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 1ma1_1_F DATA FIRST_RESID 4 DATA SEQUENCE EKKFYELPEL PYPYDALEPH ISREQLTIHH QKHHQAYVDG ANALLRKLDE DATA SEQUENCE ARESDTDVDI KAALKELSFH VGGYVLHLFF WGNMGPADEC GGEPSGKLAE DATA SEQUENCE YIEKDFGSFE RFRKEFSQAA ISAEGSGWAV LTYCQRTDRL FIMQVEKHNV DATA SEQUENCE NVIPHFRILL VLDVWEHAYY IDYRNVRPDY VEAFWNIVNW KEVEKRFEDI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.576 176.600 -0.040 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.705 29.700 0.008 0.000 0.812 5 K N 1.146 121.520 120.400 -0.043 0.000 2.120 5 K HA 0.450 4.769 4.320 -0.001 0.000 0.245 5 K C 0.056 176.519 176.600 -0.228 0.000 1.024 5 K CA -0.313 55.873 56.287 -0.169 0.000 0.906 5 K CB 0.806 33.194 32.500 -0.188 0.000 1.051 5 K HN 0.411 nan 8.250 nan 0.000 0.491 6 K N 0.480 120.579 120.400 -0.500 0.000 2.508 6 K HA 0.519 4.838 4.320 -0.001 0.000 0.260 6 K C -1.478 174.687 176.600 -0.726 0.000 0.949 6 K CA -0.500 55.551 56.287 -0.393 0.000 0.834 6 K CB 1.052 33.409 32.500 -0.238 0.000 1.365 6 K HN 0.314 nan 8.250 nan 0.000 0.437 7 F N 0.695 120.533 119.950 -0.186 0.000 2.675 7 F HA 0.431 4.958 4.527 -0.001 0.000 0.324 7 F C -0.740 174.883 175.800 -0.294 0.000 1.106 7 F CA -0.716 57.151 58.000 -0.222 0.000 0.970 7 F CB 0.926 39.873 39.000 -0.088 0.000 1.385 7 F HN 0.346 nan 8.300 nan 0.000 0.489 8 Y N 0.989 121.336 120.300 0.079 0.000 2.304 8 Y HA 0.422 4.972 4.550 -0.001 0.000 0.327 8 Y C -0.065 175.818 175.900 -0.028 0.000 1.209 8 Y CA -0.228 57.796 58.100 -0.128 0.000 1.299 8 Y CB 0.647 38.906 38.460 -0.336 0.000 1.249 8 Y HN 0.384 nan 8.280 nan 0.000 0.519 9 E N 1.640 121.941 120.200 0.168 0.000 2.317 9 E HA 0.309 4.658 4.350 -0.001 0.000 0.270 9 E C -1.595 175.116 176.600 0.184 0.000 0.885 9 E CA -1.397 55.085 56.400 0.137 0.000 0.760 9 E CB 2.402 32.160 29.700 0.096 0.000 1.227 9 E HN 0.374 nan 8.360 nan 0.000 0.434 10 L N 4.843 126.098 121.223 0.053 0.000 2.562 10 L HA 0.134 4.473 4.340 -0.001 0.000 0.271 10 L C -2.100 174.791 176.870 0.036 0.000 1.167 10 L CA -0.780 54.021 54.840 -0.065 0.000 0.917 10 L CB -0.055 41.886 42.059 -0.196 0.000 1.187 10 L HN 0.327 nan 8.230 nan 0.000 0.482 11 P HA 0.105 nan 4.420 nan 0.000 0.275 11 P C -0.881 176.518 177.300 0.164 0.000 1.228 11 P CA -0.415 62.777 63.100 0.152 0.000 0.786 11 P CB 0.625 32.448 31.700 0.205 0.000 0.927 12 E N 1.325 121.557 120.200 0.052 0.000 2.398 12 E HA 0.092 4.442 4.350 -0.001 0.000 0.263 12 E C 0.129 176.583 176.600 -0.242 0.000 1.046 12 E CA -0.581 55.786 56.400 -0.054 0.000 0.908 12 E CB 0.336 29.984 29.700 -0.086 0.000 0.963 12 E HN 0.311 nan 8.360 nan 0.000 0.431 13 L N 3.475 124.363 121.223 -0.558 0.000 2.461 13 L HA 0.043 4.383 4.340 -0.001 0.000 0.272 13 L C -1.429 175.031 176.870 -0.684 0.000 1.197 13 L CA -1.133 53.214 54.840 -0.823 0.000 0.836 13 L CB -0.206 41.189 42.059 -1.106 0.000 1.105 13 L HN 0.397 nan 8.230 nan 0.000 0.477 14 P HA 0.009 nan 4.420 nan 0.000 0.239 14 P C -1.666 175.382 177.300 -0.419 0.000 1.184 14 P CA 0.713 63.472 63.100 -0.568 0.000 0.760 14 P CB -0.032 31.397 31.700 -0.452 0.000 0.884 15 Y N -4.962 115.211 120.300 -0.211 0.000 2.732 15 Y HA 0.509 5.059 4.550 -0.001 0.000 0.342 15 Y C -3.194 172.534 175.900 -0.287 0.000 1.203 15 Y CA -4.016 53.969 58.100 -0.192 0.000 1.092 15 Y CB -0.670 37.707 38.460 -0.139 0.000 1.345 15 Y HN -0.364 nan 8.280 nan 0.000 0.458 16 P HA 0.085 nan 4.420 nan 0.000 0.272 16 P C 0.069 177.336 177.300 -0.055 0.000 1.223 16 P CA 0.096 63.141 63.100 -0.091 0.000 0.784 16 P CB 0.862 32.550 31.700 -0.019 0.000 0.923 17 Y N 0.878 121.199 120.300 0.035 0.000 2.556 17 Y HA -0.158 4.392 4.550 -0.001 0.000 0.290 17 Y C 1.791 177.710 175.900 0.032 0.000 1.149 17 Y CA 1.707 59.824 58.100 0.028 0.000 1.329 17 Y CB -0.706 37.763 38.460 0.015 0.000 0.975 17 Y HN 0.405 nan 8.280 nan 0.000 0.561 18 D N -1.769 118.716 120.400 0.141 0.000 2.368 18 D HA 0.163 4.802 4.640 -0.001 0.000 0.218 18 D C 1.609 177.920 176.300 0.018 0.000 1.112 18 D CA 0.542 54.592 54.000 0.082 0.000 0.834 18 D CB -0.372 40.468 40.800 0.066 0.000 0.953 18 D HN 0.135 nan 8.370 nan 0.000 0.505 19 A N 0.289 123.092 122.820 -0.028 0.000 2.168 19 A HA 0.114 4.433 4.320 -0.001 0.000 0.215 19 A C 1.883 179.366 177.584 -0.169 0.000 1.152 19 A CA 0.517 52.479 52.037 -0.125 0.000 0.716 19 A CB -0.367 18.495 19.000 -0.230 0.000 0.794 19 A HN 0.353 nan 8.150 nan 0.000 0.465 20 L N -0.609 120.550 121.223 -0.108 0.000 2.858 20 L HA 0.179 4.519 4.340 -0.001 0.000 0.251 20 L C -0.039 176.875 176.870 0.072 0.000 1.149 20 L CA -0.298 54.513 54.840 -0.049 0.000 0.955 20 L CB 0.057 42.087 42.059 -0.048 0.000 1.289 20 L HN 0.320 nan 8.230 nan 0.000 0.542 21 E N 2.443 122.659 120.200 0.026 0.000 2.404 21 E HA 0.025 4.375 4.350 -0.001 0.000 0.261 21 E C -1.501 175.019 176.600 -0.134 0.000 1.074 21 E CA -1.268 55.120 56.400 -0.019 0.000 0.917 21 E CB 0.607 30.299 29.700 -0.013 0.000 0.965 21 E HN -0.011 nan 8.360 nan 0.000 0.433 22 P HA -0.025 nan 4.420 nan 0.000 0.257 22 P C 0.311 177.514 177.300 -0.162 0.000 1.281 22 P CA 0.685 63.648 63.100 -0.229 0.000 0.826 22 P CB 0.335 31.896 31.700 -0.232 0.000 1.237 23 H N 0.346 119.492 119.070 0.126 0.000 2.343 23 H HA 0.197 4.753 4.556 -0.001 0.000 0.303 23 H C 1.061 176.581 175.328 0.320 0.000 1.068 23 H CA 0.738 56.910 56.048 0.206 0.000 1.359 23 H CB 0.220 30.052 29.762 0.118 0.000 1.402 23 H HN 0.195 nan 8.280 nan 0.000 0.515 24 I N 2.112 122.903 120.570 0.369 0.000 2.389 24 I HA 0.081 4.251 4.170 -0.001 0.000 0.288 24 I C 0.348 176.609 176.117 0.239 0.000 0.999 24 I CA -0.660 60.867 61.300 0.379 0.000 1.129 24 I CB 1.850 40.111 38.000 0.435 0.000 1.288 24 I HN 0.081 nan 8.210 nan 0.000 0.444 25 S N 6.185 122.004 115.700 0.198 0.000 2.600 25 S HA 0.222 4.692 4.470 -0.001 0.000 0.265 25 S C 1.241 175.926 174.600 0.142 0.000 1.325 25 S CA -0.379 57.894 58.200 0.120 0.000 1.002 25 S CB 1.446 64.688 63.200 0.070 0.000 0.921 25 S HN 0.776 nan 8.310 nan 0.000 0.554 26 R N 0.678 121.242 120.500 0.106 0.000 2.091 26 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 26 R C 2.176 178.525 176.300 0.083 0.000 1.136 26 R CA 1.901 58.073 56.100 0.120 0.000 0.959 26 R CB -0.567 29.788 30.300 0.093 0.000 0.856 26 R HN 0.956 nan 8.270 nan 0.000 0.437 27 E N 0.074 120.309 120.200 0.060 0.000 2.031 27 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 27 E C 1.965 178.614 176.600 0.080 0.000 0.994 27 E CA 1.535 57.958 56.400 0.038 0.000 0.800 27 E CB 0.002 29.722 29.700 0.035 0.000 0.752 27 E HN 0.220 nan 8.360 nan 0.000 0.447 28 Q N 0.930 120.812 119.800 0.137 0.000 2.061 28 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 28 Q C 2.131 178.309 176.000 0.297 0.000 0.984 28 Q CA 1.505 57.436 55.803 0.213 0.000 0.846 28 Q CB -0.445 28.451 28.738 0.264 0.000 0.902 28 Q HN 0.395 nan 8.270 nan 0.000 0.421 29 L N -0.628 120.772 121.223 0.297 0.000 2.109 29 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 29 L C 1.848 178.863 176.870 0.243 0.000 1.086 29 L CA 1.639 56.697 54.840 0.364 0.000 0.760 29 L CB -0.360 41.906 42.059 0.345 0.000 0.910 29 L HN 0.334 nan 8.230 nan 0.000 0.437 30 T N -0.016 114.537 114.554 -0.001 0.000 2.777 30 T HA -0.202 4.147 4.350 -0.001 0.000 0.266 30 T C 1.796 176.417 174.700 -0.133 0.000 1.040 30 T CA 1.680 63.525 62.100 -0.424 0.000 1.141 30 T CB -0.115 68.417 68.868 -0.560 0.000 0.868 30 T HN 0.377 nan 8.240 nan 0.000 0.444 31 I N -0.049 120.525 120.570 0.006 0.000 2.406 31 I HA -0.133 4.037 4.170 -0.001 0.000 0.249 31 I C 2.401 178.626 176.117 0.180 0.000 1.122 31 I CA 1.315 62.636 61.300 0.035 0.000 1.431 31 I CB -0.195 37.823 38.000 0.031 0.000 1.087 31 I HN 0.390 nan 8.210 nan 0.000 0.424 32 H N -0.150 119.077 119.070 0.261 0.000 2.319 32 H HA -0.292 4.263 4.556 -0.001 0.000 0.299 32 H C 2.313 177.931 175.328 0.485 0.000 1.092 32 H CA 2.098 58.412 56.048 0.443 0.000 1.302 32 H CB -0.124 30.036 29.762 0.662 0.000 1.373 32 H HN 0.484 nan 8.280 nan 0.000 0.497 33 H N -0.160 119.148 119.070 0.397 0.000 2.333 33 H HA -0.054 4.501 4.556 -0.001 0.000 0.302 33 H C 1.823 177.248 175.328 0.162 0.000 1.075 33 H CA 1.221 57.439 56.048 0.282 0.000 1.348 33 H CB 0.449 30.209 29.762 -0.004 0.000 1.393 33 H HN 0.507 nan 8.280 nan 0.000 0.509 34 Q N -0.285 119.499 119.800 -0.027 0.000 2.354 34 Q HA -0.009 4.330 4.340 -0.001 0.000 0.203 34 Q C 1.797 177.691 176.000 -0.176 0.000 0.933 34 Q CA 0.323 56.025 55.803 -0.169 0.000 0.901 34 Q CB 0.595 29.259 28.738 -0.123 0.000 1.007 34 Q HN 0.315 nan 8.270 nan 0.000 0.495 35 K N -0.234 120.055 120.400 -0.185 0.000 2.161 35 K HA 0.073 4.392 4.320 -0.001 0.000 0.205 35 K C 1.931 178.300 176.600 -0.386 0.000 1.035 35 K CA 0.835 56.933 56.287 -0.316 0.000 0.970 35 K CB -0.335 31.898 32.500 -0.444 0.000 0.866 35 K HN 0.217 nan 8.250 nan 0.000 0.461 36 H N 0.055 119.024 119.070 -0.169 0.000 2.317 36 H HA -0.025 4.530 4.556 -0.001 0.000 0.304 36 H C 2.201 177.233 175.328 -0.494 0.000 1.067 36 H CA 1.411 57.242 56.048 -0.362 0.000 1.352 36 H CB -0.406 29.086 29.762 -0.450 0.000 1.398 36 H HN 0.430 nan 8.280 nan 0.000 0.510 37 H N 0.552 119.480 119.070 -0.236 0.000 2.387 37 H HA -0.185 4.370 4.556 -0.001 0.000 0.299 37 H C 2.423 177.648 175.328 -0.171 0.000 1.099 37 H CA 1.300 57.214 56.048 -0.223 0.000 1.315 37 H CB 0.454 30.270 29.762 0.090 0.000 1.380 37 H HN 0.169 nan 8.280 nan 0.000 0.513 38 Q N 0.809 120.525 119.800 -0.140 0.000 2.135 38 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 38 Q C 2.316 178.209 176.000 -0.178 0.000 0.981 38 Q CA 1.726 57.421 55.803 -0.180 0.000 0.856 38 Q CB -0.458 28.163 28.738 -0.195 0.000 0.902 38 Q HN 0.542 nan 8.270 nan 0.000 0.425 39 A N -0.745 121.900 122.820 -0.291 0.000 1.933 39 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 39 A C 1.673 179.114 177.584 -0.238 0.000 1.175 39 A CA 1.576 53.438 52.037 -0.292 0.000 0.628 39 A CB -0.859 17.926 19.000 -0.359 0.000 0.814 39 A HN 0.546 nan 8.150 nan 0.000 0.444 40 Y N -0.536 119.815 120.300 0.085 0.000 2.286 40 Y HA -0.051 4.499 4.550 -0.001 0.000 0.293 40 Y C 2.553 178.446 175.900 -0.012 0.000 1.124 40 Y CA 0.424 58.595 58.100 0.118 0.000 1.178 40 Y CB -1.093 37.398 38.460 0.052 0.000 1.010 40 Y HN 0.065 nan 8.280 nan 0.000 0.536 41 V N 0.615 120.604 119.914 0.125 0.000 2.252 41 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 41 V C 1.901 177.985 176.094 -0.018 0.000 1.056 41 V CA 2.344 64.670 62.300 0.043 0.000 1.022 41 V CB -0.552 31.304 31.823 0.056 0.000 0.641 41 V HN 0.368 nan 8.190 nan 0.000 0.445 42 D N 0.260 120.620 120.400 -0.067 0.000 2.144 42 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 42 D C 2.186 178.393 176.300 -0.155 0.000 0.978 42 D CA 1.489 55.435 54.000 -0.090 0.000 0.833 42 D CB -0.623 40.119 40.800 -0.096 0.000 0.961 42 D HN 0.479 nan 8.370 nan 0.000 0.470 43 G N 1.275 109.870 108.800 -0.342 0.000 2.459 43 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 43 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 43 G C 1.762 176.438 174.900 -0.374 0.000 1.183 43 G CA 1.563 46.178 45.100 -0.808 0.000 0.776 43 G HN 0.399 nan 8.290 nan 0.000 0.552 44 A N 0.953 123.666 122.820 -0.179 0.000 1.902 44 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 44 A C 2.307 179.994 177.584 0.171 0.000 1.181 44 A CA 1.944 54.008 52.037 0.045 0.000 0.623 44 A CB -0.424 18.489 19.000 -0.145 0.000 0.818 44 A HN 0.364 nan 8.150 nan 0.000 0.443 45 N N 0.448 119.248 118.700 0.167 0.000 2.142 45 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 45 N C 1.939 177.538 175.510 0.149 0.000 1.023 45 N CA 1.505 54.703 53.050 0.247 0.000 0.852 45 N CB -0.647 37.925 38.487 0.140 0.000 0.998 45 N HN 0.442 nan 8.380 nan 0.000 0.424 46 A N 1.064 123.913 122.820 0.048 0.000 1.948 46 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 46 A C 2.211 179.846 177.584 0.086 0.000 1.177 46 A CA 1.169 53.227 52.037 0.036 0.000 0.636 46 A CB -0.655 18.347 19.000 0.003 0.000 0.815 46 A HN 0.246 nan 8.150 nan 0.000 0.449 47 L N -0.572 120.717 121.223 0.112 0.000 2.131 47 L HA 0.042 4.381 4.340 -0.001 0.000 0.206 47 L C 2.243 179.200 176.870 0.145 0.000 1.087 47 L CA 1.306 56.225 54.840 0.132 0.000 0.767 47 L CB -0.442 41.716 42.059 0.165 0.000 0.917 47 L HN 0.392 nan 8.230 nan 0.000 0.441 48 L N -0.768 120.567 121.223 0.187 0.000 2.012 48 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 48 L C 2.784 179.770 176.870 0.193 0.000 1.073 48 L CA 1.446 56.398 54.840 0.186 0.000 0.748 48 L CB -0.502 41.693 42.059 0.228 0.000 0.891 48 L HN 0.256 nan 8.230 nan 0.000 0.431 49 R N -0.072 120.576 120.500 0.246 0.000 2.081 49 R HA -0.200 4.139 4.340 -0.001 0.000 0.235 49 R C 2.329 178.698 176.300 0.114 0.000 1.131 49 R CA 1.330 57.546 56.100 0.194 0.000 0.960 49 R CB -0.274 30.101 30.300 0.125 0.000 0.856 49 R HN 0.297 nan 8.270 nan 0.000 0.436 50 K N 1.192 121.649 120.400 0.096 0.000 2.032 50 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 50 K C 2.032 178.673 176.600 0.068 0.000 1.048 50 K CA 1.373 57.704 56.287 0.073 0.000 0.927 50 K CB -0.081 32.463 32.500 0.073 0.000 0.712 50 K HN 0.140 nan 8.250 nan 0.000 0.441 51 L N 0.737 122.005 121.223 0.076 0.000 2.109 51 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 51 L C 2.094 178.995 176.870 0.052 0.000 1.086 51 L CA 0.906 55.783 54.840 0.061 0.000 0.760 51 L CB -0.462 41.635 42.059 0.063 0.000 0.910 51 L HN 0.247 nan 8.230 nan 0.000 0.437 52 D N 0.241 120.678 120.400 0.061 0.000 2.097 52 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 52 D C 2.034 178.362 176.300 0.048 0.000 0.989 52 D CA 1.207 55.238 54.000 0.052 0.000 0.827 52 D CB 0.006 40.850 40.800 0.074 0.000 0.966 52 D HN 0.338 nan 8.370 nan 0.000 0.456 53 E N 0.331 120.563 120.200 0.054 0.000 2.085 53 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 53 E C 2.038 178.658 176.600 0.034 0.000 0.994 53 E CA 1.082 57.508 56.400 0.043 0.000 0.801 53 E CB -0.013 29.712 29.700 0.042 0.000 0.743 53 E HN 0.184 nan 8.360 nan 0.000 0.453 54 A N 0.789 123.630 122.820 0.036 0.000 1.969 54 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 54 A C 2.007 179.606 177.584 0.026 0.000 1.169 54 A CA 1.257 53.312 52.037 0.030 0.000 0.635 54 A CB -0.280 18.739 19.000 0.032 0.000 0.810 54 A HN 0.097 nan 8.150 nan 0.000 0.445 55 R N -0.344 120.172 120.500 0.026 0.000 2.090 55 R HA -0.047 4.293 4.340 -0.001 0.000 0.228 55 R C 2.009 178.320 176.300 0.018 0.000 1.110 55 R CA 1.394 57.506 56.100 0.021 0.000 0.973 55 R CB -0.216 30.095 30.300 0.019 0.000 0.869 55 R HN 0.669 nan 8.270 nan 0.000 0.440 56 E N 0.262 120.475 120.200 0.021 0.000 2.150 56 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 56 E C 1.555 178.165 176.600 0.017 0.000 0.985 56 E CA 1.504 57.915 56.400 0.019 0.000 0.814 56 E CB 0.068 29.781 29.700 0.022 0.000 0.752 56 E HN 0.278 nan 8.360 nan 0.000 0.466 57 S N 0.455 116.166 115.700 0.018 0.000 2.577 57 S HA 0.011 4.480 4.470 -0.001 0.000 0.219 57 S C 0.394 175.003 174.600 0.015 0.000 0.962 57 S CA 0.293 58.503 58.200 0.016 0.000 0.921 57 S CB 0.136 63.346 63.200 0.017 0.000 0.789 57 S HN 0.178 nan 8.310 nan 0.000 0.497 58 D N 1.718 122.127 120.400 0.015 0.000 2.702 58 D HA -0.161 4.478 4.640 -0.001 0.000 0.233 58 D C 0.173 176.482 176.300 0.015 0.000 1.164 58 D CA 1.382 55.391 54.000 0.014 0.000 0.638 58 D CB -1.496 39.311 40.800 0.012 0.000 1.041 58 D HN 0.743 nan 8.370 nan 0.000 0.422 59 T N -2.895 111.669 114.554 0.017 0.000 2.948 59 T HA 0.607 4.957 4.350 -0.001 0.000 0.285 59 T C 0.007 174.719 174.700 0.019 0.000 1.019 59 T CA -1.117 60.993 62.100 0.017 0.000 1.013 59 T CB 1.503 70.382 68.868 0.017 0.000 1.117 59 T HN -0.055 nan 8.240 nan 0.000 0.533 60 D N 0.761 121.172 120.400 0.018 0.000 2.304 60 D HA 0.479 5.118 4.640 -0.001 0.000 0.247 60 D C 0.278 176.591 176.300 0.023 0.000 1.089 60 D CA -0.348 53.663 54.000 0.019 0.000 0.910 60 D CB 1.252 42.062 40.800 0.017 0.000 1.199 60 D HN 0.688 nan 8.370 nan 0.000 0.426 61 V N -1.588 118.342 119.914 0.026 0.000 3.074 61 V HA 0.468 4.588 4.120 -0.001 0.000 0.314 61 V C -0.341 175.770 176.094 0.029 0.000 1.117 61 V CA -1.130 61.188 62.300 0.029 0.000 1.014 61 V CB 2.138 33.982 31.823 0.036 0.000 1.057 61 V HN 0.284 nan 8.190 nan 0.000 0.438 62 D N 1.786 122.205 120.400 0.030 0.000 2.416 62 D HA 0.195 4.835 4.640 -0.001 0.000 0.240 62 D C 1.122 177.444 176.300 0.036 0.000 1.250 62 D CA 0.134 54.152 54.000 0.030 0.000 0.967 62 D CB 0.526 41.343 40.800 0.028 0.000 1.059 62 D HN 0.728 nan 8.370 nan 0.000 0.512 63 I N 1.141 121.732 120.570 0.035 0.000 2.876 63 I HA -0.003 4.167 4.170 -0.001 0.000 0.264 63 I C 2.051 178.193 176.117 0.042 0.000 1.204 63 I CA 0.169 61.493 61.300 0.041 0.000 1.485 63 I CB 0.005 38.027 38.000 0.037 0.000 1.103 63 I HN 0.118 nan 8.210 nan 0.000 0.446 64 K N 2.084 122.505 120.400 0.035 0.000 2.001 64 K HA -0.219 4.101 4.320 -0.001 0.000 0.214 64 K C 2.279 178.903 176.600 0.039 0.000 1.050 64 K CA 2.146 58.453 56.287 0.033 0.000 0.934 64 K CB -0.354 32.161 32.500 0.025 0.000 0.718 64 K HN 0.463 nan 8.250 nan 0.000 0.443 65 A N 0.887 123.729 122.820 0.037 0.000 1.883 65 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 65 A C 2.355 179.975 177.584 0.060 0.000 1.186 65 A CA 2.142 54.203 52.037 0.040 0.000 0.624 65 A CB -0.983 18.038 19.000 0.036 0.000 0.822 65 A HN 0.558 nan 8.150 nan 0.000 0.444 66 A N -0.246 122.613 122.820 0.065 0.000 1.858 66 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 66 A C 2.171 179.814 177.584 0.099 0.000 1.190 66 A CA 1.605 53.693 52.037 0.085 0.000 0.617 66 A CB -0.641 18.404 19.000 0.075 0.000 0.827 66 A HN 0.482 nan 8.150 nan 0.000 0.443 67 L N -1.069 120.204 121.223 0.083 0.000 2.156 67 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 67 L C 2.534 179.462 176.870 0.097 0.000 1.095 67 L CA 1.276 56.168 54.840 0.088 0.000 0.770 67 L CB -0.477 41.623 42.059 0.069 0.000 0.914 67 L HN 0.373 nan 8.230 nan 0.000 0.439 68 K N 0.282 120.732 120.400 0.083 0.000 2.026 68 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 68 K C 2.051 178.724 176.600 0.121 0.000 1.048 68 K CA 1.587 57.924 56.287 0.084 0.000 0.929 68 K CB -0.074 32.456 32.500 0.050 0.000 0.713 68 K HN 0.269 nan 8.250 nan 0.000 0.439 69 E N 0.864 121.138 120.200 0.124 0.000 2.106 69 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 69 E C 2.039 178.807 176.600 0.278 0.000 0.984 69 E CA 0.620 57.126 56.400 0.177 0.000 0.806 69 E CB 0.055 29.865 29.700 0.183 0.000 0.750 69 E HN 0.091 nan 8.360 nan 0.000 0.458 70 L N 0.873 122.232 121.223 0.227 0.000 2.046 70 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 70 L C 2.438 179.424 176.870 0.193 0.000 1.077 70 L CA 2.315 57.289 54.840 0.224 0.000 0.747 70 L CB -0.615 41.544 42.059 0.166 0.000 0.896 70 L HN 0.211 nan 8.230 nan 0.000 0.432 71 S N -1.372 114.428 115.700 0.166 0.000 2.402 71 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 71 S C 2.066 176.751 174.600 0.142 0.000 1.021 71 S CA 1.041 59.319 58.200 0.130 0.000 0.974 71 S CB -1.189 62.079 63.200 0.113 0.000 0.800 71 S HN 0.480 nan 8.310 nan 0.000 0.484 72 F N 2.414 122.386 119.950 0.036 0.000 2.075 72 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 72 F C 2.263 178.053 175.800 -0.016 0.000 1.113 72 F CA 1.959 59.966 58.000 0.012 0.000 1.218 72 F CB -0.714 38.242 39.000 -0.074 0.000 0.984 72 F HN 0.265 nan 8.300 nan 0.000 0.472 73 H N -1.303 117.838 119.070 0.119 0.000 2.395 73 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 73 H C 2.262 177.495 175.328 -0.157 0.000 1.070 73 H CA 1.514 57.554 56.048 -0.012 0.000 1.356 73 H CB -0.155 29.734 29.762 0.213 0.000 1.401 73 H HN 0.153 nan 8.280 nan 0.000 0.524 74 V N 0.071 119.988 119.914 0.005 0.000 2.453 74 V HA -0.150 3.970 4.120 -0.001 0.000 0.247 74 V C 2.577 178.616 176.094 -0.092 0.000 1.048 74 V CA 1.709 63.955 62.300 -0.091 0.000 1.049 74 V CB -0.859 30.962 31.823 -0.003 0.000 0.672 74 V HN 0.629 nan 8.190 nan 0.000 0.457 75 G N 0.390 109.100 108.800 -0.150 0.000 2.421 75 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 75 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 75 G C 1.664 176.236 174.900 -0.547 0.000 1.171 75 G CA 0.967 45.916 45.100 -0.252 0.000 0.775 75 G HN 0.558 nan 8.290 nan 0.000 0.543 76 G N 0.092 108.319 108.800 -0.956 0.000 2.491 76 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 76 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 76 G C 1.651 176.185 174.900 -0.609 0.000 1.180 76 G CA 1.328 45.424 45.100 -1.673 0.000 0.774 76 G HN 0.467 nan 8.290 nan 0.000 0.562 77 Y N 1.105 121.202 120.300 -0.339 0.000 2.097 77 Y HA -0.147 4.402 4.550 -0.001 0.000 0.282 77 Y C 2.877 178.759 175.900 -0.030 0.000 1.152 77 Y CA 1.972 60.045 58.100 -0.044 0.000 1.136 77 Y CB -0.454 37.906 38.460 -0.167 0.000 0.975 77 Y HN 0.041 nan 8.280 nan 0.000 0.498 78 V N 0.565 120.417 119.914 -0.104 0.000 2.295 78 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 78 V C 2.481 178.446 176.094 -0.215 0.000 1.049 78 V CA 2.095 64.346 62.300 -0.082 0.000 1.024 78 V CB -0.780 31.038 31.823 -0.007 0.000 0.648 78 V HN 0.463 nan 8.190 nan 0.000 0.447 79 L N -0.944 119.969 121.223 -0.518 0.000 2.056 79 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 79 L C 2.548 178.993 176.870 -0.709 0.000 1.078 79 L CA 1.697 56.017 54.840 -0.867 0.000 0.749 79 L CB -0.725 40.263 42.059 -1.786 0.000 0.901 79 L HN 0.392 nan 8.230 nan 0.000 0.433 80 H N -1.028 117.628 