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 3kqo_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.307 177.300 0.012 0.000 1.155 14 P CA 0.000 63.108 63.100 0.013 0.000 0.800 14 P CB 0.000 31.707 31.700 0.011 0.000 0.726 15 D N 0.173 120.578 120.400 0.009 0.000 2.295 15 D HA 0.357 4.997 4.640 -0.001 0.000 0.248 15 D C 0.644 176.944 176.300 -0.001 0.000 1.154 15 D CA 0.310 54.314 54.000 0.006 0.000 0.857 15 D CB 1.214 42.017 40.800 0.004 0.000 1.117 15 D HN 0.406 nan 8.370 nan 0.000 0.468 16 S N 2.324 118.022 115.700 -0.003 0.000 2.475 16 S HA 0.075 4.545 4.470 -0.001 0.000 0.224 16 S C 1.961 176.534 174.600 -0.044 0.000 1.042 16 S CA 0.369 58.553 58.200 -0.025 0.000 0.935 16 S CB 0.134 63.326 63.200 -0.013 0.000 0.801 16 S HN 0.406 nan 8.310 nan 0.000 0.509 17 A N 3.614 126.422 122.820 -0.019 0.000 1.884 17 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 17 A C 0.105 177.679 177.584 -0.018 0.000 1.197 17 A CA 1.962 53.990 52.037 -0.014 0.000 0.637 17 A CB -2.024 16.978 19.000 0.003 0.000 0.827 17 A HN 0.501 nan 8.150 nan 0.000 0.450 18 P HA -0.137 nan 4.420 nan 0.000 0.212 18 P C 1.832 179.124 177.300 -0.013 0.000 1.178 18 P CA 1.887 64.984 63.100 -0.006 0.000 0.915 18 P CB -0.542 31.157 31.700 -0.002 0.000 0.788 19 G N -0.331 108.454 108.800 -0.025 0.000 2.446 19 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 19 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 19 G C 1.565 176.433 174.900 -0.054 0.000 1.168 19 G CA 0.828 45.910 45.100 -0.030 0.000 0.771 19 G HN 0.332 nan 8.290 nan 0.000 0.551 20 Q N 0.133 119.864 119.800 -0.115 0.000 2.135 20 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 20 Q C 2.975 178.954 176.000 -0.035 0.000 0.981 20 Q CA 1.211 56.919 55.803 -0.159 0.000 0.856 20 Q CB -0.251 28.354 28.738 -0.222 0.000 0.902 20 Q HN 0.512 nan 8.270 nan 0.000 0.425 21 A N 0.943 123.759 122.820 -0.007 0.000 1.930 21 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 21 A C 2.291 179.898 177.584 0.039 0.000 1.175 21 A CA 1.365 53.420 52.037 0.029 0.000 0.627 21 A CB -0.678 18.338 19.000 0.026 0.000 0.815 21 A HN 0.389 nan 8.150 nan 0.000 0.443 22 A N -0.364 122.471 122.820 0.025 0.000 1.908 22 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 22 A C 2.233 179.846 177.584 0.049 0.000 1.181 22 A CA 1.858 53.913 52.037 0.031 0.000 0.627 22 A CB -1.008 18.004 19.000 0.021 0.000 0.818 22 A HN 0.377 nan 8.150 nan 0.000 0.445 23 V N -0.092 119.857 119.914 0.058 0.000 2.255 23 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 23 V C 3.089 179.273 176.094 0.150 0.000 1.051 23 V CA 2.154 64.525 62.300 0.120 0.000 1.018 23 V CB -1.357 30.535 31.823 0.114 0.000 0.641 23 V HN 0.634 nan 8.190 nan 0.000 0.445 24 A N -0.549 122.308 122.820 0.061 0.000 1.908 24 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 24 A C 2.580 180.281 177.584 0.195 