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_J 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 0.000 176.298 176.300 -0.004 0.000 0.893 3 R CA 0.000 56.102 56.100 0.003 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 M N 1.898 121.483 119.600 -0.026 0.000 3.347 4 M HA 0.306 4.786 4.480 -0.000 0.000 0.260 4 M C -0.143 176.151 176.300 -0.009 0.000 1.362 4 M CA -0.236 55.045 55.300 -0.032 0.000 1.497 4 M CB 0.130 32.701 32.600 -0.048 0.000 1.080 4 M HN 0.371 nan 8.290 nan 0.000 0.592 5 E N 1.918 122.117 120.200 -0.001 0.000 2.397 5 E HA 0.306 4.656 4.350 -0.000 0.000 0.254 5 E C -1.033 175.560 176.600 -0.013 0.000 1.231 5 E CA -0.480 55.918 56.400 -0.003 0.000 0.954 5 E CB 0.755 30.455 29.700 0.000 0.000 1.024 5 E HN 0.760 nan 8.360 nan 0.000 0.481 6 Q N -0.045 119.753 119.800 -0.002 0.000 2.423 6 Q HA 0.484 4.824 4.340 -0.000 0.000 0.278 6 Q C -1.382 174.633 176.000 0.025 0.000 1.097 6 Q CA -0.922 54.883 55.803 0.003 0.000 0.809 6 Q CB 2.451 31.195 28.738 0.010 0.000 1.391 6 Q HN 0.534 nan 8.270 nan 0.000 0.428 7 S N 0.608 116.334 115.700 0.043 0.000 2.569 7 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 7 S C -1.901 172.786 174.600 0.145 0.000 1.111 7 S CA -0.559 57.689 58.200 0.081 0.000 0.887 7 S CB 0.859 64.076 63.200 0.029 0.000 1.095 7 S HN 0.510 nan 8.310 nan 0.000 0.476 8 F N 5.673 125.640 119.950 0.028 0.000 2.371 8 F HA 0.595 5.122 4.527 -0.000 0.000 0.363 8 F C -0.865 174.952 175.800 0.029 0.000 1.122 8 F CA -1.038 56.981 58.000 0.032 0.000 1.129 8 F CB 0.353 39.384 39.000 0.052 0.000 1.173 8 F HN 0.367 nan 8.300 nan 0.000 0.489 9 I N 8.010 128.265 120.570 -0.526 0.000 2.330 9 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 9 I C -0.273 175.428 176.117 -0.694 0.000 1.001 9 I CA -0.494 60.511 61.300 -0.490 0.000 1.193 9 I CB 1.205 38.988 38.000 -0.362 0.000 1.345 9 I HN 0.682 nan 8.210 nan 0.000 0.461 10 M N 7.230 126.492 119.600 -0.563 0.000 2.364 10 M HA 0.547 5.027 4.480 -0.000 0.000 0.334 10 M C -1.137 175.080 176.300 -0.137 0.000 1.107 10 M CA -0.653 54.387 55.300 -0.434 0.000 0.988 10 M CB 2.142 34.470 32.600 -0.454 0.000 1.673 10 M HN 0.361 nan 8.290 nan 0.000 0.441 11 I N 4.934 125.458 120.570 -0.077 0.000 2.315 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 11 I C 0.012 176.160 176.117 0.050 0.000 1.006 11 I CA -0.606 60.697 61.300 0.004 0.000 1.265 11 I CB 1.241 39.255 38.000 0.024 0.000 1.387 11 I HN 0.649 nan 8.210 nan 0.000 0.475 12 K N 6.814 127.268 120.400 0.090 0.000 2.120 12 K HA 0.226 4.546 4.320 -0.000 0.000 0.245 12 K C -1.632 175.034 176.600 0.110 0.000 1.024 12 K CA -1.295 55.069 56.287 0.129 0.000 0.906 12 K CB 0.284 32.927 32.500 0.239 0.000 1.051 12 K HN 0.212 nan 8.250 nan 0.000 0.491 13 P HA -0.273 nan 4.420 nan 0.000 0.218 13 P C 0.364 177.718 177.300 0.091 0.000 1.154 13 P CA 1.912 65.005 63.100 -0.012 0.000 0.872 13 P CB -0.004 31.533 31.700 -0.272 0.000 0.790 14 D N -1.723 118.794 120.400 0.194 0.000 2.219 14 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 14 D C 2.125 178.505 176.300 0.134 0.000 0.970 14 D CA 1.247 55.364 54.000 0.194 0.000 0.851 14 D CB -1.346 39.605 40.800 0.251 0.000 0.943 14 D HN 0.112 nan 8.370 nan 0.000 0.488 15 G N 0.471 109.342 108.800 0.119 0.000 2.408 15 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 15 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 15 G C 1.732 176.674 174.900 0.071 0.000 1.150 15 G CA 0.840 45.986 45.100 0.076 0.000 0.776 15 G HN 0.297 nan 8.290 nan 0.000 0.542 16 V N 0.403 120.376 119.914 0.099 0.000 2.358 16 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 16 V C 2.883 179.031 176.094 0.089 0.000 1.047 16 V CA 1.580 63.946 62.300 0.110 0.000 1.035 16 V CB -0.344 31.598 31.823 0.198 0.000 0.658 16 V HN 0.290 nan 8.190 nan 0.000 0.452 17 Q N 0.191 120.046 119.800 0.093 0.000 2.226 17 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 17 Q C 2.129 178.171 176.000 0.071 0.000 0.975 17 Q CA 1.187 57.038 55.803 0.081 0.000 0.866 17 Q CB -0.162 28.628 28.738 0.086 0.000 0.915 17 Q HN 0.620 nan 8.270 nan 0.000 0.440 18 R N -0.608 119.936 120.500 0.073 0.000 2.359 18 R HA 0.176 4.516 4.340 -0.000 0.000 0.231 18 R C 0.706 177.042 176.300 0.060 0.000 0.913 18 R CA 0.422 56.566 56.100 0.072 0.000 1.075 18 R CB 0.382 30.736 30.300 0.090 0.000 1.087 18 R HN 0.189 nan 8.270 nan 0.000 0.515 19 G N 1.769 110.595 108.800 0.043 0.000 2.350 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.298 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.298 19 G C 0.304 175.215 174.900 0.018 0.000 1.037 19 G CA -0.000 45.115 45.100 0.025 0.000 1.074 19 G HN 0.342 nan 8.290 nan 0.000 0.511 20 L N -0.726 120.495 121.223 -0.003 0.000 2.693 20 L HA 0.331 4.671 4.340 -0.000 0.000 0.235 20 L C 2.651 179.485 176.870 -0.059 0.000 1.127 20 L CA -0.391 54.414 54.840 -0.059 0.000 0.914 20 L CB -0.088 41.892 42.059 -0.132 0.000 1.193 20 L HN 0.406 nan 8.230 nan 0.000 0.502 21 I N 0.704 121.259 120.570 -0.025 0.000 2.151 21 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 21 I C 2.563 178.679 176.117 -0.001 0.000 1.080 21 I CA 1.906 63.197 61.300 -0.015 0.000 1.339 21 I CB -0.605 37.377 38.000 -0.029 0.000 1.039 21 I HN 0.342 nan 8.210 nan 