119.070 -0.689 0.000 2.421 80 H HA -0.179 4.376 4.556 -0.001 0.000 0.298 80 H C 1.859 176.714 175.328 -0.788 0.000 1.087 80 H CA 1.370 56.923 56.048 -0.825 0.000 1.330 80 H CB -0.018 28.998 29.762 -1.244 0.000 1.388 80 H HN 0.097 nan 8.280 nan 0.000 0.526 81 L N -0.389 120.640 121.223 -0.324 0.000 1.989 81 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 81 L C 1.521 178.376 176.870 -0.026 0.000 1.071 81 L CA 1.677 56.473 54.840 -0.074 0.000 0.749 81 L CB -0.671 41.300 42.059 -0.147 0.000 0.890 81 L HN 0.126 nan 8.230 nan 0.000 0.431 82 F N -1.642 118.225 119.950 -0.138 0.000 2.325 82 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 82 F C 2.180 177.997 175.800 0.029 0.000 1.090 82 F CA 1.127 59.102 58.000 -0.041 0.000 1.392 82 F CB -0.775 38.192 39.000 -0.055 0.000 1.053 82 F HN 0.149 nan 8.300 nan 0.000 0.521 83 F N -0.352 119.557 119.950 -0.068 0.000 2.075 83 F HA -0.190 4.336 4.527 -0.001 0.000 0.297 83 F C 1.980 177.822 175.800 0.070 0.000 1.113 83 F CA 1.382 59.335 58.000 -0.079 0.000 1.218 83 F CB -1.049 37.762 39.000 -0.315 0.000 0.984 83 F HN -0.017 nan 8.300 nan 0.000 0.472 84 W N 0.211 121.550 121.300 0.065 0.000 2.325 84 W HA -0.130 4.530 4.660 -0.001 0.000 0.299 84 W C 2.625 179.112 176.519 -0.054 0.000 1.215 84 W CA 0.600 57.912 57.345 -0.056 0.000 1.244 84 W CB -1.110 28.321 29.460 -0.049 0.000 1.140 84 W HN 0.179 nan 8.180 nan 0.000 0.523 85 G N 0.608 109.507 108.800 0.165 0.000 2.448 85 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 85 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 85 G C 0.967 175.900 174.900 0.056 0.000 1.135 85 G CA 0.943 46.076 45.100 0.055 0.000 0.784 85 G HN 0.488 nan 8.290 nan 0.000 0.543 86 N N -0.590 118.150 118.700 0.066 0.000 2.320 86 N HA 0.264 5.004 4.740 -0.001 0.000 0.237 86 N C 0.083 175.550 175.510 -0.072 0.000 1.129 86 N CA -0.180 52.874 53.050 0.007 0.000 0.854 86 N CB 0.207 38.722 38.487 0.047 0.000 1.083 86 N HN 0.227 nan 8.380 nan 0.000 0.504 87 M N 0.021 119.613 119.600 -0.013 0.000 2.716 87 M HA 0.625 5.105 4.480 -0.001 0.000 0.307 87 M C -0.040 176.264 176.300 0.006 0.000 1.223 87 M CA -0.799 54.452 55.300 -0.083 0.000 0.871 87 M CB 2.575 35.123 32.600 -0.086 0.000 1.739 87 M HN 0.144 nan 8.290 nan 0.000 0.475 88 G N 0.293 108.986 108.800 -0.179 0.000 2.548 88 G HA2 0.570 4.529 3.960 -0.001 0.000 0.301 88 G HA3 0.570 4.529 3.960 -0.001 0.000 0.301 88 G C -3.369 171.358 174.900 -0.289 0.000 1.349 88 G CA -0.986 43.961 45.100 -0.256 0.000 0.792 88 G HN 0.302 nan 8.290 nan 0.000 0.481 89 P HA 0.214 nan 4.420 nan 0.000 0.263 89 P C 0.900 178.152 177.300 -0.079 0.000 1.175 89 P CA 0.851 63.866 63.100 -0.141 0.000 0.761 89 P CB 1.024 32.672 31.700 -0.086 0.000 0.794 90 A N 3.850 126.658 122.820 -0.020 0.000 1.978 90 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 90 A C 1.471 179.058 177.584 0.005 0.000 1.170 90 A CA 2.165 54.204 52.037 0.003 0.000 0.636 90 A CB -1.255 17.845 19.000 0.166 0.000 0.810 90 A HN 0.685 nan 8.150 nan 0.000 0.448 91 D N -1.382 119.025 120.400 0.012 0.000 2.349 91 D HA 0.031 4.671 4.640 -0.001 0.000 0.224 91 D C 1.188 177.490 176.300 0.003 0.000 1.029 91 D CA 0.867 54.875 54.000 0.013 0.000 0.879 91 D CB 0.029 40.837 40.800 0.014 0.000 0.906 91 D HN 0.598 nan 8.370 nan 0.000 0.528 92 E N -0.943 119.251 120.200 -0.010 0.000 2.539 92 E HA 0.226 4.575 4.350 -0.001 0.000 0.215 92 E C -0.152 176.444 176.600 -0.007 0.000 0.965 92 E CA -0.183 56.213 56.400 -0.006 0.000 1.019 92 E CB 0.735 30.430 29.700 -0.009 0.000 1.059 92 E HN 0.265 nan 8.360 nan 0.000 0.496 93 C N -1.174 118.111 119.300 -0.026 0.000 3.327 93 C HA 0.834 5.293 4.460 -0.001 0.000 0.366 93 C C 1.106 176.081 174.990 -0.024 0.000 2.438 93 C CA -0.151 58.842 59.018 -0.042 0.000 1.438 93 C CB 0.790 28.456 27.740 -0.123 0.000 2.876 93 C HN 0.551 nan 8.230 nan 0.000 0.483 94 G N -0.014 108.751 108.800 -0.058 0.000 2.539 94 G HA2 0.352 4.311 3.960 -0.001 0.000 0.256 94 G HA3 0.352 4.311 3.960 -0.001 0.000 0.256 94 G C 0.598 175.633 174.900 0.226 0.000 1.233 94 G CA 0.415 45.540 45.100 0.043 0.000 0.936 94 G HN 2.803 nan 8.290 nan 0.000 0.571 95 G N -0.821 108.081 108.800 0.170 0.000 2.601 95 G HA2 0.274 4.233 3.960 -0.001 0.000 0.261 95 G HA3 0.274 4.233 3.960 -0.001 0.000 0.261 95 G C 0.050 174.969 174.900 0.031 0.000 1.289 95 G CA 1.564 46.716 45.100 0.086 0.000 0.920 95 G HN 2.205 nan 8.290 nan 0.000 0.571 96 E N 0.284 120.264 120.200 -0.366 0.000 2.320 96 E HA 0.719 5.068 4.350 -0.001 0.000 0.264 96 E C -2.632 173.350 176.600 -1.030 0.000 0.923 96 E CA -2.044 53.721 56.400 -1.060 0.000 0.796 96 E CB 2.518 31.232 29.700 -1.644 0.000 1.262 96 E HN 0.555 nan 8.360 nan 0.000 0.428 97 P HA 0.055 nan 4.420 nan 0.000 0.274 97 P C -0.573 176.453 177.300 -0.457 0.000 1.256 97 P CA -0.259 62.337 63.100 -0.840 0.000 0.795 97 P CB 1.114 32.238 31.700 -0.959 0.000 1.038 98 S N -2.054 113.508 115.700 -0.231 0.000 2.806 98 S HA 0.784 5.253 4.470 -0.001 0.000 0.306 98 S C 0.356 174.920 174.600 -0.061 0.000 1.167 98 S CA -0.028 58.087 58.200 -0.143 0.000 0.847 98 S CB 0.884 64.025 63.200 -0.099 0.000 1.216 98 S HN 0.928 nan 8.310 nan 0.000 0.532 99 G N 1.239 110.023 108.800 -0.028 0.000 2.562 99 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.250 99 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.250 99 G C 0.350 175.291 174.900 0.068 0.000 1.269 99 G CA 0.406 45.519 45.100 0.021 0.000 0.919 99 G HN 0.836 nan 8.290 nan 0.000 0.574 100 K N -0.662 119.821 120.400 0.138 0.000 2.063 100 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 100 K C 2.688 179.529 176.600 0.401 0.000 1.048 100 K CA 1.678 58.133 56.287 0.281 0.000 0.928 100 K CB -0.268 32.397 32.500 0.275 0.000 0.713 100 K HN 0.350 nan 8.250 nan 0.000 0.442 101 L N 1.309 122.710 121.223 0.298 0.000 2.013 101 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 101 L C 2.232 179.055 176.870 -0.077 0.000 1.073 101 L CA 2.028 56.854 54.840 -0.024 0.000 0.753 101 L CB -0.769 41.232 42.059 -0.097 0.000 0.890 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 A N -0.802 121.969 122.820 -0.082 0.000 1.908 102 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 102 A C 2.138 179.705 177.584 -0.028 0.000 1.181 102 A CA 1.999 53.963 52.037 -0.123 0.000 0.627 102 A CB -0.691 18.221 19.000 -0.147 0.000 0.818 102 A HN 0.660 nan 8.150 nan 0.000 0.445 103 E N -1.630 118.592 120.200 0.036 0.000 2.072 103 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 103 E C 1.843 178.447 176.600 0.007 0.000 0.985 103 E CA 1.420 57.831 56.400 0.018 0.000 0.801 103 E CB -0.309 29.402 29.700 0.018 0.000 0.750 103 E HN 0.799 nan 8.360 nan 0.000 0.452 104 Y N 0.824 121.137 120.300 0.022 0.000 2.242 104 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 104 Y C 2.164 178.088 175.900 0.040 0.000 1.137 104 Y CA 0.926 59.046 58.100 0.034 0.000 1.181 104 Y CB -0.050 38.413 38.460 0.005 0.000 0.989 104 Y HN 0.004 nan 8.280 nan 0.000 0.527 105 I N -0.306 120.346 120.570 0.136 0.000 2.286 105 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 105 I C 2.233 178.502 176.117 0.253 0.000 1.115 105 I CA 1.421 62.829 