000 0.492 147 P HA -0.125 nan 4.420 nan 0.000 0.236 147 P C 0.330 177.410 177.300 -0.365 0.000 1.172 147 P CA 1.070 64.080 63.100 -0.150 0.000 0.759 147 P CB -0.838 30.706 31.700 -0.259 0.000 0.843 148 W N -1.042 120.278 121.300 0.033 0.000 3.008 148 W HA 0.388 5.049 4.660 0.001 0.000 0.355 148 W C 1.733 178.206 176.519 -0.078 0.000 1.095 148 W CA -0.264 57.076 57.345 -0.009 0.000 1.738 148 W CB 0.098 29.566 29.460 0.013 0.000 1.091 148 W HN -0.176 nan 8.180 nan 0.000 0.574 149 I N -2.352 118.228 120.570 0.017 0.000 4.244 149 I HA 0.133 4.303 4.170 0.001 0.000 0.318 149 I C 0.137 175.905 176.117 -0.583 0.000 1.282 149 I CA 0.174 61.320 61.300 -0.257 0.000 1.276 149 I CB 0.371 38.210 38.000 -0.269 0.000 1.183 149 I HN -0.213 nan 8.210 nan 0.000 0.431 150 Y N 0.284 120.456 120.300 -0.214 0.000 2.876 150 Y HA 0.442 4.992 4.550 0.001 0.000 0.318 150 Y C 0.522 176.338 175.900 -0.139 0.000 1.275 150 Y CA -1.032 56.943 58.100 -0.208 0.000 1.144 150 Y CB 0.425 38.669 38.460 -0.360 0.000 1.376 150 Y HN -0.162 nan 8.280 nan 0.000 0.589 151 E N 0.000 120.282 120.200 0.137 0.000 2.725 151 E HA 0.000 4.351 4.350 0.001 0.000 0.291 151 E CA 0.000 56.431 56.400 0.052 0.000 0.976 151 E CB 0.000 29.710 29.700 0.017 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440