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 2jgz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 M N 2.364 121.929 119.600 -0.060 0.000 2.581 1 M HA 0.343 4.818 4.480 -0.008 0.000 0.224 1 M C 0.862 177.161 176.300 -0.002 0.000 1.171 1 M CA 0.482 55.742 55.300 -0.067 0.000 0.993 1 M CB -1.236 31.158 32.600 -0.344 0.000 1.685 1 M HN 0.357 nan 8.290 nan 0.000 0.479 2 E N 0.636 120.824 120.200 -0.020 0.000 2.204 2 E HA -0.156 4.189 4.350 -0.008 0.000 0.195 2 E C 1.343 177.891 176.600 -0.086 0.000 0.990 2 E CA 0.862 57.234 56.400 -0.046 0.000 0.821 2 E CB 0.088 29.760 29.700 -0.046 0.000 0.750 2 E HN 0.427 nan 8.360 nan 0.000 0.477 3 N N -0.572 118.044 118.700 -0.140 0.000 2.494 3 N HA 0.002 4.737 4.740 -0.008 0.000 0.182 3 N C -0.665 174.538 175.510 -0.511 0.000 1.076 3 N CA 0.544 53.380 53.050 -0.357 0.000 0.908 3 N CB 0.271 38.430 38.487 -0.546 0.000 0.967 3 N HN 0.012 nan 8.380 nan 0.000 0.449 4 F N 0.449 120.335 119.950 -0.106 0.000 2.444 4 F HA 0.374 4.896 4.527 -0.008 0.000 0.342 4 F C 0.491 176.223 175.800 -0.113 0.000 1.121 4 F CA -0.863 57.071 58.000 -0.111 0.000 0.997 4 F CB 1.587 40.501 39.000 -0.144 0.000 1.130 4 F HN -0.256 nan 8.300 nan 0.000 0.454 5 Q N 4.451 124.296 119.800 0.076 0.000 2.341 5 Q HA 0.276 4.611 4.340 -0.008 0.000 0.268 5 Q C -0.999 175.014 176.000 0.021 0.000 1.013 5 Q CA -0.788 55.025 55.803 0.017 0.000 0.798 5 Q CB 1.559 30.289 28.738 -0.014 0.000 1.253 5 Q HN 0.653 nan 8.270 nan 0.000 0.457 6 K N 2.499 122.884 120.400 -0.026 0.000 2.379 6 K HA 0.103 4.418 4.320 -0.008 0.000 0.284 6 K C 0.692 177.296 176.600 0.008 0.000 1.044 6 K CA -0.226 56.037 56.287 -0.040 0.000 0.974 6 K CB 1.227 33.613 32.500 -0.189 0.000 0.962 6 K HN 0.382 nan 8.250 nan 0.000 0.474 7 V N 2.147 122.085 119.914 0.041 0.000 2.672 7 V HA 0.023 4.138 4.120 -0.008 0.000 0.242 7 V C 0.490 176.623 176.094 0.066 0.000 1.059 7 V CA 0.851 63.171 62.300 0.033 0.000 1.081 7 V CB 0.070 31.892 31.823 -0.003 0.000 0.752 7 V HN 0.825 nan 8.190 nan 0.000 0.472 8 E N -0.726 119.544 120.200 0.117 0.000 2.407 8 E HA 0.311 4.656 4.350 -0.008 0.000 0.279 8 E C -1.303 175.419 176.600 0.204 0.000 1.012 8 E CA -0.781 55.699 56.400 0.133 0.000 0.800 8 E CB 1.592 31.342 29.700 0.084 0.000 1.276 8 E HN -0.024 nan 8.360 nan 0.000 0.452 9 K N 1.981 122.465 120.400 0.141 0.000 2.185 9 K HA 0.312 4.627 4.320 -0.008 0.000 0.271 9 K C 0.039 176.650 176.600 0.018 0.000 1.013 9 K CA -0.149 56.154 56.287 0.027 0.000 0.943 9 K CB 1.279 33.767 32.500 -0.021 0.000 0.998 9 K HN 0.443 nan 8.250 nan 0.000 0.468 10 I N 0.160 120.714 120.570 -0.026 0.000 4.390 10 I HA 0.157 4.322 4.170 -0.008 0.000 0.334 10 I C 0.256 176.365 176.117 -0.013 0.000 1.379 10 I CA 0.392 61.708 61.300 0.027 0.000 1.197 10 I CB 0.686 38.759 38.000 0.121 0.000 1.396 10 I HN 0.917 nan 8.210 nan 0.000 0.511 11 G N 0.498 109.259 108.800 -0.064 0.000 2.302 11 G HA2 0.151 4.106 3.960 -0.008 0.000 0.264 11 G HA3 0.151 4.106 3.960 -0.008 0.000 0.264 11 G C -1.522 173.325 174.900 -0.089 0.000 1.335 11 G CA -0.846 44.215 45.100 -0.065 0.000 0.982 11 G HN 0.039 nan 8.290 nan 0.000 0.473 12 E N -0.670 119.487 120.200 -0.072 0.000 2.256 12 E HA 0.602 4.947 4.350 -0.008 0.000 0.268 12 E C 0.412 176.978 176.600 -0.055 0.000 0.877 12 E CA 0.104 56.462 56.400 -0.070 0.000 0.757 12 E CB 1.858 31.516 29.700 -0.070 0.000 1.183 12 E HN 0.905 nan 8.360 nan 0.000 0.418 13 G N 0.111 108.888 108.800 -0.039 0.000 2.511 13 G HA2 0.297 4.252 3.960 -0.008 0.000 0.316 13 G HA3 0.297 4.252 3.960 -0.008 0.000 0.316 13 G C 1.021 175.920 174.900 -0.002 0.000 1.210 13 G CA -0.065 45.025 45.100 -0.016 0.000 0.969 13 G HN 0.557 nan 8.290 nan 0.000 0.492 14 T N -1.908 112.665 114.554 0.032 0.000 2.597 14 T HA -0.281 4.064 4.350 -0.008 0.000 0.267 14 T C 1.636 176.321 174.700 -0.025 0.000 1.053 14 T CA 1.883 64.003 62.100 0.034 0.000 1.165 14 T CB -0.436 68.519 68.868 0.145 0.000 0.863 14 T HN 0.360 nan 8.240 nan 0.000 0.427 15 Y N 1.880 122.174 120.300 -0.010 0.000 2.467 15 Y HA 0.563 5.108 4.550 -0.009 0.000 0.250 15 Y C 1.414 177.304 175.900 -0.017 0.000 1.155 15 Y CA -0.404 57.689 58.100 -0.012 0.000 1.249 15 Y CB 0.780 39.236 38.460 -0.006 0.000 1.146 15 Y HN 0.592 nan 8.280 nan 0.000 0.524 16 G N -0.902 107.946 108.800 0.080 0.000 2.827 16 G HA2 0.487 4.442 3.960 -0.008 0.000 0.296 16 G HA3 0.487 4.442 3.960 -0.008 0.000 0.296 16 G C -1.867 173.020 174.900 -0.021 0.000 1.362 16 G CA -0.604 44.516 45.100 0.034 0.000 0.809 16 G HN -0.165 nan 8.290 nan 0.000 0.522 17 V N -0.069 119.814 119.914 -0.051 0.000 2.555 17 V HA 0.721 4.836 4.120 -0.008 0.000 0.302 17 V C -0.578 175.357 176.094 -0.265 0.000 1.038 17 V CA -0.606 61.594 62.300 -0.167 0.000 0.887 17 V CB 1.539 33.238 31.823 -0.208 0.000 0.991 17 V HN 0.647 nan 8.190 nan 0.000 0.434 18 V N 7.092 126.837 119.914 -0.283 0.000 2.532 18 V HA 0.565 4.680 4.120 -0.008 0.000 0.295 18 V C -0.882 175.025 176.094 -0.312 0.000 1.041 18 V CA -0.549 61.650 62.300 -0.168 0.000 0.926 18 V CB 1.258 33.056 31.823 -0.042 0.000 0.992 18 V HN 0.856 nan 8.190 nan 0.000 0.457 19 Y N 1.461 121.828 120.300 0.111 0.000 2.462 19 Y HA 0.488 5.033 4.550 -0.008 0.000 0.346 19 Y C 0.197 176.163 175.900 0.110 0.000 0.976 19 Y CA -0.911 57.249 58.100 0.101 0.000 1.044 19 Y CB 1.900 40.416 38.460 0.095 0.000 1.230 19 Y HN 0.479 nan 8.280 nan 0.000 0.455 20 K N 2.205 122.751 120.400 0.243 0.000 2.312 20 K HA 0.746 5.061 4.320 -0.008 0.000 0.287 20 K C -0.998 175.652 176.600 0.083 0.000 1.062 20 K CA -0.144 56.205 56.287 0.104 0.000 0.934 20 K CB 0.360 32.850 32.500 -0.017 0.000 1.027 20 K HN 0.824 nan 8.250 nan 0.000 0.478 21 A N 4.219 127.074 122.820 0.058 0.000 2.498 21 A HA 0.591 4.906 4.320 -0.008 0.000 0.298 21 A C -1.283 176.354 177.584 0.089 0.000 1.075 21 A CA -1.094 50.989 52.037 0.076 0.000 0.714 21 A CB 1.143 20.203 19.000 0.100 0.000 1.299 21 A HN 0.916 nan 8.150 nan 0.000 0.407 22 R N 1.397 121.948 120.500 0.086 0.000 2.589 22 R HA 0.528 4.863 4.340 -0.008 0.000 0.293 22 R C -0.644 175.683 176.300 0.044 0.000 0.963 22 R CA -0.780 55.354 56.100 0.057 0.000 0.905 22 R CB 1.130 31.424 30.300 -0.011 0.000 1.144 22 R HN 0.531 nan 8.270 nan 0.000 0.459 23 N N 2.622 121.305 118.700 -0.028 0.000 2.405 23 N HA 0.007 4.742 4.740 -0.008 0.000 0.260 23 N C 0.002 175.384 175.510 -0.214 0.000 1.152 23 N CA 0.127 53.009 53.050 -0.281 0.000 0.948 23 N CB 1.016 39.358 38.487 -0.240 0.000 1.111 23 N HN 0.683 nan 8.380 nan 0.000 0.485 24 K N 3.009 123.262 120.400 -0.244 0.000 2.074 24 K HA -0.139 4.176 4.320 -0.008 0.000 0.209 24 K C 1.616 178.132 176.600 -0.140 0.000 1.048 24 K CA 1.368 57.559 56.287 -0.160 0.000 0.926 24 K CB 0.137 32.546 32.500 -0.152 0.000 0.713 24 K HN 0.535 nan 8.250 nan 0.000 0.444 25 L N -0.046 121.074 121.223 -0.173 0.000 1.993 25 L HA -0.145 4.189 4.340 -0.008 0.000 0.206 25 L C 2.755 179.566 176.870 -0.098 0.000 1.074 25 L CA 1.890 56.653 54.840 -0.127 0.000 0.746 25 L CB -1.087 40.890 42.059 -0.137 0.000 0.896 25 L HN 0.366 nan 8.230 nan 0.000 0.435 26 T N -3.388 111.104 114.554 -0.104 0.000 3.067 26 T HA 0.172 4.517 4.350 -0.008 0.000 0.257 26 T C 1.478 176.148 174.700 -0.050 0.000 1.105 26 T CA 0.651 62.711 62.100 -0.066 0.000 1.104 26 T CB 0.514 69.350 68.868 -0.053 0.000 0.925 26 T HN 0.584 nan 8.240 nan 0.000 0.498 27 G N 0.970 109.733 108.800 -0.060 0.000 2.179 27 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.260 27 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.260 27 G C -0.120 174.766 174.900 -0.023 0.000 0.977 27 G CA 0.278 45.353 45.100 -0.041 0.000 0.641 27 G HN 0.760 nan 8.290 nan 0.000 0.533 28 E N 0.186 120.379 120.200 -0.012 0.000 2.413 28 E HA 0.358 4.703 4.350 -0.008 0.000 0.263 28 E C 0.028 176.653 176.600 0.041 0.000 1.015 28 E CA -0.075 56.340 56.400 0.025 0.000 0.916 28 E CB 0.754 30.482 29.700 0.046 0.000 0.947 28 E HN 0.148 nan 8.360 nan 0.000 0.440 29 V N 5.462 125.401 119.914 0.043 0.000 2.370 29 V HA 0.272 4.387 4.120 -0.008 0.000 0.283 29 V C 0.183 176.329 176.094 0.086 0.000 1.023 29 V CA -0.450 61.848 62.300 -0.003 0.000 0.857 29 V CB 1.048 32.790 31.823 -0.134 0.000 0.985 29 V HN 0.506 nan 8.190 nan 0.000 0.443 30 V N 2.282 122.266 119.914 0.116 0.000 3.126 30 V HA 1.052 5.167 4.120 -0.008 0.000 0.314 30 V C -0.076 176.159 176.094 0.234 0.000 1.138 30 V CA -0.988 61.440 62.300 0.213 0.000 1.034 30 V CB 2.034 33.979 31.823 0.203 0.000 1.075 30 V HN 0.975 nan 8.190 nan 0.000 0.442 31 A N 2.261 125.274 122.820 0.322 0.000 2.317 31 A HA 0.893 5.208 4.320 -0.008 0.000 0.327 31 A C -0.691 177.067 177.584 0.290 0.000 1.178 31 A CA -0.754 51.485 52.037 0.336 0.000 0.817 31 A CB 0.808 20.032 19.000 0.373 0.000 1.189 31 A HN 1.002 nan 8.150 nan 0.000 0.489 32 L N 2.255 123.643 121.223 0.276 0.000 2.305 32 L HA 0.443 4.778 4.340 -0.008 0.000 0.284 32 L C -0.082 176.991 176.870 0.339 0.000 1.013 32 L CA -0.487 54.523 54.840 0.283 0.000 0.819 32 L CB 1.627 43.847 42.059 0.269 0.000 1.227 32 L HN 0.635 nan 8.230 nan 0.000 0.417 33 K N 3.685 124.286 120.400 0.334 0.000 2.201 33 K HA 0.372 4.687 4.320 -0.008 0.000 0.278 33 K C -0.557 176.129 176.600 0.143 0.000 1.027 33 K CA -0.650 55.782 56.287 0.242 0.000 0.909 33 K CB 1.921 34.599 32.500 0.295 0.000 1.062 33 K HN 0.402 nan 8.250 nan 0.000 0.465 34 K N 4.117 124.551 120.400 0.057 0.000 2.244 34 K HA 0.359 4.674 4.320 -0.008 0.000 0.260 34 K C -1.210 175.313 176.600 -0.129 0.000 0.951 34 K CA -0.708 55.460 56.287 -0.199 0.000 0.826 34 K CB 0.894 33.298 32.500 -0.159 0.000 1.108 34 K HN 0.433 nan 8.250 nan 0.000 0.433 35 I N 4.470 124.926 120.570 -0.189 0.000 2.410 35 I HA 0.342 4.507 4.170 -0.008 0.000 0.286 35 I C 0.386 176.452 176.117 -0.085 0.000 1.009 35 I CA -0.649 60.607 61.300 -0.073 0.000 1.111 35 I CB 1.539 39.513 38.000 -0.043 0.000 1.262 35 I HN 0.445 nan 8.210 nan 0.000 0.443 36 R N 5.190 125.673 120.500 -0.027 0.000 2.774 36 R HA 0.395 4.730 4.340 -0.008 