61.300 0.181 0.000 1.392 105 I CB -0.342 37.584 38.000 -0.124 0.000 1.065 105 I HN 0.323 nan 8.210 nan 0.000 0.418 106 E N 1.165 121.437 120.200 0.120 0.000 2.031 106 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 106 E C 2.178 178.826 176.600 0.080 0.000 0.994 106 E CA 1.786 58.244 56.400 0.096 0.000 0.800 106 E CB -0.058 29.662 29.700 0.034 0.000 0.752 106 E HN 0.533 nan 8.360 nan 0.000 0.447 107 K N 0.374 120.789 120.400 0.025 0.000 2.155 107 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 107 K C 1.347 177.942 176.600 -0.008 0.000 1.052 107 K CA 1.626 57.902 56.287 -0.017 0.000 0.948 107 K CB 0.194 32.634 32.500 -0.100 0.000 0.728 107 K HN -0.071 nan 8.250 nan 0.000 0.448 108 D N -0.213 120.189 120.400 0.003 0.000 2.240 108 D HA 0.007 4.647 4.640 -0.001 0.000 0.206 108 D C 1.053 177.155 176.300 -0.330 0.000 0.963 108 D CA 0.905 54.810 54.000 -0.158 0.000 0.863 108 D CB 0.136 40.810 40.800 -0.209 0.000 0.973 108 D HN 0.288 nan 8.370 nan 0.000 0.501 109 F N -0.918 119.101 119.950 0.114 0.000 2.724 109 F HA 0.297 4.824 4.527 -0.001 0.000 0.306 109 F C 1.954 177.802 175.800 0.080 0.000 1.100 109 F CA 0.295 58.369 58.000 0.123 0.000 1.255 109 F CB 1.062 40.171 39.000 0.183 0.000 1.072 109 F HN 0.031 nan 8.300 nan 0.000 0.589 110 G N 0.500 109.420 108.800 0.200 0.000 2.383 110 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.229 110 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.229 110 G C 0.328 175.301 174.900 0.121 0.000 1.089 110 G CA 0.235 45.410 45.100 0.125 0.000 0.640 110 G HN 0.767 nan 8.290 nan 0.000 0.510 111 S N -1.580 114.218 115.700 0.163 0.000 2.611 111 S HA 0.627 5.096 4.470 -0.001 0.000 0.268 111 S C 0.278 174.971 174.600 0.155 0.000 1.156 111 S CA 0.352 58.630 58.200 0.131 0.000 0.817 111 S CB 0.942 64.194 63.200 0.087 0.000 1.122 111 S HN 1.206 nan 8.310 nan 0.000 0.466 112 F N 1.777 121.719 119.950 -0.014 0.000 2.134 112 F HA 0.063 4.590 4.527 -0.001 0.000 0.299 112 F C 2.114 177.892 175.800 -0.036 0.000 1.097 112 F CA 2.242 60.215 58.000 -0.046 0.000 1.264 112 F CB -0.552 38.368 39.000 -0.134 0.000 1.001 112 F HN 0.789 nan 8.300 nan 0.000 0.479 113 E N 0.151 120.296 120.200 -0.091 0.000 2.049 113 E HA -0.263 4.087 4.350 -0.001 0.000 0.198 113 E C 2.234 178.691 176.600 -0.239 0.000 1.007 113 E CA 1.720 57.996 56.400 -0.206 0.000 0.809 113 E CB -0.353 29.307 29.700 -0.066 0.000 0.749 113 E HN 0.199 nan 8.360 nan 0.000 0.450 114 R N 0.010 120.456 120.500 -0.090 0.000 2.083 114 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 114 R C 2.109 178.339 176.300 -0.117 0.000 1.137 114 R CA 1.621 57.704 56.100 -0.027 0.000 0.951 114 R CB -1.030 29.340 30.300 0.116 0.000 0.851 114 R HN 0.288 nan 8.270 nan 0.000 0.434 115 F N 1.178 120.908 119.950 -0.367 0.000 2.065 115 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 115 F C 2.372 177.833 175.800 -0.565 0.000 1.112 115 F CA 2.351 59.885 58.000 -0.776 0.000 1.212 115 F CB -0.604 37.827 39.000 -0.949 0.000 0.975 115 F HN 0.046 nan 8.300 nan 0.000 0.476 116 R N 0.555 120.430 120.500 -1.042 0.000 2.117 116 R HA -0.229 4.110 4.340 -0.001 0.000 0.243 116 R C 2.498 178.404 176.300 -0.657 0.000 1.143 116 R CA 2.011 57.364 56.100 -1.246 0.000 0.968 116 R CB -0.394 29.072 30.300 -1.391 0.000 0.863 116 R HN 0.416 nan 8.270 nan 0.000 0.444 117 K N 0.339 120.473 120.400 -0.444 0.000 2.044 117 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 117 K C 1.736 178.251 176.600 -0.141 0.000 1.049 117 K CA 1.369 57.523 56.287 -0.222 0.000 0.945 117 K CB 0.042 32.450 32.500 -0.155 0.000 0.724 117 K HN 0.228 nan 8.250 nan 0.000 0.440 118 E N -0.146 119.964 120.200 -0.150 0.000 2.058 118 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 118 E C 1.866 178.427 176.600 -0.065 0.000 0.997 118 E CA 1.354 57.722 56.400 -0.055 0.000 0.801 118 E CB -0.192 29.548 29.700 0.067 0.000 0.746 118 E HN 0.274 nan 8.360 nan 0.000 0.450 119 F N 1.310 121.056 119.950 -0.340 0.000 2.171 119 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 119 F C 2.422 178.203 175.800 -0.031 0.000 1.090 119 F CA 1.185 59.053 58.000 -0.219 0.000 1.293 119 F CB 0.024 38.754 39.000 -0.450 0.000 1.013 119 F HN -0.137 nan 8.300 nan 0.000 0.486 120 S N -0.237 115.537 115.700 0.123 0.000 2.368 120 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 120 S C 1.853 176.432 174.600 -0.034 0.000 1.029 120 S CA 1.219 59.493 58.200 0.124 0.000 0.988 120 S CB -0.296 63.015 63.200 0.185 0.000 0.838 120 S HN 0.505 nan 8.310 nan 0.000 0.462 121 Q N 0.813 120.579 119.800 -0.056 0.000 2.119 121 Q HA -0.010 4.329 4.340 -0.001 0.000 0.201 121 Q C 2.482 178.416 176.000 -0.110 0.000 0.972 121 Q CA 1.260 57.021 55.803 -0.070 0.000 0.847 121 Q CB -0.354 28.355 28.738 -0.050 0.000 0.903 121 Q HN 0.583 nan 8.270 nan 0.000 0.433 122 A N 1.244 123.970 122.820 -0.157 0.000 1.933 122 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 122 A C 2.269 179.707 177.584 -0.242 0.000 1.175 122 A CA 1.678 53.593 52.037 -0.203 0.000 0.628 122 A CB -0.677 18.154 19.000 -0.282 0.000 0.814 122 A HN 0.398 nan 8.150 nan 0.000 0.444 123 A N -0.045 122.597 122.820 -0.296 0.000 1.854 123 A HA 0.005 4.325 4.320 -0.001 0.000 0.214 123 A C 2.123 179.599 177.584 -0.180 0.000 1.192 123 A CA 1.397 53.275 52.037 -0.264 0.000 0.611 123 A CB -0.600 18.235 19.000 -0.275 0.000 0.832 123 A HN 0.460 nan 8.150 nan 0.000 0.442 124 I N 0.826 121.311 120.570 -0.142 0.000 2.226 124 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 124 I C 2.594 178.646 176.117 -0.107 0.000 1.100 124 I CA 1.708 62.937 61.300 -0.118 0.000 1.374 124 I CB -0.261 37.687 38.000 -0.087 0.000 1.057 124 I HN 0.488 nan 8.210 nan 0.000 0.413 125 S N 0.919 116.558 115.700 -0.102 0.000 2.603 125 S HA 0.234 4.704 4.470 -0.001 0.000 0.220 125 S C 1.082 175.623 174.600 -0.098 0.000 0.967 125 S CA -0.124 58.023 58.200 -0.088 0.000 0.920 125 S CB -0.430 62.725 63.200 -0.075 0.000 0.773 125 S HN 0.257 nan 8.310 nan 0.000 0.529 126 A N 1.934 124.682 122.820 -0.120 0.000 2.520 126 A HA 0.252 4.571 4.320 -0.001 0.000 0.245 126 A C 0.193 177.694 177.584 -0.139 0.000 1.072 126 A CA -0.303 51.655 52.037 -0.132 0.000 0.761 126 A CB -0.075 18.830 19.000 -0.158 0.000 1.004 126 A HN 0.611 nan 8.150 nan 0.000 0.499 127 E N 2.299 122.419 120.200 -0.133 0.000 2.070 127 E HA 0.427 4.776 4.350 -0.001 0.000 0.282 127 E C 1.029 177.518 176.600 -0.185 0.000 1.104 127 E CA 0.612 56.932 56.400 -0.134 0.000 0.876 127 E CB 0.323 29.958 29.700 -0.109 0.000 1.055 127 E HN 1.231 nan 8.360 nan 0.000 0.401 128 G N 3.335 112.013 108.800 -0.203 0.000 2.553 128 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.242 128 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.242 128 G C -0.145 174.495 174.900 -0.433 0.000 1.277 128 G CA -0.428 44.498 45.100 -0.290 0.000 0.910 128 G HN 0.502 nan 8.290 nan 0.000 0.576 129 S N 0.864 116.149 115.700 -0.693 0.000 2.549 129 S HA 0.583 5.053 4.470 -0.001 0.000 0.283 129 S C 0.851 174.901 174.600 -0.916 0.000 1.320 129 S CA 1.055 58.509 58.200 -1.244 0.000 1.058 129 S CB 0.907 62.746 63.200 -2.269 0.000 0.882 129 S HN 2.249 nan 8.310 nan 