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 1ob3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKYHGLEKI GEGTYGVVYK AQNNYGETFA LKKIRLEKED EGIPSTTIRE DATA SEQUENCE ISILKELKHS NIVKLYDVIH TKKRLVLVFE HLDQDLKKLL DVCEGGLESV DATA SEQUENCE TAKSFLLQLL NGIAYCHDRR VLHRDLKPQN LLINREGELK IADFGLARAF DATA SEQUENCE GXXXXXXXXX IVTLWYRAPD VLMGSKKYST TIDIWSVGCI FAEMVNGTPL DATA SEQUENCE FPGVSEADQL MRIFRILGTP NSKNWPNVTE LPKYDPNFTV YEPLPWESFL DATA SEQUENCE KGLDESGIDL LSKMLKLDPN QRITAKQALE HAYFKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 E N 3.452 123.716 120.200 0.107 0.000 2.340 2 E HA -0.123 4.172 4.350 -0.092 0.000 0.240 2 E C -1.031 175.466 176.600 -0.172 0.000 1.154 2 E CA 1.308 57.730 56.400 0.036 0.000 0.717 2 E CB -1.391 28.366 29.700 0.096 0.000 1.250 2 E HN 0.569 nan 8.360 nan 0.000 0.386 3 K N -1.072 119.272 120.400 -0.094 0.000 3.619 3 K HA -0.255 4.009 4.320 -0.092 0.000 0.275 3 K C -0.933 175.465 176.600 -0.337 0.000 0.993 3 K CA 1.118 57.307 56.287 -0.163 0.000 0.787 3 K CB -2.030 30.381 32.500 -0.149 0.000 1.431 3 K HN 0.378 nan 8.250 nan 0.000 0.451 4 Y N 0.670 121.009 120.300 0.066 0.000 2.429 4 Y HA 0.439 4.934 4.550 -0.091 0.000 0.342 4 Y C 1.067 177.041 175.900 0.123 0.000 1.004 4 Y CA -0.844 57.310 58.100 0.089 0.000 1.075 4 Y CB 1.245 39.714 38.460 0.015 0.000 1.214 4 Y HN 0.297 nan 8.280 nan 0.000 0.455 5 H N -0.927 118.237 119.070 0.157 0.000 2.855 5 H HA 0.554 5.055 4.556 -0.092 0.000 0.363 5 H C 0.527 175.908 175.328 0.088 0.000 1.185 5 H CA -1.335 54.767 56.048 0.089 0.000 1.174 5 H CB 1.669 31.462 29.762 0.052 0.000 1.857 5 H HN 0.808 nan 8.280 nan 0.000 0.565 6 G N 0.865 109.650 108.800 -0.025 0.000 2.295 6 G HA2 -0.262 3.643 3.960 -0.092 0.000 0.287 6 G HA3 -0.262 3.643 3.960 -0.092 0.000 0.287 6 G C -0.451 174.423 174.900 -0.043 0.000 1.055 6 G CA 0.155 45.214 45.100 -0.068 0.000 0.922 6 G HN 0.519 nan 8.290 nan 0.000 0.503 7 L N 0.579 121.800 121.223 -0.004 0.000 2.530 7 L HA 0.354 4.639 4.340 -0.092 0.000 0.273 7 L C 0.769 177.709 176.870 0.118 0.000 1.141 7 L CA 0.717 55.567 54.840 0.017 0.000 0.905 7 L CB 0.884 42.867 42.059 -0.127 0.000 1.202 7 L HN 0.464 nan 8.230 nan 0.000 0.473 8 E N 4.444 124.740 120.200 0.160 0.000 2.176 8 E HA 0.207 4.502 4.350 -0.092 0.000 0.267 8 E C -0.652 176.049 176.600 0.168 0.000 0.893 8 E CA -0.926 55.557 56.400 0.138 0.000 0.761 8 E CB 1.010 30.736 29.700 0.044 0.000 1.133 8 E HN 0.395 nan 8.360 nan 0.000 0.409 9 K N 5.746 126.200 120.400 0.091 0.000 2.349 9 K HA 0.124 4.389 4.320 -0.092 0.000 0.288 9 K C 0.691 177.218 176.600 -0.121 0.000 1.058 9 K CA -0.044 56.131 56.287 -0.187 0.000 0.953 9 K CB 0.324 32.695 32.500 -0.214 0.000 0.997 9 K HN 0.680 nan 8.250 nan 0.000 0.477 10 I N 0.467 120.950 120.570 -0.146 0.000 4.082 10 I HA 0.434 4.549 4.170 -0.092 0.000 0.337 10 I C 0.396 176.469 176.117 -0.072 0.000 1.352 10 I CA -0.564 60.699 61.300 -0.062 0.000 1.097 10 I CB 0.909 38.912 38.000 0.005 0.000 1.048 10 I HN 0.640 nan 8.210 nan 0.000 0.393 11 G N 1.254 109.977 108.800 -0.128 0.000 2.361 11 G HA2 0.247 4.152 3.960 -0.092 0.000 0.299 11 G HA3 0.247 4.152 3.960 -0.092 0.000 0.299 11 G C -2.022 172.801 174.900 -0.129 0.000 1.544 11 G CA -0.742 44.295 45.100 -0.104 0.000 0.860 11 G HN 0.080 nan 8.290 nan 0.000 0.610 12 E N 0.089 120.229 120.200 -0.100 0.000 2.089 12 E HA 0.583 4.878 4.350 -0.092 0.000 0.284 12 E C 0.814 177.362 176.600 -0.087 0.000 1.023 12 E CA 0.426 56.770 56.400 -0.094 0.000 0.819 12 E CB 0.710 30.361 29.700 -0.081 0.000 1.076 12 E HN 0.811 nan 8.360 nan 0.000 0.396 13 G N 2.218 110.971 108.800 -0.078 0.000 2.537 13 G HA2 0.119 4.024 3.960 -0.092 0.000 0.297 13 G HA3 0.119 4.024 3.960 -0.092 0.000 0.297 13 G C 0.743 175.580 174.900 -0.106 0.000 1.310 13 G CA -0.163 44.894 45.100 -0.073 0.000 1.027 13 G HN 0.553 nan 8.290 nan 0.000 0.505 14 T N -0.546 113.916 114.554 -0.153 0.000 2.684 14 T HA -0.144 4.151 4.350 -0.092 0.000 0.267 14 T C 1.357 175.763 174.700 -0.489 0.000 1.036 14 T CA 1.781 63.668 62.100 -0.354 0.000 1.148 14 T CB -0.320 68.253 68.868 -0.491 0.000 0.863 14 T HN 0.458 nan 8.240 nan 0.000 0.436 15 Y N 0.562 120.834 120.300 -0.045 0.000 2.584 15 Y HA 0.530 5.025 4.550 -0.092 0.000 0.254 15 Y C 1.198 177.031 175.900 -0.111 0.000 1.177 15 Y CA -0.398 57.639 58.100 -0.106 0.000 1.216 15 Y CB 0.830 39.189 38.460 -0.168 0.000 1.172 15 Y HN 0.360 nan 8.280 nan 0.000 0.529 16 G N -0.500 108.317 108.800 0.029 0.000 2.343 16 G HA2 0.204 4.109 3.960 -0.092 0.000 0.289 16 G HA3 0.204 4.109 3.960 -0.092 0.000 0.289 16 G C -1.990 172.909 174.900 -0.003 0.000 1.295 16 G CA -0.714 44.397 45.100 0.018 0.000 0.869 16 G HN -0.067 nan 8.290 nan 0.000 0.522 17 V N 0.106 120.018 119.914 -0.003 0.000 2.509 17 V HA 0.666 4.731 4.120 -0.092 0.000 0.284 17 V C 0.028 176.041 176.094 -0.136 0.000 1.047 17 V CA -0.463 61.770 62.300 -0.112 0.000 0.952 17 V CB 1.135 32.868 31.823 -0.150 0.000 0.988 17 V HN 0.867 nan 8.190 nan 0.000 0.469 18 V N 8.051 127.837 119.914 -0.213 0.000 2.427 18 V HA 0.480 4.545 4.120 -0.092 0.000 0.286 18 V C -0.756 175.144 176.094 -0.323 0.000 1.034 18 V CA -0.419 61.808 62.300 -0.122 0.000 0.893 18 V CB 1.230 33.029 31.823 -0.039 0.000 0.982 18 V HN 0.852 nan 8.190 nan 0.000 0.452 19 Y N 2.669 122.982 120.300 0.022 0.000 2.468 19 Y HA 0.522 5.017 4.550 -0.091 0.000 0.342 19 Y C 0.271 176.155 175.900 -0.026 0.000 1.021 19 Y CA -0.845 57.252 58.100 -0.005 0.000 1.079 19 Y CB 1.637 40.085 38.460 -0.019 0.000 1.226 19 Y HN 0.474 nan 8.280 nan 0.000 0.460 20 K N 1.785 122.228 120.400 0.073 0.000 2.143 20 K HA 0.833 5.098 4.320 -0.092 0.000 0.272 20 K C -1.035 175.548 176.600 -0.029 0.000 1.001 20 K CA -0.269 55.961 56.287 -0.095 0.000 0.915 20 K CB 0.675 33.036 32.500 -0.231 0.000 1.047 20 K HN 0.849 nan 8.250 nan 0.000 0.458 21 A N 3.207 125.998 122.820 -0.048 0.000 2.602 21 A HA 0.406 4.671 4.320 -0.092 0.000 0.290 21 A C -1.705 175.905 177.584 0.043 0.000 1.114 21 A CA -0.806 51.225 52.037 -0.010 0.000 0.683 21 A CB 1.655 20.668 19.000 0.022 0.000 1.281 21 A HN 0.696 nan 8.150 nan 0.000 0.416 22 Q N 0.473 120.269 119.800 -0.007 0.000 2.365 22 Q HA 0.396 4.681 4.340 -0.092 0.000 0.269 22 Q C -0.470 175.700 176.000 0.283 0.000 1.061 22 Q CA -1.050 54.801 55.803 0.081 0.000 0.816 22 Q CB 2.025 30.689 28.738 -0.123 0.000 1.325 22 Q HN 0.878 nan 8.270 nan 0.000 0.446 23 N N 0.438 119.349 118.700 0.352 0.000 2.322 23 N HA 0.009 4.694 4.740 -0.092 0.000 0.270 23 N C 0.175 175.868 175.510 0.306 0.000 1.286 23 N CA -0.379 52.749 53.050 0.130 0.000 0.948 23 N CB 0.254 38.748 38.487 0.011 0.000 1.164 23 N HN 0.401 nan 8.380 nan 0.000 0.551 24 N N -1.777 117.064 118.700 0.235 0.000 2.434 24 N HA 0.021 4.706 4.740 -0.092 0.000 0.196 24 N C -0.476 175.070 175.510 0.060 0.000 1.183 24 N CA 0.165 53.269 53.050 0.089 0.000 0.849 24 N CB -0.297 38.138 38.487 -0.087 0.000 0.992 24 N HN 0.473 nan 8.380 nan 0.000 0.460 25 Y N -1.840 118.485 120.300 0.042 0.000 2.467 25 Y HA 0.368 4.863 4.550 -0.092 0.000 0.250 25 Y C 1.885 177.823 175.900 0.063 0.000 1.155 25 Y CA -0.239 57.887 58.100 0.043 0.000 1.249 25 Y CB 0.033 38.521 38.460 0.046 0.000 1.146 25 Y HN 0.005 nan 8.280 nan 0.000 0.524 26 G N 0.209 109.166 108.800 0.261 0.000 2.225 26 G HA2 -0.294 3.611 3.960 -0.092 0.000 0.254 26 G HA3 -0.294 3.611 3.960 -0.092 0.000 0.254 26 G C 0.145 175.116 174.900 0.118 0.000 0.988 26 G CA 0.152 45.361 45.100 0.183 0.000 0.625 26 G HN 0.432 nan 8.290 nan 0.000 0.527 27 E N 1.069 121.338 120.200 0.115 0.000 2.398 27 E HA 0.448 4.743 4.350 -0.092 0.000 0.263 27 E C -0.131 176.383 176.600 -0.143 0.000 1.046 27 E CA 0.307 56.671 56.400 -0.059 0.000 0.908 27 E CB 0.575 30.192 29.700 -0.137 0.000 0.963 27 E HN 0.120 nan 8.360 nan 0.000 0.431 28 T N 2.998 117.362 114.554 -0.316 0.000 2.771 28 T HA 0.403 4.698 4.350 -0.092 0.000 0.291 28 T C -0.762 173.578 174.700 -0.601 0.000 0.954 28 T CA -0.272 61.653 62.100 -0.292 0.000 1.045 28 T CB 0.041 68.804 68.868 -0.175 0.000 0.917 28 T HN 0.225 nan 8.240 nan 0.000 0.484 29 F N 0.836 120.768 119.950 -0.029 0.000 2.611 29 F HA 0.708 5.180 4.527 -0.092 0.000 0.324 29 F C 0.293 176.089 175.800 -0.005 0.000 1.061 29 F CA -1.413 56.585 58.000 -0.003 0.000 0.954 29 F CB 1.369 40.328 39.000 -0.069 0.000 1.301 29 F HN 0.542 nan 8.300 nan 0.000 0.482 30 A N 1.997 125.019 122.820 0.335 0.000 2.301 30 A HA 0.815 5.080 4.320 -0.092 0.000 0.312 30 A C -1.141 176.585 177.584 0.236 0.000 1.182 30 A CA -0.514 51.687 52.037 0.274 0.000 0.826 30 A CB 0.456 19.669 19.000 0.355 0.000 1.134 30 A HN 0.730 nan 8.150 nan 0.000 0.501 31 L N 1.934 123.261 121.223 0.174 0.000 2.333 31 L HA 0.514 4.799 4.340 -0.092 0.000 0.280 31 L C -0.007 177.012 176.870 0.248 0.000 1.004 31 L CA -0.513 54.401 54.840 0.124 0.000 0.820 31 L CB 1.986 44.032 42.059 -0.023 0.000 1.247 31 L HN 0.799 nan 8.230 nan 0.000 0.416 32 K N 3.974 124.531 120.400 0.260 0.000 2.425 32 K HA 0.274 4.539 4.320 -0.092 0.000 0.259 32 K C -0.652 176.070 176.600 0.204 0.000 0.978 32 K CA -0.688 55.752 56.287 0.254 0.000 0.883 32 K CB 1.240 33.936 32.500 0.326 0.000 1.110 32 K HN 0.424 nan 8.250 nan 0.000 0.436 33 K N 6.801 127.325 120.400 0.207 0.000 2.284 33 K HA 0.161 4.426 4.320 -0.092 0.000 0.287 33 K C -0.155 176.501 176.600 0.093 0.000 1.081 33 K CA -0.652 55.724 56.287 0.148 0.000 0.910 33 K CB 0.458 33.069 32.500 0.186 0.000 1.088 33 K HN 0.509 nan 8.250 nan 0.000 0.478 34 I N 4.726 125.321 120.570 0.041 0.000 2.587 34 I HA 0.016 4.131 4.170 -0.092 0.000 0.284 34 I C 0.876 176.957 176.117 -0.060 0.000 1.134 34 I CA 0.246 61.509 61.300 -0.062 