0.000 0.269 36 R C 0.322 176.630 176.300 0.013 0.000 1.068 36 R CA -0.038 56.060 56.100 -0.004 0.000 1.180 36 R CB 0.711 31.023 30.300 0.021 0.000 1.077 36 R HN 0.654 nan 8.270 nan 0.000 0.513 37 L N 0.549 121.788 121.223 0.025 0.000 3.515 37 L HA 0.070 4.405 4.340 -0.008 0.000 0.322 37 L C 0.538 177.427 176.870 0.030 0.000 1.225 37 L CA 0.068 54.923 54.840 0.025 0.000 1.104 37 L CB 0.345 42.423 42.059 0.031 0.000 1.506 37 L HN 0.582 nan 8.230 nan 0.000 0.624 38 D N -1.892 118.529 120.400 0.034 0.000 2.394 38 D HA -0.115 4.519 4.640 -0.008 0.000 0.226 38 D C 1.851 178.169 176.300 0.029 0.000 0.990 38 D CA 1.286 55.305 54.000 0.031 0.000 0.902 38 D CB -0.469 40.351 40.800 0.032 0.000 1.038 38 D HN 0.102 nan 8.370 nan 0.000 0.499 39 T N -1.936 112.637 114.554 0.032 0.000 2.946 39 T HA -0.129 4.216 4.350 -0.008 0.000 0.271 39 T C 0.682 175.407 174.700 0.043 0.000 1.104 39 T CA 0.638 62.759 62.100 0.035 0.000 1.114 39 T CB -0.360 68.530 68.868 0.037 0.000 0.867 39 T HN -0.059 nan 8.240 nan 0.000 0.513 40 E N 1.555 121.780 120.200 0.041 0.000 2.001 40 E HA 0.198 4.543 4.350 -0.008 0.000 0.279 40 E C 0.927 177.543 176.600 0.026 0.000 1.045 40 E CA -0.073 56.352 56.400 0.042 0.000 0.833 40 E CB 1.338 31.054 29.700 0.027 0.000 1.077 40 E HN 0.302 nan 8.360 nan 0.000 0.397 41 T N 2.196 116.768 114.554 0.030 0.000 2.857 41 T HA -0.095 4.250 4.350 -0.008 0.000 0.266 41 T C 0.825 175.533 174.700 0.013 0.000 1.048 41 T CA 1.024 63.137 62.100 0.022 0.000 1.139 41 T CB 0.294 69.177 68.868 0.025 0.000 0.874 41 T HN 0.177 nan 8.240 nan 0.000 0.455 42 E N 0.784 120.991 120.200 0.013 0.000 2.403 42 E HA 0.310 4.655 4.350 -0.008 0.000 0.188 42 E C 1.308 177.897 176.600 -0.018 0.000 1.056 42 E CA 0.433 56.833 56.400 0.001 0.000 0.892 42 E CB -0.089 29.614 29.700 0.006 0.000 1.049 42 E HN 0.681 nan 8.360 nan 0.000 0.465 43 G N 0.686 109.473 108.800 -0.020 0.000 2.498 43 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.245 43 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.245 43 G C -0.014 174.848 174.900 -0.064 0.000 1.204 43 G CA -0.237 44.839 45.100 -0.040 0.000 0.933 43 G HN 0.115 nan 8.290 nan 0.000 0.574 44 V N 3.565 123.427 119.914 -0.086 0.000 2.479 44 V HA 0.369 4.484 4.120 -0.008 0.000 0.281 44 V C -1.277 174.726 176.094 -0.151 0.000 1.031 44 V CA -0.246 61.983 62.300 -0.118 0.000 1.038 44 V CB 0.770 32.524 31.823 -0.114 0.000 0.981 44 V HN 0.610 nan 8.190 nan 0.000 0.478 45 P HA 0.091 nan 4.420 nan 0.000 0.268 45 P C 0.964 178.101 177.300 -0.272 0.000 1.208 45 P CA -0.013 62.869 63.100 -0.364 0.000 0.777 45 P CB 0.539 31.679 31.700 -0.933 0.000 0.875 46 S N 0.461 116.050 115.700 -0.184 0.000 2.382 46 S HA -0.199 4.266 4.470 -0.008 0.000 0.228 46 S C 1.777 176.320 174.600 -0.095 0.000 1.027 46 S CA 1.859 60.000 58.200 -0.099 0.000 0.991 46 S CB -1.892 61.285 63.200 -0.038 0.000 0.823 46 S HN 0.652 nan 8.310 nan 0.000 0.469 47 T N 1.352 115.827 114.554 -0.131 0.000 2.684 47 T HA -0.047 4.298 4.350 -0.008 0.000 0.267 47 T C 2.026 176.687 174.700 -0.065 0.000 1.036 47 T CA 1.359 63.422 62.100 -0.061 0.000 1.148 47 T CB -1.059 67.808 68.868 -0.001 0.000 0.863 47 T HN 0.559 nan 8.240 nan 0.000 0.436 48 A N 1.476 124.207 122.820 -0.147 0.000 1.902 48 A HA 0.085 4.400 4.320 -0.008 0.000 0.217 48 A C 2.445 179.991 177.584 -0.063 0.000 1.181 48 A CA 1.469 53.448 52.037 -0.097 0.000 0.623 48 A CB -0.942 17.966 19.000 -0.152 0.000 0.818 48 A HN 0.582 nan 8.150 nan 0.000 0.443 49 I N -0.860 119.664 120.570 -0.077 0.000 2.163 49 I HA -0.320 3.844 4.170 -0.008 0.000 0.243 49 I C 2.861 178.963 176.117 -0.024 0.000 1.085 49 I CA 1.722 62.992 61.300 -0.050 0.000 1.347 49 I CB -0.258 37.712 38.000 -0.050 0.000 1.044 49 I HN 0.308 nan 8.210 nan 0.000 0.408 50 R N 0.161 120.653 120.500 -0.013 0.000 2.062 50 R HA -0.192 4.143 4.340 -0.008 0.000 0.231 50 R C 2.288 178.608 176.300 0.034 0.000 1.136 50 R CA 1.605 57.713 56.100 0.013 0.000 0.948 50 R CB -0.434 29.879 30.300 0.022 0.000 0.845 50 R HN 0.387 nan 8.270 nan 0.000 0.430 51 E N 1.141 121.370 120.200 0.048 0.000 2.058 51 E HA -0.225 4.120 4.350 -0.008 0.000 0.194 51 E C 1.909 178.534 176.600 0.043 0.000 0.997 51 E CA 1.464 57.916 56.400 0.086 0.000 0.801 51 E CB -0.067 29.705 29.700 0.119 0.000 0.746 51 E HN 0.292 nan 8.360 nan 0.000 0.450 52 I N 0.468 121.049 120.570 0.018 0.000 2.286 52 I HA -0.227 3.938 4.170 -0.008 0.000 0.248 52 I C 2.721 178.824 176.117 -0.023 0.000 1.115 52 I CA 0.990 62.283 61.300 -0.012 0.000 1.392 52 I CB -0.302 37.681 38.000 -0.027 0.000 1.065 52 I HN 0.125 nan 8.210 nan 0.000 0.418 53 S N 0.799 116.491 115.700 -0.013 0.000 2.383 53 S HA -0.049 4.416 4.470 -0.008 0.000 0.227 53 S C 1.991 176.584 174.600 -0.011 0.000 1.026 53 S CA 1.158 59.350 58.200 -0.012 0.000 0.981 53 S CB -0.145 63.051 63.200 -0.006 0.000 0.818 53 S HN 0.327 nan 8.310 nan 0.000 0.472 54 L N 0.428 121.647 121.223 -0.008 0.000 2.162 54 L HA 0.071 4.406 4.340 -0.008 0.000 0.205 54 L C 2.174 178.990 176.870 -0.092 0.000 1.086 54 L CA 0.276 55.108 54.840 -0.014 0.000 0.778 54 L CB -0.365 41.720 42.059 0.044 0.000 0.928 54 L HN 0.280 nan 8.230 nan 0.000 0.446 55 L N 0.050 121.192 121.223 -0.135 0.000 2.093 55 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 55 L C 2.536 179.348 176.870 -0.098 0.000 1.085 55 L CA 1.628 56.360 54.840 -0.180 0.000 0.755 55 L CB -0.864 41.122 42.059 -0.122 0.000 0.904 55 L HN 0.144 nan 8.230 nan 0.000 0.435 56 K N -0.291 120.071 120.400 -0.063 0.000 2.147 56 K HA -0.162 4.152 4.320 -0.008 0.000 0.205 56 K C 1.955 178.547 176.600 -0.013 0.000 1.049 56 K CA 1.107 57.370 56.287 -0.039 0.000 0.936 56 K CB -0.047 32.434 32.500 -0.032 0.000 0.722 56 K HN 0.498 nan 8.250 nan 0.000 0.446 57 E N 0.449 120.647 120.200 -0.004 0.000 2.033 57 E HA -0.001 4.344 4.350 -0.008 0.000 0.189 57 E C 0.421 177.060 176.600 0.065 0.000 0.979 57 E CA 0.258 56.680 56.400 0.036 0.000 0.802 57 E CB 0.091 29.817 29.700 0.044 0.000 0.763 57 E HN 0.136 nan 8.360 nan 0.000 0.449 58 L N 1.872 123.115 121.223 0.033 0.000 2.349 58 L HA 0.214 4.549 4.340 -0.008 0.000 0.275 58 L C 0.232 177.105 176.870 0.004 0.000 1.115 58 L CA -0.105 54.793 54.840 0.096 0.000 0.820 58 L CB 0.399 42.482 42.059 0.040 0.000 1.135 58 L HN 0.101 nan 8.230 nan 0.000 0.445 59 N N 2.668 121.349 118.700 -0.032 0.000 2.875 59 N HA 0.202 4.937 4.740 -0.008 0.000 0.253 59 N C -1.651 173.670 175.510 -0.315 0.000 1.296 59 N CA -0.569 52.414 53.050 -0.112 0.000 0.816 59 N CB 0.928 39.409 38.487 -0.011 0.000 1.504 59 N HN 0.808 nan 8.380 nan 0.000 0.582 60 H N 2.850 121.639 119.070 -0.469 0.000 3.085 60 H HA 0.350 4.901 4.556 -0.008 0.000 0.356 60 H C -2.009 173.138 175.328 -0.302 0.000 1.178 60 H CA -0.927 54.768 56.048 -0.588 0.000 1.214 60 H CB 1.962 31.090 29.762 -1.057 0.000 1.881 60 H HN 0.191 nan 8.280 nan 0.000 0.538 61 P HA -0.154 nan 4.420 nan 0.000 0.218 61 P C -0.291 176.970 177.300 -0.066 0.000 1.146 61 P CA 1.445 64.374 63.100 -0.285 0.000 0.820 61 P CB 0.176 31.660 31.700 -0.361 0.000 0.778 62 N N -1.193 117.631 118.700 0.207 0.000 2.338 62 N HA 0.278 5.013 4.740 -0.008 0.000 0.251 62 N C -0.144 175.431 175.510 0.108 0.000 1.199 62 N CA -0.166 52.997 53.050 0.188 0.000 0.879 62 N CB 0.336 38.945 38.487 0.204 0.000 1.159 62 N HN 0.128 nan 8.380 nan 0.000 0.514 63 I N 0.881 121.494 120.570 0.072 0.000 2.545 63 I HA 0.244 4.409 4.170 -0.008 0.000 0.292 63 I C 0.035 176.166 176.117 0.024 0.000 1.040 63 I CA -1.467 59.865 61.300 0.053 0.000 1.068 63 I CB 2.086 40.079 38.000 -0.011 0.000 1.251 63 I HN -0.166 nan 8.210 nan 0.000 0.424 64 V N 2.617 122.566 119.914 0.058 0.000 2.720 64 V HA 0.047 4.162 4.120 -0.008 0.000 0.307 64 V C 0.279 176.428 176.094 0.093 0.000 1.071 64 V CA -0.433 61.913 62.300 0.076 0.000 1.199 64 V CB -0.362 31.516 31.823 0.093 0.000 0.900 64 V HN 0.626 nan 8.190 nan 0.000 0.494 65 K N 3.841 124.308 120.400 0.110 0.000 2.349 65 K HA 0.422 4.737 4.320 -0.008 0.000 0.288 65 K C -0.495 176.184 176.600 0.132 0.000 1.058 65 K CA -0.277 56.059 56.287 0.082 0.000 0.953 65 K CB 0.838 33.370 32.500 0.054 0.000 0.997 65 K HN 0.693 nan 8.250 nan 0.000 0.477 66 L N 5.578 126.799 121.223 -0.004 0.000 2.281 66 L HA 0.195 4.530 4.340 -0.008 0.000 0.285 66 L C 0.063 176.835 176.870 -0.164 0.000 1.074 66 L CA 0.458 55.145 54.840 -0.254 0.000 0.817 66 L CB 0.547 42.424 42.059 -0.303 0.000 1.168 66 L HN 0.782 nan 8.230 nan 0.000 0.434 67 L N 2.942 124.060 121.223 -0.174 0.000 2.408 67 L HA 0.338 4.673 4.340 -0.008 0.000 0.215 67 L C -0.038 176.790 176.870 -0.070 0.000 1.081 67 L CA 0.259 55.057 54.840 -0.070 0.000 0.840 67 L CB 0.116 42.171 42.059 -0.008 0.000 1.002 67 L HN 0.619 nan 8.230 nan 0.000 0.468 68 D N -1.835 118.488 120.400 -0.129 0.000 2.683 68 D HA 0.356 4.991 4.640 -0.008 0.000 0.246 68 D C -1.569 174.661 176.300 -0.118 0.000 1.238 68 D CA -0.132 53.819 54.000 -0.082 0.000 0.759 68 D CB 2.822 43.612 40.800 -0.016 0.000 1.349 68 D HN -0.370 nan 8.370 nan 0.000 0.426 69 V N 2.346 122.225 119.914 -0.059 0.000 2.525 69 V HA 0.572 4.687 4.120 -0.008 0.000 0.299 69 V C -0.243 175.868 176.094 0.029 0.000 1.034 69 V CA -0.548 61.733 62.300 -0.032 0.000 0.863 69 V CB 1.598 33.399 31.823 -0.038 0.000 0.999 69 V HN 0.408 nan 8.190 nan 0.000 0.423 70 I N 4.167 124.782 120.570 0.076 0.000 2.439 70 I HA 0.371 4.536 4.170 -0.008 0.000 0.285 70 I C -0.188 176.052 176.117 0.205 0.000 1.021 70 I CA -0.379 60.990 61.300 0.114 0.000 1.091 70 I CB 1.510 39.555 38.000 0.075 0.000 1.242 70 I HN 0.702 nan 8.210 nan 0.000 0.439 71 H N 5.699 124.812 119.070 0.072 0.000 2.741 71 H HA 0.202 4.753 4.556 -0.008 0.000 0.282 71 H C -0.603 174.775 175.328 0.084 0.000 1.122 71 H CA -0.226 55.865 56.048 0.072 0.000 1.293 71 H CB 1.073 30.857 29.762 0.036 0.000 1.415 71 H HN 0.471 nan 8.280 nan 0.000 0.472 72 T N 5.246 119.796 114.554 -0.007 0.000 3.579 72 T HA 0.009 4.354 4.350 -0.008 0.000 0.328 72 T C 0.424 175.019 174.700 -0.176 0.000 1.481 72 T CA -0.509 61.555 62.100 -0.059 0.000 1.144 72 T CB -0.533 68.412 68.868 0.127 0.000 1.205 72 T HN 0.719 nan 8.240 nan 0.000 0.812 73 E N 2.841 122.760 120.200 -0.468 0.000 2.328 73 E HA -0.199 4.146 4.350 -0.008 0.000 0.194 73 E C 0.507 177.063 176.600 -0.072 0.000 1.402 73 E CA 0.810 56.895 56.400 -0.524 0.000 1.094 73 E CB -0.445 29.068 29.700 -0.311 0.000 1.119 73 E HN 0.668 nan 8.360 nan 0.000 0.732 74 N N -1.759 116.958 118.700 0.029 0.000 1.850 74 N HA 0.118 4.853 4.740 -0.008 0.000 0.230 74 N C -0.496 175.082 175.510 0.114 0.000 1.419 74 N CA -0.208 52.902 53.050 0.100 0.000 0.762 74 N CB 0.680 39.203 38.487 0.059 0.000 1.047 74 N HN -0.072 nan 8.380 nan 0.000 0.503 75 K N 0.177 120.656 120.400 0.133 0.000 2.433 75 K HA 0.654 4.969 4.320 -0.008 0.000 0.252 75 K C -1.761 174.919 176.600 0.132 0.000 1.015 75 K CA -0.872 55.452 56.287 0.061 0.000 0.860 75 K CB 2.421 34.909 32.500 -0.021 0.000 1.359 75 K HN -0.108 nan 8.250 nan 0.000 0.452 76 L N 1.828 123.023 121.223 -0.047 0.000 2.404 76 L HA 0.440 4.775 4.340 -0.008 0.000 0.272 76 L C -1.978 174.827 176.870 -0.108 0.000 0.980 76 L CA -0.263 54.593 54.840 0.028 0.000 0.836 76 L CB 0.867 42.931 42.059 0.007 0.000 1.238 76 L HN 0.506 nan 8.230 nan 0.000 0.408 77 Y N 5.124 125.437 120.300 0.023 0.000 2.341 77 Y HA 0.600 5.145 4.550 -0.008 0.000 0.337 77 Y C -0.297 175.564 175.900 -0.066 0.000 1.014 77 Y CA -0.541 57.550 58.100 -0.016 0.000 1.111 77 Y CB 1.666 40.087 38.460 -0.064 0.000 1.194 77 Y HN 0.386 nan 8.280 nan 0.000 0.462 78 L N 4.500 125.762 121.223 0.065 0.000 2.296 78 L HA 0.530 4.865 4.340 -0.008 0.000 0.286 78 L C -0.870 175.879 176.870 -0.202 0.000 1.023 78 L CA -1.049 53.717 54.840 -0.122 0.000 0.812 78 L CB 1.272 43.266 42.059 -0.108 0.000 1.223 78 L HN 0.324 nan 8.230 nan 0.000 0.421 79 V N 4.133 123.842 119.914 -0.343 0.000 2.311 79 V HA 0.355 4.470 4.120 -0.008 0.000 0.275 79 V C -0.229 175.668 176.094 -0.329 0.000 1.022 79 V CA -0.269 61.872 62.300 -0.266 0.000 0.830 79 V CB 0.759 32.438 31.823 -0.239 0.000 1.012 79 V HN 0.390 nan 8.190 nan 0.000 0.452 80 F N 2.779 122.750 119.950 0.036 0.000 2.425 80 F HA 0.443 4.965 4.527 -0.008 0.000 0.331 80 F C 1.053 176.909 175.800 0.094 0.000 1.085 80 F CA -0.896 57.138 58.000 0.057 0.000 1.028 80 F CB 1.182 40.219 39.000 0.063 0.000 1.177 80 F HN 0.633 nan 8.300 nan 0.000 0.487 81 E N 1.435 121.807 120.200 0.287 0.000 2.458 81 E HA -0.039 4.306 4.350 -0.008 0.000 0.264 81 E C -1.253 175.520 176.600 0.287 0.000 1.097 81 E CA -0.205 56.337 56.400 0.235 0.000 0.973 81 E CB 0.565 30.360 29.700 0.158 0.000 0.963 81 E HN 0.484 nan 8.360 nan 0.000 0.451 82 F N 2.469 122.489 119.950 0.116 0.000 2.436 82 F HA 0.383 4.905 4.527 -0.008 0.000 0.340 82 F C -1.482 174.372 175.800 0.089 0.000 1.113 82 F CA -1.195 56.867 58.000 0.103 0.000 1.022 82 F CB 0.911 39.974 39.000 0.105 0.000 1.128 82 F HN 0.272 nan 8.300 nan 0.000 0.466 83 L N 6.685 127.452 121.223 -0.759 0.000 2.362 83 L HA 0.252 4.587 4.340 -0.008 0.000 0.275 83 L C 0.626 176.942 176.870 -0.924 0.000 0.998 83 L CA -0.602 53.887 54.840 -0.584 0.000 0.820 83 L CB 1.165 43.055 42.059 -0.281 0.000 1.270 83 L HN 0.890 nan 8.230 nan 0.000 0.415 84 H N 0.439 119.129 119.070 -0.634 0.000 2.551 84 H HA 0.248 4.799 4.556 -0.008 0.000 0.266 84 H C 0.402 175.642 175.328 -0.147 0.000 0.964 84 H CA 0.052 55.892 56.048 -0.347 0.000 1.180 84 H CB 0.845 30.629 29.762 0.036 0.000 1.408 84 H HN 0.560 nan 8.280 nan 0.000 0.563 85 Q N 1.066 120.525 119.800 -0.569 0.000 2.501 85 Q HA 0.305 4.640 4.340 -0.008 0.000 0.288 85 Q C -1.888 173.941 176.000 -0.285 0.000 1.051 85 Q CA -0.753 54.769 55.803 -0.469 0.000 0.788 85 Q CB 2.413 30.753 28.738 -0.663 0.000 1.469 85 Q HN 0.518 nan 8.270 nan 0.000 0.416 86 D N 0.441 120.731 120.400 -0.182 0.000 2.493 86 D HA 0.241 4.876 4.640 -0.008 0.000 0.239 86 D C 0.072 176.316 176.300 -0.093 0.000 1.049 86 D CA -0.772 53.134 54.000 -0.156 0.000 1.008 86 D CB 0.638 41.361 40.800 -0.128 0.000 1.398 86 D HN 0.473 nan 8.370 nan 0.000 0.513 87 L N 0.516 121.670 121.223 -0.114 0.000 2.083 87 L HA -0.013 4.322 4.340 -0.008 0.000 0.209 87 L C 2.061 178.973 176.870 0.070 0.000 1.083 87 L CA 1.782 56.601 54.840 -0.035 0.000 0.752 87 L CB -0.623 41.375 42.059 -0.101 0.000 0.899 87 L HN 0.623 nan 8.230 nan 0.000 0.433 88 K N -0.504 119.907 120.400 0.018 0.000 2.032 88 K HA -0.248 4.067 4.320 -0.008 0.000 0.209 88 K C 2.203 178.837 176.600 0.057 0.000 1.048 88 K CA 1.813 58.125 56.287 0.041 0.000 0.927 88 K CB -0.007 32.500 32.500 0.011 0.000 0.712 88 K HN 0.295 nan 8.250 nan 0.000 0.441 89 K N -0.293 120.135 120.400 0.047 0.000 2.025 89 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 89 K C 1.964 178.616 176.600 0.085 0.000 1.049 89 K CA 1.477 57.792 56.287 0.047 0.000 0.933 89 K CB -0.314 32.199 32.500 0.022 0.000 0.714 89 K HN 0.058 nan 8.250 nan 0.000 0.438 90 F N 1.732 121.664 119.950 -0.031 0.000 2.087 90 F HA -0.286 4.235 4.527 -0.009 0.000 0.299 90 F C 1.985 177.801 175.800 0.027 0.000 1.100 90 F CA 1.744 59.744 58.000 0.001 0.000 1.226 90 F CB -0.129 38.880 39.000 0.014 0.000 0.983 90 F HN -0.009 nan 8.300 nan 0.000 0.479 91 M N -0.607 119.051 119.600 0.095 0.000 2.296 91 M HA -0.179 4.296 4.480 -0.008 0.000 0.265 91 M C 1.373 177.643 176.300 -0.049 0.000 1.064 91 M CA 1.442 56.749 55.300 0.011 0.000 1.109 91 M CB -0.487 32.166 32.600 0.087 0.000 1.396 91 M HN 0.024 nan 8.290 nan 0.000 0.430 92 D N 0.585 120.969 120.400 -0.027 0.000 2.277 92 D HA 0.034 4.669 4.640 -0.008 0.000 0.208 92 D C 1.994 178.255 176.300 -0.064 0.000 0.962 92 D CA 0.992 54.974 54.000 -0.029 0.000 0.865 92 D CB -0.011 40.789 40.800 -0.000 0.000 0.939 92 D HN 0.302 nan 8.370 nan 0.000 0.510 93 A N 0.885 123.640 122.820 -0.110 0.000 1.968 93 A HA -0.101 4.214 4.320 -0.008 0.000 0.217 93 A C 1.935 179.402 177.584 -0.195 0.000 1.169 93 A CA 1.387 53.336 52.037 -0.147 0.000 0.638 93 A CB -0.360 18.531 19.000 -0.182 0.000 0.812 93 A HN 0.223 nan 8.150 nan 0.000 0.446 94 S N -0.188 115.355 115.700 -0.263 0.000 2.871 94 S HA 0.477 4.942 4.470 -0.008 0.000 0.254 94 S C 1.270 175.803 174.600 -0.113 0.000 1.088 94 S CA 0.487 58.556 58.200 -0.219 0.000 1.166 94 S CB -0.276 62.758 63.200 -0.276 0.000 0.826 94 S HN 0.663 nan 8.310 nan 0.000 0.471 95 A N 1.449 124.217 122.820 -0.087 0.000 1.897 95 A HA 0.171 4.486 4.320 -0.008 0.000 0.215 95 A C 2.057 179.609 177.584 -0.052 0.000 1.181 95 A CA 0.917 52.921 52.037 -0.056 0.000 0.620 95 A CB -0.541 18.434 19.000 -0.042 0.000 0.821 95 A HN 0.627 nan 8.150 nan 0.000 0.443 96 L N -1.577 119.611 121.223 -0.058 0.000 2.049 96 L HA -0.075 4.260 4.340 -0.008 0.000 0.203 96 L C 2.861 179.702 176.870 -0.048 0.000 1.074 96 L CA 1.906 56.718 54.840 -0.046 0.000 0.749 96 L CB -0.312 41.723 42.059 -0.041 0.000 0.907 96 L HN 0.489 nan 8.230 nan 0.000 0.439 97 T N -1.239 113.276 114.554 -0.065 0.000 2.668 97 T HA 0.123 4.468 4.350 -0.008 0.000 0.258 97 T C 0.684 175.356 174.700 -0.046 0.000 1.051 97 T CA 1.046 63.112 62.100 -0.056 0.000 1.155 97 T CB -0.317 68.511 68.868 -0.065 0.000 0.864 97 T HN 0.611 nan 8.240 nan 0.000 0.413 98 G N 0.643 109.406 108.800 -0.062 0.000 2.879 98 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.686 98 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.686 98 G C -0.511 174.380 174.900 -0.015 0.000 1.115 98 G CA -0.438 44.641 45.100 -0.034 0.000 0.770 98 G HN 0.677 nan 8.290 nan 0.000 0.601 99 I N 3.698 124.285 120.570 0.028 0.000 2.587 99 I HA 0.133 4.298 4.170 -0.008 0.000 0.284 99 I C -1.419 174.751 176.117 0.088 0.000 1.134 99 I CA -1.235 60.130 61.300 0.109 0.000 1.410 99 I CB 0.667 38.814 38.000 0.245 0.000 1.392 99 I HN 0.242 nan 8.210 nan 0.000 0.545 100 P HA -0.062 nan 4.420 nan 0.000 0.264 100 P C 1.002 178.330 177.300 0.045 0.000 1.193 100 P CA -0.176 62.950 63.100 0.044 0.000 0.763 100 P CB 0.597 32.315 31.700 0.030 0.000 0.810 101 L N 6.889 128.143 121.223 0.052 0.000 2.040 101 L HA -0.201 4.134 4.340 -0.008 0.000 0.228 101 L C -0.783 176.114 176.870 0.045 0.000 1.092 101 L CA 2.956 57.839 54.840 0.072 0.000 0.805 101 L CB -2.052 40.043 42.059 0.060 0.000 0.905 101 L HN 0.359 nan 8.230 nan 0.000 0.443 102 P HA -0.215 nan 4.420 nan 0.000 0.217 102 P C 1.960 179.220 177.300 -0.066 0.000 1.151 102 P CA 1.379 64.460 63.100 -0.032 0.000 0.849 102 P CB -0.213 31.463 31.700 -0.040 0.000 0.787 103 L N -1.047 120.119 121.223 -0.094 0.000 2.156 103 L HA -0.017 4.318 4.340 -0.008 0.000 0.208 103 L C 2.411 179.107 176.870 -0.290 0.000 1.095 103 L CA 1.256 55.935 54.840 -0.269 0.000 0.770 103 L CB -1.103 40.800 42.059 -0.260 0.000 0.914 103 L HN -0.159 nan 8.230 nan 0.000 0.439 104 I N -0.820 119.737 120.570 -0.021 0.000 2.179 104 I HA -0.321 3.844 4.170 -0.008 0.000 0.242 104 I C 2.382 178.616 176.117 0.195 0.000 1.088 104 I CA 1.236 62.628 61.300 0.154 0.000 1.357 104 I CB -0.341 37.821 38.000 0.271 0.000 1.051 104 I HN 0.195 nan 8.210 nan 0.000 0.409 105 K N 0.170 120.671 120.400 0.168 0.000 2.063 105 K HA -0.202 4.113 4.320 -0.008 0.000 0.208 105 K C 2.363 179.105 176.600 0.238 0.000 1.048 105 K CA 1.782 58.214 56.287 0.241 0.000 0.928 105 K CB -0.286 32.252 32.500 0.063 0.000 0.713 105 K HN 0.215 nan 8.250 nan 0.000 0.442 106 S N 0.189 115.928 115.700 0.065 0.000 2.354 106 S HA -0.186 4.279 4.470 -0.008 0.000 0.219 106 S C 1.921 176.638 174.600 0.196 0.000 1.035 106 S CA 1.155 59.381 58.200 0.044 0.000 1.037 106 S CB -0.356 62.792 63.200 -0.085 0.000 0.956 106 S HN 0.227 nan 8.310 nan 0.000 0.428 107 Y N 1.375 121.719 120.300 0.073 0.000 2.069 107 Y HA -0.143 4.402 4.550 -0.008 0.000 0.278 107 Y C 2.459 178.396 175.900 0.062 0.000 1.175 107 Y CA 1.177 59.306 58.100 0.048 0.000 1.134 107 Y CB -1.474 37.009 38.460 0.038 0.000 0.965 107 Y HN 0.339 nan 8.280 nan 0.000 0.498 108 L N -0.991 120.400 121.223 0.280 0.000 2.083 108 L HA -0.185 4.150 4.340 -0.008 0.000 0.209 108 L C 