0.000 1.181 24 A CA 2.460 54.555 52.037 0.097 0.000 0.627 24 A CB -0.879 18.227 19.000 0.178 0.000 0.818 24 A HN 0.530 nan 8.150 nan 0.000 0.445 25 S N -0.276 115.503 115.700 0.133 0.000 2.356 25 S HA -0.070 4.400 4.470 -0.001 0.000 0.223 25 S C 2.212 176.870 174.600 0.096 0.000 1.032 25 S CA 1.762 60.027 58.200 0.109 0.000 1.005 25 S CB -0.579 62.661 63.200 0.067 0.000 0.867 25 S HN 0.916 nan 8.310 nan 0.000 0.449 26 A N -0.161 122.695 122.820 0.059 0.000 1.908 26 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 26 A C 1.959 179.530 177.584 -0.022 0.000 1.181 26 A CA 1.640 53.663 52.037 -0.023 0.000 0.627 26 A CB -1.171 17.765 19.000 -0.107 0.000 0.818 26 A HN 0.735 nan 8.150 nan 0.000 0.445 27 Y N -0.132 120.211 120.300 0.072 0.000 2.509 27 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 27 Y C 2.407 178.425 175.900 0.196 0.000 1.133 27 Y CA 1.092 59.266 58.100 0.123 0.000 1.283 27 Y CB 0.154 38.624 38.460 0.017 0.000 1.001 27 Y HN 0.298 nan 8.280 nan 0.000 0.555 28 Q N -0.055 119.915 119.800 0.284 0.000 2.437 28 Q HA -0.110 4.229 4.340 -0.001 0.000 0.210 28 Q C 1.548 177.657 176.000 0.182 0.000 0.972 28 Q CA 1.145 57.084 55.803 0.226 0.000 0.903 28 Q CB -0.132 28.705 28.738 0.165 0.000 0.967 28 Q HN 0.473 nan 8.270 nan 0.000 0.486 29 R N -1.123 119.473 120.500 0.158 0.000 2.397 29 R HA 0.144 4.484 4.340 -0.001 0.000 0.241 29 R C -0.036 176.343 176.300 0.130 0.000 0.914 29 R CA -0.439 55.725 56.100 0.107 0.000 1.071 29 R CB 0.269 30.594 30.300 0.041 0.000 1.116 29 R HN 0.030 nan 8.270 nan 0.000 0.524 30 F N 2.668 122.651 119.950 0.055 0.000 2.593 30 F HA -0.066 4.460 4.527 -0.001 0.000 0.393 30 F C -0.056 175.804 175.800 0.101 0.000 1.037 30 F CA 0.539 58.584 58.000 0.074 0.000 1.195 30 F CB 0.398 39.524 39.000 0.209 0.000 1.034 30 F HN -0.051 nan 8.300 nan 0.000 0.552 31 E N 8.634 128.600 120.200 -0.389 0.000 2.073 31 E HA 0.159 4.509 4.350 -0.001 0.000 0.269 31 E C -1.879 174.527 176.600 -0.324 0.000 0.917 31 E CA -1.768 54.505 56.400 -0.211 0.000 0.757 31 E CB 1.236 30.869 29.700 -0.112 0.000 1.111 31 E HN 0.462 nan 8.360 nan 0.000 0.410 32 P HA -0.205 nan 4.420 nan 0.000 0.216 32 P C 1.226 178.578 177.300 0.085 0.000 1.153 32 P CA 1.011 64.178 63.100 0.111 0.000 0.858 32 P CB 0.318 32.162 31.700 0.240 0.000 0.789 33 R N -0.579 119.956 120.500 0.060 0.000 2.092 33 R HA 0.012 4.352 4.340 -0.001 0.000 0.231 33 R C 2.206 178.528 176.300 0.037 0.000 1.119 33 R CA 1.632 57.771 56.100 0.066 0.000 0.970 33 R CB -1.565 28.779 30.300 0.074 0.000 0.864 33 R HN 0.169 nan 8.270 nan 0.000 0.440 34 A N 0.013 122.833 122.820 -0.001 0.000 1.898 34 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 34 A C 2.080 179.666 177.584 0.003 0.000 1.181 34 A CA 1.099 53.129 52.037 -0.012 0.000 0.620 34 A CB -0.720 18.256 19.000 -0.040 0.000 0.819 34 A HN 0.382 nan 8.150 nan 0.000 0.442 35 