0.000 0.409 22 G N 0.308 109.107 108.800 -0.001 0.000 2.402 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 22 G C 1.273 176.190 174.900 0.027 0.000 1.162 22 G CA 0.787 45.898 45.100 0.020 0.000 0.777 22 G HN 0.337 nan 8.290 nan 0.000 0.539 23 D N 0.697 121.099 120.400 0.004 0.000 2.144 23 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 23 D C 2.510 178.798 176.300 -0.019 0.000 0.984 23 D CA 0.563 54.562 54.000 -0.001 0.000 0.834 23 D CB 0.023 40.809 40.800 -0.024 0.000 0.955 23 D HN 0.368 nan 8.370 nan 0.000 0.465 24 I N 0.877 121.420 120.570 -0.045 0.000 2.252 24 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 24 I C 2.507 178.678 176.117 0.090 0.000 1.102 24 I CA 0.680 61.975 61.300 -0.007 0.000 1.385 24 I CB -0.086 37.889 38.000 -0.042 0.000 1.064 24 I HN -0.079 nan 8.210 nan 0.000 0.414 25 I N 0.149 120.776 120.570 0.096 0.000 2.252 25 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 25 I C 2.589 178.822 176.117 0.193 0.000 1.102 25 I CA 1.165 62.581 61.300 0.194 0.000 1.385 25 I CB -0.295 37.840 38.000 0.224 0.000 1.064 25 I HN 0.143 nan 8.210 nan 0.000 0.414 26 S N 0.504 116.281 115.700 0.129 0.000 2.383 26 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 26 S C 2.037 176.678 174.600 0.069 0.000 1.030 26 S CA 1.107 59.371 58.200 0.106 0.000 1.002 26 S CB -0.312 62.930 63.200 0.070 0.000 0.829 26 S HN 0.365 nan 8.310 nan 0.000 0.467 27 R N 0.078 120.605 120.500 0.045 0.000 2.080 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 27 R C 1.923 178.128 176.300 -0.158 0.000 1.137 27 R CA 1.572 57.636 56.100 -0.059 0.000 0.943 27 R CB -0.572 29.672 30.300 -0.093 0.000 0.846 27 R HN 0.411 nan 8.270 nan 0.000 0.431 28 F N 1.054 120.797 119.950 -0.346 0.000 2.325 28 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 28 F C 2.297 177.963 175.800 -0.224 0.000 1.090 28 F CA 0.946 58.637 58.000 -0.515 0.000 1.392 28 F CB -0.199 37.889 39.000 -1.520 0.000 1.053 28 F HN 0.078 nan 8.300 nan 0.000 0.521 29 E N 0.344 120.637 120.200 0.155 0.000 2.028 29 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 29 E C 2.059 178.740 176.600 0.136 0.000 0.988 29 E CA 0.994 57.573 56.400 0.298 0.000 0.799 29 E CB -0.181 29.702 29.700 0.305 0.000 0.755 29 E HN 0.334 nan 8.360 nan 0.000 0.447 30 K N 0.844 121.268 120.400 0.038 0.000 2.280 30 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 30 K C 2.029 178.555 176.600 -0.123 0.000 1.047 30 K CA 0.767 57.039 56.287 -0.024 0.000 0.942 30 K CB -0.013 32.464 32.500 -0.038 0.000 0.739 30 K HN -0.130 nan 8.250 nan 0.000 0.457 31 K N 0.146 120.411 120.400 -0.224 0.000 2.211 31 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 31 K C 1.018 177.317 176.600 -0.500 0.000 1.050 31 K CA 1.619 57.635 56.287 -0.452 0.000 0.945 31 K CB 0.047 32.106 32.500 -0.735 0.000 0.732 31 K HN 0.245 nan 8.250 nan 0.000 0.451 32 G N -1.516 107.117 108.800 -0.278 0.000 2.168 32 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.197 32 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.197 32 G C -0.283 174.536 174.900 -0.135 0.000 0.997 32 G CA -0.149 44.840 45.100 -0.184 0.000 0.658 32 G HN 0.113 nan 8.290 nan 0.000 0.513 33 F N 1.249 121.234 119.950 0.058 0.000 2.399 33 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 33 F C 0.960 177.046 175.800 0.476 0.000 1.106 33 F CA -1.355 56.734 58.000 0.148 0.000 1.196 33 F CB 0.312 39.525 39.000 0.355 0.000 1.163 33 F HN 0.118 nan 8.300 nan 0.000 0.547 34 Y N 3.218 123.895 120.300 0.628 0.000 2.313 34 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 34 Y C 0.300 176.345 175.900 0.242 0.000 1.071 34 Y CA -1.158 57.169 58.100 0.380 0.000 1.169 34 Y CB 1.075 39.501 38.460 -0.057 0.000 1.192 34 Y HN 0.298 nan 8.280 nan 0.000 0.487 35 L N 5.279 126.645 121.223 0.237 0.000 2.281 35 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 35 L C 0.368 177.212 176.870 -0.043 0.000 1.074 35 L CA -0.125 54.395 54.840 -0.533 0.000 0.817 35 L CB 0.871 42.481 42.059 -0.748 0.000 1.168 35 L HN 0.855 nan 8.230 nan 0.000 0.434 36 R N 3.558 123.924 120.500 -0.223 0.000 2.250 36 R HA 0.323 4.663 4.340 -0.000 0.000 0.194 36 R C 0.375 176.554 176.300 -0.202 0.000 0.927 36 R CA 0.370 56.420 56.100 -0.083 0.000 1.052 36 R CB 0.922 31.163 30.300 -0.099 0.000 1.055 36 R HN 0.729 nan 8.270 nan 0.000 0.537 37 G N 0.630 109.197 108.800 -0.388 0.000 2.746 37 G HA2 0.602 4.562 3.960 -0.000 0.000 0.297 37 G HA3 0.602 4.562 3.960 -0.000 0.000 0.297 37 G C -1.535 173.238 174.900 -0.211 0.000 1.426 37 G CA -0.433 44.424 45.100 -0.406 0.000 0.989 37 G HN -0.004 nan 8.290 nan 0.000 0.520 38 M N 1.999 121.687 119.600 0.146 0.000 2.333 38 M HA 0.574 5.054 4.480 -0.000 0.000 0.286 38 M C -1.953 174.515 176.300 0.281 0.000 1.113 38 M CA -0.703 54.727 55.300 0.216 0.000 0.959 38 M CB 2.061 34.681 32.600 0.033 0.000 1.776 38 M HN 0.654 nan 8.290 nan 0.000 0.492 39 K N 2.997 123.582 120.400 0.308 0.000 2.562 39 K HA 0.483 4.803 4.320 -0.000 0.000 0.267 39 K C -2.049 174.715 176.600 0.272 0.000 0.938 39 K CA -0.859 55.566 56.287 0.230 0.000 0.840 39 K CB 1.986 34.570 32.500 0.140 0.000 1.390 39 K HN 0.475 nan 8.250 nan 0.000 0.428 40 F N 4.591 124.580 119.950 0.066 0.000 2.371 40 F HA 0.484 5.011 4.527 -0.000 