2.232 179.193 176.870 0.152 0.000 1.083 108 L CA 1.443 56.380 54.840 0.162 0.000 0.752 108 L CB -1.042 41.043 42.059 0.044 0.000 0.899 108 L HN 0.122 nan 8.230 nan 0.000 0.433 109 F N 0.084 120.036 119.950 0.005 0.000 2.084 109 F HA -0.241 4.281 4.527 -0.008 0.000 0.296 109 F C 2.550 178.272 175.800 -0.129 0.000 1.111 109 F CA 1.920 59.749 58.000 -0.284 0.000 1.224 109 F CB -0.225 38.448 39.000 -0.545 0.000 0.991 109 F HN 0.163 nan 8.300 nan 0.000 0.471 110 Q N 0.119 120.029 119.800 0.183 0.000 2.112 110 Q HA -0.245 4.090 4.340 -0.008 0.000 0.206 110 Q C 2.250 178.258 176.000 0.012 0.000 0.987 110 Q CA 2.196 58.072 55.803 0.121 0.000 0.858 110 Q CB -0.427 28.394 28.738 0.138 0.000 0.905 110 Q HN 0.472 nan 8.270 nan 0.000 0.420 111 L N 0.013 121.230 121.223 -0.011 0.000 2.093 111 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 111 L C 2.218 179.017 176.870 -0.118 0.000 1.085 111 L CA 0.800 55.599 54.840 -0.068 0.000 0.755 111 L CB -0.319 41.700 42.059 -0.067 0.000 0.904 111 L HN 0.222 nan 8.230 nan 0.000 0.435 112 L N -0.948 120.183 121.223 -0.154 0.000 2.093 112 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 112 L C 2.703 179.434 176.870 -0.232 0.000 1.085 112 L CA 1.197 55.910 54.840 -0.210 0.000 0.755 112 L CB -0.479 41.414 42.059 -0.277 0.000 0.904 112 L HN 0.293 nan 8.230 nan 0.000 0.435 113 Q N -0.320 119.335 119.800 -0.242 0.000 2.077 113 Q HA -0.207 4.128 4.340 -0.008 0.000 0.206 113 Q C 2.284 178.163 176.000 -0.201 0.000 0.989 113 Q CA 1.719 57.446 55.803 -0.126 0.000 0.853 113 Q CB -0.460 28.319 28.738 0.067 0.000 0.907 113 Q HN 0.632 nan 8.270 nan 0.000 0.418 114 G N 0.375 109.036 108.800 -0.232 0.000 2.408 114 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.217 114 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.217 114 G C 1.295 176.062 174.900 -0.221 0.000 1.150 114 G CA 0.365 45.240 45.100 -0.375 0.000 0.776 114 G HN 0.187 nan 8.290 nan 0.000 0.542 115 L N 1.270 122.369 121.223 -0.206 0.000 2.072 115 L HA 0.277 4.612 4.340 -0.008 0.000 0.205 115 L C 3.091 179.750 176.870 -0.351 0.000 1.079 115 L CA 1.740 56.399 54.840 -0.302 0.000 0.752 115 L CB -0.856 41.024 42.059 -0.298 0.000 0.906 115 L HN 0.241 nan 8.230 nan 0.000 0.436 116 A N -1.114 121.597 122.820 -0.182 0.000 1.908 116 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 116 A C 2.285 179.895 177.584 0.043 0.000 1.181 116 A CA 1.810 53.816 52.037 -0.051 0.000 0.627 116 A CB -1.150 17.839 19.000 -0.019 0.000 0.818 116 A HN 0.448 nan 8.150 nan 0.000 0.445 117 F N 0.422 120.293 119.950 -0.132 0.000 2.063 117 F HA -0.326 4.196 4.527 -0.008 0.000 0.298 117 F C 2.639 178.457 175.800 0.031 0.000 1.109 117 F CA 1.888 59.837 58.000 -0.084 0.000 1.212 117 F CB -0.746 38.032 39.000 -0.370 0.000 0.973 117 F HN 0.329 nan 8.300 nan 0.000 0.480 118 C N -0.103 119.281 119.300 0.140 0.000 2.413 118 C HA -0.251 4.204 4.460 -0.008 0.000 0.278 118 C C 2.769 177.932 174.990 0.288 0.000 1.224 118 C CA 1.464 60.599 59.018 0.194 0.000 1.732 118 C CB -1.549 26.301 27.740 0.183 0.000 2.050 118 C HN 0.536 nan 8.230 nan 0.000 0.463 119 H N 1.179 120.380 119.070 0.219 0.000 2.352 119 H HA -0.085 4.466 4.556 -0.008 0.000 0.299 119 H C 2.473 177.931 175.328 0.218 0.000 1.097 119 H CA 1.976 58.201 56.048 0.296 0.000 1.311 119 H CB -1.017 28.878 29.762 0.222 0.000 1.377 119 H HN 0.616 nan 8.280 nan 0.000 0.504 120 S N 0.128 115.965 115.700 0.229 0.000 2.603 120 S HA -0.079 4.386 4.470 -0.008 0.000 0.229 120 S C 0.609 175.140 174.600 -0.115 0.000 0.972 120 S CA 0.491 58.727 58.200 0.060 0.000 0.935 120 S CB -0.309 62.902 63.200 0.018 0.000 0.769 120 S HN 0.441 nan 8.310 nan 0.000 0.536 121 H N 1.108 120.075 119.070 -0.172 0.000 2.510 121 H HA 0.444 4.995 4.556 -0.009 0.000 0.266 121 H C 0.899 176.090 175.328 -0.229 0.000 1.146 121 H CA -0.118 55.789 56.048 -0.233 0.000 0.993 121 H CB 0.296 29.877 29.762 -0.301 0.000 1.727 121 H HN 0.338 nan 8.280 nan 0.000 0.590 122 R N -0.114 120.211 120.500 -0.292 0.000 3.989 122 R HA -0.145 4.190 4.340 -0.008 0.000 0.377 122 R C -1.524 174.390 176.300 -0.643 0.000 1.158 122 R CA 0.588 56.134 56.100 -0.923 0.000 1.035 122 R CB -2.235 27.706 30.300 -0.598 0.000 1.557 122 R HN 0.160 nan 8.270 nan 0.000 0.551 123 V N 2.546 122.480 119.914 0.034 0.000 2.483 123 V HA 0.510 4.625 4.120 -0.008 0.000 0.295 123 V C 0.674 177.119 176.094 0.585 0.000 1.035 123 V CA -0.624 61.860 62.300 0.306 0.000 0.896 123 V CB 1.743 33.739 31.823 0.288 0.000 0.986 123 V HN 0.158 nan 8.190 nan 0.000 0.447 124 L N 3.706 125.209 121.223 0.466 0.000 2.317 124 L HA 0.503 4.838 4.340 -0.008 0.000 0.281 124 L C 1.200 178.206 176.870 0.225 0.000 1.024 124 L CA -0.670 54.377 54.840 0.346 0.000 0.810 124 L CB 1.450 43.629 42.059 0.201 0.000 1.240 124 L HN 0.719 nan 8.230 nan 0.000 0.427 125 H N 3.683 122.801 119.070 0.080 0.000 2.384 125 H HA 0.074 4.625 4.556 -0.009 0.000 0.300 125 H C 0.580 175.849 175.328 -0.098 0.000 1.057 125 H CA 0.913 56.868 56.048 -0.155 0.000 1.370 125 H CB 0.591 30.187 29.762 -0.278 0.000 1.417 125 H HN 0.581 nan 8.280 nan 0.000 0.527 126 R N 0.271 120.862 120.500 0.152 0.000 3.863 126 R HA -0.204 4.131 4.340 -0.008 0.000 0.313 126 R C -0.701 175.649 176.300 0.083 0.000 1.202 126 R CA 1.068 57.221 56.100 0.089 0.000 0.852 126 R CB -1.600 28.736 30.300 0.060 0.000 1.292 126 R HN 0.347 nan 8.270 nan 0.000 0.519 127 D N -0.163 120.377 120.400 0.233 0.000 3.629 127 D HA 0.185 4.820 4.640 -0.008 0.000 0.306 127 D C -0.757 175.626 176.300 0.140 0.000 1.431 127 D CA -0.199 53.888 54.000 0.146 0.000 0.748 127 D CB 0.310 41.131 40.800 0.034 0.000 1.315 127 D HN 0.110 nan 8.370 nan 0.000 0.667 128 L N 1.909 123.128 121.223 -0.008 0.000 2.319 128 L HA 0.448 4.783 4.340 -0.008 0.000 0.280 128 L C 0.322 177.013 176.870 -0.299 0.000 1.099 128 L CA 0.181 54.866 54.840 -0.260 0.000 0.828 128 L CB 0.651 42.545 42.059 -0.276 0.000 1.150 128 L HN 0.113 nan 8.230 nan 0.000 0.442 129 K N 2.138 122.303 120.400 -0.391 0.000 2.625 129 K HA 0.397 4.712 4.320 -0.008 0.000 0.284 129 K C -2.817 173.555 176.600 -0.380 0.000 0.984 129 K CA -1.477 54.418 56.287 -0.654 0.000 0.865 129 K CB 1.336 33.415 32.500 -0.702 0.000 1.468 129 K HN -0.100 nan 8.250 nan 0.000 0.407 130 P HA -0.238 nan 4.420 nan 0.000 0.216 130 P C 0.800 178.021 177.300 -0.131 0.000 1.154 130 P CA 1.532 64.542 63.100 -0.150 0.000 0.865 130 P CB 0.119 31.793 31.700 -0.042 0.000 0.789 131 Q N -1.141 118.585 119.800 -0.123 0.000 2.248 131 Q HA -0.145 4.190 4.340 -0.008 0.000 0.208 131 Q C 1.392 177.325 176.000 -0.112 0.000 0.984 131 Q CA 1.335 57.079 55.803 -0.098 0.000 0.875 131 Q CB -0.790 27.895 28.738 -0.088 0.000 0.910 131 Q HN 0.301 nan 8.270 nan 0.000 0.433 132 N N -0.771 117.849 118.700 -0.133 0.000 2.230 132 N HA 0.142 4.876 4.740 -0.008 0.000 0.202 132 N C -0.814 174.614 175.510 -0.136 0.000 1.119 132 N CA 0.163 53.144 53.050 -0.115 0.000 0.851 132 N CB 0.698 39.134 38.487 -0.084 0.000 0.990 132 N HN 0.194 nan 8.380 nan 0.000 0.497 133 L N 1.651 122.774 121.223 -0.166 0.000 2.313 133 L HA 0.423 4.758 4.340 -0.008 0.000 0.273 133 L C -0.281 176.465 176.870 -0.206 0.000 1.028 133 L CA -0.362 54.365 54.840 -0.189 0.000 0.871 133 L CB 1.137 43.067 42.059 -0.214 0.000 1.242 133 L HN -0.219 nan 8.230 nan 0.000 0.434 134 L N 4.631 125.742 121.223 -0.187 0.000 2.331 134 L HA 0.445 4.780 4.340 -0.008 0.000 0.278 134 L C 0.001 176.730 176.870 -0.234 0.000 1.106 134 L CA -0.435 54.282 54.840 -0.204 0.000 0.824 134 L CB 1.325 43.277 42.059 -0.179 0.000 1.142 134 L HN 0.530 nan 8.230 nan 0.000 0.443 135 I N 1.510 121.921 120.570 -0.264 0.000 2.493 135 I HA 0.532 4.697 4.170 -0.008 0.000 0.298 135 I C -0.461 175.592 176.117 -0.106 0.000 0.998 135 I CA -0.307 60.844 61.300 -0.248 0.000 1.137 135 I CB 1.784 39.552 38.000 -0.386 0.000 1.310 135 I HN 0.633 nan 8.210 nan 0.000 0.445 136 N N 2.158 120.851 118.700 -0.012 0.000 2.525 136 N HA 0.390 5.125 4.740 -0.008 0.000 0.288 136 N C 0.767 176.349 175.510 0.122 0.000 1.242 136 N CA -0.122 52.994 53.050 0.110 0.000 0.905 136 N CB 0.582 39.092 38.487 0.038 0.000 1.258 136 N HN 0.753 nan 8.380 nan 0.000 0.551 137 T N -2.665 111.916 114.554 0.046 0.000 2.803 137 T HA -0.164 4.181 4.350 -0.008 0.000 0.269 137 T C 0.861 175.571 174.700 0.018 0.000 1.052 137 T CA 1.530 63.615 62.100 -0.025 0.000 1.136 137 T CB -0.446 68.339 68.868 -0.138 0.000 0.864 137 T HN 0.586 nan 8.240 nan 0.000 0.467 138 E N 1.113 121.323 120.200 0.017 0.000 2.427 138 E HA 0.338 4.683 4.350 -0.008 0.000 0.196 138 E C 1.688 178.303 176.600 0.025 0.000 1.028 138 E CA 0.704 57.113 56.400 0.015 0.000 0.864 138 E CB -0.378 29.326 29.700 0.008 0.000 0.813 138 E HN 0.716 nan 8.360 nan 0.000 0.514 139 G N -0.519 108.308 108.800 0.045 0.000 2.184 139 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.206 139 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.206 139 G C 0.337 175.301 174.900 0.106 0.000 0.995 139 G CA -0.212 44.931 45.100 0.072 0.000 0.651 139 G HN 0.482 nan 8.290 nan 0.000 0.511 140 A N 0.280 123.131 122.820 0.051 0.000 2.409 140 A HA 0.729 5.044 4.320 -0.008 0.000 0.262 140 A C 0.141 177.705 177.584 -0.034 0.000 1.113 140 A CA 0.103 52.156 52.037 0.026 0.000 0.790 140 A CB 0.572 19.572 19.000 0.000 0.000 1.046 140 A HN 1.237 nan 8.150 nan 0.000 0.496 141 I N 2.005 122.535 120.570 -0.066 0.000 2.404 141 I HA 0.498 4.663 4.170 -0.008 0.000 0.293 141 I C -0.597 175.448 176.117 -0.120 0.000 0.992 141 I CA -0.569 60.603 61.300 -0.214 0.000 1.149 141 I CB 1.268 38.969 38.000 -0.498 0.000 1.315 141 I HN 0.686 nan 8.210 nan 0.000 0.446 142 K N 7.570 127.897 120.400 -0.122 0.000 2.422 142 K HA 0.523 4.838 4.320 -0.008 0.000 0.251 142 K C -1.363 175.206 176.600 -0.052 0.000 0.933 142 K CA -0.806 55.448 56.287 -0.054 0.000 0.798 142 K CB 2.455 34.939 32.500 -0.027 0.000 1.238 142 K HN 0.528 nan 8.250 nan 0.000 0.428 143 L N 2.431 123.661 121.223 0.011 0.000 2.360 143 L