Y N 0.646 120.860 120.300 -0.143 0.000 2.114 35 Y HA -0.203 4.347 4.550 -0.001 0.000 0.284 35 Y C 2.003 177.915 175.900 0.021 0.000 1.143 35 Y CA 1.950 60.017 58.100 -0.054 0.000 1.135 35 Y CB -0.382 38.039 38.460 -0.065 0.000 0.980 35 Y HN 0.223 nan 8.280 nan 0.000 0.499 36 L N 0.016 121.278 121.223 0.065 0.000 1.990 36 L HA -0.311 4.029 4.340 -0.001 0.000 0.213 36 L C 2.790 179.598 176.870 -0.105 0.000 1.072 36 L CA 2.042 56.803 54.840 -0.133 0.000 0.755 36 L CB -0.701 41.122 42.059 -0.394 0.000 0.889 36 L HN 0.188 nan 8.230 nan 0.000 0.432 37 R N 0.225 120.710 120.500 -0.026 0.000 2.083 37 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 37 R C 2.164 178.415 176.300 -0.082 0.000 1.137 37 R CA 2.023 58.122 56.100 -0.002 0.000 0.951 37 R CB -0.182 30.126 30.300 0.014 0.000 0.851 37 R HN 0.412 nan 8.270 nan 0.000 0.434 38 N N 0.477 119.095 118.700 -0.137 0.000 2.120 38 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 38 N C 1.053 176.367 175.510 -0.326 0.000 1.024 38 N CA 1.350 54.289 53.050 -0.185 0.000 0.852 38 N CB -0.274 38.126 38.487 -0.146 0.000 1.003 38 N HN 0.357 nan 8.380 nan 0.000 0.424 39 N N -1.213 117.167 118.700 -0.532 0.000 2.294 39 N HA 0.085 4.824 4.740 -0.001 0.000 0.186 39 N C 0.441 175.333 175.510 -1.030 0.000 1.107 39 N CA 0.259 52.781 53.050 -0.879 0.000 0.884 39 N CB 0.472 38.168 38.487 -1.318 0.000 1.030 39 N HN 0.324 nan 8.380 nan 0.000 0.482 40 Y N 0.288 120.439 120.300 -0.249 0.000 2.423 40 Y HA 0.462 5.011 4.550 -0.000 0.000 0.257 40 Y C 0.967 176.916 175.900 0.082 0.000 1.087 40 Y CA -0.492 57.542 58.100 -0.110 0.000 1.258 40 Y CB 0.516 38.774 38.460 -0.338 0.000 1.237 40 Y HN -0.125 nan 8.280 nan 0.000 0.517 41 A N 1.244 124.137 122.820 0.122 0.000 2.271 41 A HA 0.514 4.833 4.320 -0.001 0.000 0.288 41 A C -2.487 175.102 177.584 0.009 0.000 1.094 41 A CA -1.585 50.510 52.037 0.097 0.000 0.828 41 A CB -0.202 18.843 19.000 0.075 0.000 1.091 41 A HN -0.099 nan 8.150 nan 0.000 0.493 42 P HA 0.093 nan 4.420 nan 0.000 0.268 42 P C -1.755 175.524 177.300 -0.034 0.000 1.208 42 P CA -0.646 62.438 63.100 -0.026 0.000 0.777 42 P CB 0.105 31.791 31.700 -0.022 0.000 0.875 43 P HA 0.065 nan 4.420 nan 0.000 0.227 43 P C 1.113 178.380 177.300 -0.055 0.000 1.161 43 P CA 1.093 64.184 63.100 -0.016 0.000 0.788 43 P CB 0.314 32.033 31.700 0.031 0.000 0.822 44 R N -0.108 120.323 120.500 -0.115 0.000 2.148 44 R HA 0.020 4.359 4.340 -0.001 0.000 0.227 44 R C 2.241 178.453 176.300 -0.146 0.000 1.103 44 R CA 1.364 57.359 56.100 -0.174 0.000 0.983 44 R CB -0.816 29.317 30.300 -0.279 0.000 0.874 44 R HN 0.222 nan 8.270 nan 0.000 0.451 45 G N 0.487 109.239 108.800 -0.081 0.000 3.088 45 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.212 45 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.212 45 G C -0.245 174.592 174.900 -0.105 0.000 1.173 45 G CA -0.320 44.785 