0.000 0.363 40 F C -0.886 174.940 175.800 0.044 0.000 1.122 40 F CA -0.621 57.413 58.000 0.057 0.000 1.129 40 F CB 0.765 39.787 39.000 0.038 0.000 1.173 40 F HN 0.652 nan 8.300 nan 0.000 0.489 41 M N 4.020 123.444 119.600 -0.294 0.000 2.593 41 M HA 0.490 4.969 4.480 -0.000 0.000 0.290 41 M C -1.330 174.779 176.300 -0.318 0.000 1.244 41 M CA -0.894 54.233 55.300 -0.288 0.000 0.857 41 M CB 1.800 34.336 32.600 -0.106 0.000 1.738 41 M HN 0.203 nan 8.290 nan 0.000 0.461 42 N N 1.453 120.000 118.700 -0.255 0.000 2.439 42 N HA 0.462 5.202 4.740 -0.000 0.000 0.249 42 N C -1.079 174.362 175.510 -0.115 0.000 1.003 42 N CA -0.202 52.737 53.050 -0.186 0.000 0.942 42 N CB 1.645 40.034 38.487 -0.163 0.000 1.115 42 N HN 0.544 nan 8.380 nan 0.000 0.505 43 V N 2.080 121.960 119.914 -0.057 0.000 2.881 43 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 43 V C 0.752 176.833 176.094 -0.021 0.000 1.070 43 V CA -0.325 61.971 62.300 -0.006 0.000 1.074 43 V CB 1.067 32.926 31.823 0.059 0.000 1.012 43 V HN 0.464 nan 8.190 nan 0.000 0.482 44 E N 2.406 122.608 120.200 0.002 0.000 2.222 44 E HA 0.422 4.772 4.350 -0.000 0.000 0.267 44 E C 0.727 177.336 176.600 0.015 0.000 0.963 44 E CA -0.789 55.607 56.400 -0.006 0.000 0.837 44 E CB 1.743 31.429 29.700 -0.023 0.000 1.183 44 E HN 0.422 nan 8.360 nan 0.000 0.403 45 R N 0.492 120.993 120.500 0.001 0.000 2.096 45 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 45 R C 2.358 178.670 176.300 0.019 0.000 1.139 45 R CA 2.261 58.362 56.100 0.001 0.000 0.952 45 R CB -0.362 29.936 30.300 -0.004 0.000 0.854 45 R HN 0.627 nan 8.270 nan 0.000 0.436 46 S N 0.405 116.123 115.700 0.029 0.000 2.365 46 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 46 S C 1.912 176.551 174.600 0.065 0.000 1.039 46 S CA 1.456 59.683 58.200 0.045 0.000 1.033 46 S CB -0.796 62.423 63.200 0.033 0.000 0.887 46 S HN 0.400 nan 8.310 nan 0.000 0.447 47 F N 2.593 122.467 119.950 -0.127 0.000 2.113 47 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 47 F C 2.720 178.416 175.800 -0.173 0.000 1.103 47 F CA 0.879 58.750 58.000 -0.216 0.000 1.248 47 F CB -0.588 38.201 39.000 -0.351 0.000 0.999 47 F HN 0.314 nan 8.300 nan 0.000 0.475 48 A N 0.206 122.916 122.820 -0.183 0.000 1.883 48 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 48 A C 2.052 179.617 177.584 -0.031 0.000 1.186 48 A CA 2.037 53.974 52.037 -0.166 0.000 0.624 48 A CB -1.002 17.992 19.000 -0.010 0.000 0.822 48 A HN 0.590 nan 8.150 nan 0.000 0.444 49 Q N -0.697 119.129 119.800 0.044 0.000 2.061 49 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 49 Q C 2.331 178.452 176.000 0.202 0.000 0.984 49 Q CA 1.863 57.805 55.803 0.232 0.000 0.846 49 Q CB -0.295 28.584 28.738 0.234 0.000 0.902 49 Q HN 0.805 nan 8.270 nan 0.000 0.421 50 Q N -0.344 119.462 119.800 0.011 0.000 2.124 50 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 50 Q C 2.121 178.064 176.000 -0.095 0.000 0.977 50 Q CA 1.193 56.968 55.803 -0.046 0.000 0.850 50 Q CB -0.286 28.392 28.738 -0.100 0.000 0.901 50 Q HN 0.503 nan 8.270 nan 0.000 0.429 51 H N -0.758 118.098 119.070 -0.357 0.000 2.457 51 H HA -0.124 4.432 4.556 -0.000 0.000 0.294 51 H C 0.516 175.706 175.328 -0.230 0.000 1.064 51 H CA 1.140 56.960 56.048 -0.380 0.000 1.330 51 H CB 0.375 29.782 29.762 -0.592 0.000 1.395 51 H HN 0.293 nan 8.280 nan 0.000 0.541 52 Y N -0.666 119.704 120.300 0.116 0.000 2.481 52 Y HA 0.350 4.900 4.550 -0.000 0.000 0.247 52 Y C 2.304 178.328 175.900 0.207 0.000 1.151 52 Y CA 0.164 58.387 58.100 0.205 0.000 1.238 52 Y CB -0.064 38.639 38.460 0.406 0.000 1.179 52 Y HN 0.221 nan 8.280 nan 0.000 0.524 53 A N 0.362 123.318 122.820 0.227 0.000 1.985 53 A HA -0.353 3.967 4.320 -0.000 0.000 0.223 53 A C 2.016 179.551 177.584 -0.081 0.000 1.189 53 A CA 2.512 54.562 52.037 0.021 0.000 0.658 53 A CB -0.709 18.292 19.000 0.003 0.000 0.820 53 A HN 0.413 nan 8.150 nan 0.000 0.464 54 D N -0.849 119.546 120.400 -0.009 0.000 2.263 54 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 54 D C 1.023 177.296 176.300 -0.046 0.000 0.971 54 D CA 0.852 54.839 54.000 -0.022 0.000 0.867 54 D CB -0.146 40.664 40.800 0.017 0.000 0.929 54 D HN 0.453 nan 8.370 nan 0.000 0.492 55 L N 0.192 121.394 121.223 -0.034 0.000 3.062 55 L HA 0.200 4.540 4.340 -0.000 0.000 0.255 55 L C 1.763 178.383 176.870 -0.417 0.000 1.274 55 L CA -0.147 54.638 54.840 -0.091 0.000 1.047 55 L CB 0.396 42.530 42.059 0.125 0.000 1.402 55 L HN -0.049 nan 8.230 nan 0.000 0.550 56 S N -0.884 114.422 115.700 -0.656 0.000 2.383 56 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 56 S C 1.501 175.694 174.600 -0.679 0.000 1.026 56 S CA 1.355 58.845 58.200 -1.183 0.000 0.981 56 S CB -0.244 62.498 63.200 -0.762 0.000 0.818 56 S HN 0.616 nan 8.310 nan 0.000 0.472 57 D N 0.955 121.120 120.400 -0.392 0.000 2.289 57 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 57 D C 0.447 176.593 176.300 -0.257 0.000 0.966 57 D CA 0.363 54.210 54.000 -0.255 0.000 0.868 57 D CB -0.337 40.361 40.800 -0.171 0.000 0.943 57 D HN 0.114 nan 8.370 nan 0.000 0.514 58 K N 1.163 121.344 120.400 -0.366 0.000 2.397 58 K HA 0.088 4.408 4.320 -0.000 0.000 0.265 58 K C -1.548 174.765 176.600 -0.478 0.000 0.982 58 K CA -1.564 54.392 56.287 -0.552 0.000 0.931 58 K CB -0.267 31.524 32.500 -1.182 0.000 0.943 58 K HN -0.005 nan 8.250 nan 0.000 0.501 59 P HA -0.032 nan 4.420 nan 0.000 0.220 59 P C 0.782 178.041 177.300 -0.067 0.000 1.152 59 P CA 0.922 63.939 63.100 -0.139 0.000 0.812 59 P CB -0.014 31.689 31.700 0.006 0.000 0.792 60 F N -3.523 116.465 119.950 0.065 0.000 2.811 60 F HA 0.210 4.737 4.527 -0.000 0.000 0.301 60 F C 1.780 177.613 175.800 0.056 0.000 1.151 60 F CA -0.552 57.473 58.000 0.041 0.000 1.412 60 F CB -1.552 37.454 39.000 0.010 0.000 1.113 60 F HN -0.222 nan 8.300 nan 0.000 0.579 61 F N 3.636 123.440 119.950 -0.243 0.000 2.027 61 F HA -0.103 4.423 4.527 -0.000 0.000 0.297 61 F C -0.614 175.166 175.800 -0.033 0.000 1.129 61 F CA 1.530 59.446 58.000 -0.140 0.000 1.195 61 F CB -1.918 36.984 39.000 -0.163 0.000 0.960 61 F HN -0.081 nan 8.300 nan 0.000 0.485 62 P HA -0.160 nan 4.420 nan 0.000 0.217 62 P C 1.677 178.897 177.300 -0.132 0.000 1.148 62 P CA 2.312 65.300 63.100 -0.186 0.000 0.834 62 P CB -0.578 31.111 31.700 -0.019 0.000 0.783 63 G N -0.433 108.343 108.800 -0.040 0.000 2.434 63 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 63 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 63 G C 1.475 176.364 174.900 -0.019 0.000 1.202 63 G CA 0.502 45.606 45.100 0.007 0.000 0.788 63 G HN 0.213 nan 8.290 nan 0.000 0.539 64 L N 0.310 121.472 121.223 -0.100 0.000 2.021 64 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 64 L C 3.045 179.875 176.870 -0.066 0.000 1.074 64 L CA 0.939 55.643 54.840 -0.227 0.000 0.760 64 L CB -0.708 40.883 42.059 -0.781 0.000 0.889 64 L HN 0.105 nan 8.230 nan 0.000 0.433 65 V N -0.508 119.303 119.914 -0.172 0.000 2.287 65 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 65 V C 2.491 178.584 176.094 -0.000 0.000 1.053 65 V CA 2.001 64.259 62.300 -0.070 0.000 1.027 65 V CB -0.498 31.148 31.823 -0.296 0.000 0.646 65 V HN 0.386 nan 8.190 nan 0.000 0.447 66 E N -0.844 119.348 120.200 -0.014 0.000 2.110 66 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 66 E C 1.943 178.588 176.600 0.074 0.000 0.988 66 E CA 1.522 57.936 56.400 0.024 0.000 0.804 66 E CB -0.374 29.343 29.700 0.028 0.000 0.745 66 E HN 0.751 nan 8.360 nan 0.000 0.458 67 Y N -0.487 119.823 120.300 0.017 0.000 2.176 67 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 67 Y C 2.080 178.024 175.900 0.072 0.000 1.122 67 Y CA 1.251 59.377 58.100 0.043 0.000 1.128 67 Y CB -0.231 38.254 38.460 0.043 0.000 1.005 67 Y HN 0.097 nan 8.280 nan 0.000 0.509 68 I N 0.550 121.119 120.570 -0.002 0.000 2.530 68 I HA -0.262 3.908 4.170 -0.000 0.000 0.257 68 I C 1.891 177.954 176.117 -0.089 0.000 1.179 68 I CA 1.376 62.656 61.300 -0.033 0.000 1.440 68 I CB -0.464 37.675 38.000 0.231 0.000 1.087 68 I HN 0.476 nan 8.210 nan 0.000 0.440 69 I N -0.609 119.920 120.570 -0.068 0.000 3.793 69 I HA -0.056 4.114 4.170 -0.000 0.000 0.315 69 I C 1.792 177.855 176.117 -0.090 0.000 1.275 69 I CA 0.742 62.006 61.300 -0.059 0.000 1.214 69 I CB -0.079 37.906 38.000 -0.025 0.000 1.018 69 I HN 0.337 nan 8.210 nan 0.000 0.439 70 S N -0.618 114.993 115.700 -0.147 0.000 2.593 70 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 70 S C 0.783 175.312 174.600 -0.119 0.000 0.966 70 S CA 0.077 58.205 58.200 -0.120 0.000 0.914 70 S CB 0.268 63.401 63.200 -0.112 0.000 0.776 70 S HN 0.383 nan 8.310 nan 0.000 0.523 71 G N 1.609 110.321 108.800 -0.146 0.000 2.667 71 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 71 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 71 G C -3.461 171.372 174.900 -0.112 0.000 1.467 71 G CA -1.290 43.748 45.100 -0.103 0.000 0.852 71 G HN 0.018 nan 8.290 nan 0.000 0.521 72 P HA 0.362 nan 4.420 nan 0.000 0.271 72 P C 0.180 177.413 177.300 -0.110 0.000 1.238 72 P CA 0.066 63.005 63.100 -0.269 0.000 0.794 72 P CB 1.345 32.659 31.700 -0.643 0.000 0.959 73 V N -2.531 117.320 119.914 -0.106 0.000 3.156 73 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 73 V C -0.803 175.414 176.094 0.205 0.000 1.234 73 V CA -1.001 61.351 62.300 0.088 0.000 1.065 73 V CB 1.830 33.714 31.823 0.102 0.000 1.088 73 V HN 0.237 nan 8.190 nan 0.000 0.451 74 V N 1.294 121.328 119.914 0.200 0.000 2.409 74 V HA 0.798 4.918 4.120 -0.000 0.000 0.290 74 V C 0.375 176.537 176.094 0.113 0.000 1.017 74 V CA 0.051 62.486 62.300 0.225 0.000 0.841 74 V CB 1.103 33.037 31.823 0.185 0.000 1.003 74 V HN 1.365 nan 8.190 nan 0.000 0.426 75 A N 7.385 130.334 122.820 0.215 0.000 2.269 75 A HA 0.882 5.202 4.320 -0.000 0.000 0.302 75 A C -0.293 177.503 177.584 0.353 0.000 1.266 75 A CA -0.254 51.947 52.037 0.274 0.000 0.894 75 A CB 0.360 19.701 19.000 0.568 0.000 1.147 75 A HN 0.811 nan 8.150 nan 0.000 0.537 76 M N 1.914 121.536 119.600 0.036 0.000 2.690 76 M HA 0.606 5.086 4.480 -0.000 0.000 0.302 76 M C -1.232 174.991 176.300 -0.127 0.000 1.234 76 M CA -0.806 54.469 55.300 -0.042 0.000 0.853 76 M CB 2.602 35.190 32.600 -0.020 0.000 1.748 76 M HN 0.284 nan 8.290 nan 0.000 0.469 77 V N 0.905 120.621 119.914 -0.329 0.000 2.567 77 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 77 V C -1.835 174.035 176.094 -0.374 0.000 1.047 77 V CA -0.586 61.562 62.300 -0.254 0.000 0.880 77 V CB 1.564 33.142 31.823 -0.409 0.000 1.009 77 V HN 