0.000 1.410 34 I CB 0.364 38.235 38.000 -0.216 0.000 1.392 34 I HN 0.708 nan 8.210 nan 0.000 0.545 35 R N 7.559 128.025 120.500 -0.057 0.000 2.351 35 R HA 0.268 4.553 4.340 -0.092 0.000 0.318 35 R C -1.083 175.180 176.300 -0.061 0.000 1.055 35 R CA -0.379 55.700 56.100 -0.035 0.000 0.968 35 R CB 0.190 30.478 30.300 -0.021 0.000 0.974 35 R HN 0.559 nan 8.270 nan 0.000 0.439 36 L N 4.934 126.138 121.223 -0.032 0.000 2.259 36 L HA 0.176 4.461 4.340 -0.092 0.000 0.288 36 L C 1.212 178.078 176.870 -0.006 0.000 1.051 36 L CA -0.573 54.253 54.840 -0.024 0.000 0.824 36 L CB 1.400 43.460 42.059 0.002 0.000 1.206 36 L HN 0.685 nan 8.230 nan 0.000 0.429 37 E N 3.090 123.287 120.200 -0.006 0.000 2.065 37 E HA -0.178 4.117 4.350 -0.092 0.000 0.201 37 E C 0.049 176.656 176.600 0.011 0.000 1.016 37 E CA 1.760 58.163 56.400 0.005 0.000 0.818 37 E CB 0.209 29.915 29.700 0.010 0.000 0.749 37 E HN 0.448 nan 8.360 nan 0.000 0.453 38 K N 0.639 121.049 120.400 0.016 0.000 2.419 38 K HA 0.142 4.407 4.320 -0.092 0.000 0.244 38 K C 0.322 176.937 176.600 0.025 0.000 1.045 38 K CA -0.104 56.196 56.287 0.020 0.000 1.004 38 K CB 1.341 33.855 32.500 0.023 0.000 1.376 38 K HN 0.089 nan 8.250 nan 0.000 0.460 39 E N 2.866 123.080 120.200 0.023 0.000 2.085 39 E HA -0.241 4.054 4.350 -0.092 0.000 0.194 39 E C 0.506 177.126 176.600 0.032 0.000 0.994 39 E CA 1.600 58.017 56.400 0.028 0.000 0.801 39 E CB 0.302 30.016 29.700 0.023 0.000 0.743 39 E HN 0.489 nan 8.360 nan 0.000 0.453 40 D N 0.008 120.424 120.400 0.027 0.000 2.317 40 D HA -0.131 4.454 4.640 -0.092 0.000 0.211 40 D C 1.654 177.973 176.300 0.032 0.000 0.966 40 D CA 0.575 54.591 54.000 0.026 0.000 0.876 40 D CB -0.040 40.772 40.800 0.020 0.000 0.927 40 D HN 0.396 nan 8.370 nan 0.000 0.519 41 E N 0.954 121.176 120.200 0.036 0.000 2.051 41 E HA -0.041 4.254 4.350 -0.092 0.000 0.192 41 E C 0.875 177.506 176.600 0.051 0.000 0.991 41 E CA 1.099 57.522 56.400 0.040 0.000 0.799 41 E CB 0.169 29.893 29.700 0.040 0.000 0.748 41 E HN 0.207 nan 8.360 nan 0.000 0.449 42 G N -0.494 108.346 108.800 0.067 0.000 2.663 42 G HA2 -0.173 3.732 3.960 -0.092 0.000 0.686 42 G HA3 -0.173 3.732 3.960 -0.092 0.000 0.686 42 G C -0.703 174.264 174.900 0.111 0.000 1.288 42 G CA -0.324 44.835 45.100 0.099 0.000 0.836 42 G HN 0.216 nan 8.290 nan 0.000 0.584 43 I N 2.394 123.061 120.570 0.160 0.000 2.362 43 I HA 0.399 4.514 4.170 -0.092 0.000 0.289 43 I C -1.674 174.490 176.117 0.078 0.000 0.994 43 I CA -1.981 59.363 61.300 0.074 0.000 1.158 43 I CB 2.121 40.075 38.000 -0.076 0.000 1.315 43 I HN 0.407 nan 8.210 nan 0.000 0.451 44 P HA 0.137 nan 4.420 nan 0.000 0.274 44 P C 0.685 177.994 177.300 0.015 0.000 1.246 44 P CA -0.456 62.667 63.100 0.038 0.000 0.795 44 P CB 0.838 32.553 31.700 0.025 0.000 1.006 45 S N -0.352 115.362 115.700 0.023 0.000 2.383 45 S HA -0.151 4.264 4.470 -0.092 0.000 0.227 45 S C 1.709 176.302 174.600 -0.012 0.000 1.026 45 S CA 1.813 60.021 58.200 0.013 0.000 0.981 45 S CB -1.698 61.514 63.200 0.021 0.000 0.818 45 S HN 0.486 nan 8.310 nan 0.000 0.472 46 T N 2.178 116.724 114.554 -0.013 0.000 2.699 46 T HA -0.111 4.184 4.350 -0.092 0.000 0.268 46 T C 1.914 176.582 174.700 -0.054 0.000 1.036 46 T CA 2.101 64.184 62.100 -0.028 0.000 1.147 46 T CB -1.038 67.817 68.868 -0.021 0.000 0.862 46 T HN 0.620 nan 8.240 nan 0.000 0.446 47 T N 2.262 116.780 114.554 -0.060 0.000 2.737 47 T HA -0.012 4.283 4.350 -0.092 0.000 0.265 47 T C 1.942 176.565 174.700 -0.130 0.000 1.038 47 T CA 0.715 62.751 62.100 -0.106 0.000 1.144 47 T CB -0.255 68.572 68.868 -0.067 0.000 0.866 47 T HN 0.194 nan 8.240 nan 0.000 0.434 48 I N 1.630 122.138 120.570 -0.104 0.000 2.208 48 I HA -0.138 3.977 4.170 -0.092 0.000 0.245 48 I C 2.465 178.535 176.117 -0.077 0.000 1.097 48 I CA 1.456 62.695 61.300 -0.102 0.000 1.363 48 I CB -1.057 36.895 38.000 -0.079 0.000 1.051 48 I HN 0.268 nan 8.210 nan 0.000 0.413 49 R N 0.421 120.884 120.500 -0.061 0.000 2.081 49 R HA -0.138 4.147 4.340 -0.092 0.000 0.235 49 R C 2.015 178.277 176.300 -0.064 0.000 1.131 49 R CA 0.955 57.025 56.100 -0.049 0.000 0.960 49 R CB -0.183 30.095 30.300 -0.036 0.000 0.856 49 R HN 0.373 nan 8.270 nan 0.000 0.436 50 E N 0.590 120.737 120.200 -0.089 0.000 2.274 50 E HA -0.098 4.197 4.350 -0.092 0.000 0.194 50 E C 1.954 178.479 176.600 -0.126 0.000 0.996 50 E CA 0.852 57.190 56.400 -0.103 0.000 0.840 50 E CB 0.048 29.672 29.700 -0.127 0.000 0.772 50 E HN 0.428 nan 8.360 nan 0.000 0.491 51 I N 0.275 120.756 120.570 -0.148 0.000 2.400 51 I HA -0.143 3.972 4.170 -0.092 0.000 0.248 51 I C 2.228 178.301 176.117 -0.073 0.000 1.109 51 I CA 0.502 61.725 61.300 -0.129 0.000 1.425 51 I CB -0.073 37.845 38.000 -0.137 0.000 1.094 51 I HN -0.095 nan 8.210 nan 0.000 0.425 52 S N 0.826 116.486 115.700 -0.065 0.000 2.383 52 S HA -0.102 4.313 4.470 -0.092 0.000 0.227 52 S C 2.078 176.656 174.600 -0.036 0.000 1.026 52 S CA 1.034 59.206 58.200 -0.048 0.000 0.981 52 S CB -0.294 62.883 63.200 -0.037 0.000 0.818 52 S HN 0.386 nan 8.310 nan 0.000 0.472 53 I N 1.639 122.189 120.570 -0.033 0.000 2.567 53 I HA -0.132 3.983 4.170 -0.092 0.000 0.257 53 I C 1.312 177.426 176.117 -0.005 0.000 1.184 53 I CA 0.958 62.246 61.300 -0.020 0.000 1.451 53 I CB -0.050 37.937 38.000 -0.021 0.000 1.089 53 I HN 0.268 nan 8.210 nan 0.000 0.441 54 L N 0.307 121.529 121.223 -0.002 0.000 2.362 54 L HA -0.175 4.110 4.340 -0.092 0.000 0.219 54 L C 2.250 179.135 176.870 0.025 0.000 1.134 54 L CA 0.813 55.673 54.840 0.033 0.000 0.807 54 L CB -0.662 41.434 42.059 0.062 0.000 0.927 54 L HN 0.173 nan 8.230 nan 0.000 0.447 55 K N 0.456 120.848 120.400 -0.013 0.000 2.280 55 K HA -0.157 4.108 4.320 -0.092 0.000 0.202 55 K C 1.598 178.191 176.600 -0.013 0.000 1.047 55 K CA 1.008 57.274 56.287 -0.035 0.000 0.942 55 K CB -0.060 32.411 32.500 -0.049 0.000 0.739 55 K HN 0.464 nan 8.250 nan 0.000 0.457 56 E N 0.764 120.971 120.200 0.012 0.000 2.418 56 E HA -0.052 4.243 4.350 -0.092 0.000 0.197 56 E C 0.032 176.690 176.600 0.096 0.000 1.026 56 E CA 0.229 56.650 56.400 0.034 0.000 0.862 56 E CB -0.006 29.707 29.700 0.022 0.000 0.799 56 E HN 0.262 nan 8.360 nan 0.000 0.518 57 L N 2.121 123.414 121.223 0.115 0.000 2.363 57 L HA 0.156 4.441 4.340 -0.092 0.000 0.286 57 L C -0.104 176.829 176.870 0.104 0.000 1.106 57 L CA 0.211 55.191 54.840 0.233 0.000 0.859 57 L CB 0.162 42.342 42.059 0.201 0.000 1.223 57 L HN -0.210 nan 8.230 nan 0.000 0.446 58 K N 3.470 123.916 120.400 0.076 0.000 2.572 58 K HA 0.449 4.714 4.320 -0.092 0.000 0.244 58 K C -1.010 175.411 176.600 -0.298 0.000 0.965 58 K CA -0.572 55.668 56.287 -0.079 0.000 0.943 58 K CB 1.126 33.616 32.500 -0.017 0.000 1.154 58 K HN 0.399 nan 8.250 nan 0.000 0.447 59 H N 0.749 119.543 119.070 -0.460 0.000 3.086 59 H HA 0.037 4.538 4.556 -0.091 0.000 0.353 59 H C 0.376 175.519 175.328 -0.308 0.000 1.134 59 H CA -0.231 55.462 56.048 -0.592 0.000 1.248 59 H CB 2.004 31.073 29.762 -1.154 0.000 1.878 59 H HN 0.532 nan 8.280 nan 0.000 0.527 60 S N 2.525 117.868 115.700 -0.594 0.000 2.469 60 S HA -0.082 4.333 4.470 -0.092 0.000 0.238 60 S C 0.574 175.134 174.600 -0.067 0.000 0.998 60 S CA 0.926 58.963 58.200 -0.272 0.000 0.957 60 S CB 0.057 63.085 63.200 -0.286 0.000 0.764 60 S HN 0.596 nan 8.310 nan 0.000 0.514 61 N N 0.844 119.641 118.700 0.162 0.000 2.234 61 N HA 0.318 5.003 4.740 -0.092 0.000 0.227 61 N C -0.931 174.627 175.510 0.081 0.000 1.151 61 N CA -0.036 53.093 53.050 0.132 0.000 0.865 61 N CB 0.661 39.239 38.487 0.151 0.000 1.066 61 N HN 0.368 nan 8.380 nan 0.000 0.515 62 I N 1.489 122.097 120.570 0.063 0.000 2.436 62 I HA 0.243 4.358 4.170 -0.092 0.000 0.289 62 I C 0.371 176.525 176.117 0.062 0.000 1.010 62 I CA -0.974 60.355 61.300 0.049 0.000 1.098 62 I CB 1.812 39.806 38.000 -0.009 0.000 1.266 62 I HN -0.327 nan 8.210 nan 0.000 0.434 63 V N 6.419 126.388 119.914 0.092 0.000 2.506 63 V HA -0.092 3.973 4.120 -0.092 0.000 0.296 63 V C 0.987 177.211 176.094 0.217 0.000 1.004 63 V CA 0.080 62.460 62.300 0.133 0.000 1.150 63 V CB -0.237 31.636 31.823 0.083 0.000 0.911 63 V HN 0.681 nan 8.190 nan 0.000 0.476 64 K N 4.855 125.353 120.400 0.164 0.000 2.379 64 K HA 0.272 4.537 4.320 -0.092 0.000 0.284 64 K C -0.565 176.097 176.600 0.102 0.000 1.044 64 K CA -0.693 55.609 56.287 0.025 0.000 0.974 64 K CB 0.673 33.051 32.500 -0.203 0.000 0.962 64 K HN 0.529 nan 8.250 nan 0.000 0.474 65 L N 5.838 127.055 121.223 -0.010 0.000 2.265 65 L HA 0.183 4.468 4.340 -0.092 0.000 0.288 65 L C -0.456 176.269 176.870 -0.241 0.000 1.058 65 L CA 0.216 54.925 54.840 -0.219 0.000 0.809 65 L CB 0.660 42.561 42.059 -0.264 0.000 1.179 65 L HN 0.733 nan 8.230 nan 0.000 0.429 66 Y N 1.797 122.001 120.300 -0.160 0.000 2.396 66 Y HA 0.282 4.777 4.550 -0.092 0.000 0.292 66 Y C 0.537 176.349 175.900 -0.147 0.000 1.128 66 Y CA 0.173 58.209 58.100 -0.107 0.000 1.194 66 Y CB 0.513 38.907 38.460 -0.110 0.000 1.124 66 Y HN 0.636 nan 8.280 nan 0.000 0.543 67 D N -1.803 118.571 120.400 -0.043 0.000 2.655 67 D HA 0.429 5.014 4.640 -0.092 0.000 0.229 67 D C -1.779 174.455 176.300 -0.110 0.000 1.229 67 D CA -0.354 53.609 54.000 -0.062 0.000 0.807 67 D CB 2.227 43.005 40.800 -0.036 0.000 1.514 67 D HN -0.300 nan 8.370 nan 0.000 0.444 68 V N 3.085 122.962 119.914 -0.062 0.000 2.376 68 V HA 0.471 4.536 4.120 -0.092 0.000 0.287 68 V C -0.232 175.868 176.094 0.010 0.000 1.015 68 V CA -0.543 61.732 62.300 -0.042 0.000 0.834 68 V CB 1.160 32.958 31.823 -0.042 0.000 1.001 68 V HN 0.437 nan 8.190 nan 0.000 0.428 69 I N 4.749 125.336 120.570 0.028 0.000 2.328 69 I HA 0.403 4.518 4.170 -0.092 0.000 0.287 69 I C -0.476 175.720 