45.100 0.008 0.000 0.779 45 G HN 0.096 nan 8.290 nan 0.000 0.540 46 D N 0.979 121.317 120.400 -0.103 0.000 2.359 46 D HA 0.110 4.750 4.640 -0.001 0.000 0.250 46 D C 1.470 177.665 176.300 -0.175 0.000 1.264 46 D CA -0.269 53.664 54.000 -0.110 0.000 0.911 46 D CB 0.347 41.119 40.800 -0.047 0.000 1.056 46 D HN 0.096 nan 8.370 nan 0.000 0.499 47 L N 2.772 123.837 121.223 -0.262 0.000 2.599 47 L HA 0.026 4.366 4.340 -0.001 0.000 0.230 47 L C 1.991 178.726 176.870 -0.224 0.000 1.141 47 L CA -0.157 54.448 54.840 -0.390 0.000 0.877 47 L CB -0.047 41.663 42.059 -0.581 0.000 1.009 47 L HN 0.479 nan 8.230 nan 0.000 0.447 48 C N -0.484 118.752 119.300 -0.107 0.000 2.467 48 C HA 0.010 4.470 4.460 -0.001 0.000 0.279 48 C C 1.486 176.474 174.990 -0.003 0.000 1.347 48 C CA -0.110 58.892 59.018 -0.028 0.000 1.748 48 C CB -0.792 26.934 27.740 -0.023 0.000 1.977 48 C HN 0.464 nan 8.230 nan 0.000 0.501 49 N N 1.164 119.856 118.700 -0.013 0.000 2.408 49 N HA 0.136 4.875 4.740 -0.001 0.000 0.257 49 N C -1.905 173.627 175.510 0.037 0.000 1.064 49 N CA -1.413 51.649 53.050 0.020 0.000 0.952 49 N CB 1.376 39.883 38.487 0.034 0.000 1.093 49 N HN 0.153 nan 8.380 nan 0.000 0.490 50 P HA 0.021 nan 4.420 nan 0.000 0.223 50 P C 0.375 177.751 177.300 0.126 0.000 1.151 50 P CA 0.810 63.968 63.100 0.097 0.000 0.787 50 P CB 0.380 32.139 31.700 0.098 0.000 0.788 51 N N -0.415 118.362 118.700 0.128 0.000 2.461 51 N HA 0.024 4.764 4.740 -0.001 0.000 0.188 51 N C 1.175 176.831 175.510 0.244 0.000 1.134 51 N CA 0.421 53.582 53.050 0.184 0.000 0.878 51 N CB -0.098 38.472 38.487 0.140 0.000 0.972 51 N HN 0.144 nan 8.380 nan 0.000 0.456 52 G N -0.053 108.838 108.800 0.150 0.000 2.537 52 G HA2 0.220 4.180 3.960 -0.001 0.000 0.273 52 G HA3 0.220 4.180 3.960 -0.001 0.000 0.273 52 G C 1.059 175.912 174.900 -0.079 0.000 1.189 52 G CA -0.531 44.629 45.100 0.099 0.000 0.881 52 G HN 0.024 nan 8.290 nan 0.000 0.535 53 V N 1.685 121.463 119.914 -0.226 0.000 2.548 53 V HA -0.004 4.116 4.120 -0.001 0.000 0.249 53 V C 2.580 178.530 176.094 -0.241 0.000 1.055 53 V CA 2.866 64.821 62.300 -0.574 0.000 1.065 53 V CB -0.784 30.774 31.823 -0.442 0.000 0.681 53 V HN 0.836 nan 8.190 nan 0.000 0.462 54 G N 0.334 109.031 108.800 -0.172 0.000 2.480 54 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 54 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 54 G C -0.171 174.663 174.900 -0.111 0.000 1.200 54 G CA 1.184 46.208 45.100 -0.128 0.000 0.782 54 G HN 0.539 nan 8.290 nan 0.000 0.554 55 P HA -0.117 nan 4.420 nan 0.000 0.217 55 P C 1.279 178.607 177.300 0.046 0.000 1.150 55 P CA 1.003 64.050 63.100 -0.088 0.000 0.832 55 P CB -0.099 31.573 31.700 -0.046 0.000 0.787 56 W N 1.434 122.634 121.300 -0.167 0.000 2.335 56 W HA -0.160 4.500 4.660 -0.000 0.000 0.311 56 W C 2.095 178.531 176.519 -0.138 0.000 1.213 56 W CA 1.763 59.003 57.345 -0.175 