0.805 nan 8.190 nan 0.000 0.429 78 W N 2.077 123.294 121.300 -0.139 0.000 2.627 78 W HA 0.714 5.374 4.660 -0.000 0.000 0.339 78 W C 0.117 176.567 176.519 -0.116 0.000 1.058 78 W CA -0.427 56.862 57.345 -0.093 0.000 1.223 78 W CB 1.583 30.972 29.460 -0.119 0.000 1.389 78 W HN 0.527 nan 8.180 nan 0.000 0.541 79 E N 1.444 121.740 120.200 0.160 0.000 2.210 79 E HA 0.708 5.058 4.350 -0.000 0.000 0.266 79 E C -0.162 176.456 176.600 0.030 0.000 0.883 79 E CA -0.563 55.874 56.400 0.061 0.000 0.761 79 E CB 1.502 31.262 29.700 0.100 0.000 1.156 79 E HN 0.653 nan 8.360 nan 0.000 0.412 80 G N 2.882 111.664 108.800 -0.029 0.000 2.325 80 G HA2 0.026 3.986 3.960 -0.000 0.000 0.297 80 G HA3 0.026 3.986 3.960 -0.000 0.000 0.297 80 G C -1.473 173.523 174.900 0.160 0.000 1.448 80 G CA -1.054 44.134 45.100 0.147 0.000 0.838 80 G HN 0.480 nan 8.290 nan 0.000 0.579 81 K N 0.401 121.029 120.400 0.379 0.000 2.453 81 K HA 0.236 4.555 4.320 -0.000 0.000 0.280 81 K C 0.654 177.377 176.600 0.204 0.000 1.045 81 K CA 1.214 57.665 56.287 0.274 0.000 1.059 81 K CB 0.070 32.783 32.500 0.355 0.000 0.901 81 K HN 0.750 nan 8.250 nan 0.000 0.475 82 D N 2.283 122.743 120.400 0.101 0.000 2.911 82 D HA -0.189 4.451 4.640 -0.000 0.000 0.227 82 D C 0.788 177.105 176.300 0.027 0.000 1.164 82 D CA 1.048 55.088 54.000 0.066 0.000 0.782 82 D CB -0.736 40.113 40.800 0.082 0.000 1.094 82 D HN 0.407 nan 8.370 nan 0.000 0.425 83 V N -3.611 116.234 119.914 -0.114 0.000 2.332 83 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 83 V C 2.273 178.272 176.094 -0.158 0.000 1.055 83 V CA 1.736 63.799 62.300 -0.395 0.000 1.038 83 V CB -1.021 30.398 31.823 -0.672 0.000 0.651 83 V HN 0.262 nan 8.190 nan 0.000 0.450 84 V N 1.078 120.947 119.914 -0.075 0.000 2.255 84 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 84 V C 3.106 179.192 176.094 -0.013 0.000 1.051 84 V CA 2.558 64.842 62.300 -0.027 0.000 1.018 84 V CB -1.370 30.450 31.823 -0.004 0.000 0.641 84 V HN 0.687 nan 8.190 nan 0.000 0.445 85 A N 0.693 123.511 122.820 -0.003 0.000 1.845 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 85 A C 2.483 180.069 177.584 0.003 0.000 1.195 85 A CA 2.754 54.792 52.037 0.002 0.000 0.616 85 A CB -1.226 17.779 19.000 0.009 0.000 0.832 85 A HN 0.632 nan 8.150 nan 0.000 0.443 86 T N -2.552 112.017 114.554 0.025 0.000 2.962 86 T HA 0.059 4.409 4.350 -0.000 0.000 0.270 86 T C 1.810 176.513 174.700 0.004 0.000 1.088 86 T CA 1.420 63.537 62.100 0.028 0.000 1.127 86 T CB -0.724 68.197 68.868 0.090 0.000 0.883 86 T HN 0.447 nan 8.240 nan 0.000 0.493 87 G N 1.612 110.421 108.800 0.014 0.000 2.418 87 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 87 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 87 G C 1.924 176.826 174.900 0.004 0.000 1.158 87 G CA 0.102 45.220 45.100 0.030 0.000 0.771 87 G HN 0.393 nan 8.290 nan 0.000 0.545 88 R N 0.065 120.556 120.500 -0.015 0.000 2.081 88 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 88 R C 2.556 178.835 176.300 -0.035 0.000 1.131 88 R CA 1.152 57.234 56.100 -0.031 0.000 0.960 88 R CB -0.479 29.803 30.300 -0.029 0.000 0.856 88 R HN 0.341 nan 8.270 nan 0.000 0.436 89 R N 0.967 121.445 120.500 -0.037 0.000 2.070 89 R HA -0.081 4.258 4.340 -0.000 0.000 0.233 89 R C 2.381 178.643 176.300 -0.064 0.000 1.137 89 R CA 1.405 57.478 56.100 -0.046 0.000 0.945 89 R CB -0.303 29.971 30.300 -0.043 0.000 0.845 89 R HN 0.125 nan 8.270 nan 0.000 0.430 90 I N 0.556 121.069 120.570 -0.096 0.000 2.208 90 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 90 I C 2.241 178.312 176.117 -0.076 0.000 1.097 90 I CA 1.341 62.557 61.300 -0.140 0.000 1.363 90 I CB -0.248 37.568 38.000 -0.308 0.000 1.051 90 I HN 0.266 nan 8.210 nan 0.000 0.413 91 I N 0.192 120.737 120.570 -0.041 0.000 2.179 91 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 91 I C 1.260 177.367 176.117 -0.015 0.000 1.088 91 I CA 1.055 62.349 61.300 -0.010 0.000 1.357 91 I CB -0.828 37.168 38.000 -0.006 0.000 1.051 91 I HN 0.471 nan 8.210 nan 0.000 0.409 92 G N 0.096 108.877 108.800 -0.032 0.000 2.663 92 G HA2 0.046 4.006 3.960 -0.000 0.000 0.686 92 G HA3 0.046 4.006 3.960 -0.000 0.000 0.686 92 G C -0.287 174.577 174.900 -0.059 0.000 1.288 92 G CA -0.631 44.444 45.100 -0.041 0.000 0.836 92 G HN 0.577 nan 8.290 nan 0.000 0.584 93 A N 0.213 122.983 122.820 -0.082 0.000 2.540 93 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 93 A C 1.609 179.106 177.584 -0.146 0.000 1.061 93 A CA 1.279 53.247 52.037 -0.115 0.000 0.758 93 A CB -0.173 18.740 19.000 -0.145 0.000 0.991 93 A HN 2.299 nan 8.150 nan 0.000 0.502 94 T N 0.952 115.425 114.554 -0.134 0.000 4.750 94 T HA 0.370 4.720 4.350 -0.000 0.000 0.216 94 T C 0.151 174.698 174.700 -0.255 0.000 0.791 94 T CA 0.237 62.255 62.100 -0.138 0.000 1.057 94 T CB -1.044 67.770 68.868 -0.090 0.000 1.433 94 T HN 0.655 nan 8.240 nan 0.000 1.019 95 R N 1.189 121.482 120.500 -0.345 0.000 4.635 95 R HA 0.101 4.441 4.340 -0.000 0.000 0.305 95 R C -2.882 173.081 176.300 -0.562 0.000 0.882 95 R CA -0.865 54.818 56.100 -0.694 0.000 1.298 95 R CB 0.743 30.404 30.300 -1.066 0.000 1.324 95 R HN 0.087 nan 8.270 nan 0.000 0.544 96 P HA -0.168 nan 4.420 nan 0.000 0.218 96 P C 0.583 177.892 177.300 0.015 