176.117 0.132 0.000 1.012 69 I CA -0.473 60.868 61.300 0.069 0.000 1.195 69 I CB 0.948 38.981 38.000 0.054 0.000 1.350 69 I HN 0.554 nan 8.210 nan 0.000 0.464 70 H N 5.487 124.566 119.070 0.016 0.000 2.718 70 H HA 0.515 5.016 4.556 -0.092 0.000 0.295 70 H C -0.956 174.382 175.328 0.017 0.000 1.051 70 H CA -0.807 55.253 56.048 0.021 0.000 1.260 70 H CB 0.862 30.637 29.762 0.022 0.000 1.403 70 H HN 0.630 nan 8.280 nan 0.000 0.488 71 T N 2.407 116.951 114.554 -0.016 0.000 3.031 71 T HA 0.328 4.623 4.350 -0.092 0.000 0.305 71 T C -0.886 173.765 174.700 -0.082 0.000 0.985 71 T CA -1.203 60.838 62.100 -0.099 0.000 1.008 71 T CB 1.055 69.905 68.868 -0.030 0.000 1.005 71 T HN 0.506 nan 8.240 nan 0.000 0.444 72 K N 3.042 123.361 120.400 -0.134 0.000 4.361 72 K HA -0.170 4.095 4.320 -0.092 0.000 0.294 72 K C -0.076 176.510 176.600 -0.023 0.000 0.970 72 K CA 0.743 56.989 56.287 -0.069 0.000 0.913 72 K CB -1.227 31.250 32.500 -0.038 0.000 1.583 72 K HN 1.105 nan 8.250 nan 0.000 0.438 73 K N -0.787 119.608 120.400 -0.009 0.000 3.016 73 K HA -0.271 3.994 4.320 -0.092 0.000 0.262 73 K C -0.183 176.456 176.600 0.066 0.000 1.043 73 K CA 1.349 57.664 56.287 0.047 0.000 0.761 73 K CB -0.906 31.611 32.500 0.028 0.000 1.230 73 K HN 0.536 nan 8.250 nan 0.000 0.485 74 R N 0.193 120.749 120.500 0.094 0.000 2.604 74 R HA 0.504 4.789 4.340 -0.092 0.000 0.281 74 R C -1.403 174.995 176.300 0.163 0.000 1.020 74 R CA -1.104 55.053 56.100 0.095 0.000 0.899 74 R CB 1.673 32.006 30.300 0.055 0.000 1.205 74 R HN 0.054 nan 8.270 nan 0.000 0.450 75 L N 2.753 124.046 121.223 0.117 0.000 2.406 75 L HA 0.517 4.802 4.340 -0.092 0.000 0.272 75 L C -1.485 175.430 176.870 0.075 0.000 0.980 75 L CA -0.615 54.291 54.840 0.110 0.000 0.831 75 L CB 2.187 44.283 42.059 0.061 0.000 1.253 75 L HN 0.385 nan 8.230 nan 0.000 0.406 76 V N 5.802 125.756 119.914 0.067 0.000 2.588 76 V HA 0.525 4.590 4.120 -0.092 0.000 0.304 76 V C -0.271 175.837 176.094 0.024 0.000 1.042 76 V CA -0.675 61.654 62.300 0.049 0.000 0.877 76 V CB 1.838 33.666 31.823 0.009 0.000 0.996 76 V HN 0.586 nan 8.190 nan 0.000 0.425 77 L N 4.337 125.589 121.223 0.049 0.000 2.307 77 L HA 0.651 4.936 4.340 -0.092 0.000 0.284 77 L C -0.613 176.196 176.870 -0.101 0.000 1.023 77 L CA -0.873 53.928 54.840 -0.065 0.000 0.810 77 L CB 1.906 43.978 42.059 0.022 0.000 1.231 77 L HN 0.364 nan 8.230 nan 0.000 0.423 78 V N 3.486 123.256 119.914 -0.240 0.000 2.350 78 V HA 0.448 4.513 4.120 -0.092 0.000 0.276 78 V C -0.385 175.650 176.094 -0.099 0.000 1.028 78 V CA -0.229 61.973 62.300 -0.164 0.000 0.860 78 V CB 0.970 32.644 31.823 -0.247 0.000 0.990 78 V HN 0.422 nan 8.190 nan 0.000 0.453 79 F N 1.338 121.441 119.950 0.256 0.000 2.593 79 F HA 0.440 4.912 4.527 -0.091 0.000 0.320 79 F C 0.531 176.634 175.800 0.505 0.000 1.060 79 F CA -0.926 57.292 58.000 0.364 0.000 0.940 79 F CB 1.579 40.716 39.000 0.228 0.000 1.268 79 F HN 0.501 nan 8.300 nan 0.000 0.475 80 E N 1.040 121.704 120.200 0.773 0.000 2.502 80 E HA -0.104 4.191 4.350 -0.092 0.000 0.261 80 E C -1.230 175.588 176.600 0.364 0.000 0.974 80 E CA -0.030 56.707 56.400 0.561 0.000 0.936 80 E CB 0.392 30.347 29.700 0.425 0.000 0.926 80 E HN 0.587 nan 8.360 nan 0.000 0.459 81 H N 3.886 123.038 119.070 0.137 0.000 2.517 81 H HA 0.421 4.922 4.556 -0.092 0.000 0.317 81 H C -1.342 174.004 175.328 0.031 0.000 1.080 81 H CA -0.478 55.613 56.048 0.071 0.000 1.301 81 H CB 0.528 30.299 29.762 0.016 0.000 1.425 81 H HN 0.347 nan 8.280 nan 0.000 0.471 82 L N 4.237 125.105 121.223 -0.592 0.000 2.354 82 L HA 0.251 4.536 4.340 -0.092 0.000 0.269 82 L C 0.700 177.171 176.870 -0.666 0.000 1.005 82 L CA -0.468 54.071 54.840 -0.501 0.000 0.819 82 L CB 2.115 44.041 42.059 -0.221 0.000 1.311 82 L HN 0.690 nan 8.230 nan 0.000 0.423 83 D N 0.001 120.162 120.400 -0.399 0.000 2.348 83 D HA 0.020 4.605 4.640 -0.092 0.000 0.211 83 D C 0.264 176.501 176.300 -0.105 0.000 0.998 83 D CA 0.669 54.547 54.000 -0.203 0.000 0.873 83 D CB 0.483 41.245 40.800 -0.064 0.000 0.925 83 D HN 0.436 nan 8.370 nan 0.000 0.524 84 Q N 0.569 120.298 119.800 -0.119 0.000 2.495 84 Q HA 0.435 4.720 4.340 -0.092 0.000 0.287 84 Q C -1.970 173.967 176.000 -0.104 0.000 1.078 84 Q CA -0.803 54.953 55.803 -0.079 0.000 0.793 84 Q CB 2.126 30.832 28.738 -0.054 0.000 1.459 84 Q HN -0.042 nan 8.270 nan 0.000 0.422 85 D N 0.402 120.747 120.400 -0.090 0.000 2.579 85 D HA 0.217 4.802 4.640 -0.092 0.000 0.257 85 D C -0.150 176.084 176.300 -0.110 0.000 1.176 85 D CA -0.771 53.159 54.000 -0.117 0.000 0.914 85 D CB 0.448 41.186 40.800 -0.103 0.000 1.431 85 D HN 0.485 nan 8.370 nan 0.000 0.454 86 L N 0.735 121.871 121.223 -0.145 0.000 2.141 86 L HA 0.056 4.341 4.340 -0.092 0.000 0.209 86 L C 2.061 178.909 176.870 -0.037 0.000 1.094 86 L CA 1.736 56.506 54.840 -0.117 0.000 0.763 86 L CB -0.629 41.335 42.059 -0.159 0.000 0.908 86 L HN 0.662 nan 8.230 nan 0.000 0.437 87 K N -0.337 120.039 120.400 -0.040 0.000 2.032 87 K HA -0.244 4.021 4.320 -0.092 0.000 0.209 87 K C 2.143 178.750 176.600 0.012 0.000 1.048 87 K CA 1.878 58.165 56.287 0.000 0.000 0.927 87 K CB -0.050 32.443 32.500 -0.012 0.000 0.712 87 K HN 0.321 nan 8.250 nan 0.000 0.441 88 K N 0.355 120.752 120.400 -0.005 0.000 2.103 88 K HA -0.126 4.139 4.320 -0.092 0.000 0.204 88 K C 2.097 178.707 176.600 0.016 0.000 1.052 88 K CA 0.885 57.174 56.287 0.003 0.000 0.945 88 K CB -0.142 32.353 32.500 -0.008 0.000 0.722 88 K HN 0.077 nan 8.250 nan 0.000 0.443 89 L N 1.462 122.695 121.223 0.016 0.000 2.017 89 L HA -0.146 4.139 4.340 -0.092 0.000 0.208 89 L C 1.812 178.717 176.870 0.058 0.000 1.073 89 L CA 1.614 56.480 54.840 0.044 0.000 0.745 89 L CB -0.387 41.712 42.059 0.066 0.000 0.894 89 L HN 0.118 nan 8.230 nan 0.000 0.432 90 L N -0.563 120.697 121.223 0.061 0.000 2.131 90 L HA -0.204 4.081 4.340 -0.092 0.000 0.210 90 L C 2.035 178.938 176.870 0.055 0.000 1.092 90 L CA 1.010 55.891 54.840 0.068 0.000 0.759 90 L CB -0.831 41.274 42.059 0.077 0.000 0.903 90 L HN 0.288 nan 8.230 nan 0.000 0.435 91 D N -0.276 120.153 120.400 0.048 0.000 2.263 91 D HA -0.117 4.468 4.640 -0.092 0.000 0.208 91 D C 1.759 178.079 176.300 0.034 0.000 0.971 91 D CA 1.359 55.384 54.000 0.042 0.000 0.867 91 D CB 0.119 40.941 40.800 0.037 0.000 0.929 91 D HN 0.370 nan 8.370 nan 0.000 0.492 92 V N -2.584 117.351 119.914 0.034 0.000 3.319 92 V HA 0.293 4.358 4.120 -0.092 0.000 0.317 92 V C 0.213 176.325 176.094 0.030 0.000 1.411 92 V CA -0.560 61.758 62.300 0.029 0.000 1.112 92 V CB -0.387 31.452 31.823 0.026 0.000 1.031 92 V HN -0.041 nan 8.190 nan 0.000 0.448 93 C N 2.297 121.619 119.300 0.036 0.000 2.248 93 C HA 0.434 4.839 4.460 -0.092 0.000 0.320 93 C C 0.515 175.521 174.990 0.027 0.000 1.065 93 C CA -0.749 58.290 59.018 0.034 0.000 1.558 93 C CB -0.828 26.941 27.740 0.048 0.000 1.787 93 C HN 0.726 nan 8.230 nan 0.000 0.426 94 E N 1.390 121.601 120.200 0.019 0.000 2.480 94 E HA 0.323 4.618 4.350 -0.092 0.000 0.258 94 E C 1.324 177.929 176.600 0.009 0.000 0.984 94 E CA 1.217 57.624 56.400 0.013 0.000 0.930 94 E CB 0.269 29.974 29.700 0.008 0.000 0.936 94 E HN 1.009 nan 8.360 nan 0.000 0.466 95 G N 2.827 111.631 108.800 0.006 0.000 2.179 95 G HA2 -0.238 3.667 3.960 -0.092 0.000 0.260 95 G HA3 -0.238 3.667 3.960 -0.092 0.000 0.260 95 G C 0.676 175.579 174.900 0.005 0.000 0.977 95 G CA 0.138 45.238 45.100 -0.000 0.000 0.641 95 G HN 1.517 nan 8.290 nan 0.000 0.533 96 G N -1.254 107.557 108.800 0.018 0.000 2.615 96 G HA2 0.079 3.984 3.960 -0.092 0.000 0.218 96 G HA3 0.079 3.984 3.960 -0.092 0.000 0.218 96 G C -0.140 174.781 174.900 0.035 0.000 1.339 96 G CA -0.239 44.880 45.100 0.032 0.000 0.884 96 G HN 1.236 nan 8.290 nan 0.000 0.559 97 L N 0.594 121.845 121.223 0.047 0.000 2.360 97 L HA 0.470 4.755 4.340 -0.092 0.000 0.271 97 L C 0.720 177.598 176.870 0.014 0.000 1.057 97 L CA -1.066 53.796 54.840 0.036 0.000 0.803 97 L CB 1.107 43.198 42.059 0.054 0.000 1.207 97 L HN 0.513 nan 8.230 nan 0.000 0.445 98 E N 0.738 120.932 120.200 -0.010 0.000 2.442 98 E HA -0.043 4.252 4.350 -0.092 0.000 0.262 98 E C 1.112 177.702 176.600 -0.017 0.000 1.004 98 E CA 0.281 56.670 56.400 -0.018 0.000 0.928 98 E CB 0.891 30.570 29.700 -0.035 0.000 0.937 98 E HN 0.701 nan 8.360 nan 0.000 0.446 99 S N 1.554 117.254 115.700 0.001 0.000 2.383 99 S HA -0.191 4.224 4.470 -0.092 0.000 0.229 99 S C 1.844 176.446 174.600 0.004 0.000 1.030 99 S CA 1.283 59.504 58.200 0.035 0.000 1.002 99 S CB -0.365 62.856 63.200 0.036 0.000 0.829 99 S HN 0.386 nan 8.310 nan 0.000 0.467 100 V N 2.014 121.900 119.914 -0.046 0.000 2.453 100 V HA -0.117 3.948 4.120 -0.092 0.000 0.247 100 V C 2.321 178.334 176.094 -0.136 0.000 1.048 100 V CA 2.505 64.755 62.300 -0.083 0.000 1.049 100 V CB -1.276 30.500 31.823 -0.079 0.000 0.672 100 V HN 0.667 nan 8.190 nan 0.000 0.457 101 T N 0.732 115.177 114.554 -0.181 0.000 2.777 101 T HA -0.042 4.253 4.350 -0.092 0.000 0.266 101 T C 2.036 176.484 174.700 -0.419 0.000 1.040 101 T CA 1.558 63.425 62.100 -0.388 0.000 1.141 101 T CB -0.534 68.106 68.868 -0.381 0.000 0.868 101 T HN 0.666 nan 8.240 nan 0.000 0.444 102 A N 1.673 124.414 122.820 -0.131 0.000 1.933 102 A HA -0.102 4.163 4.320 -0.092 0.000 0.218 102 A C 2.221 179.862 177.584 0.095 0.000 1.175 102 A CA 1.887 53.954 52.037 0.051 0.000 0.628 102 A CB -0.517 18.600 19.000 0.194 0.000 0.814 102 A HN 0.496 nan 8.150 nan 0.000 0.444 103 K N -0.352 120.096 120.400 0.081 0.000 2.057 103 K HA -0.126 4.139 4.320 -0.092 0.000 0.206 103 K C 2.313 178.995 176.600 0.137 0.000 1.050 103 K CA 1.592 57.953 56.287 0.122 0.000 0.935 103 K CB -0.243 32.196 32.500 -0.103 