0.000 1.274 56 W CB -0.511 28.720 29.460 -0.382 0.000 1.148 56 W HN -0.199 nan 8.180 nan 0.000 0.498 57 K N -0.076 120.389 120.400 0.107 0.000 2.001 57 K HA -0.246 4.073 4.320 -0.001 0.000 0.214 57 K C 1.995 178.567 176.600 -0.048 0.000 1.050 57 K CA 2.296 58.618 56.287 0.059 0.000 0.934 57 K CB -1.009 31.633 32.500 0.237 0.000 0.718 57 K HN 0.266 nan 8.250 nan 0.000 0.443 58 L N 0.337 121.595 121.223 0.060 0.000 2.083 58 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 58 L C 2.726 179.580 176.870 -0.026 0.000 1.083 58 L CA 1.120 56.023 54.840 0.105 0.000 0.752 58 L CB -0.399 41.789 42.059 0.215 0.000 0.899 58 L HN 0.215 nan 8.230 nan 0.000 0.433 59 R N -0.455 119.975 120.500 -0.117 0.000 2.073 59 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 59 R C 2.516 178.584 176.300 -0.386 0.000 1.134 59 R CA 1.950 57.934 56.100 -0.193 0.000 0.952 59 R CB -0.425 29.767 30.300 -0.180 0.000 0.850 59 R HN 0.363 nan 8.270 nan 0.000 0.433 60 C N 0.454 119.331 119.300 -0.706 0.000 2.398 60 C HA -0.115 4.345 4.460 -0.001 0.000 0.276 60 C C 2.551 177.012 174.990 -0.881 0.000 1.222 60 C CA 0.715 59.052 59.018 -1.135 0.000 1.746 60 C CB -0.970 25.592 27.740 -1.964 0.000 2.039 60 C HN 0.502 nan 8.230 nan 0.000 0.470 61 L N 0.909 121.840 121.223 -0.486 0.000 2.027 61 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 61 L C 2.900 179.758 176.870 -0.020 0.000 1.074 61 L CA 1.641 56.401 54.840 -0.134 0.000 0.745 61 L CB -0.857 41.267 42.059 0.109 0.000 0.898 61 L HN 0.334 nan 8.230 nan 0.000 0.433 62 A N -0.276 122.533 122.820 -0.018 0.000 1.865 62 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 62 A C 2.229 179.793 177.584 -0.032 0.000 1.191 62 A CA 1.845 53.904 52.037 0.036 0.000 0.623 62 A CB -0.639 18.369 19.000 0.012 0.000 0.826 62 A HN 0.485 nan 8.150 nan 0.000 0.444 63 Q N -0.988 118.736 119.800 -0.128 0.000 2.124 63 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 63 Q C 2.212 178.098 176.000 -0.190 0.000 0.977 63 Q CA 1.912 57.637 55.803 -0.130 0.000 0.850 63 Q CB -0.444 28.207 28.738 -0.146 0.000 0.901 63 Q HN 0.698 nan 8.270 nan 0.000 0.429 64 T N 0.547 114.907 114.554 -0.323 0.000 2.708 64 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 64 T C 1.399 175.697 174.700 -0.670 0.000 1.037 64 T CA 1.204 62.956 62.100 -0.580 0.000 1.146 64 T CB -0.358 68.097 68.868 -0.689 0.000 0.865 64 T HN 0.220 nan 8.240 nan 0.000 0.435 65 F N 1.319 121.036 119.950 -0.388 0.000 2.293 65 F HA 0.101 4.628 4.527 -0.001 0.000 0.300 65 F C 2.583 178.180 175.800 -0.337 0.000 1.086 65 F CA 0.425 58.125 58.000 -0.500 0.000 1.375 65 F CB -0.285 38.404 39.000 -0.519 0.000 1.045 65 F HN 0.123 nan 8.300 nan 0.000 0.516 66 A N -0.083 122.725 122.820 -0.020 0.000 2.121 66 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 66 A C 2.201 179.786 177.584 0.003 0.000 1.154 66 A CA 1.734 53.789 52.037 