0.000 1.146 96 P CA 1.246 64.312 63.100 -0.056 0.000 0.813 96 P CB 0.044 31.801 31.700 0.095 0.000 0.778 97 W N -0.966 120.334 121.300 -0.000 0.000 3.353 97 W HA 0.306 4.965 4.660 -0.000 0.000 0.304 97 W C 0.778 177.294 176.519 -0.005 0.000 1.273 97 W CA -0.010 57.332 57.345 -0.004 0.000 1.773 97 W CB -0.741 28.715 29.460 -0.007 0.000 1.095 97 W HN -0.045 nan 8.180 nan 0.000 0.676 98 E N 0.506 120.555 120.200 -0.252 0.000 2.572 98 E HA 0.266 4.616 4.350 -0.000 0.000 0.220 98 E C 0.617 177.148 176.600 -0.115 0.000 0.945 98 E CA -0.170 56.130 56.400 -0.166 0.000 1.070 98 E CB 0.585 30.114 29.700 -0.283 0.000 1.090 98 E HN 0.129 nan 8.360 nan 0.000 0.506 99 A N 1.784 124.535 122.820 -0.115 0.000 2.440 99 A HA 0.530 4.850 4.320 -0.000 0.000 0.251 99 A C 0.431 177.994 177.584 -0.035 0.000 1.089 99 A CA -0.047 51.946 52.037 -0.073 0.000 0.779 99 A CB 0.231 19.194 19.000 -0.061 0.000 1.022 99 A HN 0.211 nan 8.150 nan 0.000 0.492 100 A N 4.414 127.214 122.820 -0.033 0.000 2.498 100 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 100 A C -2.233 175.340 177.584 -0.019 0.000 1.068 100 A CA -1.002 51.021 52.037 -0.024 0.000 0.766 100 A CB -0.608 18.375 19.000 -0.028 0.000 1.003 100 A HN 0.648 nan 8.150 nan 0.000 0.497 101 P HA 0.255 nan 4.420 nan 0.000 0.265 101 P C 1.030 178.316 177.300 -0.023 0.000 1.187 101 P CA 1.859 64.948 63.100 -0.018 0.000 0.766 101 P CB 0.603 32.292 31.700 -0.019 0.000 0.820 102 G N 0.850 109.636 108.800 -0.023 0.000 2.175 102 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 102 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 102 G C 0.306 175.201 174.900 -0.009 0.000 0.982 102 G CA 0.296 45.383 45.100 -0.022 0.000 0.641 102 G HN 0.817 nan 8.290 nan 0.000 0.527 103 T N -1.591 112.966 114.554 0.004 0.000 2.944 103 T HA 0.733 5.082 4.350 -0.000 0.000 0.284 103 T C 1.758 176.509 174.700 0.085 0.000 1.010 103 T CA -0.278 61.830 62.100 0.013 0.000 1.025 103 T CB 1.657 70.520 68.868 -0.007 0.000 1.079 103 T HN 0.183 nan 8.240 nan 0.000 0.516 104 I N 0.318 120.941 120.570 0.088 0.000 2.163 104 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 104 I C 3.043 179.296 176.117 0.227 0.000 1.085 104 I CA 1.423 62.822 61.300 0.165 0.000 1.347 104 I CB -0.409 37.614 38.000 0.038 0.000 1.044 104 I HN 0.670 nan 8.210 nan 0.000 0.408 105 R N 0.633 121.199 120.500 0.110 0.000 2.090 105 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 105 R C 2.486 178.838 176.300 0.088 0.000 1.110 105 R CA 1.306 57.460 56.100 0.090 0.000 0.973 105 R CB -0.359 29.953 30.300 0.019 0.000 0.869 105 R HN 0.369 nan 8.270 nan 0.000 0.440 106 A N 1.350 124.205 122.820 0.058 0.000 1.898 106 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 106 A C 1.351 178.945 177.584 0.017 0.000 1.181 106 A CA 1.608 53.664 52.037 0.032 0.000 0.620 106 A CB -0.178 18.826 19.000 0.008 0.000 0.819 106 A HN 0.148 nan 8.150 nan 0.000 0.442 107 D N -2.307 118.103 120.400 0.016 0.000 2.323 107 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 107 D C 0.635 176.706 176.300 -0.381 0.000 0.973 107 D CA 0.999 54.885 54.000 -0.190 0.000 0.874 107 D CB 0.002 40.632 40.800 -0.283 0.000 0.930 107 D HN 0.662 nan 8.370 nan 0.000 0.521 108 Y N -0.329 119.984 120.300 0.022 0.000 2.435 108 Y HA 0.447 4.997 4.550 -0.000 0.000 0.270 108 Y C 0.790 176.714 175.900 0.041 0.000 1.093 108 Y CA -0.487 57.632 58.100 0.031 0.000 1.226 108 Y CB 0.396 38.876 38.460 0.033 0.000 1.289 108 Y HN -0.165 nan 8.280 nan 0.000 0.529 109 A N 0.482 123.415 122.820 0.189 0.000 2.299 109 A HA 0.690 5.010 4.320 -0.000 0.000 0.332 109 A C 0.729 178.388 177.584 0.124 0.000 1.131 109 A CA 0.200 52.320 52.037 0.138 0.000 0.844 109 A CB 1.205 20.274 19.000 0.114 0.000 1.251 109 A HN 0.283 nan 8.150 nan 0.000 0.486 110 V N -2.951 117.042 119.914 0.131 0.000 3.480 110 V HA 0.417 4.537 4.120 -0.000 0.000 0.263 110 V C 0.137 176.382 176.094 0.252 0.000 1.442 110 V CA 0.384 62.787 62.300 0.172 0.000 1.053 110 V CB -0.334 31.559 31.823 0.117 0.000 0.846 110 V HN 0.720 nan 8.190 nan 0.000 0.440 111 E N -0.098 120.212 120.200 0.183 0.000 2.343 111 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 111 E C 0.298 176.959 176.600 0.102 0.000 0.895 111 E CA -0.332 56.194 56.400 0.211 0.000 0.767 111 E CB 2.902 32.679 29.700 0.128 0.000 1.248 111 E HN -0.064 nan 8.360 nan 0.000 0.440 112 V N 1.230 121.196 119.914 0.086 0.000 2.490 112 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 112 V C 1.841 177.904 176.094 -0.052 0.000 1.061 112 V CA 2.358 64.647 62.300 -0.017 0.000 1.064 112 V CB -0.484 31.314 31.823 -0.042 0.000 0.670 112 V HN 0.917 nan 8.190 nan 0.000 0.461 113 G N -0.329 108.423 108.800 -0.080 0.000 2.744 113 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.211 113 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.211 113 G C 1.002 175.714 174.900 -0.313 0.000 1.143 113 G CA -0.005 44.963 45.100 -0.219 0.000 0.788 113 G HN 0.372 nan 8.290 nan 0.000 0.534 114 R N 0.275 120.705 120.500 -0.116 0.000 2.648 114 R HA 0.086 4.426 4.340 -0.000 0.000 0.341 114 R C 0.384 176.712 176.300 0.047 0.000 1.154 114 R CA -0.282 55.802 56.100 -0.027 0.000 1.228 114 R CB -0.964 29.343 30.300 0.013 0.000 1.311 114 R HN 0.671 nan 8.270 