0.000 0.715 103 K HN 0.403 nan 8.250 nan 0.000 0.439 104 S N -0.021 115.673 115.700 -0.010 0.000 2.356 104 S HA -0.109 4.306 4.470 -0.092 0.000 0.223 104 S C 1.791 176.468 174.600 0.127 0.000 1.032 104 S CA 1.077 59.272 58.200 -0.009 0.000 1.005 104 S CB -0.457 62.655 63.200 -0.147 0.000 0.867 104 S HN 0.450 nan 8.310 nan 0.000 0.449 105 F N 0.594 120.565 119.950 0.036 0.000 2.171 105 F HA -0.073 4.398 4.527 -0.092 0.000 0.300 105 F C 2.262 178.065 175.800 0.005 0.000 1.090 105 F CA 0.521 58.530 58.000 0.015 0.000 1.293 105 F CB -0.259 38.752 39.000 0.018 0.000 1.013 105 F HN 0.286 nan 8.300 nan 0.000 0.486 106 L N 0.324 121.671 121.223 0.207 0.000 2.046 106 L HA -0.195 4.090 4.340 -0.092 0.000 0.208 106 L C 2.171 179.087 176.870 0.076 0.000 1.077 106 L CA 1.373 56.271 54.840 0.097 0.000 0.747 106 L CB -0.836 41.200 42.059 -0.038 0.000 0.896 106 L HN 0.101 nan 8.230 nan 0.000 0.432 107 L N -0.592 120.675 121.223 0.073 0.000 2.042 107 L HA -0.260 4.025 4.340 -0.092 0.000 0.210 107 L C 2.459 179.245 176.870 -0.141 0.000 1.076 107 L CA 1.886 56.570 54.840 -0.260 0.000 0.749 107 L CB -0.648 41.243 42.059 -0.280 0.000 0.893 107 L HN 0.446 nan 8.230 nan 0.000 0.432 108 Q N -1.172 118.620 119.800 -0.012 0.000 2.079 108 Q HA -0.189 4.096 4.340 -0.092 0.000 0.200 108 Q C 2.204 178.201 176.000 -0.006 0.000 0.974 108 Q CA 1.494 57.304 55.803 0.012 0.000 0.840 108 Q CB -0.393 28.386 28.738 0.069 0.000 0.898 108 Q HN 0.484 nan 8.270 nan 0.000 0.430 109 L N 0.909 122.129 121.223 -0.004 0.000 2.012 109 L HA -0.192 4.093 4.340 -0.092 0.000 0.210 109 L C 1.941 178.784 176.870 -0.044 0.000 1.073 109 L CA 1.722 56.550 54.840 -0.021 0.000 0.748 109 L CB -0.520 41.530 42.059 -0.016 0.000 0.891 109 L HN 0.187 nan 8.230 nan 0.000 0.431 110 L N -0.489 120.694 121.223 -0.066 0.000 2.093 110 L HA -0.191 4.094 4.340 -0.092 0.000 0.208 110 L C 2.443 179.243 176.870 -0.116 0.000 1.085 110 L CA 1.131 55.918 54.840 -0.089 0.000 0.755 110 L CB -0.772 41.221 42.059 -0.109 0.000 0.904 110 L HN 0.412 nan 8.230 nan 0.000 0.435 111 N N 0.283 118.914 118.700 -0.114 0.000 2.084 111 N HA -0.143 4.542 4.740 -0.092 0.000 0.190 111 N C 1.844 177.197 175.510 -0.262 0.000 1.030 111 N CA 1.669 54.659 53.050 -0.101 0.000 0.849 111 N CB -0.309 38.187 38.487 0.015 0.000 1.012 111 N HN 0.383 nan 8.380 nan 0.000 0.423 112 G N 1.546 110.199 108.800 -0.245 0.000 2.418 112 G HA2 -0.176 3.729 3.960 -0.092 0.000 0.217 112 G HA3 -0.176 3.729 3.960 -0.092 0.000 0.217 112 G C 1.712 176.408 174.900 -0.340 0.000 1.158 112 G CA 0.375 45.246 45.100 -0.382 0.000 0.771 112 G HN 0.237 nan 8.290 nan 0.000 0.545 113 I N 1.322 121.772 120.570 -0.200 0.000 2.226 113 I HA -0.167 3.948 4.170 -0.092 0.000 0.245 113 I C 3.300 179.184 176.117 -0.388 0.000 1.100 113 I CA 0.940 62.084 61.300 -0.259 0.000 1.374 113 I CB -0.197 37.700 38.000 -0.171 0.000 1.057 113 I HN 0.248 nan 8.210 nan 0.000 0.413 114 A N 0.201 122.883 122.820 -0.230 0.000 1.908 114 A HA -0.305 3.960 4.320 -0.092 0.000 0.218 114 A C 2.293 179.818 177.584 -0.099 0.000 1.181 114 A CA 1.750 53.717 52.037 -0.118 0.000 0.627 114 A CB -1.115 17.847 19.000 -0.062 0.000 0.818 114 A HN 0.549 nan 8.150 nan 0.000 0.445 115 Y N 0.116 120.232 120.300 -0.306 0.000 2.128 115 Y HA -0.314 4.181 4.550 -0.092 0.000 0.284 115 Y C 2.587 178.342 175.900 -0.241 0.000 1.154 115 Y CA 1.866 59.792 58.100 -0.290 0.000 1.149 115 Y CB -0.746 37.390 38.460 -0.540 0.000 0.976 115 Y HN 0.375 nan 8.280 nan 0.000 0.505 116 C N -0.071 119.048 119.300 -0.301 0.000 2.446 116 C HA -0.148 4.257 4.460 -0.092 0.000 0.277 116 C C 2.531 177.476 174.990 -0.076 0.000 1.275 116 C CA 1.378 60.175 59.018 -0.369 0.000 1.727 116 C CB -1.534 25.648 27.740 -0.930 0.000 2.010 116 C HN 0.659 nan 8.230 nan 0.000 0.486 117 H N 0.219 119.228 119.070 -0.101 0.000 2.387 117 H HA -0.163 4.338 4.556 -0.092 0.000 0.299 117 H C 1.641 176.958 175.328 -0.018 0.000 1.099 117 H CA 1.254 57.307 56.048 0.008 0.000 1.315 117 H CB -0.076 29.714 29.762 0.047 0.000 1.380 117 H HN 0.443 nan 8.280 nan 0.000 0.513 118 D N 0.391 120.808 120.400 0.028 0.000 2.263 118 D HA -0.085 4.500 4.640 -0.092 0.000 0.208 118 D C 1.452 177.704 176.300 -0.080 0.000 0.971 118 D CA 0.968 54.944 54.000 -0.039 0.000 0.867 118 D CB -0.036 40.704 40.800 -0.100 0.000 0.929 118 D HN 0.344 nan 8.370 nan 0.000 0.492 119 R N -0.173 120.252 120.500 -0.126 0.000 2.388 119 R HA 0.297 4.582 4.340 -0.092 0.000 0.247 119 R C 0.138 176.432 176.300 -0.011 0.000 0.931 119 R CA -0.221 55.811 56.100 -0.113 0.000 1.082 119 R CB 0.433 30.603 30.300 -0.218 0.000 1.135 119 R HN -0.042 nan 8.270 nan 0.000 0.525 120 R N -0.347 120.196 120.500 0.070 0.000 3.641 120 R HA -0.134 4.151 4.340 -0.092 0.000 0.286 120 R C -0.886 175.558 176.300 0.241 0.000 1.153 120 R CA 0.532 56.746 56.100 0.190 0.000 0.775 120 R CB -2.157 28.180 30.300 0.062 0.000 1.215 120 R HN 0.006 nan 8.270 nan 0.000 0.474 121 V N 2.098 122.131 119.914 0.199 0.000 2.394 121 V HA 0.424 4.489 4.120 -0.092 0.000 0.282 121 V C 0.766 177.129 176.094 0.448 0.000 1.031 121 V CA -0.441 62.009 62.300 0.250 0.000 0.881 121 V CB 1.767 33.681 31.823 0.151 0.000 0.982 121 V HN 0.132 nan 8.190 nan 0.000 0.451 122 L N 3.447 124.900 121.223 0.384 0.000 2.334 122 L HA 0.552 4.837 4.340 -0.092 0.000 0.270 122 L C 1.070 178.080 176.870 0.234 0.000 1.018 122 L CA -0.758 54.296 54.840 0.356 0.000 0.811 122 L CB 1.646 43.732 42.059 0.046 0.000 1.271 122 L HN 0.683 nan 8.230 nan 0.000 0.443 123 H N 1.454 120.431 119.070 -0.155 0.000 2.334 123 H HA 0.153 4.653 4.556 -0.092 0.000 0.315 123 H C 0.751 175.981 175.328 -0.164 0.000 1.056 123 H CA 1.116 56.874 56.048 -0.482 0.000 1.418 123 H CB 0.716 29.837 29.762 -1.069 0.000 1.464 123 H HN 0.586 nan 8.280 nan 0.000 0.587 124 R N -0.622 119.953 120.500 0.125 0.000 3.785 124 R HA -0.183 4.102 4.340 -0.092 0.000 0.476 124 R C -0.487 175.919 176.300 0.178 0.000 0.905 124 R CA 1.326 57.498 56.100 0.121 0.000 1.412 124 R CB -1.413 28.928 30.300 0.067 0.000 2.077 124 R HN 0.347 nan 8.270 nan 0.000 0.504 125 D N 0.270 120.874 120.400 0.340 0.000 2.940 125 D HA 0.247 4.832 4.640 -0.092 0.000 0.366 125 D C -0.481 175.878 176.300 0.099 0.000 1.446 125 D CA -0.236 53.902 54.000 0.229 0.000 0.780 125 D CB 0.391 41.298 40.800 0.177 0.000 1.206 125 D HN 0.104 nan 8.370 nan 0.000 0.454 126 L N 1.725 122.846 121.223 -0.169 0.000 2.490 126 L HA 0.193 4.478 4.340 -0.092 0.000 0.274 126 L C 0.612 177.262 176.870 -0.367 0.000 1.201 126 L CA 0.688 55.242 54.840 -0.476 0.000 0.869 126 L CB 0.340 42.148 42.059 -0.418 0.000 1.123 126 L HN 0.177 nan 8.230 nan 0.000 0.484 127 K N 1.971 122.093 120.400 -0.463 0.000 2.607 127 K HA 0.374 4.639 4.320 -0.092 0.000 0.287 127 K C -2.827 173.506 176.600 -0.445 0.000 0.996 127 K CA -1.559 54.311 56.287 -0.696 0.000 0.876 127 K CB 1.331 33.549 32.500 -0.470 0.000 1.496 127 K HN -0.056 nan 8.250 nan 0.000 0.415 128 P HA -0.255 nan 4.420 nan 0.000 0.216 128 P C 1.327 178.532 177.300 -0.159 0.000 1.150 128 P CA 1.441 64.419 63.100 -0.203 0.000 0.843 128 P CB 0.179 31.825 31.700 -0.090 0.000 0.787 129 Q N 0.145 119.861 119.800 -0.140 0.000 2.291 129 Q HA -0.178 4.107 4.340 -0.092 0.000 0.206 129 Q C 0.927 176.856 176.000 -0.120 0.000 0.976 129 Q CA 1.592 57.328 55.803 -0.111 0.000 0.875 129 Q CB -0.399 28.280 28.738 -0.097 0.000 0.927 129 Q HN 0.305 nan 8.270 nan 0.000 0.450 130 N N -0.832 117.783 118.700 -0.142 0.000 2.235 130 N HA 0.086 4.771 4.740 -0.092 0.000 0.209 130 N C -0.647 174.781 175.510 -0.136 0.000 1.122 130 N CA 0.036 53.015 53.050 -0.119 0.000 0.845 130 N CB 0.212 38.664 38.487 -0.058 0.000 1.004 130 N HN 0.128 nan 8.380 nan 0.000 0.499 131 L N 1.476 122.599 121.223 -0.166 0.000 2.272 131 L HA 0.415 4.700 4.340 -0.092 0.000 0.284 131 L C -0.257 176.500 176.870 -0.189 0.000 1.045 131 L CA -0.642 54.091 54.840 -0.178 0.000 0.842 131 L CB 0.769 42.703 42.059 -0.209 0.000 1.224 131 L HN 0.033 nan 8.230 nan 0.000 0.430 132 L N 4.336 125.463 121.223 -0.160 0.000 2.375 132 L HA 0.550 4.835 4.340 -0.092 0.000 0.271 132 L C -0.226 176.532 176.870 -0.186 0.000 1.107 132 L CA -0.412 54.333 54.840 -0.158 0.000 0.806 132 L CB 1.434 43.417 42.059 -0.127 0.000 1.146 132 L HN 0.468 nan 8.230 nan 0.000 0.447 133 I N 1.597 122.059 120.570 -0.179 0.000 2.619 133 I HA 0.292 4.407 4.170 -0.092 0.000 0.292 133 I C -0.575 175.480 176.117 -0.103 0.000 1.100 133 I CA -0.674 60.523 61.300 -0.171 0.000 1.043 133 I CB 2.150 40.017 38.000 -0.222 0.000 1.239 133 I HN 0.671 nan 8.210 nan 0.000 0.420 134 N N 4.437 123.100 118.700 -0.062 0.000 2.671 134 N HA 0.423 5.108 4.740 -0.092 0.000 0.303 134 N C 0.370 175.875 175.510 -0.008 0.000 1.277 134 N CA -0.751 52.272 53.050 -0.045 0.000 0.933 134 N CB 0.743 39.205 38.487 -0.042 0.000 1.190 134 N HN 0.393 nan 8.380 nan 0.000 0.600 135 R N -1.073 119.425 120.500 -0.004 0.000 2.235 135 R HA 0.023 4.308 4.340 -0.092 0.000 0.213 135 R C 0.187 176.501 176.300 0.022 0.000 1.059 135 R CA 0.919 57.026 56.100 0.011 0.000 0.997 135 R CB -0.031 30.272 30.300 0.006 0.000 0.884 135 R HN 0.623 nan 8.270 nan 0.000 0.462 136 E N -0.861 119.352 120.200 0.021 0.000 2.489 136 E HA 0.105 4.400 4.350 -0.092 0.000 0.193 136 E C 0.808 177.438 176.600 0.050 0.000 1.057 136 E CA 0.502 56.918 56.400 0.026 0.000 0.866 136 E CB 0.712 30.420 29.700 0.013 0.000 0.916 136 E HN 0.409 nan 8.360 nan 0.000 0.500 137 G N 0.804 109.656 108.800 0.086 0.000 2.143 137 G HA2 -0.323 3.582 3.960 -0.092 0.000 0.249 137 G HA3 -0.323 3.582 3.960 -0.092 0.000 0.249 137 G C -0.091 174.930 174.900 0.202 0.000 0.981 137 G CA -0.067 45.141 