0.031 0.000 0.679 66 A CB -1.274 17.740 19.000 0.022 0.000 0.795 66 A HN 0.408 nan 8.150 nan 0.000 0.458 67 T N -3.941 110.572 114.554 -0.068 0.000 3.007 67 T HA 0.243 4.593 4.350 -0.001 0.000 0.270 67 T C 1.679 176.382 174.700 0.005 0.000 1.107 67 T CA 1.365 63.453 62.100 -0.020 0.000 1.118 67 T CB -0.484 68.376 68.868 -0.013 0.000 0.889 67 T HN 1.655 nan 8.240 nan 0.000 0.506 68 G N 1.110 109.902 108.800 -0.013 0.000 2.212 68 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.266 68 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.266 68 G C 0.677 175.578 174.900 0.002 0.000 0.978 68 G CA 0.529 45.649 45.100 0.034 0.000 0.632 68 G HN 0.602 nan 8.290 nan 0.000 0.537 69 E N -0.672 119.508 120.200 -0.034 0.000 2.481 69 E HA 0.231 4.581 4.350 -0.001 0.000 0.195 69 E C 0.441 176.938 176.600 -0.171 0.000 1.047 69 E CA 0.481 56.886 56.400 0.009 0.000 0.867 69 E CB 0.415 30.237 29.700 0.202 0.000 0.858 69 E HN 0.352 nan 8.360 nan 0.000 0.513 70 V N 1.195 120.936 119.914 -0.289 0.000 2.257 70 V HA 0.282 4.401 4.120 -0.001 0.000 0.269 70 V C -0.360 175.724 176.094 -0.016 0.000 1.040 70 V CA -0.417 61.698 62.300 -0.309 0.000 0.813 70 V CB 1.030 32.537 31.823 -0.528 0.000 1.065 70 V HN -0.045 nan 8.190 nan 0.000 0.457 71 S N 2.915 118.602 115.700 -0.022 0.000 2.596 71 S HA 0.973 5.443 4.470 -0.001 0.000 0.270 71 S C -0.287 174.168 174.600 -0.242 0.000 1.155 71 S CA 0.322 58.328 58.200 -0.322 0.000 0.827 71 S CB 2.192 65.287 63.200 -0.176 0.000 1.130 71 S HN 1.210 nan 8.310 nan 0.000 0.467 72 G N 1.577 110.066 108.800 -0.519 0.000 2.336 72 G HA2 0.279 4.238 3.960 -0.001 0.000 0.286 72 G HA3 0.279 4.238 3.960 -0.001 0.000 0.286 72 G C -0.292 174.566 174.900 -0.070 0.000 1.269 72 G CA -0.105 44.941 45.100 -0.090 0.000 0.873 72 G HN 0.699 nan 8.290 nan 0.000 0.494 73 R N -0.786 119.794 120.500 0.133 0.000 2.105 73 R HA 0.277 4.617 4.340 -0.001 0.000 0.214 73 R C 1.141 177.611 176.300 0.283 0.000 1.091 73 R CA 1.734 57.919 56.100 0.141 0.000 1.007 73 R CB -0.024 30.332 30.300 0.092 0.000 0.912 73 R HN 0.749 nan 8.270 nan 0.000 0.450 74 T N -1.091 113.664 114.554 0.335 0.000 2.887 74 T HA 0.547 4.897 4.350 -0.001 0.000 0.288 74 T C -0.952 173.801 174.700 0.088 0.000 1.021 74 T CA -0.897 61.333 62.100 0.217 0.000 1.000 74 T CB 2.009 70.938 68.868 0.101 0.000 1.034 74 T HN 0.026 nan 8.240 nan 0.000 0.467 75 L N 2.503 123.655 121.223 -0.118 0.000 2.422 75 L HA 0.780 5.119 4.340 -0.001 0.000 0.264 75 L C -1.709 175.046 176.870 -0.192 0.000 0.984 75 L CA -1.020 53.600 54.840 -0.368 0.000 0.819 75 L CB 1.803 43.389 42.059 -0.789 0.000 1.330 75 L HN 0.854 nan 8.230 nan 0.000 0.410 76 I N 3.408 123.880 120.570 -0.163 0.000 2.389 76 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 76 I C -1.057 174.986 176.117 -0.123 0.000 0.999 76 I CA -0.584 60.649 61.300 -0.112 0.000 1.129 76 I CB 1.790 