0.000 0.498 130 G N 1.193 109.516 108.800 -0.795 0.000 2.336 130 G HA2 0.462 4.421 3.960 -0.001 0.000 0.286 130 G HA3 0.462 4.421 3.960 -0.001 0.000 0.286 130 G C -2.544 172.171 174.900 -0.308 0.000 1.269 130 G CA -0.950 43.988 45.100 -0.271 0.000 0.873 130 G HN 0.575 nan 8.290 nan 0.000 0.494 131 W N -0.366 120.871 121.300 -0.106 0.000 3.107 131 W HA 0.748 5.407 4.660 -0.001 0.000 0.331 131 W C 0.031 176.434 176.519 -0.195 0.000 1.204 131 W CA -0.360 56.902 57.345 -0.139 0.000 1.184 131 W CB 2.248 31.643 29.460 -0.108 0.000 1.421 131 W HN 0.942 nan 8.180 nan 0.000 0.544 132 A N 1.710 124.490 122.820 -0.067 0.000 2.292 132 A HA 0.866 5.185 4.320 -0.001 0.000 0.319 132 A C -1.293 176.300 177.584 0.014 0.000 1.206 132 A CA -0.625 51.240 52.037 -0.286 0.000 0.835 132 A CB 0.778 19.193 19.000 -0.975 0.000 1.164 132 A HN 0.499 nan 8.150 nan 0.000 0.505 133 V N 3.390 123.405 119.914 0.168 0.000 2.638 133 V HA 0.372 4.492 4.120 -0.001 0.000 0.306 133 V C -0.697 175.711 176.094 0.522 0.000 1.052 133 V CA -0.560 61.954 62.300 0.356 0.000 0.885 133 V CB 1.540 33.454 31.823 0.153 0.000 0.999 133 V HN 0.872 nan 8.190 nan 0.000 0.424 134 L N 4.267 125.842 121.223 0.588 0.000 2.312 134 L HA 0.856 5.195 4.340 -0.001 0.000 0.281 134 L C 0.148 177.232 176.870 0.356 0.000 1.070 134 L CA 1.204 56.351 54.840 0.512 0.000 0.805 134 L CB 1.636 43.947 42.059 0.420 0.000 1.174 134 L HN 0.906 nan 8.230 nan 0.000 0.434 135 T N 2.809 117.594 114.554 0.385 0.000 2.647 135 T HA 0.512 4.862 4.350 -0.001 0.000 0.295 135 T C -2.116 172.800 174.700 0.361 0.000 1.126 135 T CA -0.340 61.971 62.100 0.352 0.000 1.040 135 T CB 0.815 69.930 68.868 0.411 0.000 1.472 135 T HN 0.488 nan 8.240 nan 0.000 0.500 136 Y N 0.329 120.688 120.300 0.098 0.000 2.401 136 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 136 Y C -0.760 174.912 175.900 -0.380 0.000 1.071 136 Y CA -1.353 56.688 58.100 -0.098 0.000 1.049 136 Y CB 1.412 39.874 38.460 0.004 0.000 1.239 136 Y HN 0.809 nan 8.280 nan 0.000 0.437 137 C N 8.961 127.545 119.300 -1.193 0.000 2.116 137 C HA 0.202 4.662 4.460 -0.001 0.000 0.367 137 C C 1.426 175.609 174.990 -1.346 0.000 1.039 137 C CA -0.054 58.285 59.018 -1.131 0.000 1.465 137 C CB -1.569 25.711 27.740 -0.767 0.000 1.783 137 C HN 1.091 nan 8.230 nan 0.000 0.470 138 Q N 2.668 121.675 119.800 -1.322 0.000 2.160 138 Q HA -0.376 3.963 4.340 -0.001 0.000 0.219 138 Q C 1.808 177.637 176.000 -0.286 0.000 1.051 138 Q CA 2.294 57.788 55.803 -0.514 0.000 0.929 138 Q CB -0.560 28.032 28.738 -0.242 0.000 1.059 138 Q HN 0.731 nan 8.270 nan 0.000 0.428 139 R N 0.639 120.998 120.500 -0.236 0.000 2.070 139 R HA -0.094 4.246 4.340 -0.001 0.000 0.233 139 R C 2.450 178.712 176.300 -0.064 0.000 1.137 139 R CA 2.245 58.293 56.100 -0.087 0.000 0.945 139 R CB -0.607 29.684 30.300 -0.015 0.000 0.845 139 R HN 0.681 nan 8.270 nan 0.000 0.430 140 T N -3.145 111.351 114.554 -0.096 0.000 3.086 140 T HA 0.127 4.477 4.350 -0.001 0.000 0.250 140 T C 0.067 174.746 174.700 -0.036 0.000 1.074 140 T CA 0.443 62.527 62.100 -0.027 0.000 0.988 140 T CB 0.072 68.969 68.868 0.048 0.000 0.988 140 T HN 0.355 nan 8.240 nan 0.000 0.530 141 D N 0.986 121.308 120.400 -0.129 0.000 2.746 141 D HA -0.164 4.476 4.640 -0.001 0.000 0.236 141 D C -0.439 176.016 176.300 0.258 0.000 1.129 141 D CA 0.551 54.614 54.000 0.105 0.000 0.691 141 D CB -1.174 39.767 40.800 0.234 0.000 1.077 141 D HN 0.662 nan 8.370 nan 0.000 0.432 142 R N -0.054 120.399 120.500 -0.078 0.000 2.686 142 R HA 0.589 4.929 4.340 -0.001 0.000 0.286 142 R C -0.194 176.080 176.300 -0.043 0.000 0.969 142 R CA -1.108 55.005 56.100 0.023 0.000 0.898 142 R CB 1.277 31.562 30.300 -0.025 0.000 1.183 142 R HN 0.062 nan 8.270 nan 0.000 0.456 143 L N 3.435 124.796 121.223 0.230 0.000 2.410 143 L HA 0.276 4.616 4.340 -0.001 0.000 0.273 143 L C -0.333 176.771 176.870 0.391 0.000 1.152 143 L CA 0.557 55.562 54.840 0.275 0.000 0.855 143 L CB 0.165 42.440 42.059 0.359 0.000 1.129 143 L HN 0.425 nan 8.230 nan 0.000 0.463 144 F N 3.372 123.524 119.950 0.336 0.000 2.492 144 F HA 0.528 5.054 4.527 -0.001 0.000 0.327 144 F C 0.318 176.360 175.800 0.404 0.000 1.079 144 F CA -1.133 57.056 58.000 0.314 0.000 0.967 144 F CB 2.094 41.252 39.000 0.263 0.000 1.169 144 F HN 0.239 nan 8.300 nan 0.000 0.472 145 I N 3.947 124.870 120.570 0.589 0.000 2.392 145 I HA 0.381 4.550 4.170 -0.001 0.000 0.295 145 I C -0.410 175.862 176.117 0.258 0.000 0.985 145 I CA -0.686 60.894 61.300 0.467 0.000 1.221 145 I CB 1.724 39.999 38.000 0.458 0.000 1.366 145 I HN 0.482 nan 8.210 nan 0.000 0.467 146 M N 4.821 124.542 119.600 0.203 0.000 2.535 146 M HA 0.504 4.984 4.480 -0.001 0.000 0.314 146 M C -0.796 175.525 176.300 0.034 0.000 1.153 146 M CA -0.745 54.605 55.300 0.083 0.000 0.924 146 M CB 2.074 34.711 32.600 0.062 0.000 1.710 146 M HN 0.471 nan 8.290 nan 0.000 0.451 147 Q N 2.466 122.262 119.800 -0.008 0.000 2.431 147 Q HA 0.475 4.814 4.340 -0.001 0.000 0.249 147 Q C -1.736 174.261 176.000 -0.004 0.000 1.025 147 Q CA -0.520 55.264 55.803 -0.030 0.000 0.835 147 Q CB 1.383 30.084 28.738 -0.062 0.000 1.207 147 Q HN 0.773 nan 8.270 nan 0.000 0.490 148 V N 4.531 124.473 119.914 0.047 0.000 2.432 148 V HA 0.186 4.305 4.120 -0.001 0.000 0.271 148 V C 0.200 176.350 176.094 0.092 0.000 1.046 148 V CA -0.266 62.080 62.300 0.076 0.000 0.945 148 V CB 1.180 33.064 31.823 0.102 0.000 0.992 148 V HN 0.755 nan 8.190 nan 0.000 0.471 149 E N 3.829 124.045 120.200 0.027 0.000 2.319 149 E HA 0.385 4.734 4.350 -0.001 0.000 0.268 149 E C 0.225 176.838 176.600 0.022 0.000 1.050 149 E CA -0.532 55.849 56.400 -0.032 0.000 0.878 149 E CB 1.253 30.909 29.700 -0.073 0.000 1.066 149 E HN 0.600 nan 8.360 nan 0.000 0.406 150 K N 0.326 120.671 120.400 -0.091 0.000 1.888 150 K HA -0.279 4.040 4.320 -0.001 0.000 0.114 150 K C 0.788 177.544 176.600 0.259 0.000 1.252 150 K CA 1.942 58.253 56.287 0.040 0.000 0.446 150 K CB -0.672 31.954 32.500 0.210 0.000 0.566 150 K HN 0.638 nan 8.250 nan 0.000 0.937 151 H N 0.451 119.732 119.070 0.353 0.000 2.784 151 H HA 0.177 4.733 4.556 -0.001 0.000 0.273 151 H C 0.302 175.597 175.328 -0.054 0.000 1.112 151 H CA 0.765 56.850 56.048 0.063 0.000 1.162 151 H CB 0.276 29.861 29.762 -0.294 0.000 1.586 151 H HN 0.577 nan 8.280 nan 0.000 0.548 152 N N -0.748 118.028 118.700 0.126 0.000 1.975 152 N HA -0.005 4.734 4.740 -0.001 0.000 0.220 152 N C -0.922 174.628 175.510 0.066 0.000 1.413 152 N CA 0.100 53.199 53.050 0.081 0.000 0.722 152 N CB 0.229 38.790 38.487 0.123 0.000 1.151 152 N HN -0.143 nan 8.380 nan 0.000 0.557 153 V N 1.748 121.696 119.914 0.058 0.000 2.555 153 V HA 0.455 4.574 4.120 -0.001 0.000 0.302 153 V C -0.061 176.036 176.094 0.005 0.000 1.038 153 V CA -0.642 61.674 62.300 0.027 0.000 0.887 153 V CB 1.427 33.261 31.823 0.018 0.000 0.991 153 V HN 0.295 nan 8.190 nan 0.000 0.434 154 N N 1.040 119.734 118.700 -0.011 0.000 2.758 154 N HA -0.145 4.594 4.740 -0.001 0.000 0.248 154 N C -0.572 174.919 175.510 -0.030 0.000 1.076 154 N CA 1.188 54.221 53.050 -0.028 0.000 0.696 154 N CB -0.769 37.698 38.487 -0.033 0.000 0.979 154 N HN 0.820 nan 8.380 nan 0.000 