45.100 0.179 0.000 0.665 137 G HN 0.302 nan 8.290 nan 0.000 0.528 138 E N -0.304 119.951 120.200 0.091 0.000 2.259 138 E HA 0.517 4.812 4.350 -0.092 0.000 0.281 138 E C 0.042 176.637 176.600 -0.008 0.000 1.027 138 E CA -0.555 55.876 56.400 0.052 0.000 0.838 138 E CB 1.525 31.232 29.700 0.011 0.000 1.066 138 E HN 0.374 nan 8.360 nan 0.000 0.401 139 L N 3.617 124.823 121.223 -0.027 0.000 2.317 139 L HA 0.434 4.719 4.340 -0.092 0.000 0.281 139 L C -1.011 175.816 176.870 -0.073 0.000 1.024 139 L CA -0.409 54.347 54.840 -0.140 0.000 0.810 139 L CB 0.566 42.505 42.059 -0.201 0.000 1.240 139 L HN 0.367 nan 8.230 nan 0.000 0.427 140 K N 6.208 126.558 120.400 -0.084 0.000 2.482 140 K HA 0.492 4.757 4.320 -0.092 0.000 0.251 140 K C -1.296 175.285 176.600 -0.030 0.000 0.936 140 K CA -0.618 55.649 56.287 -0.033 0.000 0.791 140 K CB 2.497 34.984 32.500 -0.021 0.000 1.213 140 K HN 0.536 nan 8.250 nan 0.000 0.428 141 I N 2.449 123.036 120.570 0.028 0.000 2.395 141 I HA 0.259 4.374 4.170 -0.092 0.000 0.289 141 I C 0.247 176.429 176.117 0.109 0.000 1.023 141 I CA -0.346 60.994 61.300 0.067 0.000 1.350 141 I CB 1.400 39.520 38.000 0.200 0.000 1.409 141 I HN 0.600 nan 8.210 nan 0.000 0.507 142 A N 3.955 126.806 122.820 0.051 0.000 2.312 142 A HA 0.571 4.836 4.320 -0.092 0.000 0.328 142 A C 0.159 177.826 177.584 0.138 0.000 1.158 142 A CA -0.300 51.731 52.037 -0.009 0.000 0.821 142 A CB 0.673 19.594 19.000 -0.132 0.000 1.170 142 A HN 0.862 nan 8.150 nan 0.000 0.490 143 D N -1.296 119.133 120.400 0.048 0.000 2.981 143 D HA -0.158 4.427 4.640 -0.092 0.000 0.203 143 D C -0.285 175.943 176.300 -0.121 0.000 1.049 143 D CA 1.168 55.197 54.000 0.048 0.000 1.003 143 D CB -1.988 38.870 40.800 0.096 0.000 1.085 143 D HN 0.493 nan 8.370 nan 0.000 0.432 144 F N 0.739 120.708 119.950 0.032 0.000 2.608 144 F HA 0.312 4.784 4.527 -0.091 0.000 0.380 144 F C 2.001 177.785 175.800 -0.028 0.000 1.083 144 F CA 2.211 60.227 58.000 0.026 0.000 1.266 144 F CB 0.719 39.827 39.000 0.180 0.000 1.076 144 F HN 0.200 nan 8.300 nan 0.000 0.574 145 G N 3.808 112.710 108.800 0.171 0.000 2.234 145 G HA2 -0.327 3.578 3.960 -0.092 0.000 0.260 145 G HA3 -0.327 3.578 3.960 -0.092 0.000 0.260 145 G C 1.018 175.881 174.900 -0.061 0.000 0.987 145 G CA 0.426 45.582 45.100 0.093 0.000 0.625 145 G HN 0.627 nan 8.290 nan 0.000 0.532 146 L N 0.345 121.501 121.223 -0.111 0.000 2.217 146 L HA 0.131 4.416 4.340 -0.092 0.000 0.211 146 L C 3.271 179.987 176.870 -0.256 0.000 1.107 146 L CA 1.461 56.164 54.840 -0.228 0.000 0.783 146 L CB -0.611 41.380 42.059 -0.113 0.000 0.919 146 L HN 0.430 nan 8.230 nan 0.000 0.442 147 A N 0.199 122.969 122.820 -0.083 0.000 1.940 147 A HA -0.250 4.015 4.320 -0.092 0.000 0.219 147 A C 2.435 179.999 177.584 -0.033 0.000 1.176 147 A CA 1.629 53.680 52.037 0.024 0.000 0.631 147 A CB -0.544 18.481 19.000 0.040 0.000 0.814 147 A HN 0.324 nan 8.150 nan 0.000 0.446 148 R N -0.664 119.793 120.500 -0.073 0.000 2.115 148 R HA -0.065 4.220 4.340 -0.092 0.000 0.230 148 R C 2.252 178.459 176.300 -0.156 0.000 1.111 148 R CA 1.217 57.278 56.100 -0.066 0.000 0.976 148 R CB -0.280 30.001 30.300 -0.032 0.000 0.870 148 R HN 0.489 nan 8.270 nan 0.000 0.445 149 A N -0.419 122.193 122.820 -0.348 0.000 1.898 149 A HA -0.028 4.237 4.320 -0.092 0.000 0.214 149 A C 1.446 178.734 177.584 -0.492 0.000 1.183 149 A CA 0.919 52.600 52.037 -0.593 0.000 0.622 149 A CB -0.138 18.182 19.000 -1.133 0.000 0.824 149 A HN 0.394 nan 8.150 nan 0.000 0.444 150 F N -1.194 118.671 119.950 -0.142 0.000 2.706 150 F HA 0.429 4.901 4.527 -0.092 0.000 0.313 150 F C 1.369 177.192 175.800 0.037 0.000 1.096 150 F CA 0.116 58.047 58.000 -0.115 0.000 1.219 150 F CB 0.533 39.314 39.000 -0.364 0.000 1.051 150 F HN 0.479 nan 8.300 nan 0.000 0.568 162 V N 2.529 122.399 119.914 -0.074 0.000 2.481 162 V HA 0.341 4.406 4.120 -0.092 0.000 0.286 162 V C 0.310 176.327 176.094 -0.128 0.000 1.042 162 V CA 0.032 62.280 62.300 -0.087 0.000 0.928 162 V CB 1.688 33.482 31.823 -0.049 0.000 0.986 162 V HN 0.151 nan 8.190 nan 0.000 0.462 163 T N 6.523 120.973 114.554 -0.174 0.000 2.729 163 T HA 0.351 4.646 4.350 -0.092 0.000 0.296 163 T C 0.934 175.561 174.700 -0.121 0.000 0.928 163 T CA -0.057 61.866 62.100 -0.295 0.000 1.045 163 T CB 0.366 69.004 68.868 -0.383 0.000 0.902 163 T HN 0.450 nan 8.240 nan 0.000 0.500 164 L N 1.959 123.144 121.223 -0.064 0.000 2.640 164 L HA 0.175 4.460 4.340 -0.092 0.000 0.230 164 L C 1.509 178.491 176.870 0.187 0.000 1.123 164 L CA -0.172 54.717 54.840 0.082 0.000 0.900 164 L CB 0.021 42.134 42.059 0.091 0.000 1.146 164 L HN 0.683 nan 8.230 nan 0.000 0.484 165 W N -0.164 121.046 121.300 -0.150 0.000 2.387 165 W HA -0.165 4.440 4.660 -0.091 0.000 0.272 165 W C 1.468 177.719 176.519 -0.447 0.000 1.224 165 W CA 0.610 57.724 57.345 -0.385 0.000 1.210 165 W CB -0.921 28.099 29.460 -0.734 0.000 1.125 165 W HN 0.234 nan 8.180 nan 0.000 0.572 166 Y N -0.991 119.555 120.300 0.408 0.000 2.531 166 Y HA 0.296 4.792 4.550 -0.089 0.000 0.249 166 Y C 1.010 177.161 175.900 0.418 0.000 1.168 166 Y CA -0.557 57.774 58.100 0.385 0.000 1.226 166 Y CB -0.127 38.474 38.460 0.234 0.000 1.177 166 Y HN -0.411 nan 8.280 nan 0.000 0.527 167 R N 1.502 122.212 120.500 0.351 0.000 2.308 167 R HA 0.562 4.847 4.340 -0.092 0.000 0.305 167 R C 0.163 176.411 176.300 -0.087 0.000 1.053 167 R CA -0.425 55.775 56.100 0.166 0.000 0.957 167 R CB 1.072 31.419 30.300 0.078 0.000 1.022 167 R HN 0.163 nan 8.270 nan 0.000 0.461 168 A N 5.228 127.872 122.820 -0.292 0.000 2.498 168 A HA 0.173 4.438 4.320 -0.092 0.000 0.239 168 A C -1.432 175.800 177.584 -0.587 0.000 1.068 168 A CA -1.182 50.314 52.037 -0.902 0.000 0.766 168 A CB 0.084 18.802 19.000 -0.470 0.000 1.003 168 A HN 0.480 nan 8.150 nan 0.000 0.497 169 P HA -0.218 nan 4.420 nan 0.000 0.216 169 P C 0.976 178.307 177.300 0.052 0.000 1.153 169 P CA 1.773 64.736 63.100 -0.228 0.000 0.858 169 P CB -0.079 31.601 31.700 -0.033 0.000 0.789 170 D N -0.542 119.949 120.400 0.151 0.000 2.178 170 D HA -0.097 4.488 4.640 -0.092 0.000 0.202 170 D C 1.787 178.144 176.300 0.096 0.000 0.974 170 D CA 1.034 55.185 54.000 0.253 0.000 0.841 170 D CB -0.985 40.035 40.800 0.368 0.000 0.953 170 D HN 0.049 nan 8.370 nan 0.000 0.478 171 V N 1.293 121.216 119.914 0.016 0.000 2.358 171 V HA -0.204 3.861 4.120 -0.092 0.000 0.246 171 V C 2.858 178.961 176.094 0.013 0.000 1.047 171 V CA 1.083 63.390 62.300 0.012 0.000 1.035 171 V CB -0.565 31.253 31.823 -0.007 0.000 0.658 171 V HN 0.172 nan 8.190 nan 0.000 0.452 172 L N -1.073 120.142 121.223 -0.015 0.000 2.131 172 L HA -0.150 4.135 4.340 -0.092 0.000 0.210 172 L C 2.184 179.075 176.870 0.035 0.000 1.092 172 L CA 1.514 56.348 54.840 -0.009 0.000 0.759 172 L CB -0.329 41.691 42.059 -0.065 0.000 0.903 172 L HN 0.323 nan 8.230 nan 0.000 0.435 173 M N -1.006 118.635 119.600 0.069 0.000 2.505 173 M HA 0.173 4.598 4.480 -0.092 0.000 0.230 173 M C 1.049 177.394 176.300 0.076 0.000 1.153 173 M CA 0.543 55.907 55.300 0.106 0.000 0.997 173 M CB 0.561 33.258 32.600 0.161 0.000 1.606 173 M HN 0.374 nan 8.290 nan 0.000 0.481 174 G N 0.096 108.930 108.800 0.057 0.000 2.163 174 G HA2 -0.204 3.701 3.960 -0.092 0.000 0.213 174 G HA3 -0.204 3.701 3.960 -0.092 0.000 0.213 174 G C 0.203 175.131 174.900 0.047 0.000 0.991 174 G CA 0.172 45.300 45.100 0.046 0.000 0.653 174 G HN 0.446 nan 8.290 nan 0.000 0.518 175 S N 0.444 116.179 115.700 0.057 0.000 2.537 175 S HA 0.397 4.812 4.470 -0.092 0.000 0.286 175 S C 1.512 176.143 174.600 0.052 0.000 1.299 175 S CA 1.028 59.265 58.200 0.060 0.000 1.067 175 S CB 0.569 63.818 63.200 0.082 0.000 0.864 175 S HN 0.807 nan 8.310 nan 0.000 0.494 176 K N 3.449 123.880 120.400 0.052 0.000 2.358 176 K HA 0.179 4.444 4.320 -0.092 0.000 0.200 176 K C 0.138 176.776 176.600 0.063 0.000 1.030 176 K CA -0.435 55.884 56.287 0.052 0.000 1.097 176 K CB -0.019 32.510 32.500 0.048 0.000 0.862 176 K HN 0.583 nan 8.250 nan 0.000 0.534 177 K N 0.996 121.437 120.400 0.069 0.000 2.380 177 K HA -0.093 4.172 4.320 -0.092 0.000 0.267 177 K C -0.545 176.121 176.600 0.109 0.000 0.990 177 K CA -0.676 55.667 56.287 0.093 0.000 0.946 177 K CB 0.066 32.623 32.500 0.094 0.000 0.937 177 K HN 0.106 nan 8.250 nan 0.000 0.491 178 Y N 1.522 121.834 120.300 0.020 0.000 2.729 178 Y HA 0.015 4.510 4.550 -0.091 0.000 0.331 178 Y C -0.433 175.471 175.900 0.007 0.000 1.208 178 Y CA 0.815 58.922 58.100 0.012 0.000 1.521 178 Y CB 0.477 38.940 38.460 0.004 0.000 1.233 178 Y HN 0.680 nan 8.280 nan 0.000 0.539 179 S N 3.695 119.101 115.700 -0.489 0.000 2.562 179 S HA 0.160 4.575 4.470 -0.092 0.000 0.274 179 S C 0.502 174.814 174.600 -0.479 0.000 1.160 179 S CA -0.213 57.745 58.200 -0.402 0.000 0.933 179 S CB 0.837 63.974 63.200 -0.106 0.000 1.100 179 S HN 0.895 nan 8.310 nan 0.000 0.468 180 T N 0.602 114.867 114.554 -0.481 0.000 2.962 180 T HA -0.102 4.193 4.350 -0.092 0.000 0.270 180 T C 2.009 176.620 174.700 -0.149 0.000 1.088 180 T CA 1.833 63.609 62.100 -0.539 0.000 1.127 180 T CB -1.042 67.441 68.868 -0.640 0.000 0.883 180 T HN 0.826 nan 8.240 nan 0.000 0.493 181 T N 0.815 115.333 114.554 -0.060 0.000 2.881 181 T HA 0.028 4.323 4.350 -0.092 0.000 0.270 181 T C 1.944 176.711 174.700 0.112 0.000 1.068 181 T CA 0.758 62.889 62.100 0.052 0.000 1.131 181 T CB -0.868 68.023 68.868 0.038 0.000 0.871 181 T HN 0.484 nan 8.240 nan 0.000 0.479 182 I N 1.789 122.398 120.570 0.065 0.000 2.208 182 I HA -0.160 3.955 4.170 -0.092 0.000 0.245 182 I C 2.338 178.575 176.117 0.201 0.000 1.097 182 I CA 1.576 62.944 61.300 0.112 0.000 1.363 182 I CB -0.403 37.626 38.000 0.049 0.000 