39.748 38.000 -0.070 0.000 1.288 76 I HN 0.576 nan 8.210 nan 0.000 0.444 77 D N 7.507 127.834 120.400 -0.123 0.000 2.274 77 D HA 0.343 4.982 4.640 -0.001 0.000 0.239 77 D C -0.630 175.606 176.300 -0.108 0.000 1.104 77 D CA -0.254 53.669 54.000 -0.128 0.000 0.840 77 D CB 1.023 41.729 40.800 -0.156 0.000 1.100 77 D HN 0.174 nan 8.370 nan 0.000 0.477 78 I N 3.538 124.048 120.570 -0.100 0.000 2.312 78 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 78 I C 1.227 177.289 176.117 -0.091 0.000 1.008 78 I CA -0.432 60.814 61.300 -0.089 0.000 1.226 78 I CB 0.636 38.585 38.000 -0.085 0.000 1.371 78 I HN 0.784 nan 8.210 nan 0.000 0.468 79 G N 4.589 113.332 108.800 -0.094 0.000 2.324 79 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.292 79 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.292 79 G C 0.838 175.681 174.900 -0.095 0.000 1.079 79 G CA 0.430 45.469 45.100 -0.102 0.000 1.026 79 G HN 0.634 nan 8.290 nan 0.000 0.506 80 S N -0.341 115.294 115.700 -0.108 0.000 2.419 80 S HA 0.244 4.713 4.470 -0.001 0.000 0.233 80 S C 2.487 177.023 174.600 -0.107 0.000 1.016 80 S CA 1.408 59.529 58.200 -0.132 0.000 0.974 80 S CB -0.380 62.729 63.200 -0.151 0.000 0.786 80 S HN 2.422 nan 8.310 nan 0.000 0.492 81 G N 2.149 110.889 108.800 -0.100 0.000 2.566 81 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.280 81 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.280 81 G C -2.357 172.533 174.900 -0.016 0.000 1.225 81 G CA 0.202 45.253 45.100 -0.083 0.000 0.966 81 G HN 0.374 nan 8.290 nan 0.000 0.560 82 P HA 0.248 nan 4.420 nan 0.000 0.266 82 P C 0.247 177.579 177.300 0.053 0.000 1.561 82 P CA 1.120 64.280 63.100 0.100 0.000 1.089 82 P CB 0.180 31.997 31.700 0.196 0.000 1.534 83 T N -2.914 111.557 114.554 -0.137 0.000 2.912 83 T HA 0.478 4.827 4.350 -0.001 0.000 0.288 83 T C 0.709 174.871 174.700 -0.896 0.000 1.030 83 T CA -0.571 61.219 62.100 -0.517 0.000 1.020 83 T CB 2.038 70.661 68.868 -0.409 0.000 1.056 83 T HN -0.149 nan 8.240 nan 0.000 0.480 84 V N -0.135 118.827 119.914 -1.587 0.000 3.485 84 V HA 0.202 4.322 4.120 -0.001 0.000 0.280 84 V C 1.818 177.272 176.094 -1.066 0.000 1.495 84 V CA 0.449 61.991 62.300 -1.264 0.000 1.018 84 V CB -1.624 29.293 31.823 -1.510 0.000 0.818 84 V HN 0.944 nan 8.190 nan 0.000 0.436 85 Y N 3.041 122.657 120.300 -1.141 0.000 2.181 85 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 85 Y C 2.367 178.126 175.900 -0.235 0.000 1.179 85 Y CA 2.171 59.964 58.100 -0.511 0.000 1.179 85 Y CB -0.987 37.271 38.460 -0.336 0.000 0.973 85 Y HN 0.466 nan 8.280 nan 0.000 0.519 86 Q N 1.175 120.222 119.800 -1.255 0.000 2.500 86 Q HA -0.062 4.278 4.340 -0.001 0.000 0.213 86 Q C 1.242 177.049 176.000 -0.321 0.000 0.974 86 Q CA 1.465 56.825 55.803 -0.739 0.000 0.918 86 Q CB -0.386 27.866 28.738 -0.809 0.000 0.980 86 Q HN 0.749 nan 8.270 nan 0.000 0.505 87 L N -0.273 