HA 0.411 4.746 4.340 -0.008 0.000 0.276 143 L C 0.289 177.296 176.870 0.229 0.000 1.121 143 L CA -0.274 54.588 54.840 0.037 0.000 0.845 143 L CB 0.588 42.672 42.059 0.042 0.000 1.143 143 L HN 0.742 nan 8.230 nan 0.000 0.452 144 A N 2.315 125.222 122.820 0.144 0.000 2.468 144 A HA 0.509 4.824 4.320 -0.008 0.000 0.270 144 A C -0.163 177.562 177.584 0.234 0.000 1.217 144 A CA -0.421 51.724 52.037 0.180 0.000 0.908 144 A CB 0.850 19.830 19.000 -0.034 0.000 1.423 144 A HN 0.765 nan 8.150 nan 0.000 0.459 145 D N -1.574 118.898 120.400 0.120 0.000 3.082 145 D HA -0.146 4.489 4.640 -0.008 0.000 0.234 145 D C -0.798 175.486 176.300 -0.028 0.000 1.159 145 D CA 0.525 54.555 54.000 0.050 0.000 0.875 145 D CB -0.936 39.859 40.800 -0.009 0.000 0.946 145 D HN 0.388 nan 8.370 nan 0.000 0.411 146 F N 0.367 120.244 119.950 -0.122 0.000 2.696 146 F HA 0.286 4.808 4.527 -0.008 0.000 0.296 146 F C 2.199 177.919 175.800 -0.133 0.000 1.181 146 F CA 0.291 58.163 58.000 -0.213 0.000 1.411 146 F CB 0.168 39.120 39.000 -0.080 0.000 1.014 146 F HN 0.322 nan 8.300 nan 0.000 0.512 147 G N 0.158 108.966 108.800 0.013 0.000 2.514 147 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.217 147 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.217 147 G C 1.543 176.444 174.900 0.002 0.000 1.198 147 G CA 0.608 45.729 45.100 0.034 0.000 0.780 147 G HN 0.247 nan 8.290 nan 0.000 0.565 148 L N 1.430 122.613 121.223 -0.068 0.000 2.610 148 L HA 0.443 4.777 4.340 -0.008 0.000 0.232 148 L C 2.006 178.834 176.870 -0.070 0.000 1.149 148 L CA -0.417 54.390 54.840 -0.055 0.000 0.872 148 L CB -1.008 41.016 42.059 -0.059 0.000 0.992 148 L HN 0.304 nan 8.230 nan 0.000 0.447 149 A N 0.075 122.829 122.820 -0.109 0.000 2.429 149 A HA 0.410 4.725 4.320 -0.008 0.000 0.242 149 A C 0.541 178.148 177.584 0.038 0.000 1.088 149 A CA 0.022 52.036 52.037 -0.039 0.000 0.784 149 A CB 0.265 19.309 19.000 0.073 0.000 1.038 149 A HN 0.309 nan 8.150 nan 0.000 0.501 150 R N -0.107 120.429 120.500 0.060 0.000 2.561 150 R HA 0.484 4.819 4.340 -0.008 0.000 0.266 150 R C -0.853 175.473 176.300 0.042 0.000 1.091 150 R CA -0.197 55.910 56.100 0.013 0.000 0.927 150 R CB 1.633 31.880 30.300 -0.088 0.000 1.240 150 R HN 1.109 nan 8.270 nan 0.000 0.449 151 A N 4.158 126.982 122.820 0.007 0.000 2.440 151 A HA 0.431 4.746 4.320 -0.008 0.000 0.251 151 A C -0.386 177.178 177.584 -0.033 0.000 1.089 151 A CA -0.117 51.903 52.037 -0.028 0.000 0.779 151 A CB -0.145 18.830 19.000 -0.041 0.000 1.022 151 A HN 0.515 nan 8.150 nan 0.000 0.492 152 F N 0.906 120.817 119.950 -0.064 0.000 2.594 152 F HA 0.890 5.412 4.527 -0.008 0.000 0.335 152 F C 0.416 176.260 175.800 0.073 0.000 1.058 152 F CA -0.766 57.213 58.000 -0.036 0.000 0.981 152 F CB 1.024 40.003 39.000 -0.034 0.000 1.289 152 F HN 0.678 nan 8.300 nan 0.000 0.490 153 G N -0.390 108.661 108.800 0.419 0.000 2.568 153 G HA2 0.608 4.563 3.960 -0.008 0.000 0.313 153 G HA3 0.608 4.563 3.960 -0.008 0.000 0.313 153 G C -2.040 173.046 174.900 0.311 0.000 1.227 153 G CA -1.145 44.098 45.100 0.237 0.000 0.979 153 G HN 0.724 nan 8.290 nan 0.000 0.486 154 V N 2.257 122.271 119.914 0.167 0.000 2.357 154 V HA 0.388 4.503 4.120 -0.008 0.000 0.281 154 V C -1.804 174.329 176.094 0.065 0.000 1.015 154 V CA -1.080 61.304 62.300 0.139 0.000 0.827 154 V CB 0.571 32.468 31.823 0.123 0.000 1.018 154 V HN 0.766 nan 8.190 nan 0.000 0.432 155 P HA 0.554 nan 4.420 nan 0.000 0.278 155 P C -0.241 177.086 177.300 0.044 0.000 1.258 155 P CA -0.464 62.645 63.100 0.014 0.000 0.811 155 P CB 1.201 32.855 31.700 -0.075 0.000 1.063 156 V N -0.579 119.355 119.914 0.032 0.000 2.963 156 V HA 0.332 4.447 4.120 -0.008 0.000 0.306 156 V C 0.589 176.622 176.094 -0.101 0.000 1.077 156 V CA -0.537 61.790 62.300 0.045 0.000 1.124 156 V CB -0.170 31.666 31.823 0.021 0.000 0.987 156 V HN 0.659 nan 8.190 nan 0.000 0.487 157 R N 1.943 122.285 120.500 -0.263 0.000 2.719 157 R HA 0.575 4.910 4.340 -0.008 0.000 0.233 157 R C -0.122 175.808 176.300 -0.617 0.000 1.257 157 R CA -0.721 55.246 56.100 -0.221 0.000 1.109 157 R CB -0.152 30.083 30.300 -0.108 0.000 1.447 157 R HN 0.648 nan 8.270 nan 0.000 0.537 158 T N 1.450 115.762 114.554 -0.403 0.000 2.829 158 T HA 0.075 4.420 4.350 -0.008 0.000 0.293 158 T C -0.544 173.900 174.700 -0.426 0.000 0.970 158 T CA 0.556 62.371 62.100 -0.474 0.000 1.168 158 T CB -0.287 68.395 68.868 -0.310 0.000 0.911 158 T HN 0.270 nan 8.240 nan 0.000 0.535 162 E N 2.278 122.452 120.200 -0.044 0.000 1.932 162 E HA 0.453 4.798 4.350 -0.008 0.000 0.275 162 E C -0.921 175.632 176.600 -0.079 0.000 1.159 162 E CA -0.097 56.230 56.400 -0.121 0.000 0.905 162 E CB 1.686 31.377 29.700 -0.015 0.000 1.059 162 E HN 0.056 nan 8.360 nan 0.000 0.400 163 V N 2.424 122.256 119.914 -0.137 0.000 3.098 163 V HA 0.096 4.211 4.120 -0.008 0.000 0.294 163 V C -0.984 175.053 176.094 -0.095 0.000 1.351 163 V CA -0.809 61.441 62.300 -0.084 0.000 0.999 163 V CB 2.362 34.158 31.823 -0.045 0.000 1.104 163 V HN 0.507 nan 8.190 nan 0.000 0.438 164 V N 2.436 122.329 119.914 -0.036 0.000 3.553 164 V HA -0.163 3.952 4.120 -0.008 0.000 0.508 164 V C 0.294 176.407 176.094 0.032 0.000 0.682 164 V CA 0.725 63.034 62.300 0.015 0.000 2.060 164 V CB -1.085 30.759 31.823 0.035 0.000 2.485 164 V HN 1.108 nan 8.190 nan 0.000 0.510 165 T N 5.735 120.336 114.554 0.079 0.000 2.934 165 T HA 0.216 4.561 4.350 -0.008 0.000 0.306 165 T C 1.121 175.907 174.700 0.142 0.000 1.042 165 T CA 0.392 62.545 62.100 0.089 0.000 1.145 165 T CB 0.799 69.745 68.868 0.129 0.000 0.982 165 T HN 0.921 nan 8.240 nan 0.000 0.544 166 L N 3.079 124.330 121.223 0.047 0.000 1.997 166 L HA -0.180 4.155 4.340 -0.008 0.000 0.227 166 L C 1.957 178.957 176.870 0.216 0.000 1.087 166 L CA 2.145 57.035 54.840 0.083 0.000 0.797 166 L CB -0.693 41.391 42.059 0.042 0.000 0.902 166 L HN 0.769 nan 8.230 nan 0.000 0.441 167 W N -1.087 120.186 121.300 -0.044 0.000 2.359 167 W HA -0.192 4.463 4.660 -0.009 0.000 0.275 167 W C 1.968 178.255 176.519 -0.386 0.000 1.217 167 W CA 0.988 58.176 57.345 -0.263 0.000 1.196 167 W CB -1.079 28.085 29.460 -0.493 0.000 1.129 167 W HN 0.345 nan 8.180 nan 0.000 0.566 168 Y N -1.247 119.277 120.300 0.373 0.000 2.584 168 Y HA 0.273 4.818 4.550 -0.008 0.000 0.254 168 Y C 1.169 177.279 175.900 0.350 0.000 1.177 168 Y CA -0.602 57.708 58.100 0.351 0.000 1.216 168 Y CB -0.270 38.329 38.460 0.232 0.000 1.172 168 Y HN -0.357 nan 8.280 nan 0.000 0.529 169 R N 1.883 122.562 120.500 0.299 0.000 2.298 169 R HA 0.571 4.906 4.340 -0.008 0.000 0.310 169 R C 0.131 176.325 176.300 -0.178 0.000 1.068 169 R CA -0.274 55.875 56.100 0.083 0.000 0.957 169 R CB 0.510 30.811 30.300 0.002 0.000 1.003 169 R HN 0.236 nan 8.270 nan 0.000 0.454 170 A N 6.157 128.713 122.820 -0.440 0.000 2.425 170 A HA 0.208 4.523 4.320 -0.008 0.000 0.242 170 A C -1.597 175.581 177.584 -0.675 0.000 1.077 170 A CA -1.218 50.151 52.037 -1.113 0.000 0.781 170 A CB 0.155 18.800 19.000 -0.592 0.000 1.020 170 A HN 0.705 nan 8.150 nan 0.000 0.494 171 P HA -0.166 nan 4.420 nan 0.000 0.219 171 P C 1.090 178.476 177.300 0.144 0.000 1.150 171 P CA 1.381 64.395 63.100 -0.142 0.000 0.814 171 P CB 0.024 31.793 31.700 0.115 0.000 0.787 172 E N 0.949 121.269 120.200 0.200 0.000 2.097 172 E HA -0.185 4.160 4.350 -0.008 0.000 0.196 172 E C 2.110 178.815 176.600 0.176 0.000 1.000 172 E CA 1.222 57.818 56.400 0.326 0.000 0.804 172 E CB -1.371 28.534 29.700 0.342 0.000 0.740 172 E HN 0.284 nan 8.360 nan 0.000 0.454 173 I N 1.150 121.746 120.570 0.043 0.000 2.163 173 I HA -0.262 3.903 4.170 -0.008 0.000 0.240 173 I C 2.823 179.018 176.117 0.130 0.000 1.081 173 I CA 0.975 62.298 61.300 0.038 0.000 1.353 173 I CB -0.331 37.556 38.000 -0.188 0.000 1.054 173 I HN 0.006 nan 8.210 nan 0.000 0.407 174 L N 0.144 121.388 121.223 0.035 0.000 2.129 174 L HA -0.230 4.105 4.340 -0.008 0.000 0.212 174 L C 2.179 179.122 176.870 0.122 0.000 1.087 174 L CA 1.329 56.201 54.840 0.054 0.000 0.757 174 L CB -0.403 41.643 42.059 -0.021 0.000 0.896 174 L HN 0.308 nan 8.230 nan 0.000 0.434 175 L N -0.857 120.456 121.223 0.150 0.000 2.592 175 L HA 0.172 4.507 4.340 -0.008 0.000 0.227 175 L C 1.383 178.310 176.870 0.094 0.000 1.127 175 L CA 0.476 55.406 54.840 0.149 0.000 0.884 175 L CB -0.094 42.064 42.059 0.166 0.000 1.065 175 L HN 0.416 nan 8.230 nan 0.000 0.457 176 G N 0.103 108.970 108.800 0.111 0.000 2.136 176 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.242 176 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.242 176 G C 0.524 175.404 174.900 -0.033 0.000 0.989 176 G CA -0.034 45.049 45.100 -0.028 0.000 0.682 176 G HN 0.460 nan 8.290 nan 0.000 0.522 177 C N -0.825 118.513 119.300 0.063 0.000 2.568 177 C HA 0.391 4.846 4.460 -0.008 0.000 0.401 177 C C 2.058 177.044 174.990 -0.007 0.000 1.338 177 C CA 0.682 59.736 59.018 0.060 0.000 1.721 177 C CB 0.367 28.209 27.740 0.171 0.000 2.624 177 C HN 0.636 nan 8.230 nan 0.000 0.614 178 K N 1.330 121.654 120.400 -0.127 0.000 2.097 178 K HA -0.028 4.287 4.320 -0.008 0.000 0.206 178 K C -0.041 176.184 176.600 -0.625 0.000 1.049 178 K CA 1.312 57.345 56.287 -0.424 0.000 0.933 178 K CB -0.044 32.094 32.500 -0.603 0.000 0.717 178 K HN 0.835 nan 8.250 nan 0.000 0.442 179 Y N -0.595 119.706 120.300 0.001 0.000 2.468 179 Y HA 0.345 4.890 4.550 -0.009 0.000 0.342 179 Y C -0.600 175.346 175.900 0.077 0.000 1.021 179 Y CA -1.349 56.707 58.100 -0.073 0.000 1.079 179 Y CB 1.600 40.013 38.460 -0.078 0.000 1.226 179 Y HN -0.004 nan 8.280 nan 0.000 0.460 180 Y N -1.425 118.984 120.300 0.182 0.000 2.670 180 Y HA 0.836 5.381 4.550 -0.009 0.000 0.334 180 Y C -0.820 175.144 175.900 0.107 0.000 1.185 180 Y CA -1.216 56.969 58.100 0.142 0.000 1.053 180 Y CB 1.559 40.096 38.460 0.129 0.000 1.298 180 Y HN 0.569 nan 8.280 nan 0.000 0.459 181 S N -0.951 114.913 115.700 0.273 0.000 3.341 181 S HA 0.291 4.756 4.470 -0.008 0.000 0.326 181 S C 0.892 175.424 174.600 -0.114 0.000 1.178 181 S