1.051 182 I HN 0.198 nan 8.210 nan 0.000 0.413 183 D N 0.701 121.221 120.400 0.199 0.000 2.183 183 D HA -0.100 4.485 4.640 -0.092 0.000 0.203 183 D C 2.199 178.630 176.300 0.218 0.000 0.969 183 D CA 1.069 55.199 54.000 0.217 0.000 0.842 183 D CB -0.005 40.981 40.800 0.310 0.000 0.957 183 D HN 0.225 nan 8.370 nan 0.000 0.484 184 I N 0.390 121.107 120.570 0.245 0.000 2.315 184 I HA -0.193 3.921 4.170 -0.092 0.000 0.248 184 I C 2.343 178.588 176.117 0.214 0.000 1.117 184 I CA 0.543 61.963 61.300 0.199 0.000 1.404 184 I CB -1.200 36.910 38.000 0.183 0.000 1.071 184 I HN 0.264 nan 8.210 nan 0.000 0.419 185 W N 2.300 123.667 121.300 0.112 0.000 2.335 185 W HA -0.240 4.364 4.660 -0.094 0.000 0.311 185 W C 2.491 179.119 176.519 0.181 0.000 1.213 185 W CA 1.955 59.383 57.345 0.137 0.000 1.274 185 W CB -0.306 29.225 29.460 0.117 0.000 1.148 185 W HN 0.114 nan 8.180 nan 0.000 0.498 186 S N 0.912 116.837 115.700 0.375 0.000 2.370 186 S HA -0.209 4.206 4.470 -0.092 0.000 0.226 186 S C 1.847 176.524 174.600 0.129 0.000 1.033 186 S CA 1.778 60.151 58.200 0.288 0.000 1.011 186 S CB -0.880 62.451 63.200 0.218 0.000 0.852 186 S HN 0.151 nan 8.310 nan 0.000 0.457 187 V N 1.834 121.797 119.914 0.082 0.000 2.332 187 V HA -0.182 3.882 4.120 -0.092 0.000 0.248 187 V C 2.667 178.803 176.094 0.071 0.000 1.055 187 V CA 1.981 64.311 62.300 0.050 0.000 1.038 187 V CB -1.596 30.252 31.823 0.041 0.000 0.651 187 V HN 0.599 nan 8.190 nan 0.000 0.450 188 G N -1.208 107.602 108.800 0.016 0.000 2.440 188 G HA2 -0.280 3.625 3.960 -0.092 0.000 0.218 188 G HA3 -0.280 3.625 3.960 -0.092 0.000 0.218 188 G C 1.721 176.600 174.900 -0.035 0.000 1.154 188 G CA 1.370 46.461 45.100 -0.016 0.000 0.767 188 G HN 0.547 nan 8.290 nan 0.000 0.552 189 C N 0.200 119.461 119.300 -0.066 0.000 2.440 189 C HA 0.105 4.510 4.460 -0.092 0.000 0.278 189 C C 2.828 177.908 174.990 0.151 0.000 1.295 189 C CA 0.354 59.385 59.018 0.022 0.000 1.738 189 C CB -0.914 26.965 27.740 0.232 0.000 1.987 189 C HN 0.467 nan 8.230 nan 0.000 0.492 190 I N -0.157 120.523 120.570 0.183 0.000 2.286 190 I HA -0.180 3.935 4.170 -0.092 0.000 0.245 190 I C 2.393 178.622 176.117 0.187 0.000 1.104 190 I CA 1.506 62.896 61.300 0.149 0.000 1.397 190 I CB -0.532 37.484 38.000 0.028 0.000 1.072 190 I HN 0.361 nan 8.210 nan 0.000 0.417 191 F N 1.831 121.776 119.950 -0.007 0.000 2.069 191 F HA -0.351 4.122 4.527 -0.091 0.000 0.298 191 F C 2.631 178.407 175.800 -0.042 0.000 1.113 191 F CA 1.362 59.346 58.000 -0.027 0.000 1.214 191 F CB 0.003 38.955 39.000 -0.080 0.000 0.978 191 F HN 0.064 nan 8.300 nan 0.000 0.474 192 A N -0.012 122.759 122.820 -0.082 0.000 1.908 192 A HA -0.306 3.959 4.320 -0.092 0.000 0.218 192 A C 2.039 179.571 177.584 -0.086 0.000 1.181 192 A CA 2.017 53.936 52.037 -0.197 0.000 0.627 192 A CB -1.076 17.805 19.000 -0.198 0.000 0.818 192 A HN 0.630 nan 8.150 nan 0.000 0.445 193 E N -0.707 119.491 120.200 -0.004 0.000 2.077 193 E HA -0.188 4.107 4.350 -0.092 0.000 0.193 193 E C 2.076 178.714 176.600 0.063 0.000 0.989 193 E CA 1.356 57.778 56.400 0.037 0.000 0.800 193 E CB -0.200 29.574 29.700 0.123 0.000 0.746 193 E HN 0.667 nan 8.360 nan 0.000 0.452 194 M N 0.317 119.984 119.600 0.111 0.000 2.117 194 M HA -0.162 4.263 4.480 -0.092 0.000 0.262 194 M C 2.501 178.854 176.300 0.089 0.000 1.065 194 M CA 1.550 56.933 55.300 0.138 0.000 1.114 194 M CB -0.217 32.519 32.600 0.227 0.000 1.361 194 M HN 0.237 nan 8.290 nan 0.000 0.408 195 V N -2.347 117.592 119.914 0.041 0.000 2.649 195 V HA -0.036 4.029 4.120 -0.092 0.000 0.248 195 V C 1.451 177.523 176.094 -0.037 0.000 1.054 195 V CA 1.562 63.854 62.300 -0.014 0.000 1.073 195 V CB -0.661 31.096 31.823 -0.111 0.000 0.699 195 V HN 0.367 nan 8.190 nan 0.000 0.463 196 N N 0.479 119.152 118.700 -0.045 0.000 2.356 196 N HA 0.259 4.944 4.740 -0.092 0.000 0.178 196 N C 1.702 177.197 175.510 -0.025 0.000 1.075 196 N CA 1.290 54.312 53.050 -0.048 0.000 0.889 196 N CB 0.990 39.435 38.487 -0.070 0.000 0.999 196 N HN 0.723 nan 8.380 nan 0.000 0.464 197 G N -0.253 108.545 108.800 -0.003 0.000 2.498 197 G HA2 -0.283 3.622 3.960 -0.092 0.000 0.229 197 G HA3 -0.283 3.622 3.960 -0.092 0.000 0.229 197 G C 0.462 175.368 174.900 0.010 0.000 1.156 197 G CA 0.835 45.943 45.100 0.013 0.000 0.680 197 G HN 0.510 nan 8.290 nan 0.000 0.512 198 T N 3.794 118.333 114.554 -0.024 0.000 2.929 198 T HA 0.646 4.941 4.350 -0.092 0.000 0.284 198 T C -2.496 172.148 174.700 -0.093 0.000 1.014 198 T CA -1.231 60.838 62.100 -0.053 0.000 1.051 198 T CB 1.888 70.709 68.868 -0.078 0.000 1.028 198 T HN 0.177 nan 8.240 nan 0.000 0.485 199 P HA 0.134 nan 4.420 nan 0.000 0.271 199 P C 0.573 177.660 177.300 -0.355 0.000 1.218 199 P CA -0.437 62.536 63.100 -0.213 0.000 0.780 199 P CB 0.690 32.158 31.700 -0.387 0.000 0.901 200 L N 2.442 123.420 121.223 -0.409 0.000 2.095 200 L HA 0.192 4.477 4.340 -0.092 0.000 0.204 200 L C 0.709 177.109 176.870 -0.783 0.000 1.080 200 L CA 1.594 56.032 54.840 -0.669 0.000 0.759 200 L CB -0.447 41.072 42.059 -0.899 0.000 0.914 200 L HN 0.257 nan 8.230 nan 0.000 0.439 201 F N 1.244 120.999 119.950 -0.324 0.000 2.531 201 F HA 0.372 4.846 4.527 -0.088 0.000 0.333 201 F C -2.094 173.341 175.800 -0.609 0.000 1.292 201 F CA -1.702 56.090 58.000 -0.346 0.000 1.184 201 F CB 0.693 39.596 39.000 -0.163 0.000 1.426 201 F HN -0.001 nan 8.300 nan 0.000 0.559 202 P HA 0.151 nan 4.420 nan 0.000 0.225 202 P C 0.495 177.440 177.300 -0.592 0.000 1.830 202 P CA 0.220 62.388 63.100 -1.555 0.000 1.051 202 P CB 0.478 31.263 31.700 -1.525 0.000 1.929 203 G N 0.812 109.486 108.800 -0.209 0.000 2.569 203 G HA2 0.311 4.216 3.960 -0.092 0.000 0.249 203 G HA3 0.311 4.216 3.960 -0.092 0.000 0.249 203 G C 0.979 176.004 174.900 0.209 0.000 1.216 203 G CA -0.496 44.622 45.100 0.029 0.000 0.845 203 G HN 0.241 nan 8.290 nan 0.000 0.568 204 V N -1.771 118.209 119.914 0.110 0.000 3.643 204 V HA 0.459 4.524 4.120 -0.092 0.000 0.280 204 V C 0.752 176.888 176.094 0.069 0.000 1.351 204 V CA 0.879 63.248 62.300 0.114 0.000 1.073 204 V CB -0.685 31.183 31.823 0.074 0.000 0.863 204 V HN 1.071 nan 8.190 nan 0.000 0.436 205 S N -1.506 114.222 115.700 0.048 0.000 2.643 205 S HA 0.452 4.867 4.470 -0.092 0.000 0.270 205 S C 0.302 174.907 174.600 0.009 0.000 1.166 205 S CA -0.106 58.109 58.200 0.025 0.000 0.815 205 S CB 1.641 64.849 63.200 0.014 0.000 1.139 205 S HN 0.172 nan 8.310 nan 0.000 0.472 206 E N 0.692 120.894 120.200 0.003 0.000 2.058 206 E HA -0.119 4.176 4.350 -0.092 0.000 0.194 206 E C 2.280 178.857 176.600 -0.038 0.000 0.997 206 E CA 1.432 57.825 56.400 -0.013 0.000 0.801 206 E CB -0.431 29.270 29.700 0.001 0.000 0.746 206 E HN 0.718 nan 8.360 nan 0.000 0.450 207 A N 1.475 124.286 122.820 -0.015 0.000 1.902 207 A HA -0.248 4.017 4.320 -0.092 0.000 0.217 207 A C 1.902 179.446 177.584 -0.068 0.000 1.181 207 A CA 1.980 54.008 52.037 -0.014 0.000 0.623 207 A CB -0.477 18.537 19.000 0.023 0.000 0.818 207 A HN 0.244 nan 8.150 nan 0.000 0.443 208 D N -1.496 118.871 120.400 -0.054 0.000 2.183 208 D HA -0.146 4.438 4.640 -0.092 0.000 0.203 208 D C 2.029 178.249 176.300 -0.133 0.000 0.969 208 D CA 1.319 55.275 54.000 -0.073 0.000 0.842 208 D CB -0.097 40.683 40.800 -0.033 0.000 0.957 208 D HN 0.400 nan 8.370 nan 0.000 0.484 209 Q N 0.077 119.805 119.800 -0.120 0.000 2.050 209 Q HA -0.078 4.207 4.340 -0.092 0.000 0.202 209 Q C 2.087 177.881 176.000 -0.344 0.000 0.980 209 Q CA 1.415 57.126 55.803 -0.153 0.000 0.840 209 Q CB -0.398 28.299 28.738 -0.069 0.000 0.898 209 Q HN 0.414 nan 8.270 nan 0.000 0.424 210 L N -0.716 120.248 121.223 -0.433 0.000 2.046 210 L HA -0.188 4.097 4.340 -0.092 0.000 0.208 210 L C 2.378 178.604 176.870 -1.074 0.000 1.077 210 L CA 0.941 55.250 54.840 -0.885 0.000 0.747 210 L CB -0.458 41.090 42.059 -0.852 0.000 0.896 210 L HN 0.344 nan 8.230 nan 0.000 0.432 211 M N -0.858 118.402 119.600 -0.566 0.000 2.159 211 M HA -0.134 4.291 4.480 -0.092 0.000 0.263 211 M C 2.399 178.467 176.300 -0.387 0.000 1.063 211 M CA 1.496 56.578 55.300 -0.362 0.000 1.110 211 M CB -1.076 31.452 32.600 -0.119 0.000 1.374 211 M HN 0.173 nan 8.290 nan 0.000 0.411 212 R N 0.314 120.608 120.500 -0.343 0.000 2.081 212 R HA -0.011 4.274 4.340 -0.092 0.000 0.235 212 R C 2.178 178.276 176.300 -0.337 0.000 1.131 212 R CA 1.227 57.174 56.100 -0.256 0.000 0.960 212 R CB -1.097 29.125 30.300 -0.130 0.000 0.856 212 R HN 0.426 nan 8.270 nan 0.000 0.436 213 I N -0.204 119.967 120.570 -0.664 0.000 2.163 213 I HA -0.244 3.870 4.170 -0.092 0.000 0.240 213 I C 2.159 178.079 176.117 -0.329 0.000 1.081 213 I CA 1.432 62.164 61.300 -0.946 0.000 1.353 213 I CB -0.361 37.116 38.000 -0.873 0.000 1.054 213 I HN 0.032 nan 8.210 nan 0.000 0.407 214 F N 0.238 119.982 119.950 -0.343 0.000 2.234 214 F HA -0.147 4.316 4.527 -0.107 0.000 0.299 214 F C 2.735 178.348 175.800 -0.313 0.000 1.087 214 F CA 0.330 58.200 58.000 -0.217 0.000 1.340 214 F CB -0.319 38.619 39.000 -0.103 0.000 1.031 214 F HN -0.026 nan 8.300 nan 0.000 0.500 215 R N 0.579 120.812 120.500 -0.444 0.000 2.152 215 R HA -0.158 4.127 4.340 -0.092 0.000 0.232 215 R C 1.871 177.940 176.300 -0.384 0.000 1.117 215 R CA 1.012 56.657 56.100 -0.759 0.000 0.981 215 R CB 0.020 29.862 30.300 -0.764 0.000 0.870 215 R HN 0.232 nan 8.270 nan 0.000 0.451 216 I N -0.146 120.244 120.570 -0.300 0.000 2.556 216 I HA -0.095 4.020 4.170 -0.092 0.000 0.251 216 I C 1.848 177.751 176.117 -0.356 0.000 1.105 216 I CA 1.021 62.073 61.300 -0.413 0.000 1.436 216 I CB -0.505 37.229 38.000 -0.443 0.000 1.139 216 I HN 0.158 nan 8.210 nan 0.000 0.438 217 L N -0.023 121.096 121.223 -0.173 0.000 