nan 0.000 0.659 115 N N -0.689 118.037 118.700 0.042 0.000 2.421 115 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 115 N C 0.591 176.149 175.510 0.079 0.000 1.198 115 N CA 0.066 53.149 53.050 0.055 0.000 0.838 115 N CB 0.281 38.784 38.487 0.027 0.000 1.011 115 N HN -0.108 nan 8.380 nan 0.000 0.463 116 V N -0.622 119.355 119.914 0.104 0.000 0.438 116 V HA -0.349 3.771 4.120 -0.000 0.000 0.089 116 V C 0.432 176.574 176.094 0.081 0.000 2.664 116 V CA 2.244 64.601 62.300 0.095 0.000 3.764 116 V CB -1.344 30.518 31.823 0.065 0.000 1.054 116 V HN 0.703 nan 8.190 nan 0.000 1.093 117 I N -1.994 118.623 120.570 0.078 0.000 2.913 117 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 117 I C -0.845 175.335 176.117 0.105 0.000 1.246 117 I CA -0.803 60.536 61.300 0.065 0.000 1.010 117 I CB 2.332 40.342 38.000 0.017 0.000 1.259 117 I HN 0.366 nan 8.210 nan 0.000 0.434 118 H N 4.261 123.324 119.070 -0.012 0.000 2.572 118 H HA 0.838 5.393 4.556 -0.000 0.000 0.359 118 H C -0.954 174.349 175.328 -0.041 0.000 1.134 118 H CA -0.277 55.778 56.048 0.011 0.000 1.187 118 H CB 2.123 31.920 29.762 0.058 0.000 1.597 118 H HN 0.726 nan 8.280 nan 0.000 0.524 119 G N 1.841 110.124 108.800 -0.861 0.000 2.667 119 G HA2 0.385 4.345 3.960 -0.000 0.000 0.298 119 G HA3 0.385 4.345 3.960 -0.000 0.000 0.298 119 G C -1.110 173.450 174.900 -0.566 0.000 1.377 119 G CA -0.892 43.874 45.100 -0.556 0.000 0.964 119 G HN 0.686 nan 8.290 nan 0.000 0.493 120 S N 0.816 116.408 115.700 -0.181 0.000 2.552 120 S HA 0.066 4.536 4.470 -0.000 0.000 0.289 120 S C 1.158 175.746 174.600 -0.021 0.000 1.304 120 S CA 0.179 58.386 58.200 0.012 0.000 1.063 120 S CB 0.978 64.240 63.200 0.104 0.000 0.848 120 S HN 0.767 nan 8.310 nan 0.000 0.499 121 D N 0.864 121.279 120.400 0.024 0.000 2.333 121 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 121 D C 0.790 177.104 176.300 0.024 0.000 0.984 121 D CA 0.302 54.313 54.000 0.018 0.000 0.873 121 D CB 0.027 40.852 40.800 0.041 0.000 0.935 121 D HN 0.477 nan 8.370 nan 0.000 0.521 122 S N -0.503 115.219 115.700 0.037 0.000 2.685 122 S HA 0.377 4.847 4.470 -0.000 0.000 0.282 122 S C 1.014 175.636 174.600 0.037 0.000 1.159 122 S CA -0.225 57.995 58.200 0.032 0.000 0.833 122 S CB 1.643 64.864 63.200 0.034 0.000 1.151 122 S HN -0.072 nan 8.310 nan 0.000 0.485 123 V N -1.229 118.703 119.914 0.030 0.000 2.453 123 V HA 0.022 4.142 4.120 -0.000 0.000 0.247 123 V C 1.583 177.700 176.094 0.038 0.000 1.048 123 V CA 1.945 64.263 62.300 0.031 0.000 1.049 123 V CB -1.311 30.526 31.823 0.023 0.000 0.672 123 V HN 0.784 nan 8.190 nan 0.000 0.457 124 D N 0.995 121.417 120.400 0.037 0.000 2.162 124 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 124 D C 2.074 178.403 176.300 0.049 0.000 0.967 124 D CA 1.141 55.164 54.000 0.038 0.000 0.840 124 D CB -0.407 40.412 40.800 0.031 0.000 0.972 124 D HN 0.414 nan 8.370 nan 0.000 0.482 125 N N 0.374 119.108 118.700 0.056 0.000 2.459 125 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 125 N C 1.814 177.382 175.510 0.096 0.000 1.046 125 N CA 0.811 53.904 53.050 0.071 0.000 0.904 125 N CB -0.159 38.377 38.487 0.081 0.000 0.964 125 N HN 0.211 nan 8.380 nan 0.000 0.444 126 G N 1.890 110.745 108.800 0.091 0.000 2.453 126 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 126 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 126 G C 1.546 176.510 174.900 0.106 0.000 1.201 126 G CA 0.588 45.756 45.100 0.113 0.000 0.784 126 G HN 0.283 nan 8.290 nan 0.000 0.545 127 K N 0.437 120.884 120.400 0.077 0.000 2.152 127 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 127 K C 2.406 179.051 176.600 0.076 0.000 1.048 127 K CA 1.328 57.658 56.287 0.071 0.000 0.933 127 K CB -0.118 32.414 32.500 0.052 0.000 0.721 127 K HN 0.334 nan 8.250 nan 0.000 0.447 128 K N 1.730 122.171 120.400 0.069 0.000 2.025 128 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 128 K C 1.743 178.388 176.600 0.075 0.000 1.049 128 K CA 1.566 57.890 56.287 0.062 0.000 0.933 128 K CB 0.116 32.644 32.500 0.047 0.000 0.714 128 K HN 0.156 nan 8.250 nan 0.000 0.438 129 E N 0.670 120.913 120.200 0.071 0.000 2.047 129 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 129 E C 2.166 178.775 176.600 0.015 0.000 0.987 129 E CA 1.320 57.729 56.400 0.015 0.000 0.799 129 E CB -0.147 29.528 29.700 -0.042 0.000 0.752 129 E HN 0.343 nan 8.360 nan 0.000 0.449 130 I N 1.499 122.119 120.570 0.082 0.000 2.163 130 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 130 I C 2.566 178.826 176.117 0.239 0.000 1.085 130 I CA 1.115 62.530 61.300 0.191 0.000 1.347 130 I CB -0.378 37.716 38.000 0.156 0.000 1.044 130 I HN 0.088 nan 8.210 nan 0.000 0.408 131 A N 0.209 123.126 122.820 0.161 0.000 2.070 131 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 131 A C 2.323 179.995 177.584 0.146 0.000 1.159 131 A CA 1.179 53.299 52.037 0.139 0.000 0.656 131 A CB -0.493 18.562 19.000 0.091 0.000 0.800 131 A HN 0.450 nan 8.150 nan 0.000 0.453 132 L N -2.458 118.875 121.223 0.183 0.000 2.168 132 L HA -0.006 4.333 4.340 -0.000 0.000 0.203 132 L C 1.910 178.901 176.870 0.202 0.000 1.078 132 L CA 1.243 56.191 54.840 0.180 0.000 0.780 132 L CB -0.331 41.830 42.059 0.169 0.000 0.939 132 L HN 0.646 nan 8.230 