0.550 155 V N -0.973 118.925 119.914 -0.027 0.000 2.628 155 V HA 0.617 4.736 4.120 -0.001 0.000 0.306 155 V C 0.482 176.543 176.094 -0.055 0.000 1.045 155 V CA -1.000 61.279 62.300 -0.035 0.000 0.905 155 V CB 1.896 33.705 31.823 -0.024 0.000 0.997 155 V HN 0.164 nan 8.190 nan 0.000 0.436 156 I N 8.219 128.727 120.570 -0.104 0.000 2.363 156 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 156 I C -1.825 174.274 176.117 -0.030 0.000 1.075 156 I CA -1.601 59.588 61.300 -0.185 0.000 1.333 156 I CB 1.098 38.759 38.000 -0.565 0.000 1.415 156 I HN 0.559 nan 8.210 nan 0.000 0.502 157 P HA -0.107 nan 4.420 nan 0.000 0.266 157 P C 0.431 177.931 177.300 0.334 0.000 1.195 157 P CA 0.592 63.777 63.100 0.142 0.000 0.768 157 P CB 0.613 32.378 31.700 0.108 0.000 0.838 158 H N -0.641 118.539 119.070 0.183 0.000 4.407 158 H HA -0.163 4.392 4.556 -0.001 0.000 0.114 158 H C -0.537 174.948 175.328 0.262 0.000 0.643 158 H CA 0.427 56.598 56.048 0.205 0.000 1.216 158 H CB -1.396 28.491 29.762 0.208 0.000 0.587 158 H HN 0.252 nan 8.280 nan 0.000 0.633 159 F N 3.425 123.398 119.950 0.038 0.000 2.429 159 F HA 0.346 4.872 4.527 -0.001 0.000 0.348 159 F C 1.324 177.102 175.800 -0.037 0.000 1.109 159 F CA 0.293 58.300 58.000 0.012 0.000 1.232 159 F CB 0.492 39.541 39.000 0.082 0.000 1.157 159 F HN -0.019 nan 8.300 nan 0.000 0.564 160 R N 3.444 123.978 120.500 0.056 0.000 2.643 160 R HA 0.565 4.905 4.340 -0.001 0.000 0.272 160 R C -0.714 175.595 176.300 0.015 0.000 0.995 160 R CA -0.980 55.117 56.100 -0.005 0.000 1.032 160 R CB 1.559 31.851 30.300 -0.013 0.000 1.126 160 R HN 0.531 nan 8.270 nan 0.000 0.505 161 I N 2.939 123.432 120.570 -0.128 0.000 2.371 161 I HA 0.043 4.212 4.170 -0.001 0.000 0.290 161 I C 1.258 177.418 176.117 0.071 0.000 1.028 161 I CA -0.032 61.166 61.300 -0.170 0.000 1.345 161 I CB 0.879 38.429 38.000 -0.749 0.000 1.407 161 I HN 0.459 nan 8.210 nan 0.000 0.501 162 L N 6.168 127.485 121.223 0.156 0.000 2.435 162 L HA 0.371 4.711 4.340 -0.001 0.000 0.195 162 L C 0.273 177.284 176.870 0.234 0.000 1.072 162 L CA 0.466 55.436 54.840 0.217 0.000 0.833 162 L CB 0.415 42.584 42.059 0.183 0.000 1.081 162 L HN 0.445 nan 8.230 nan 0.000 0.485 163 L N 0.227 121.589 121.223 0.232 0.000 2.422 163 L HA 0.640 4.979 4.340 -0.001 0.000 0.264 163 L C -1.793 175.274 176.870 0.328 0.000 0.984 163 L CA -0.430 54.551 54.840 0.235 0.000 0.819 163 L CB 2.999 45.149 42.059 0.152 0.000 1.330 163 L HN -0.280 nan 8.230 nan 0.000 0.410 164 V N 4.472 124.610 119.914 0.373 0.000 2.733 164 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 164 V C -1.243 175.128 176.094 0.460 0.000 1.084 164 V CA -0.553 61.988 62.300 0.403 0.000 0.905 164 V CB 2.527 34.503 31.823 0.255 0.000 1.010 164 V HN 0.539 nan 8.190 nan 0.000 0.424 165 L N 4.558 125.954 121.223 0.288 0.000 2.406 165 L HA 0.652 4.992 4.340 -0.001 0.000 0.270 165 L C -0.622 176.036 176.870 -0.352 0.000 0.982 165 L CA -0.104 54.648 54.840 -0.148 0.000 0.843 165 L CB 1.567 43.338 42.059 -0.481 0.000 1.225 165 L HN 0.674 nan 8.230 nan 0.000 0.412 166 D N 3.269 123.034 120.400 -1.059 0.000 2.390 166 D HA 0.146 4.786 4.640 -0.001 0.000 0.249 166 D C 0.121 176.026 176.300 -0.660 0.000 1.144 166 D CA 0.461 53.534 54.000 -1.545 0.000 0.880 166 D CB 1.707 41.341 40.800 -1.943 0.000 1.182 166 D HN 0.389 nan 8.370 nan 0.000 0.451 167 V N 4.804 124.353 119.914 -0.608 0.000 3.329 167 V HA 0.154 4.274 4.120 -0.001 0.000 0.317 167 V C -0.428 175.543 176.094 -0.205 0.000 1.495 167 V CA -0.631 61.527 62.300 -0.236 0.000 1.105 167 V CB -0.426 31.273 31.823 -0.208 0.000 0.985 167 V HN 0.514 nan 8.190 nan 0.000 0.475 168 W N 1.491 122.399 121.300 -0.653 0.000 2.477 168 W HA -0.018 4.642 4.660 -0.001 0.000 0.339 168 W C 1.617 177.719 176.519 -0.694 0.000 1.195 168 W CA 0.832 57.754 57.345 -0.705 0.000 1.324 168 W CB 0.256 29.072 29.460 -1.074 0.000 1.170 168 W HN 0.310 nan 8.180 nan 0.000 0.570 169 E N 0.633 120.523 120.200 -0.517 0.000 2.153 169 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 169 E C 1.968 178.155 176.600 -0.689 0.000 0.988 169 E CA 1.605 57.533 56.400 -0.787 0.000 0.811 169 E CB -0.317 29.086 29.700 -0.494 0.000 0.746 169 E HN 0.717 nan 8.360 nan 0.000 0.466 170 H N -0.709 118.123 119.070 -0.397 0.000 2.518 170 H HA 0.097 4.652 4.556 -0.001 0.000 0.289 170 H C 1.776 176.803 175.328 -0.501 0.000 1.051 170 H CA 0.596 56.411 56.048 -0.389 0.000 1.280 170 H CB 0.007 29.410 29.762 -0.600 0.000 1.380 170 H HN 0.113 nan 8.280 nan 0.000 0.566 171 A N 0.853 123.446 122.820 -0.379 0.000 2.167 171 A HA -0.033 4.286 4.320 -0.001 0.000 0.214 171 A C 1.298 178.773 177.584 -0.181 0.000 1.151 171 A CA 0.778 52.560 52.037 -0.426 0.000 0.735 171 A CB -0.469 18.387 19.000 -0.239 0.000 0.802 171 A HN 0.786 nan 8.150 nan 0.000 0.467 172 Y N -7.530 112.626 120.300 -0.241 0.000 2.710 172 Y HA 0.346 4.895 4.550 -0.001 0.000 0.278 172 Y C 1.274 177.227 175.900 0.088 0.000 1.014 172 Y CA -0.731 57.285 58.100 -0.140 0.000 1.227 172 Y CB -0.376 37.671 38.460 -0.688 0.000 1.408 172 Y HN 0.004 nan 8.280 nan 0.000 0.580 173 Y N 1.548 121.676 120.300 -0.287 0.000 2.352 173 Y HA -0.070 4.480 4.550 -0.001 0.000 0.292 173 Y C 2.023 177.941 175.900 0.030 0.000 1.136 173 Y CA 1.897 59.929 58.100 -0.113 0.000 1.227 173 Y CB -0.046 38.285 38.460 -0.215 0.000 0.991 173 Y HN 0.229 nan 8.280 nan 0.000 0.545 174 I N -0.514 120.138 120.570 0.137 0.000 2.252 174 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 174 I C 1.570 177.693 176.117 0.009 0.000 1.102 174 I CA 1.543 62.896 61.300 0.088 0.000 1.385 174 I CB -0.258 37.801 38.000 0.099 0.000 1.064 174 I HN 0.130 nan 8.210 nan 0.000 0.414 175 D N -0.437 119.971 120.400 0.013 0.000 2.213 175 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 175 D C 1.238 177.251 176.300 -0.477 0.000 0.961 175 D CA 1.410 55.267 54.000 -0.238 0.000 0.853 175 D CB 0.136 40.764 40.800 -0.286 0.000 0.967 175 D HN 0.393 nan 8.370 nan 0.000 0.496 176 Y N -0.309 120.035 120.300 0.073 0.000 2.563 176 Y HA 0.237 4.787 4.550 -0.001 0.000 0.250 176 Y C 1.098 176.934 175.900 -0.107 0.000 1.126 176 Y CA -0.584 57.540 58.100 0.039 0.000 1.231 176 Y CB 0.647 39.179 38.460 0.120 0.000 1.288 176 Y HN -0.325 nan 8.280 nan 0.000 0.537 177 R N 0.993 121.351 120.500 -0.237 0.000 3.772 177 R HA -0.322 4.017 4.340 -0.001 0.000 0.480 177 R C 1.219 177.043 176.300 -0.794 0.000 0.241 177 R CA 1.821 57.380 56.100 -0.901 0.000 1.508 177 R CB -1.692 28.328 30.300 -0.467 0.000 0.956 177 R HN 0.558 nan 8.270 nan 0.000 0.583 178 N N 1.796 120.269 118.700 -0.377 0.000 2.494 178 N HA -0.034 4.706 4.740 -0.001 0.000 0.182 178 N C 0.654 176.214 175.510 0.083 0.000 1.076 178 N CA 0.890 53.958 53.050 0.030 0.000 0.908 178 N CB 0.107 38.646 38.487 0.087 0.000 0.967 178 N HN 0.229 nan 8.380 nan 0.000 0.449 179 V N 2.369 122.306 119.914 0.039 0.000 2.008 179 V HA 0.146 4.265 4.120 -0.001 0.000 0.262 179 V C 1.889 177.912 176.094 -0.118 0.000 1.580 179 V CA -0.339 61.966 62.300 0.008 0.000 1.515 179 V CB -0.446 31.414 31.823 0.062 0.000 1.474 179 V HN 0.270 nan 8.190 nan 0.000 0.504 180 R N 3.212 123.551 120.500 -0.269 