2.640 217 L HA 0.402 4.687 4.340 -0.092 0.000 0.230 217 L C 0.621 177.485 176.870 -0.009 0.000 1.123 217 L CA 0.097 54.879 54.840 -0.096 0.000 0.900 217 L CB 0.011 42.109 42.059 0.066 0.000 1.146 217 L HN 0.376 nan 8.230 nan 0.000 0.484 218 G N 0.201 109.010 108.800 0.015 0.000 2.712 218 G HA2 -0.177 3.728 3.960 -0.092 0.000 0.686 218 G HA3 -0.177 3.728 3.960 -0.092 0.000 0.686 218 G C -0.361 174.523 174.900 -0.028 0.000 1.181 218 G CA -0.928 44.197 45.100 0.041 0.000 0.762 218 G HN -0.106 nan 8.290 nan 0.000 0.641 219 T N 4.497 119.008 114.554 -0.073 0.000 2.870 219 T HA 0.509 4.803 4.350 -0.092 0.000 0.300 219 T C -1.609 172.899 174.700 -0.321 0.000 0.989 219 T CA -0.103 61.748 62.100 -0.414 0.000 1.139 219 T CB 1.075 69.838 68.868 -0.175 0.000 0.920 219 T HN 0.551 nan 8.240 nan 0.000 0.537 220 P HA 0.244 nan 4.420 nan 0.000 0.269 220 P C -0.557 176.750 177.300 0.011 0.000 1.215 220 P CA -0.417 62.649 63.100 -0.057 0.000 0.780 220 P CB 0.501 32.239 31.700 0.063 0.000 0.898 221 N N -1.863 116.870 118.700 0.055 0.000 2.972 221 N HA 0.228 4.913 4.740 -0.092 0.000 0.262 221 N C 0.179 175.691 175.510 0.003 0.000 1.478 221 N CA -0.856 52.212 53.050 0.030 0.000 0.841 221 N CB -0.159 38.351 38.487 0.039 0.000 1.512 221 N HN -0.041 nan 8.380 nan 0.000 0.548 222 S N -0.883 114.794 115.700 -0.037 0.000 2.507 222 S HA -0.023 4.392 4.470 -0.092 0.000 0.235 222 S C 1.097 175.708 174.600 0.018 0.000 0.988 222 S CA 0.642 58.814 58.200 -0.048 0.000 0.944 222 S CB -0.253 62.907 63.200 -0.067 0.000 0.762 222 S HN 0.401 nan 8.310 nan 0.000 0.526 223 K N 1.919 122.342 120.400 0.038 0.000 2.166 223 K HA 0.106 4.371 4.320 -0.092 0.000 0.201 223 K C 1.506 178.155 176.600 0.081 0.000 1.052 223 K CA 0.943 57.261 56.287 0.051 0.000 0.969 223 K CB -0.399 32.125 32.500 0.040 0.000 0.761 223 K HN 0.494 nan 8.250 nan 0.000 0.459 224 N N -1.149 117.615 118.700 0.107 0.000 2.373 224 N HA -0.092 4.593 4.740 -0.092 0.000 0.181 224 N C -0.051 175.593 175.510 0.222 0.000 1.082 224 N CA 0.151 53.281 53.050 0.133 0.000 0.885 224 N CB 0.073 38.630 38.487 0.116 0.000 0.977 224 N HN 0.078 nan 8.380 nan 0.000 0.462 225 W N 1.923 123.217 121.300 -0.010 0.000 2.330 225 W HA 0.519 5.123 4.660 -0.093 0.000 0.286 225 W C -3.142 173.352 176.519 -0.042 0.000 1.019 225 W CA -2.973 54.362 57.345 -0.016 0.000 1.485 225 W CB 0.601 30.049 29.460 -0.021 0.000 1.457 225 W HN -0.162 nan 8.180 nan 0.000 0.359 226 P HA -0.029 nan 4.420 nan 0.000 0.265 226 P C 0.398 177.730 177.300 0.053 0.000 1.187 226 P CA 1.309 64.476 63.100 0.112 0.000 0.766 226 P CB 0.611 32.375 31.700 0.108 0.000 0.820 227 N N -0.403 118.247 118.700 -0.083 0.000 2.863 227 N HA -0.175 4.510 4.740 -0.092 0.000 0.245 227 N C 1.035 176.336 175.510 -0.350 0.000 1.001 227 N CA 0.829 53.793 53.050 -0.143 0.000 0.901 227 N CB -1.817 36.656 38.487 -0.024 0.000 1.124 227 N HN 0.288 nan 8.380 nan 0.000 0.582 228 V N 1.732 121.250 119.914 -0.659 0.000 2.469 228 V HA -0.234 3.831 4.120 -0.092 0.000 0.251 228 V C 2.482 178.008 176.094 -0.947 0.000 1.064 228 V CA 2.975 64.579 62.300 -1.161 0.000 1.066 228 V CB -0.661 30.270 31.823 -1.487 0.000 0.667 228 V HN 0.704 nan 8.190 nan 0.000 0.461 229 T N -2.828 111.210 114.554 -0.861 0.000 3.051 229 T HA -0.107 4.188 4.350 -0.092 0.000 0.269 229 T C 1.376 175.876 174.700 -0.334 0.000 1.127 229 T CA 1.390 63.016 62.100 -0.791 0.000 1.107 229 T CB -0.437 68.120 68.868 -0.518 0.000 0.898 229 T HN 0.708 nan 8.240 nan 0.000 0.517 230 E N 0.571 120.613 120.200 -0.264 0.000 2.435 230 E HA 0.213 4.508 4.350 -0.092 0.000 0.195 230 E C 0.171 176.720 176.600 -0.085 0.000 1.029 230 E CA -0.154 56.168 56.400 -0.130 0.000 0.865 230 E CB -0.085 29.558 29.700 -0.094 0.000 0.833 230 E HN 0.542 nan 8.360 nan 0.000 0.510 231 L N 2.262 123.418 121.223 -0.113 0.000 2.416 231 L HA 0.038 4.323 4.340 -0.092 0.000 0.272 231 L C -1.384 175.502 176.870 0.026 0.000 1.161 231 L CA -1.403 53.418 54.840 -0.030 0.000 0.845 231 L CB 0.340 42.377 42.059 -0.037 0.000 1.119 231 L HN -0.119 nan 8.230 nan 0.000 0.464 232 P HA -0.162 nan 4.420 nan 0.000 0.216 232 P C 0.465 177.784 177.300 0.033 0.000 1.150 232 P CA 1.474 64.590 63.100 0.026 0.000 0.837 232 P CB 0.161 31.875 31.700 0.023 0.000 0.786 233 K N -2.196 118.236 120.400 0.053 0.000 2.440 233 K HA 0.087 4.352 4.320 -0.092 0.000 0.206 233 K C 0.224 176.861 176.600 0.062 0.000 1.025 233 K CA -0.588 55.725 56.287 0.043 0.000 1.135 233 K CB -0.134 32.399 32.500 0.054 0.000 0.856 233 K HN 0.131 nan 8.250 nan 0.000 0.502 234 Y N 2.281 122.555 120.300 -0.043 0.000 2.578 234 Y HA -0.039 4.462 4.550 -0.081 0.000 0.339 234 Y C -0.195 175.535 175.900 -0.282 0.000 1.231 234 Y CA 0.094 58.146 58.100 -0.080 0.000 1.461 234 Y CB 0.544 38.933 38.460 -0.118 0.000 1.323 234 Y HN -0.008 nan 8.280 nan 0.000 0.590 235 D N 7.391 126.789 120.400 -1.670 0.000 2.542 235 D HA 0.277 4.862 4.640 -0.092 0.000 0.252 235 D C -2.204 173.145 176.300 -1.584 0.000 1.222 235 D CA -2.356 50.754 54.000 -1.484 0.000 0.895 235 D CB 1.887 41.744 40.800 -1.572 0.000 1.207 235 D HN 0.316 nan 8.370 nan 0.000 0.558 236 P HA -0.043 nan 4.420 nan 0.000 0.225 236 P C 0.470 177.590 177.300 -0.301 0.000 1.148 236 P CA 0.563 63.425 63.100 -0.397 0.000 0.779 236 P CB 0.448 32.085 31.700 -0.104 0.000 0.780 237 N N -0.756 117.729 118.700 -0.359 0.000 2.398 237 N HA 0.027 4.712 4.740 -0.092 0.000 0.188 237 N C 0.249 175.683 175.510 -0.127 0.000 1.122 237 N CA -0.019 52.907 53.050 -0.206 0.000 0.866 237 N CB -0.446 37.941 38.487 -0.167 0.000 0.970 237 N HN 0.075 nan 8.380 nan 0.000 0.462 238 F N 2.128 121.986 119.950 -0.152 0.000 2.604 238 F HA -0.104 4.344 4.527 -0.130 0.000 0.390 238 F C 1.570 177.325 175.800 -0.075 0.000 1.053 238 F CA -0.156 57.803 58.000 -0.068 0.000 1.256 238 F CB -0.461 38.522 39.000 -0.028 0.000 0.996 238 F HN -0.206 nan 8.300 nan 0.000 0.564 239 T N 3.789 118.433 114.554 0.149 0.000 2.933 239 T HA 0.163 4.458 4.350 -0.092 0.000 0.306 239 T C 0.050 174.621 174.700 -0.215 0.000 1.045 239 T CA -0.321 61.710 62.100 -0.115 0.000 1.143 239 T CB 0.250 68.966 68.868 -0.254 0.000 1.003 239 T HN 0.292 nan 8.240 nan 0.000 0.540 240 V N 4.953 124.695 119.914 -0.287 0.000 2.383 240 V HA 0.357 4.422 4.120 -0.092 0.000 0.275 240 V C -0.624 175.274 176.094 -0.327 0.000 1.036 240 V CA -0.551 61.628 62.300 -0.202 0.000 0.889 240 V CB -0.036 31.729 31.823 -0.097 0.000 0.985 240 V HN 0.759 nan 8.190 nan 0.000 0.459 241 Y N 2.199 122.499 120.300 -0.000 0.000 2.485 241 Y HA 0.522 5.086 4.550 0.023 0.000 0.345 241 Y C 0.544 176.433 175.900 -0.019 0.000 0.998 241 Y CA -0.959 57.139 58.100 -0.005 0.000 1.059 241 Y CB 1.726 40.190 38.460 0.007 0.000 1.234 241 Y HN 0.479 nan 8.280 nan 0.000 0.461 242 E N 3.372 123.658 120.200 0.144 0.000 2.283 242 E HA 0.294 4.589 4.350 -0.092 0.000 0.267 242 E C -2.529 174.097 176.600 0.045 0.000 1.045 242 E CA -2.042 54.401 56.400 0.072 0.000 0.884 242 E CB 0.726 30.455 29.700 0.047 0.000 1.106 242 E HN 0.292 nan 8.360 nan 0.000 0.408 243 P HA 0.147 nan 4.420 nan 0.000 0.275 243 P C -0.147 177.111 177.300 -0.070 0.000 1.227 243 P CA 0.033 63.099 63.100 -0.056 0.000 0.781 243 P CB 0.541 32.212 31.700 -0.048 0.000 0.906 244 L N 4.493 125.643 121.223 -0.122 0.000 2.439 244 L HA 0.363 4.648 4.340 -0.092 0.000 0.261 244 L C -1.872 174.975 176.870 -0.039 0.000 1.153 244 L CA -2.146 52.665 54.840 -0.047 0.000 0.808 244 L CB 0.019 42.060 42.059 -0.030 0.000 1.126 244 L HN 0.209 nan 8.230 nan 0.000 0.460 245 P HA 0.021 nan 4.420 nan 0.000 0.271 245 P C -0.204 177.054 177.300 -0.071 0.000 1.216 245 P CA -0.182 62.910 63.100 -0.012 0.000 0.771 245 P CB 0.440 32.154 31.700 0.023 0.000 0.864 246 W N 1.584 122.825 121.300 -0.099 0.000 2.321 246 W HA -0.182 4.427 4.660 -0.084 0.000 0.306 246 W C 1.832 177.921 176.519 -0.717 0.000 1.217 246 W CA 1.317 58.361 57.345 -0.503 0.000 1.257 246 W CB -0.898 28.378 29.460 -0.306 0.000 1.145 246 W HN 0.441 nan 8.180 nan 0.000 0.509 247 E N -0.091 120.028 120.200 -0.135 0.000 2.338 247 E HA -0.152 4.143 4.350 -0.092 0.000 0.197 247 E C 2.144 178.638 176.600 -0.176 0.000 1.007 247 E CA 1.499 57.803 56.400 -0.161 0.000 0.849 247 E CB -0.610 29.049 29.700 -0.068 0.000 0.774 247 E HN 0.244 nan 8.360 nan 0.000 0.506 248 S N -0.035 115.574 115.700 -0.153 0.000 2.461 248 S HA -0.085 4.330 4.470 -0.092 0.000 0.228 248 S C 1.360 175.971 174.600 0.018 0.000 1.005 248 S CA 0.468 58.647 58.200 -0.036 0.000 0.942 248 S CB -0.386 62.846 63.200 0.054 0.000 0.776 248 S HN 0.462 nan 8.310 nan 0.000 0.514 249 F N -0.345 119.562 119.950 -0.072 0.000 2.729 249 F HA 0.642 5.118 4.527 -0.086 0.000 0.315 249 F C -0.363 175.377 175.800 -0.100 0.000 1.102 249 F CA -1.198 56.742 58.000 -0.099 0.000 1.204 249 F CB 0.010 38.928 39.000 -0.136 0.000 1.052 249 F HN -0.050 nan 8.300 nan 0.000 0.551 250 L N 2.426 123.413 121.223 -0.394 0.000 2.362 250 L HA 0.540 4.825 4.340 -0.092 0.000 0.271 250 L C -0.494 176.262 176.870 -0.191 0.000 1.002 250 L CA -0.872 53.792 54.840 -0.293 0.000 0.818 250 L CB 2.290 44.115 42.059 -0.390 0.000 1.298 250 L HN 0.139 nan 8.230 nan 0.000 0.420 251 K N 1.353 121.666 120.400 -0.146 0.000 2.318 251 K HA 0.668 4.933 4.320 -0.092 0.000 0.249 251 K C 0.563 177.105 176.600 -0.098 0.000 0.942 251 K CA 0.032 56.258 56.287 -0.102 0.000 0.808 251 K CB 1.970 34.428 32.500 -0.070 0.000 1.189 251 K HN 0.654 nan 8.250 nan 0.000 0.428 252 G N 1.751 110.508 108.800 -0.072 0.000 2.179 252 G HA2 -0.224 3.681 3.960 -0.092 0.000 0.257 252 G HA3 -0.224 3.681 3.960 -0.092 0.000 0.257 252 G C -0.781 174.089 174.900 -0.050 0.000 1.010 252 G CA 