nan 0.000 0.451 133 W N -1.206 120.124 121.300 0.051 0.000 2.812 133 W HA 0.060 4.720 4.660 -0.000 0.000 0.263 133 W C 0.594 176.926 176.519 -0.311 0.000 1.284 133 W CA -0.141 57.181 57.345 -0.039 0.000 1.430 133 W CB -0.005 29.396 29.460 -0.099 0.000 1.088 133 W HN -0.057 nan 8.180 nan 0.000 0.623 134 F N 1.604 121.678 119.950 0.207 0.000 2.542 134 F HA 0.304 4.830 4.527 -0.000 0.000 0.323 134 F C -1.426 174.415 175.800 0.067 0.000 1.411 134 F CA -2.161 55.915 58.000 0.126 0.000 1.124 134 F CB 0.472 39.558 39.000 0.143 0.000 1.331 134 F HN -0.255 nan 8.300 nan 0.000 0.560 135 P HA -0.187 nan 4.420 nan 0.000 0.221 135 P C 1.196 178.539 177.300 0.072 0.000 1.150 135 P CA 1.284 64.428 63.100 0.073 0.000 0.800 135 P CB 0.240 31.943 31.700 0.005 0.000 0.787 136 E N 0.845 121.085 120.200 0.066 0.000 2.472 136 E HA 0.067 4.417 4.350 -0.000 0.000 0.200 136 E C 1.013 177.675 176.600 0.104 0.000 1.046 136 E CA 0.989 57.426 56.400 0.063 0.000 0.871 136 E CB -0.826 28.896 29.700 0.036 0.000 0.806 136 E HN 0.237 nan 8.360 nan 0.000 0.533 137 G N 0.031 108.925 108.800 0.157 0.000 2.566 137 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.599 137 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.599 137 G C -0.926 174.076 174.900 0.170 0.000 1.292 137 G CA -0.328 44.855 45.100 0.137 0.000 0.922 137 G HN 0.169 nan 8.290 nan 0.000 0.514 138 L N -0.022 121.250 121.223 0.083 0.000 2.286 138 L HA 0.840 5.180 4.340 -0.000 0.000 0.265 138 L C 0.988 177.886 176.870 0.046 0.000 1.012 138 L CA -0.756 54.098 54.840 0.023 0.000 0.818 138 L CB 1.960 43.983 42.059 -0.060 0.000 1.337 138 L HN 1.286 nan 8.230 nan 0.000 0.438 139 A N 0.593 123.439 122.820 0.043 0.000 2.354 139 A HA 0.534 4.854 4.320 -0.000 0.000 0.269 139 A C -0.595 177.084 177.584 0.158 0.000 1.109 139 A CA -0.322 51.763 52.037 0.080 0.000 0.800 139 A CB 0.143 19.170 19.000 0.045 0.000 1.045 139 A HN 0.728 nan 8.150 nan 0.000 0.489 140 E N 2.417 122.715 120.200 0.164 0.000 2.212 140 E HA 0.713 5.063 4.350 -0.000 0.000 0.268 140 E C -0.869 175.914 176.600 0.306 0.000 0.902 140 E CA -0.754 55.754 56.400 0.180 0.000 0.779 140 E CB 1.747 31.490 29.700 0.072 0.000 1.172 140 E HN 0.785 nan 8.360 nan 0.000 0.409 141 W N 0.458 121.714 121.300 -0.073 0.000 3.319 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.300 141 W C -1.812 174.622 176.519 -0.141 0.000 1.244 141 W CA -0.970 56.321 57.345 -0.090 0.000 1.193 141 W CB 0.570 29.981 29.460 -0.081 0.000 1.359 141 W HN 0.448 nan 8.180 nan 0.000 0.568 142 R N 2.334 122.782 120.500 -0.087 0.000 2.310 142 R HA 0.407 4.747 4.340 -0.000 0.000 0.324 142 R C 0.098 176.268 176.300 -0.216 0.000 0.955 142 R CA -0.656 55.255 56.100 -0.315 0.000 0.830 142 R CB 2.248 32.437 30.300 -0.184 0.000 1.154 142 R HN 0.457 nan 8.270 nan 0.000 0.458 143 S N 1.804 117.181 115.700 -0.538 0.000 2.549 143 S HA 0.032 4.502 4.470 -0.000 0.000 0.279 143 S C 0.799 175.429 174.600 0.049 0.000 1.321 143 S CA -0.458 57.647 58.200 -0.157 0.000 1.054 143 S CB 0.518 63.522 63.200 -0.328 0.000 0.899 143 S HN 0.527 nan 8.310 nan 0.000 0.497 144 N N 3.421 122.214 118.700 0.156 0.000 2.550 144 N HA 0.099 4.839 4.740 -0.000 0.000 0.186 144 N C 0.841 176.485 175.510 0.223 0.000 1.110 144 N CA 0.591 53.736 53.050 0.158 0.000 0.912 144 N CB -0.127 38.452 38.487 0.153 0.000 0.968 144 N HN 0.571 nan 8.380 nan 0.000 0.448 145 L N -0.858 120.524 121.223 0.264 0.000 2.607 145 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 145 L C 1.910 178.992 176.870 0.352 0.000 1.123 145 L CA 0.011 55.060 54.840 0.348 0.000 0.890 145 L CB -0.253 41.993 42.059 0.313 0.000 1.103 145 L HN 0.343 nan 8.230 nan 0.000 0.468 146 H N 2.793 121.990 119.070 0.211 0.000 2.289 146 H HA -0.152 4.404 4.556 -0.000 0.000 0.294 146 H C -0.646 174.789 175.328 0.179 0.000 1.095 146 H CA 2.492 58.693 56.048 0.256 0.000 1.256 146 H CB -0.835 28.991 29.762 0.108 0.000 1.359 146 H HN 0.168 nan 8.280 nan 0.000 0.487 147 P HA -0.171 nan 4.420 nan 0.000 0.223 147 P C 0.813 177.943 177.300 -0.283 0.000 1.144 147 P CA 1.452 64.487 63.100 -0.110 0.000 0.783 147 P CB -0.746 30.773 31.700 -0.302 0.000 0.771 148 W N -1.028 120.320 121.300 0.079 0.000 3.220 148 W HA 0.336 4.996 4.660 -0.000 0.000 0.328 148 W C 2.029 178.530 176.519 -0.030 0.000 1.205 148 W CA -0.359 57.002 57.345 0.027 0.000 1.773 148 W CB -0.111 29.368 29.460 0.032 0.000 1.086 148 W HN -0.164 nan 8.180 nan 0.000 0.622 149 I N -2.350 118.285 120.570 0.108 0.000 3.616 149 I HA 0.075 4.245 4.170 -0.000 0.000 0.296 149 I C 0.180 176.065 176.117 -0.386 0.000 1.226 149 I CA 0.416 61.638 61.300 -0.130 0.000 1.394 149 I CB 0.210 38.139 38.000 -0.118 0.000 1.171 149 I HN -0.209 nan 8.210 nan 0.000 0.442 150 Y N -0.242 119.953 120.300 -0.175 0.000 2.833 150 Y HA 0.432 4.982 4.550 -0.000 0.000 0.319 150 Y C 0.584 176.439 175.900 -0.076 0.000 1.254 150 Y CA -1.059 56.948 58.100 -0.155 0.000 1.138 150 Y CB 0.310 38.612 38.460 -0.264 0.000 1.352 150 Y HN -0.149 nan 8.280 nan 0.000 0.546 151 E N 0.000 120.322 120.200 0.203 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 151 E CA 0.000 56.464 56.400 0.107 0.000 0.976 151 E CB 0.000 29.758 29.700 0.097 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440