0.000 2.117 180 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 180 R C -0.654 175.438 176.300 -0.346 0.000 1.143 180 R CA 1.912 57.638 56.100 -0.624 0.000 0.968 180 R CB -0.684 29.301 30.300 -0.525 0.000 0.863 180 R HN 0.465 nan 8.270 nan 0.000 0.444 181 P HA -0.100 nan 4.420 nan 0.000 0.217 181 P C 0.298 177.531 177.300 -0.112 0.000 1.150 181 P CA 1.314 64.347 63.100 -0.112 0.000 0.832 181 P CB -0.016 31.649 31.700 -0.059 0.000 0.787 182 D N -1.972 118.350 120.400 -0.130 0.000 2.117 182 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 182 D C 1.845 177.878 176.300 -0.444 0.000 0.982 182 D CA 1.095 55.011 54.000 -0.139 0.000 0.828 182 D CB -0.984 39.849 40.800 0.055 0.000 0.967 182 D HN 0.236 nan 8.370 nan 0.000 0.464 183 Y N 1.444 121.187 120.300 -0.929 0.000 2.145 183 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 183 Y C 2.157 177.821 175.900 -0.393 0.000 1.145 183 Y CA 1.266 58.769 58.100 -0.996 0.000 1.148 183 Y CB -0.335 37.613 38.460 -0.853 0.000 0.981 183 Y HN -0.208 nan 8.280 nan 0.000 0.507 184 V N 0.820 120.546 119.914 -0.315 0.000 2.332 184 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 184 V C 2.368 178.416 176.094 -0.078 0.000 1.055 184 V CA 2.262 64.411 62.300 -0.252 0.000 1.038 184 V CB -0.801 30.971 31.823 -0.085 0.000 0.651 184 V HN 0.409 nan 8.190 nan 0.000 0.450 185 E N 0.923 121.126 120.200 0.005 0.000 2.051 185 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 185 E C 2.147 178.829 176.600 0.136 0.000 0.991 185 E CA 1.717 58.221 56.400 0.173 0.000 0.799 185 E CB -0.597 29.165 29.700 0.103 0.000 0.748 185 E HN 0.499 nan 8.360 nan 0.000 0.449 186 A N -0.088 122.729 122.820 -0.006 0.000 1.978 186 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 186 A C 2.165 179.692 177.584 -0.095 0.000 1.170 186 A CA 1.391 53.452 52.037 0.040 0.000 0.636 186 A CB -0.996 18.093 19.000 0.149 0.000 0.810 186 A HN 0.475 nan 8.150 nan 0.000 0.448 187 F N -0.705 119.019 119.950 -0.378 0.000 2.216 187 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 187 F C 1.677 177.226 175.800 -0.418 0.000 1.085 187 F CA 1.225 58.926 58.000 -0.499 0.000 1.326 187 F CB -0.507 38.056 39.000 -0.728 0.000 1.027 187 F HN 0.395 nan 8.300 nan 0.000 0.497 188 W N 0.910 122.075 121.300 -0.226 0.000 2.611 188 W HA -0.075 4.584 4.660 -0.001 0.000 0.251 188 W C 1.938 178.297 176.519 -0.267 0.000 1.265 188 W CA 0.517 57.718 57.345 -0.240 0.000 1.295 188 W CB -0.576 28.901 29.460 0.028 0.000 1.129 188 W HN -0.019 nan 8.180 nan 0.000 0.630 189 N N 0.807 119.389 118.700 -0.196 0.000 2.457 189 N HA -0.023 4.716 4.740 -0.001 0.000 0.180 189 N C 1.334 176.611 175.510 -0.387 0.000 1.050 189 N CA 1.413 54.260 53.050 -0.339 0.000 0.906 189 N CB -0.092 37.921 38.487 -0.789 0.000 0.968 189 N HN 0.369 nan 8.380 nan 0.000 0.445 190 I N -2.823 117.463 120.570 -0.475 0.000 4.102 190 I HA 0.254 4.423 4.170 -0.001 0.000 0.325 190 I C -0.223 175.573 176.117 -0.534 0.000 1.471 190 I CA -0.332 60.722 61.300 -0.409 0.000 1.133 190 I CB 0.185 38.002 38.000 -0.305 0.000 1.184 190 I HN -0.368 nan 8.210 nan 0.000 0.451 191 V N 3.110 122.566 119.914 -0.764 0.000 2.540 191 V HA -0.026 4.093 4.120 -0.001 0.000 0.297 191 V C 0.636 176.327 176.094 -0.671 0.000 1.024 191 V CA 0.287 62.035 62.300 -0.919 0.000 1.105 191 V CB 0.099 31.184 31.823 -1.231 0.000 0.938 191 V HN 0.444 nan 8.190 nan 0.000 0.482 192 N N 4.044 122.447 118.700 -0.494 0.000 2.719 192 N HA 0.136 4.876 4.740 -0.001 0.000 0.243 192 N C 0.498 175.873 175.510 -0.225 0.000 1.104 192 N CA -0.244 52.648 53.050 -0.263 0.000 0.981 192 N CB 0.235 38.656 38.487 -0.111 0.000 1.290 192 N HN 0.736 nan 8.380 nan 0.000 0.513 193 W N 2.554 123.848 121.300 -0.009 0.000 2.425 193 W HA -0.042 4.617 4.660 -0.001 0.000 0.277 193 W C 1.915 178.438 176.519 0.007 0.000 1.231 193 W CA -0.135 57.211 57.345 0.002 0.000 1.248 193 W CB 0.346 29.792 29.460 -0.023 0.000 1.117 193 W HN 0.340 nan 8.180 nan 0.000 0.568 194 K N 0.565 121.079 120.400 0.191 0.000 2.020 194 K HA -0.242 4.077 4.320 -0.001 0.000 0.212 194 K C 1.636 178.301 176.600 0.107 0.000 1.050 194 K CA 1.929 58.290 56.287 0.123 0.000 0.929 194 K CB -0.961 31.582 32.500 0.073 0.000 0.714 194 K HN 0.161 nan 8.250 nan 0.000 0.443 195 E N 1.096 121.343 120.200 0.078 0.000 2.072 195 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 195 E C 1.958 178.622 176.600 0.107 0.000 0.985 195 E CA 1.042 57.480 56.400 0.064 0.000 0.801 195 E CB -0.150 29.567 29.700 0.029 0.000 0.750 195 E HN 0.031 nan 8.360 nan 0.000 0.452 196 V N 0.871 120.869 119.914 0.140 0.000 2.358 196 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 196 V C 2.202 178.435 176.094 0.231 0.000 1.047 196 V CA 2.135 64.555 62.300 0.200 0.000 1.035 196 V CB -0.630 31.349 31.823 0.259 0.000 0.658 196 V HN 0.283 nan 8.190 nan 0.000 0.452 197 E N 0.162 120.505 120.200 0.238 0.000 2.070 197 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 197 E C 2.291 178.993 176.600 0.170 0.000 1.004 197 E CA 1.907 58.433 56.400 0.210 0.000 0.805 197 E CB -0.209 29.589 29.700 0.163 0.000 0.744 197 E HN 0.552 nan 8.360 nan 0.000 0.451 198 K N 0.916 121.390 120.400 0.122 0.000 2.002 198 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 198 K C 2.151 178.799 176.600 0.081 0.000 1.048 198 K CA 1.374 57.707 56.287 0.076 0.000 0.930 198 K CB 0.001 32.533 32.500 0.053 0.000 0.714 198 K HN -0.037 nan 8.250 nan 0.000 0.438 199 R N -0.416 120.156 120.500 0.120 0.000 2.103 199 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 199 R C 2.296 178.687 176.300 0.150 0.000 1.142 199 R CA 1.824 58.012 56.100 0.146 0.000 0.960 199 R CB -0.516 29.912 30.300 0.214 0.000 0.858 199 R HN 0.267 nan 8.270 nan 0.000 0.439 200 F N 2.157 122.097 119.950 -0.016 0.000 2.325 200 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 200 F C 1.780 177.482 175.800 -0.165 0.000 1.090 200 F CA 1.210 59.142 58.000 -0.113 0.000 1.392 200 F CB 0.002 38.926 39.000 -0.127 0.000 1.053 200 F HN -0.032 nan 8.300 nan 0.000 0.521 201 E N -0.414 119.675 120.200 -0.186 0.000 2.152 201 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 201 E C 1.064 177.523 176.600 -0.235 0.000 0.983 201 E CA 1.058 57.288 56.400 -0.283 0.000 0.818 201 E CB -0.275 29.352 29.700 -0.122 0.000 0.758 201 E HN 0.474 nan 8.360 nan 0.000 0.467 202 D N 0.889 121.208 120.400 -0.135 0.000 2.352 202 D HA -0.014 4.625 4.640 -0.001 0.000 0.232 202 D C 1.512 177.747 176.300 -0.109 0.000 1.055 202 D CA 0.467 54.411 54.000 -0.093 0.000 0.891 202 D CB 0.145 40.928 40.800 -0.029 0.000 0.897 202 D HN 0.403 nan 8.370 nan 0.000 0.529 203 I N -4.485 115.968 120.570 -0.195 0.000 3.966 203 I HA 0.357 4.527 4.170 -0.001 0.000 0.324 203 I C 0.808 176.732 176.117 -0.321 0.000 1.517 203 I CA -0.566 60.625 61.300 -0.181 0.000 1.117 203 I CB -0.103 37.844 38.000 -0.088 0.000 1.190 203 I HN -0.158 nan 8.210 nan 0.000 0.466 204 L N 0.000 120.958 121.223 -0.442 0.000 2.949 204 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 204 L CA 0.000 54.554 54.840 -0.477 0.000 0.813 204 L CB 0.000 41.926 42.059 -0.221 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502