0.406 45.476 45.100 -0.050 0.000 0.736 252 G HN 0.387 nan 8.290 nan 0.000 0.513 253 L N 1.764 122.934 121.223 -0.088 0.000 2.319 253 L HA 0.542 4.827 4.340 -0.092 0.000 0.281 253 L C 0.391 177.218 176.870 -0.071 0.000 1.005 253 L CA -1.069 53.714 54.840 -0.096 0.000 0.828 253 L CB 1.402 43.321 42.059 -0.233 0.000 1.227 253 L HN 0.348 nan 8.230 nan 0.000 0.415 254 D N 1.696 122.090 120.400 -0.011 0.000 2.372 254 D HA -0.059 4.526 4.640 -0.092 0.000 0.243 254 D C 0.875 177.157 176.300 -0.030 0.000 1.297 254 D CA -0.071 53.925 54.000 -0.006 0.000 0.958 254 D CB 0.675 41.494 40.800 0.033 0.000 1.114 254 D HN 0.535 nan 8.370 nan 0.000 0.496 255 E N -0.414 119.773 120.200 -0.021 0.000 2.085 255 E HA -0.172 4.123 4.350 -0.092 0.000 0.194 255 E C 1.940 178.527 176.600 -0.020 0.000 0.994 255 E CA 1.575 57.953 56.400 -0.036 0.000 0.801 255 E CB -0.294 29.394 29.700 -0.020 0.000 0.743 255 E HN 0.400 nan 8.360 nan 0.000 0.453 256 S N -0.868 114.864 115.700 0.053 0.000 2.382 256 S HA -0.081 4.334 4.470 -0.092 0.000 0.228 256 S C 1.817 176.443 174.600 0.042 0.000 1.027 256 S CA 0.975 59.269 58.200 0.157 0.000 0.991 256 S CB -0.530 62.812 63.200 0.237 0.000 0.823 256 S HN 0.543 nan 8.310 nan 0.000 0.469 257 G N 1.429 110.201 108.800 -0.048 0.000 2.404 257 G HA2 -0.123 3.781 3.960 -0.092 0.000 0.215 257 G HA3 -0.123 3.781 3.960 -0.092 0.000 0.215 257 G C 1.338 175.977 174.900 -0.434 0.000 1.174 257 G CA 0.611 45.456 45.100 -0.426 0.000 0.780 257 G HN 0.487 nan 8.290 nan 0.000 0.537 258 I N 0.839 121.201 120.570 -0.346 0.000 2.179 258 I HA -0.156 3.959 4.170 -0.092 0.000 0.242 258 I C 2.424 178.225 176.117 -0.528 0.000 1.088 258 I CA 1.617 62.651 61.300 -0.442 0.000 1.357 258 I CB -0.270 37.531 38.000 -0.332 0.000 1.051 258 I HN 0.187 nan 8.210 nan 0.000 0.409 259 D N 0.911 121.106 120.400 -0.342 0.000 2.106 259 D HA -0.256 4.329 4.640 -0.092 0.000 0.191 259 D C 2.077 178.172 176.300 -0.342 0.000 0.997 259 D CA 1.411 55.250 54.000 -0.268 0.000 0.834 259 D CB -0.033 40.767 40.800 -0.000 0.000 0.956 259 D HN 0.149 nan 8.370 nan 0.000 0.448 260 L N 0.131 121.047 121.223 -0.511 0.000 2.012 260 L HA -0.084 4.201 4.340 -0.092 0.000 0.210 260 L C 2.149 178.810 176.870 -0.349 0.000 1.073 260 L CA 1.566 56.001 54.840 -0.674 0.000 0.748 260 L CB -1.042 40.455 42.059 -0.936 0.000 0.891 260 L HN 0.301 nan 8.230 nan 0.000 0.431 261 L N -0.410 120.614 121.223 -0.331 0.000 2.042 261 L HA -0.196 4.089 4.340 -0.092 0.000 0.210 261 L C 2.760 179.394 176.870 -0.393 0.000 1.076 261 L CA 2.207 56.874 54.840 -0.287 0.000 0.749 261 L CB -0.981 40.783 42.059 -0.492 0.000 0.893 261 L HN 0.621 nan 8.230 nan 0.000 0.432 262 S N -1.252 114.018 115.700 -0.717 0.000 2.399 262 S HA -0.179 4.236 4.470 -0.092 0.000 0.231 262 S C 1.927 176.391 174.600 -0.225 0.000 1.022 262 S CA 0.961 58.698 58.200 -0.771 0.000 0.983 262 S CB -0.534 62.007 63.200 -1.097 0.000 0.803 262 S HN 0.455 nan 8.310 nan 0.000 0.480 263 K N 1.092 121.383 120.400 -0.181 0.000 2.228 263 K HA 0.222 4.487 4.320 -0.092 0.000 0.202 263 K C 2.017 178.615 176.600 -0.003 0.000 1.051 263 K CA 0.979 57.234 56.287 -0.053 0.000 0.960 263 K CB -0.514 31.966 32.500 -0.034 0.000 0.743 263 K HN 0.541 nan 8.250 nan 0.000 0.458 264 M N 0.127 119.711 119.600 -0.028 0.000 2.334 264 M HA 0.038 4.462 4.480 -0.092 0.000 0.266 264 M C 1.350 177.660 176.300 0.017 0.000 1.082 264 M CA 0.966 56.275 55.300 0.015 0.000 1.141 264 M CB 0.010 32.609 32.600 -0.001 0.000 1.380 264 M HN -0.109 nan 8.290 nan 0.000 0.440 265 L N 0.766 121.977 121.223 -0.019 0.000 2.805 265 L HA 0.145 4.430 4.340 -0.092 0.000 0.237 265 L C 0.124 177.166 176.870 0.287 0.000 1.252 265 L CA -0.317 54.496 54.840 -0.046 0.000 1.064 265 L CB -0.483 41.549 42.059 -0.045 0.000 1.361 265 L HN 0.055 nan 8.230 nan 0.000 0.474 266 K N 0.984 121.529 120.400 0.241 0.000 2.412 266 K HA 0.095 4.360 4.320 -0.092 0.000 0.281 266 K C 1.097 177.816 176.600 0.198 0.000 1.027 266 K CA -0.070 56.334 56.287 0.194 0.000 0.989 266 K CB 1.627 34.173 32.500 0.078 0.000 0.935 266 K HN 0.238 nan 8.250 nan 0.000 0.475 267 L N 0.610 121.864 121.223 0.052 0.000 2.093 267 L HA -0.133 4.152 4.340 -0.092 0.000 0.208 267 L C 1.073 177.303 176.870 -1.067 0.000 1.085 267 L CA 0.846 55.501 54.840 -0.307 0.000 0.755 267 L CB -0.260 41.696 42.059 -0.171 0.000 0.904 267 L HN 0.587 nan 8.230 nan 0.000 0.435 268 D N 0.704 120.531 120.400 -0.955 0.000 2.336 268 D HA 0.071 4.656 4.640 -0.092 0.000 0.249 268 D C -1.659 174.333 176.300 -0.514 0.000 1.213 268 D CA -2.270 51.013 54.000 -1.194 0.000 0.870 268 D CB 1.444 41.863 40.800 -0.635 0.000 1.076 268 D HN -0.105 nan 8.370 nan 0.000 0.483 269 P HA -0.093 nan 4.420 nan 0.000 0.220 269 P C 0.755 178.027 177.300 -0.046 0.000 1.148 269 P CA 0.678 63.704 63.100 -0.124 0.000 0.803 269 P CB 0.326 32.003 31.700 -0.038 0.000 0.782 270 N N -0.681 117.995 118.700 -0.040 0.000 2.459 270 N HA -0.084 4.601 4.740 -0.092 0.000 0.181 270 N C 1.481 176.994 175.510 0.004 0.000 1.046 270 N CA 0.880 53.934 53.050 0.007 0.000 0.904 270 N CB -0.275 38.233 38.487 0.036 0.000 0.964 270 N HN 0.245 nan 8.380 nan 0.000 0.444 271 Q N -0.127 119.658 119.800 -0.024 0.000 2.319 271 Q HA 0.118 4.403 4.340 -0.092 0.000 0.209 271 Q C 0.363 176.375 176.000 0.019 0.000 0.884 271 Q CA -0.136 55.667 55.803 0.000 0.000 0.938 271 Q CB 0.748 29.482 28.738 -0.007 0.000 1.098 271 Q HN 0.283 nan 8.270 nan 0.000 0.517 272 R N 1.290 121.802 120.500 0.020 0.000 2.570 272 R HA 0.116 4.401 4.340 -0.092 0.000 0.277 272 R C 0.161 176.500 176.300 0.066 0.000 1.039 272 R CA -0.064 56.072 56.100 0.059 0.000 1.065 272 R CB 0.256 30.609 30.300 0.089 0.000 0.964 272 R HN 0.106 nan 8.270 nan 0.000 0.428 273 I N 3.349 123.960 120.570 0.069 0.000 2.813 273 I HA -0.072 4.043 4.170 -0.092 0.000 0.287 273 I C 0.634 176.805 176.117 0.091 0.000 1.196 273 I CA 0.527 61.872 61.300 0.075 0.000 1.421 273 I CB 0.823 38.864 38.000 0.068 0.000 1.365 273 I HN 0.817 nan 8.210 nan 0.000 0.591 274 T N 3.729 118.339 114.554 0.094 0.000 2.816 274 T HA 0.433 4.728 4.350 -0.092 0.000 0.282 274 T C 1.071 175.837 174.700 0.111 0.000 0.993 274 T CA -0.173 61.996 62.100 0.114 0.000 0.994 274 T CB 1.566 70.498 68.868 0.107 0.000 1.025 274 T HN 0.720 nan 8.240 nan 0.000 0.529 275 A N 1.122 124.017 122.820 0.125 0.000 1.883 275 A HA -0.069 4.196 4.320 -0.092 0.000 0.217 275 A C 2.414 180.027 177.584 0.048 0.000 1.186 275 A CA 1.700 53.778 52.037 0.068 0.000 0.624 275 A CB -0.920 18.090 19.000 0.016 0.000 0.822 275 A HN 0.933 nan 8.150 nan 0.000 0.444 276 K N -0.739 119.694 120.400 0.056 0.000 2.097 276 K HA -0.165 4.100 4.320 -0.092 0.000 0.206 276 K C 2.375 179.011 176.600 0.060 0.000 1.049 276 K CA 1.609 57.922 56.287 0.043 0.000 0.933 276 K CB -0.185 32.342 32.500 0.046 0.000 0.717 276 K HN 0.632 nan 8.250 nan 0.000 0.442 277 Q N -0.076 119.770 119.800 0.078 0.000 2.096 277 Q HA -0.159 4.126 4.340 -0.092 0.000 0.204 277 Q C 2.130 178.213 176.000 0.138 0.000 0.982 277 Q CA 1.584 57.445 55.803 0.097 0.000 0.850 277 Q CB -0.180 28.614 28.738 0.093 0.000 0.901 277 Q HN 0.330 nan 8.270 nan 0.000 0.422 278 A N 0.876 123.778 122.820 0.136 0.000 1.933 278 A HA -0.155 4.110 4.320 -0.092 0.000 0.218 278 A C 2.042 179.795 177.584 0.281 0.000 1.175 278 A CA 1.058 53.213 52.037 0.196 0.000 0.628 278 A CB -0.674 18.412 19.000 0.144 0.000 0.814 278 A HN 0.312 nan 8.150 nan 0.000 0.444 279 L N -0.483 120.807 121.223 0.112 0.000 2.191 279 L HA -0.184 4.100 4.340 -0.092 0.000 0.212 279 L C 2.089 179.025 176.870 0.110 0.000 1.103 279 L CA 1.312 56.140 54.840 -0.020 0.000 0.769 279 L CB -0.461 41.540 42.059 -0.096 0.000 0.908 279 L HN 0.509 nan 8.230 nan 0.000 0.438 280 E N -1.821 118.472 120.200 0.156 0.000 2.502 280 E HA -0.054 4.241 4.350 -0.092 0.000 0.194 280 E C 0.617 177.338 176.600 0.201 0.000 1.062 280 E CA -0.185 56.301 56.400 0.144 0.000 0.867 280 E CB 0.042 29.797 29.700 0.091 0.000 0.888 280 E HN 0.401 nan 8.360 nan 0.000 0.510 281 H N 0.270 119.477 119.070 0.228 0.000 2.690 281 H HA 0.141 4.642 4.556 -0.092 0.000 0.365 281 H C 1.091 176.517 175.328 0.162 0.000 1.142 281 H CA 0.463 56.617 56.048 0.176 0.000 1.417 281 H CB 1.367 31.230 29.762 0.167 0.000 1.446 281 H HN 0.058 nan 8.280 nan 0.000 0.599 282 A N 4.706 127.412 122.820 -0.190 0.000 1.978 282 A HA -0.270 3.995 4.320 -0.092 0.000 0.220 282 A C 2.045 179.701 177.584 0.119 0.000 1.170 282 A CA 1.508 53.518 52.037 -0.045 0.000 0.636 282 A CB -1.007 17.891 19.000 -0.170 0.000 0.810 282 A HN 0.862 nan 8.150 nan 0.000 0.448 283 Y N -0.518 119.885 120.300 0.171 0.000 2.241 283 Y HA -0.234 4.262 4.550 -0.090 0.000 0.286 283 Y C 1.464 177.201 175.900 -0.271 0.000 1.166 283 Y CA 1.784 59.810 58.100 -0.124 0.000 1.203 283 Y CB -0.382 37.851 38.460 -0.377 0.000 0.977 283 Y HN 0.304 nan 8.280 nan 0.000 0.529 284 F N -0.379 119.583 119.950 0.020 0.000 2.754 284 F HA 0.152 4.624 4.527 -0.092 0.000 0.297 284 F C 1.664 177.409 175.800 -0.091 0.000 1.122 284 F CA 0.567 58.502 58.000 -0.108 0.000 1.400 284 F CB -0.113 38.882 39.000 -0.008 0.000 1.117 284 F HN -0.118 nan 8.300 nan 0.000 0.587 285 K N 0.019 120.468 120.400 0.082 0.000 2.417 285 K HA 0.104 4.369 4.320 -0.092 0.000 0.196 285 K C 0.258 176.847 176.600 -0.018 0.000 1.023 285 K CA 0.124 56.432 56.287 0.034 0.000 1.122 285 K CB 0.229 32.749 32.500 0.034 0.000 0.850 285 K HN 0.273 nan 8.250 nan 0.000 0.521 286 E N 0.000 120.160 120.200 -0.067 0.000 2.725 286 E HA 0.000 4.295 4.350 -0.092 0.000 0.291 286 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 286 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440