CA -0.051 58.128 58.200 -0.035 0.000 1.002 181 S CB 0.522 63.626 63.200 -0.160 0.000 1.385 181 S HN 1.202 nan 8.310 nan 0.000 0.710 182 T N 0.674 114.977 114.554 -0.418 0.000 2.869 182 T HA -0.073 4.272 4.350 -0.008 0.000 0.270 182 T C 1.708 176.287 174.700 -0.201 0.000 1.082 182 T CA 1.735 63.487 62.100 -0.580 0.000 1.123 182 T CB -0.878 67.450 68.868 -0.900 0.000 0.856 182 T HN 0.714 nan 8.240 nan 0.000 0.499 183 A N 1.871 124.660 122.820 -0.053 0.000 1.972 183 A HA 0.056 4.371 4.320 -0.008 0.000 0.219 183 A C 2.754 180.415 177.584 0.128 0.000 1.169 183 A CA 1.875 53.948 52.037 0.060 0.000 0.635 183 A CB -1.189 17.853 19.000 0.071 0.000 0.810 183 A HN 0.924 nan 8.150 nan 0.000 0.446 184 V N -1.186 118.787 119.914 0.098 0.000 2.332 184 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 184 V C 1.794 177.993 176.094 0.176 0.000 1.055 184 V CA 2.704 65.062 62.300 0.096 0.000 1.038 184 V CB -0.976 30.818 31.823 -0.049 0.000 0.651 184 V HN 0.433 nan 8.190 nan 0.000 0.450 185 D N 0.563 121.069 120.400 0.178 0.000 2.117 185 D HA -0.109 4.526 4.640 -0.008 0.000 0.197 185 D C 2.243 178.667 176.300 0.207 0.000 0.987 185 D CA 1.774 55.902 54.000 0.213 0.000 0.829 185 D CB -0.252 40.747 40.800 0.332 0.000 0.961 185 D HN 0.438 nan 8.370 nan 0.000 0.460 186 I N 0.493 121.199 120.570 0.227 0.000 2.163 186 I HA -0.242 3.923 4.170 -0.008 0.000 0.243 186 I C 2.394 178.617 176.117 0.176 0.000 1.085 186 I CA 0.801 62.203 61.300 0.169 0.000 1.347 186 I CB -1.114 36.971 38.000 0.143 0.000 1.044 186 I HN 0.309 nan 8.210 nan 0.000 0.408 187 W N 1.979 123.316 121.300 0.062 0.000 2.318 187 W HA -0.271 4.384 4.660 -0.007 0.000 0.313 187 W C 2.550 179.143 176.519 0.124 0.000 1.221 187 W CA 2.067 59.459 57.345 0.078 0.000 1.266 187 W CB -0.305 29.197 29.460 0.070 0.000 1.150 187 W HN 0.121 nan 8.180 nan 0.000 0.496 188 S N 1.061 116.983 115.700 0.370 0.000 2.368 188 S HA -0.170 4.295 4.470 -0.008 0.000 0.224 188 S C 1.972 176.667 174.600 0.158 0.000 1.029 188 S CA 1.224 59.614 58.200 0.318 0.000 0.988 188 S CB -0.750 62.599 63.200 0.249 0.000 0.838 188 S HN 0.243 nan 8.310 nan 0.000 0.462 189 L N 1.153 122.427 121.223 0.085 0.000 2.042 189 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 189 L C 2.619 179.521 176.870 0.054 0.000 1.076 189 L CA 1.426 56.292 54.840 0.043 0.000 0.749 189 L CB -1.302 40.767 42.059 0.016 0.000 0.893 189 L HN 0.452 nan 8.230 nan 0.000 0.432 190 G N -0.513 108.276 108.800 -0.019 0.000 2.545 190 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.217 190 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.217 190 G C 1.645 176.483 174.900 -0.102 0.000 1.218 190 G CA 1.078 46.121 45.100 -0.094 0.000 0.787 190 G HN 0.451 nan 8.290 nan 0.000 0.571 191 C N 0.453 119.661 119.300 -0.153 0.000 2.376 191 C HA -0.110 4.345 4.460 -0.008 0.000 0.275 191 C C 2.882 177.900 174.990 0.047 0.000 1.200 191 C CA 0.880 59.846 59.018 -0.086 0.000 1.756 191 C CB -1.231 26.567 27.740 0.096 0.000 2.050 191 C HN 0.492 nan 8.230 nan 0.000 0.460 192 I N 0.099 120.773 120.570 0.174 0.000 2.163 192 I HA -0.233 3.932 4.170 -0.008 0.000 0.243 192 I C 2.460 178.677 176.117 0.167 0.000 1.085 192 I CA 1.698 63.097 61.300 0.165 0.000 1.347 192 I CB -0.618 37.432 38.000 0.083 0.000 1.044 192 I HN 0.284 nan 8.210 nan 0.000 0.408 193 F N 2.224 122.158 119.950 -0.026 0.000 2.043 193 F HA -0.307 4.215 4.527 -0.009 0.000 0.297 193 F C 2.518 178.274 175.800 -0.073 0.000 1.121 193 F CA 1.450 59.428 58.000 -0.036 0.000 1.199 193 F CB -1.122 37.828 39.000 -0.083 0.000 0.968 193 F HN 0.060 nan 8.300 nan 0.000 0.478 194 A N 0.077 122.715 122.820 -0.303 0.000 1.884 194 A HA -0.343 3.972 4.320 -0.008 0.000 0.219 194 A C 2.286 179.708 177.584 -0.270 0.000 1.197 194 A CA 2.245 54.007 52.037 -0.459 0.000 0.637 194 A CB -1.383 17.333 19.000 -0.473 0.000 0.827 194 A HN 0.633 nan 8.150 nan 0.000 0.450 195 E N -0.859 119.256 120.200 -0.142 0.000 2.097 195 E HA -0.234 4.111 4.350 -0.008 0.000 0.196 195 E C 2.084 178.680 176.600 -0.007 0.000 1.000 195 E CA 1.619 57.980 56.400 -0.065 0.000 0.804 195 E CB -0.226 29.499 29.700 0.042 0.000 0.740 195 E HN 0.668 nan 8.360 nan 0.000 0.454 196 M N -0.200 119.440 119.600 0.066 0.000 2.149 196 M HA -0.185 4.290 4.480 -0.008 0.000 0.261 196 M C 2.242 178.584 176.300 0.070 0.000 1.064 196 M CA 1.126 56.502 55.300 0.127 0.000 1.102 196 M CB 0.021 32.767 32.600 0.243 0.000 1.369 196 M HN 0.117 nan 8.290 nan 0.000 0.408 197 V N -0.194 119.715 119.914 -0.009 0.000 2.488 197 V HA -0.178 3.937 4.120 -0.008 0.000 0.246 197 V C 2.409 178.453 176.094 -0.083 0.000 1.046 197 V CA 2.172 64.439 62.300 -0.055 0.000 1.053 197 V CB -0.605 31.107 31.823 -0.185 0.000 0.679 197 V HN 0.631 nan 8.190 nan 0.000 0.458 198 T N -3.459 111.022 114.554 -0.122 0.000 3.040 198 T HA 0.087 4.432 4.350 -0.008 0.000 0.252 198 T C 1.370 176.014 174.700 -0.094 0.000 1.064 198 T CA 0.568 62.590 62.100 -0.131 0.000 1.110 198 T CB 0.129 68.880 68.868 -0.194 0.000 0.921 198 T HN 0.415 nan 8.240 nan 0.000 0.480 199 R N -0.449 120.011 120.500 -0.067 0.000 3.746 199 R HA -0.133 4.202 4.340 -0.008 0.000 0.465 199 R C -0.389 175.876 176.300 -0.059 0.000 0.725 199 R CA 1.229 57.304 56.100 -0.041 0.000 1.545 199 R CB -1.487 28.790 30.300 -0.039 0.000 2.197 199 R HN 0.365 nan 8.270 nan 0.000 0.438 200 R N 1.376 121.811 120.500 -0.108 0.000 2.410 200 R HA 0.571 4.906 4.340 -0.008 0.000 0.288 200 R C 0.149 176.338 176.300 -0.184 0.000 1.051 200 R CA 0.397 56.407 56.100 -0.150 0.000 1.021 200 R CB 0.772 30.953 30.300 -0.198 0.000 1.032 200 R HN 0.288 nan 8.270 nan 0.000 0.481 201 A N 2.760 125.455 122.820 -0.208 0.000 2.540 201 A HA -0.012 4.303 4.320 -0.008 0.000 0.239 201 A C 0.960 178.263 177.584 -0.469 0.000 1.061 201 A CA -0.239 51.612 52.037 -0.309 0.000 0.758 201 A CB 0.086 18.796 19.000 -0.483 0.000 0.991 201 A HN 0.820 nan 8.150 nan 0.000 0.502 202 L N 2.108 123.005 121.223 -0.544 0.000 2.072 202 L HA 0.191 4.526 4.340 -0.008 0.000 0.205 202 L C 0.381 176.680 176.870 -0.951 0.000 1.079 202 L CA 1.740 56.090 54.840 -0.816 0.000 0.752 202 L CB -0.248 41.185 42.059 -1.043 0.000 0.906 202 L HN 0.618 nan 8.230 nan 0.000 0.436 203 F N 1.168 120.875 119.950 -0.404 0.000 2.550 203 F HA 0.382 4.905 4.527 -0.007 0.000 0.348 203 F C -2.081 173.336 175.800 -0.639 0.000 1.219 203 F CA -1.671 56.100 58.000 -0.381 0.000 1.203 203 F CB 0.608 39.495 39.000 -0.188 0.000 1.436 203 F HN -0.014 nan 8.300 nan 0.000 0.541 204 P HA 0.141 nan 4.420 nan 0.000 0.225 204 P C 0.564 177.516 177.300 -0.579 0.000 1.813 204 P CA 0.272 62.477 63.100 -1.493 0.000 1.013 204 P CB 0.377 31.281 31.700 -1.327 0.000 1.961 205 G N 1.205 109.884 108.800 -0.202 0.000 2.606 205 G HA2 0.100 4.055 3.960 -0.008 0.000 0.252 205 G HA3 0.100 4.055 3.960 -0.008 0.000 0.252 205 G C 0.327 175.381 174.900 0.256 0.000 1.206 205 G CA -0.308 44.826 45.100 0.057 0.000 0.861 205 G HN 0.171 nan 8.290 nan 0.000 0.561 206 D N -1.335 119.139 120.400 0.123 0.000 2.423 206 D HA 0.117 4.752 4.640 -0.008 0.000 0.212 206 D C 1.268 177.596 176.300 0.046 0.000 1.060 206 D CA 0.781 54.847 54.000 0.110 0.000 0.872 206 D CB 0.711 41.552 40.800 0.068 0.000 1.012 206 D HN 0.442 nan 8.370 nan 0.000 0.503 207 S N -0.894 114.808 115.700 0.004 0.000 2.720 207 S HA 0.353 4.818 4.470 -0.008 0.000 0.287 207 S C 0.846 175.407 174.600 -0.065 0.000 1.168 207 S CA -0.758 57.422 58.200 -0.034 0.000 0.832 207 S CB 2.373 65.537 63.200 -0.059 0.000 1.166 207 S HN -0.183 nan 8.310 nan 0.000 0.493 208 E N 0.385 120.537 120.200 -0.079 0.000 2.006 208 E HA -0.061 4.284 4.350 -0.008 0.000 0.192 208 E C 1.769 178.248 176.600 -0.202 0.000 0.993 208 E CA 1.309 57.649 56.400 -0.100 0.000 0.808 208 E CB -0.445 29.218 29.700 -0.062 0.000 0.764 208 E HN 0.567 nan 8.360 nan 0.000 0.449 209 I N 1.704 122.119 120.570 -0.258 0.000 2.194 209 I HA -0.302 3.863 4.170 -0.008 0.000 0.246 209 I C 2.357 178.025 176.117 -0.749 0.000 1.093 209 I CA 1.608 62.605 61.300 -0.505 0.000 1.355 209 I CB -0.236 37.487 38.000 -0.461 0.000 1.046 209 I HN 0.103 nan 8.210 nan 0.000 0.413 210 D N -0.092 120.036 120.400 -0.454 0.000 2.219 210 D HA -0.246 4.389 4.640 -0.008 0.000 0.205 210 D C 2.088 178.255 176.300 -0.222 0.000 0.970 210 D CA 0.982 54.796 54.000 -0.311 0.000 0.851 210 D CB 0.062 40.784 40.800 -0.130 0.000 0.943 210 D HN 0.175 nan 8.370 nan 0.000 0.488 211 Q N -0.101 119.577 119.800 -0.203 0.000 2.079 211 Q HA -0.000 4.335 4.340 -0.008 0.000 0.200 211 Q C 2.081 177.917 176.000 -0.273 0.000 0.974 211 Q CA 1.126 56.837 55.803 -0.154 0.000 0.840 211 Q CB -0.327 28.366 28.738 -0.075 0.000 0.898 211 Q HN 0.401 nan 8.270 nan 0.000 0.430 212 L N -0.720 120.260 121.223 -0.405 0.000 2.141 212 L HA -0.117 4.218 4.340 -0.008 0.000 0.209 212 L C 1.708 178.092 176.870 -0.809 0.000 1.094 212 L CA 0.552 54.984 54.840 -0.680 0.000 0.763 212 L CB -0.297 41.284 42.059 -0.797 0.000 0.908 212 L HN 0.259 nan 8.230 nan 0.000 0.437 213 F N 0.140 119.698 119.950 -0.652 0.000 2.293 213 F HA -0.050 4.471 4.527 -0.010 0.000 0.297 213 F C 2.609 178.133 175.800 -0.461 0.000 1.089 213 F CA 0.783 58.471 58.000 -0.521 0.000 1.377 213 F CB -0.701 38.127 39.000 -0.287 0.000 1.051 213 F HN 0.009 nan 8.300 nan 0.000 0.511 214 R N 0.055 120.465 120.500 -0.151 0.000 2.073 214 R HA -0.086 4.249 4.340 -0.008 0.000 0.229 214 R C 2.249 178.493 176.300 -0.093 0.000 1.120 214 R CA 1.309 57.343 56.100 -0.109 0.000 0.967 214 R CB -0.530 29.764 30.300 -0.009 0.000 0.862 214 R HN 0.240 nan 8.270 nan 0.000 0.436 215 I N 0.363 120.734 120.570 -0.331 0.000 2.127 215 I HA -0.300 3.865 4.170 -0.008 0.000 0.241 215 I C 1.972 178.229 176.117 0.234 0.000 1.075 215 I CA 1.353 62.437 61.300 -0.358 0.000 1.334 215 I CB -0.318 37.500 38.000 -0.304 0.000 1.040 215 I HN 0.020 nan 8.210 nan 0.000 0.405 216 F N 1.058 121.026 119.950 0.031 0.000 2.126 216 F HA -0.179 4.343 4.527 -0.009 0.000 0.299 216 F C 2.675 178.483 175.800 0.012 0.000 1.096 216 F CA 1.209 59.291 58.000 0.137 0.000 1.255 216 F CB -1.357 37.741 39.000 0.163 0.000 0.997 216 F HN -0.006 nan 8.300 nan 0.000 0.479 217 R N -0.629 119.749 120.500 -0.203 0.000 2.139 217 R HA -0.159 4.176 4.340 -0.008 0.000 0.243 217 R C 1.934 178.166 176.300 -0.114 0.000 1.145 217 R CA 2.040 57.837 56.100 -0.506 0.000 0.976 217 R CB -0.407 29.540 30.300 -0.590 0.000 0.866 217 R HN 0.261 nan 8.270 nan 0.000 0.449 218 T N -0.377 114.209 114.554 0.053 0.000 3.046 218 T HA 0.145 4.490 4.350 -0.008 0.000 0.242 218 T C 1.362 176.173 174.700 0.185 0.000 1.018 218 T CA 0.416 62.577 62.100 0.102 0.000 1.131 218 T CB 0.327 69.306 68.868 0.186 0.000 0.904 218 T HN 0.089 nan 8.240 nan 0.000 0.459 219 L N 0.840 122.229 121.223 0.278 0.000 2.640 219 L HA 0.437 4.772 4.340 -0.008 0.000 0.230 219 L C 1.124 178.235 176.870 0.401 0.000 1.123 219 L CA -0.372 54.663 54.840 0.325 0.000 0.900 219 L CB -0.414 41.770 42.059 0.208 0.000 1.146 219 L HN 0.396 nan 8.230 nan 0.000 0.484 220 G N 0.423 109.440 108.800 0.361 0.000 2.733 220 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.686 220 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.686 220 G C -0.314 174.726 174.900 0.233 0.000 1.373 220 G CA -0.742 44.547 45.100 0.315 0.000 0.838 220 G HN -0.003 nan 8.290 nan 0.000 0.588 221 T N 4.344 118.946 114.554 0.081 0.000 2.749 221 T HA 0.587 4.931 4.350 -0.008 0.000 0.295 221 T C -1.511 172.996 174.700 -0.321 0.000 0.936 221 T CA -0.322 61.610 62.100 -0.279 0.000 1.060 221 T CB 1.587 70.388 68.868 -0.111 0.000 0.904 221 T HN 0.660 nan 8.240 nan 0.000 0.500 222 P HA 0.417 nan 4.420 nan 0.000 0.276 222 P C -0.994 176.209 177.300 -0.162 0.000 1.244 222 P CA -0.392 62.480 63.100 -0.381 0.000 0.801 222 P CB 0.924 32.261 31.700 -0.606 0.000 1.006 223 D N -1.083 119.274 120.400 -0.072 0.000 2.812 223 D HA 0.141 4.776 4.640 -0.008 0.000 0.318 223 D C 0.806 177.051 176.300 -0.092 0.000 1.234 223 D CA -0.527 53.425 54.000 -0.079 0.000 0.989 223 D CB -0.105 40.680 40.800 -0.025 0.000 1.442 223 D HN 0.099 nan 8.370 nan 0.000 0.537 224 E N -0.524 119.597 120.200 -0.132 0.000 2.267 224 E HA -0.071 4.274 4.350 -0.008 0.000 0.197 224 E C 1.887 178.471 176.600 -0.026 0.000 0.998 224 E CA 0.614 56.950 56.400 -0.106 0.000 0.830 224 E CB -0.069 29.561 29.700 -0.117 0.000 0.751 224 E HN 0.330 nan 8.360 nan 0.000 0.491 225 V N 0.573 120.480 119.914 -0.011 0.000 2.407 225 V HA -0.148 3.967 4.120 -0.008 0.000 0.245 225 V C 2.429 178.549 176.094 0.044 0.000 1.041 225 V CA 1.510 63.818 62.300 0.013 0.000 1.040 225 V CB -0.121 31.707 31.823 0.007 0.000 0.671 225 V HN 0.218 nan 8.190 nan 0.000 0.455 226 V N -2.327 117.625 119.914 0.065 0.000 2.878 226 V HA 0.036 4.151 4.120 -0.008 0.000 0.250 226 V C 0.584 176.799 176.094 0.201 0.000 1.075 226 V CA 0.806 63.170 62.300 0.106 0.000 1.096 226 V CB 0.413 32.301 31.823 0.109 0.000 0.724 226 V HN 0.667 nan 8.190 nan 0.000 0.467 227 W N 3.437 124.714 121.300 -0.038 0.000 1.982 227 W HA 0.534 5.191 4.660 -0.005 0.000 0.299 227 W C -3.154 173.337 176.519 -0.047 0.000 1.011 227 W CA -3.139 54.194 57.345 -0.019 0.000 1.324 227 W CB 0.427 29.877 29.460 -0.016 0.000 1.372 227 W HN 0.118 nan 8.180 nan 0.000 0.323 228 P HA 0.225 nan 4.420 nan 0.000 0.262 228 P C 0.928 178.228 177.300 -0.001 0.000 1.182 228 P CA 2.369 65.499 63.100 0.051 0.000 0.761 228 P CB 1.059 32.795 31.700 0.061 0.000 0.795 229 G N 1.760 110.468 108.800 -0.154 0.000 2.424 229 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.207 229 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.207 229 G C 0.961 175.593 174.900 -0.447 0.000 1.061 229 G CA 0.188 45.156 45.100 -0.220 0.000 0.657 229 G HN 0.389 nan 8.290 nan 0.000 0.508 230 V N 0.453 119.909 119.914 -0.764 0.000 2.277 230 V HA -0.221 3.894 4.120 -0.008 0.000 0.255 230 V C 2.965 178.551 176.094 -0.847 0.000 1.074 230 V CA 3.662 65.368 62.300 -0.990 0.000 1.058 230 V CB -2.153 29.073 31.823 -0.995 0.000 0.656 230 V HN 1.329 nan 8.190 nan 0.000 0.449 231 T N -2.694 111.348 114.554 -0.855 0.000 3.085 231 T HA 0.011 4.356 4.350 -0.008 0.000 0.263 231 T C 1.498 175.957 174.700 -0.402 0.000 1.127 231 T CA 1.157 62.701 62.100 -0.926 0.000 1.103 231 T CB -0.337 68.121 68.868 -0.685 0.000 0.921 231 T HN 0.514 nan 8.240 nan 0.000 0.510 232 S N 1.034 116.549 115.700 -0.308 0.000 2.634 232 S HA 0.401 4.866 4.470 -0.008 0.000 0.221 232 S C 0.376 174.897 174.600 -0.131 0.000 0.952 232 S CA -0.284 57.814 58.200 -0.171 0.000 0.930 232 S CB -0.349 62.771 63.200 -0.134 0.000 0.780 232 S HN 0.530 nan 8.310 nan 0.000 0.498 233 M N 2.032 121.546 119.600 -0.145 0.000 2.157 233 M HA 0.263 4.738 4.480 -0.008 0.000 0.354 233 M C -1.830 174.463 176.300 -0.012 0.000 1.170 233 M CA -2.382 52.871 55.300 -0.079 0.000 1.060 233 M CB 1.113 33.647 32.600 -0.109 0.000 1.615 233 M HN -0.161 nan 8.290 nan 0.000 0.460 234 P HA -0.229 nan 4.420 nan 0.000 0.222 234 P C 0.214 177.507 177.300 -0.012 0.000 1.155 234 P CA 1.643 64.723 63.100 -0.033 0.000 0.890 234 P CB 0.134 31.796 31.700 -0.063 0.000 0.790 235 D N -3.802 116.611 120.400 0.022 0.000 2.368 235 D HA 0.040 4.675 4.640 -0.008 0.000 0.218 235 D C 0.210 176.535 176.300 0.043 0.000 1.112 235 D CA -0.256 53.762 54.000 0.031 0.000 0.834 235 D CB -0.428 40.406 40.800 0.056 0.000 0.953 235 D HN 0.209 nan 8.370 nan 0.000 0.505 236 Y N 2.131 122.384 120.300 -0.078 0.000 2.425 236 Y HA 0.100 4.644 4.550 -0.010 0.000 0.331 236 Y C 0.314 175.969 175.900 -0.409 0.000 1.157 236 Y CA 0.104 58.105 58.100 -0.167 0.000 1.372 236 Y CB 0.524 38.905 38.460 -0.132 0.000 1.253 236 Y HN -0.376 nan 8.280 nan 0.000 0.536 237 K N 7.668 127.161 120.400 -1.513 0.000 2.376 237 K HA 0.255 4.570 4.320 -0.008 0.000 0.257 237 K C -2.326 173.654 176.600 -1.033 0.000 0.939 237 K CA -1.784 53.818 56.287 -1.141 0.000 0.809 237 K CB 1.810 33.592 32.500 -1.195 0.000 1.121 237 K HN 0.385 nan 8.250 nan 0.000 0.425 238 P HA -0.145 nan 4.420 nan 0.000 0.220 238 P C 0.834 178.058 177.300 -0.128 0.000 1.148 238 P CA 1.013 64.048 63.100 -0.108 0.000 0.803 238 P CB 0.179 31.865 31.700 -0.023 0.000 0.782 239 S N -1.588 114.007 115.700 -0.176 0.000 2.988 239 S HA -0.035 4.430 4.470 -0.008 0.000 0.237 239 S C 0.288 174.919 174.600 0.051 0.000 0.989 239 S CA -0.023 58.133 58.200 -0.073 0.000 1.054 239 S CB -1.532 61.635 63.200 -0.055 0.000 0.818 239 S HN -0.148 nan 8.310 nan 0.000 0.526 240 F N 3.158 123.049 119.950 -0.099 0.000 2.410 240 F HA 0.484 5.008 4.527 -0.005 0.000 0.348 240 F C -2.301 173.402 175.800 -0.162 0.000 1.106 240 F CA -3.370 54.587 58.000 -0.073 0.000 1.163 240 F CB 0.477 39.425 39.000 -0.086 0.000 1.129 240 F HN 0.063 nan 8.300 nan 0.000 0.516 241 P HA 0.124 nan 4.420 nan 0.000 0.282 241 P C -0.760 176.157 177.300 -0.638 0.000 1.274 241 P CA -0.445 62.314 63.100 -0.569 0.000 0.770 241 P CB 0.446 31.502 31.700 -1.074 0.000 0.867 242 K N 3.814 123.944 120.400 -0.450 0.000 2.292 242 K HA 0.170 4.485 4.320 -0.008 0.000 0.290 242 K C -0.186 176.235 176.600 -0.298 0.000 1.083 242 K CA 0.049 56.183 56.287 -0.254 0.000 0.918 242 K CB 0.578 32.999 32.500 -0.131 0.000 1.089 242 K HN 0.525 nan 8.250 nan 0.000 0.473 243 W N 0.732 122.025 121.300 -0.012 0.000 2.436 243 W HA 0.408 5.063 4.660 -0.008 0.000 0.347 243 W C 0.401 176.939 176.519 0.032 0.000 1.136 243 W CA -0.896 56.457 57.345 0.012 0.000 1.286 243 W CB 1.324 30.803 29.460 0.032 0.000 1.253 243 W HN 0.425 nan 8.180 nan 0.000 0.617 244 A N 2.193 125.181 122.820 0.280 0.000 2.293 244 A HA 0.487 4.802 4.320 -0.008 0.000 0.302 244 A C 0.075 177.781 177.584 0.203 0.000 1.119 244 A CA -0.723 51.428 52.037 0.189 0.000 0.823 244 A CB 0.551 19.631 19.000 0.132 0.000 1.097 244 A HN 0.671 nan 8.150 nan 0.000 0.491 245 R N 1.081 121.688 120.500 0.180 0.000 2.449 245 R HA 0.115 4.450 4.340 -0.008 0.000 0.296 245 R C -0.180 176.215 176.300 0.158 0.000 1.047 245 R CA 0.177 56.392 56.100 0.191 0.000 1.018 245 R CB 0.205 30.620 30.300 0.191 0.000 0.962 245 R HN 0.842 nan 8.270 nan 0.000 0.428 246 Q N 1.973 121.863 119.800 0.150 0.000 2.354 246 Q HA 0.013 4.348 4.340 -0.008 0.000 0.244 246 Q C -0.438 175.654 176.000 0.154 0.000 0.969 246 Q CA -0.342 55.526 55.803 0.109 0.000 0.885 246 Q CB 0.701 29.466 28.738 0.044 0.000 1.241 246 Q HN 0.532 nan 8.270 nan 0.000 0.461 247 D N 0.739 121.207 120.400 0.114 0.000 2.417 247 D HA -0.048 4.587 4.640 -0.008 0.000 0.250 247 D C 0.152 176.557 176.300 0.175 0.000 1.166 247 D CA 0.108 54.193 54.000 0.143 0.000 0.881 247 D CB 0.490 41.339 40.800 0.082 0.000 1.164 247 D HN 0.423 nan 8.370 nan 0.000 0.467 248 F N 1.950 121.878 119.950 -0.037 0.000 2.287 248 F HA -0.220 4.302 4.527 -0.009 0.000 0.301 248 F C 2.666 178.416 175.800 -0.083 0.000 1.069 248 F CA 1.158 59.115 58.000 -0.071 0.000 1.372 248 F CB -0.517 38.433 39.000 -0.083 0.000 1.056 248 F HN 0.399 nan 8.300 nan 0.000 0.523 249 S N -1.180 114.576 115.700 0.094 0.000 2.474 249 S HA -0.127 4.338 4.470 -0.008 0.000 0.235 249 S C 1.797 176.378 174.600 -0.030 0.000 0.997 249 S CA 0.694 58.905 58.200 0.018 0.000 0.949 249 S CB -0.306 62.910 63.200 0.027 0.000 0.766 249 S HN 0.410 nan 8.310 nan 0.000 0.517 250 K N 0.710 121.084 120.400 -0.042 0.000 2.166 250 K HA 0.172 4.487 4.320 -0.008 0.000 0.201 250 K C 1.961 178.477 176.600 -0.141 0.000 1.052 250 K CA 0.892 57.135 56.287 -0.073 0.000 0.969 250 K CB -0.173 32.295 32.500 -0.052 0.000 0.761 250 K HN 0.250 nan 8.250 nan 0.000 0.459 251 V N 1.239 121.024 119.914 -0.215 0.000 2.307 251 V HA -0.109 4.006 4.120 -0.008 0.000 0.245 251 V C 1.205 177.098 176.094 -0.334 0.000 1.045 251 V CA 1.087 63.181 62.300 -0.344 0.000 1.024 251 V CB -0.212 31.249 31.823 -0.603 0.000 0.651 251 V HN 0.103 nan 8.190 nan 0.000 0.449 252 V N -2.971 116.768 119.914 -0.293 0.000 2.384 252 V HA 0.382 4.497 4.120 -0.008 0.000 0.257 252 V C -1.957 174.044 176.094 -0.155 0.000 0.969 252 V CA -1.401 60.746 62.300 -0.256 0.000 0.910 252 V CB 0.416 32.043 31.823 -0.327 0.000 1.150 252 V HN 0.206 nan 8.190 nan 0.000 0.481 253 P HA -0.083 nan 4.420 nan 0.000 0.216 253 P C -1.231 176.037 177.300 -0.052 0.000 1.157 253 P CA 1.992 65.049 63.100 -0.072 0.000 0.880 253 P CB -0.941 30.718 31.700 -0.067 0.000 0.791 254 P HA -0.048 nan 4.420 nan 0.000 0.228 254 P C 0.140 177.441 177.300 0.002 0.000 1.151 254 P CA 0.795 63.880 63.100 -0.024 0.000 0.770 254 P CB -0.169 31.517 31.700 -0.023 0.000 0.786 255 L N 1.354 122.566 121.223 -0.018 0.000 2.292 255 L HA 0.158 4.493 4.340 -0.008 0.000 0.284 255 L C 1.086 177.984 176.870 0.048 0.000 1.065 255 L CA -0.904 53.947 54.840 0.019 0.000 0.806 255 L CB 0.523 42.542 42.059 -0.066 0.000 1.175 255 L HN 0.064 nan 8.230 nan 0.000 0.431 256 D N 2.194 122.655 120.400 0.102 0.000 2.335 256 D HA -0.159 4.476 4.640 -0.008 0.000 0.236 256 D C 0.725 177.081 176.300 0.093 0.000 1.297 256 D CA -0.254 53.806 54.000 0.100 0.000 0.906 256 D CB 0.903 41.782 40.800 0.132 0.000 1.164 256 D HN 0.709 nan 8.370 nan 0.000 0.469 257 E N -0.091 120.157 120.200 0.081 0.000 2.118 257 E HA -0.237 4.108 4.350 -0.008 0.000 0.195 257 E C 1.223 177.882 176.600 0.098 0.000 0.992 257 E CA 1.578 58.020 56.400 0.069 0.000 0.804 257 E CB 0.069 29.801 29.700 0.054 0.000 0.741 257 E HN 0.365 nan 8.360 nan 0.000 0.458 258 D N -0.230 120.266 120.400 0.160 0.000 2.097 258 D HA -0.095 4.540 4.640 -0.008 0.000 0.197 258 D C 1.947 178.386 176.300 0.232 0.000 0.984 258 D CA 1.325 55.479 54.000 0.257 0.000 0.826 258 D CB -0.524 40.453 40.800 0.296 0.000 0.973 258 D HN 0.397 nan 8.370 nan 0.000 0.460 259 G N 0.974 109.883 108.800 0.183 0.000 2.440 259 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.218 259 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.218 259 G C 1.774 176.558 174.900 -0.193 0.000 1.154 259 G CA 0.435 45.358 45.100 -0.294 0.000 0.767 259 G HN 0.209 nan 8.290 nan 0.000 0.552 260 R N -0.016 120.455 120.500 -0.049 0.000 2.081 260 R HA -0.055 4.280 4.340 -0.008 0.000 0.235 260 R C 2.957 179.194 176.300 -0.105 0.000 1.131 260 R CA 1.415 57.507 56.100 -0.014 0.000 0.960 260 R CB -0.396 29.926 30.300 0.037 0.000 0.856 260 R HN 0.411 nan 8.270 nan 0.000 0.436 261 S N 0.624 116.286 115.700 -0.064 0.000 2.348 261 S HA -0.139 4.326 4.470 -0.008 0.000 0.221 261 S C 1.856 176.358 174.600 -0.165 0.000 1.033 261 S CA 1.216 59.383 58.200 -0.055 0.000 1.010 261 S CB -0.243 63.035 63.200 0.130 0.000 0.891 261 S HN 0.233 nan 8.310 nan 0.000 0.442 262 L N 1.673 122.682 121.223 -0.357 0.000 1.994 262 L HA 0.022 4.357 4.340 -0.008 0.000 0.208 262 L C 2.223 178.926 176.870 -0.278 0.000 1.071 262 L CA 1.993 56.466 54.840 -0.612 0.000 0.745 262 L CB -1.214 40.314 42.059 -0.886 0.000 0.892 262 L HN 0.472 nan 8.230 nan 0.000 0.431 263 L N -0.368 120.771 121.223 -0.140 0.000 2.013 263 L HA -0.234 4.101 4.340 -0.008 0.000 0.212 263 L C 2.783 179.617 176.870 -0.060 0.000 1.073 263 L CA 2.365 57.180 54.840 -0.043 0.000 0.753 263 L CB -1.117 40.877 42.059 -0.107 0.000 0.890 263 L HN 0.618 nan 8.230 nan 0.000 0.432 264 S N -1.497 114.110 115.700 -0.155 0.000 2.419 264 S HA -0.229 4.236 4.470 -0.008 0.000 0.233 264 S C 1.851 176.295 174.600 -0.261 0.000 1.016 264 S CA 1.342 59.359 58.200 -0.304 0.000 0.974 264 S CB -0.483 62.270 63.200 -0.745 0.000 0.786 264 S HN 0.738 nan 8.310 nan 0.000 0.492 265 Q N -0.152 119.461 119.800 -0.311 0.000 2.245 265 Q HA 0.186 4.521 4.340 -0.008 0.000 0.201 265 Q C 1.988 177.717 176.000 -0.452 0.000 0.955 265 Q CA 0.979 56.472 55.803 -0.518 0.000 0.870 265 Q CB -0.199 28.359 28.738 -0.301 0.000 0.945 265 Q HN 0.623 nan 8.270 nan 0.000 0.461 266 M N 0.113 119.559 119.600 -0.256 0.000 2.619 266 M HA -0.015 4.460 4.480 -0.008 0.000 0.251 266 M C 0.889 177.078 176.300 -0.185 0.000 1.106 266 M CA 0.930 56.129 55.300 -0.168 0.000 1.086 266 M CB 0.397 32.930 32.600 -0.111 0.000 1.465 266 M HN 0.120 nan 8.290 nan 0.000 0.506 267 L N -1.513 119.575 121.223 -0.225 0.000 3.122 267 L HA 0.222 4.557 4.340 -0.008 0.000 0.274 267 L C -0.180 176.718 176.870 0.047 0.000 1.222 267 L CA -0.573 54.115 54.840 -0.253 0.000 1.028 267 L CB -0.162 41.672 42.059 -0.375 0.000 1.386 267 L HN 0.092 nan 8.230 nan 0.000 0.578 268 H N -0.605 118.456 119.070 -0.014 0.000 3.038 268 H HA -0.040 4.511 4.556 -0.008 0.000 0.338 268 H C 0.719 175.995 175.328 -0.087 0.000 1.041 268 H CA 0.635 56.648 56.048 -0.058 0.000 1.394 268 H CB 0.422 30.152 29.762 -0.053 0.000 1.357 268 H HN 0.069 nan 8.280 nan 0.000 0.600 269 Y N 0.043 120.327 120.300 -0.027 0.000 2.163 269 Y HA -0.170 4.376 4.550 -0.007 0.000 0.288 269 Y C 1.456 176.629 175.900 -1.212 0.000 1.136 269 Y CA 1.147 58.954 58.100 -0.489 0.000 1.147 269 Y CB 0.316 38.593 38.460 -0.305 0.000 0.987 269 Y HN 0.545 nan 8.280 nan 0.000 0.509 270 D N 0.266 120.184 120.400 -0.804 0.000 2.371 270 D HA 0.026 4.661 4.640 -0.008 0.000 0.256 270 D C -2.004 174.136 176.300 -0.267 0.000 1.193 270 D CA -1.840 51.692 54.000 -0.779 0.000 0.881 270 D CB 1.414 41.997 40.800 -0.362 0.000 1.143 270 D HN 0.031 nan 8.370 nan 0.000 0.473 271 P HA -0.085 nan 4.420 nan 0.000 0.217 271 P C 0.992 178.314 177.300 0.036 0.000 1.150 271 P CA 0.767 63.865 63.100 -0.003 0.000 0.832 271 P CB 0.335 32.077 31.700 0.070 0.000 0.787 272 N N -0.613 118.111 118.700 0.040 0.000 2.331 272 N HA -0.085 4.650 4.740 -0.008 0.000 0.180 272 N C 1.418 176.968 175.510 0.065 0.000 1.019 272 N CA 1.054 54.135 53.050 0.052 0.000 0.881 272 N CB -0.105 38.416 38.487 0.057 0.000 0.972 272 N HN 0.267 nan 8.380 nan 0.000 0.435 273 K N 0.490 120.936 120.400 0.077 0.000 2.262 273 K HA 0.080 4.395 4.320 -0.008 0.000 0.200 273 K C 0.851 177.614 176.600 0.271 0.000 1.049 273 K CA -0.129 56.256 56.287 0.162 0.000 0.979 273 K CB 0.302 32.862 32.500 0.100 0.000 0.773 273 K HN 0.017 nan 8.250 nan 0.000 0.474 274 R N 2.001 122.605 120.500 0.173 0.000 2.538 274 R HA 0.020 4.355 4.340 -0.008 0.000 0.282 274 R C 0.055 176.362 176.300 0.011 0.000 1.009 274 R CA -0.016 56.114 56.100 0.050 0.000 1.063 274 R CB 0.140 30.485 30.300 0.075 0.000 0.945 274 R HN 0.114 nan 8.270 nan 0.000 0.414 275 I N 2.761 123.288 120.570 -0.073 0.000 3.003 275 I HA -0.139 4.026 4.170 -0.008 0.000 0.294 275 I C 0.312 176.449 176.117 0.034 0.000 1.237 275 I CA 0.791 62.082 61.300 -0.016 0.000 1.417 275 I CB 0.649 38.620 38.000 -0.048 0.000 1.340 275 I HN 0.791 nan 8.210 nan 0.000 0.594 276 S N 5.391 121.126 115.700 0.058 0.000 2.617 276 S HA 0.522 4.987 4.470 -0.008 0.000 0.283 276 S C 0.851 175.499 174.600 0.080 0.000 1.189 276 S CA -0.248 58.007 58.200 0.090 0.000 1.036 276 S CB 1.763 65.020 63.200 0.095 0.000 1.014 276 S HN 0.809 nan 8.310 nan 0.000 0.522 277 A N 2.249 125.131 122.820 0.102 0.000 1.908 277 A HA -0.143 4.172 4.320 -0.008 0.000 0.218 277 A C 2.132 179.715 177.584 -0.001 0.000 1.181 277 A CA 1.932 53.985 52.037 0.027 0.000 0.627 277 A CB -0.943 18.050 19.000 -0.012 0.000 0.818 277 A HN 0.964 nan 8.150 nan 0.000 0.445 278 K N -0.301 120.121 120.400 0.038 0.000 2.057 278 K HA -0.099 4.216 4.320 -0.008 0.000 0.207 278 K C 2.134 178.759 176.600 0.042 0.000 1.049 278 K CA 1.347 57.652 56.287 0.031 0.000 0.931 278 K CB -0.359 32.177 32.500 0.060 0.000 0.714 278 K HN 0.352 nan 8.250 nan 0.000 0.440 279 A N 1.100 123.958 122.820 0.063 0.000 1.930 279 A HA -0.038 4.277 4.320 -0.008 0.000 0.217 279 A C 2.332 179.984 177.584 0.114 0.000 1.175 279 A CA 1.664 53.751 52.037 0.084 0.000 0.627 279 A CB -0.698 18.352 19.000 0.083 0.000 0.815 279 A HN 0.498 nan 8.150 nan 0.000 0.443 280 A N 0.028 122.906 122.820 0.095 0.000 1.940 280 A HA -0.099 4.216 4.320 -0.008 0.000 0.219 280 A C 2.054 179.786 177.584 0.247 0.000 1.176 280 A CA 1.500 53.625 52.037 0.147 0.000 0.631 280 A CB -0.683 18.359 19.000 0.070 0.000 0.814 280 A HN 0.499 nan 8.150 nan 0.000 0.446 281 L N -1.076 120.180 121.223 0.055 0.000 2.261 281 L HA -0.198 4.137 4.340 -0.008 0.000 0.216 281 L C 2.520 179.558 176.870 0.281 0.000 1.114 281 L CA 0.887 55.692 54.840 -0.058 0.000 0.777 281 L CB -0.366 41.531 42.059 -0.270 0.000 0.910 281 L HN 0.444 nan 8.230 nan 0.000 0.440 282 A N -2.393 120.586 122.820 0.265 0.000 2.337 282 A HA -0.006 4.309 4.320 -0.008 0.000 0.227 282 A C 0.705 178.465 177.584 0.294 0.000 1.259 282 A CA -0.209 51.980 52.037 0.254 0.000 0.870 282 A CB -0.604 18.488 19.000 0.154 0.000 0.927 282 A HN 0.278 nan 8.150 nan 0.000 0.497 283 H N 1.265 120.544 119.070 0.349 0.000 2.683 283 H HA 0.132 4.683 4.556 -0.008 0.000 0.339 283 H C -1.559 173.909 175.328 0.233 0.000 1.081 283 H CA -1.274 54.925 56.048 0.252 0.000 1.432 283 H CB 1.425 31.308 29.762 0.203 0.000 1.462 283 H HN 0.096 nan 8.280 nan 0.000 0.557 284 P HA -0.204 nan 4.420 nan 0.000 0.222 284 P C 1.417 178.792 177.300 0.125 0.000 1.142 284 P CA 0.793 63.883 63.100 -0.016 0.000 0.788 284 P CB -0.229 31.393 31.700 -0.131 0.000 0.767 285 F N 0.598 120.647 119.950 0.164 0.000 2.269 285 F HA -0.061 4.461 4.527 -0.008 0.000 0.301 285 F C 1.214 176.879 175.800 -0.225 0.000 1.082 285 F CA 0.858 58.821 58.000 -0.062 0.000 1.360 285 F CB -0.841 38.009 39.000 -0.249 0.000 1.041 285 F HN -0.259 nan 8.300 nan 0.000 0.512 286 F N 1.614 121.576 119.950 0.021 0.000 2.873 286 F HA 0.094 4.616 4.527 -0.009 0.000 0.289 286 F C 1.682 177.409 175.800 -0.121 0.000 1.206 286 F CA -0.736 57.184 58.000 -0.134 0.000 1.401 286 F CB -0.720 38.315 39.000 0.058 0.000 0.996 286 F HN -0.038 nan 8.300 nan 0.000 0.511 287 Q N 1.323 121.104 119.800 -0.033 0.000 1.911 287 Q HA -0.250 4.085 4.340 -0.008 0.000 0.278 287 Q C 0.422 176.418 176.000 -0.008 0.000 1.065 287 Q CA 2.101 57.895 55.803 -0.015 0.000 0.898 287 Q CB -0.676 28.035 28.738 -0.044 0.000 1.012 287 Q HN 0.533 nan 8.270 nan 0.000 0.432 288 D N 0.000 120.377 120.400 -0.038 0.000 6.856 288 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 288 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 288 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683