120.750 121.223 -0.333 0.000 2.817 87 L HA 0.180 4.520 4.340 -0.001 0.000 0.248 87 L C 1.956 178.736 176.870 -0.151 0.000 1.133 87 L CA -0.186 54.524 54.840 -0.217 0.000 0.935 87 L CB 0.082 41.997 42.059 -0.240 0.000 1.266 87 L HN 0.029 nan 8.230 nan 0.000 0.535 88 L N -0.354 120.803 121.223 -0.109 0.000 1.990 88 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 88 L C 2.508 179.371 176.870 -0.012 0.000 1.072 88 L CA 1.594 56.426 54.840 -0.015 0.000 0.755 88 L CB -0.463 41.639 42.059 0.071 0.000 0.889 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 S N -0.696 114.996 115.700 -0.014 0.000 2.414 89 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 89 S C 2.104 176.479 174.600 -0.376 0.000 1.022 89 S CA 0.808 58.983 58.200 -0.042 0.000 0.958 89 S CB -0.070 63.207 63.200 0.127 0.000 0.797 89 S HN 0.464 nan 8.310 nan 0.000 0.493 90 A N 1.141 123.586 122.820 -0.625 0.000 1.969 90 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 90 A C 2.443 179.842 177.584 -0.308 0.000 1.169 90 A CA 1.515 52.904 52.037 -1.080 0.000 0.635 90 A CB -1.337 17.322 19.000 -0.569 0.000 0.810 90 A HN 0.798 nan 8.150 nan 0.000 0.445 91 C N -0.060 119.151 119.300 -0.149 0.000 2.422 91 C HA 0.006 4.466 4.460 -0.001 0.000 0.286 91 C C 2.577 177.551 174.990 -0.026 0.000 1.412 91 C CA 0.860 59.859 59.018 -0.032 0.000 1.786 91 C CB -1.769 25.963 27.740 -0.014 0.000 1.835 91 C HN 0.610 nan 8.230 nan 0.000 0.533 92 S N -0.812 114.839 115.700 -0.081 0.000 2.562 92 S HA 0.028 4.498 4.470 -0.001 0.000 0.221 92 S C 1.280 175.647 174.600 -0.388 0.000 0.975 92 S CA 0.546 58.616 58.200 -0.216 0.000 0.918 92 S CB -0.825 62.208 63.200 -0.279 0.000 0.772 92 S HN 0.876 nan 8.310 nan 0.000 0.531 93 H N -0.487 118.475 119.070 -0.181 0.000 2.827 93 H HA 0.381 4.937 4.556 -0.000 0.000 0.269 93 H C -0.912 174.041 175.328 -0.624 0.000 1.031 93 H CA -0.057 55.784 56.048 -0.345 0.000 1.202 93 H CB 0.388 29.941 29.762 -0.348 0.000 1.511 93 H HN 0.386 nan 8.280 nan 0.000 0.517 94 F N 1.097 121.044 119.950 -0.006 0.000 2.539 94 F HA 0.225 4.752 4.527 0.000 0.000 0.318 94 F C 1.165 176.953 175.800 -0.019 0.000 1.135 94 F CA -0.893 57.106 58.000 -0.001 0.000 0.915 94 F CB 1.945 40.947 39.000 0.003 0.000 1.176 94 F HN -0.173 nan 8.300 nan 0.000 0.440 95 E N 0.485 120.756 120.200 0.118 0.000 2.106 95 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 95 E C -0.000 176.648 176.600 0.081 0.000 0.984 95 E CA 1.098 57.538 56.400 0.066 0.000 0.806 95 E CB 0.235 29.959 29.700 0.040 0.000 0.750 95 E HN 0.449 nan 8.360 nan 0.000 0.458 96 D N 0.274 120.743 120.400 0.115 0.000 2.481 96 D HA 0.316 4.956 4.640 -0.001 0.000 0.246 96 D C -0.997 175.340 176.300 0.063 0.000 1.109 96 D CA -0.423 53.622 54.000 0.076 0.000 0.845 96 D CB 0.811 41.649 40.800 0.063 0.000 1.160 96 D HN -0.104 nan 8.370 nan 0.000 0.534 97 I N 2.490 123.076 120.570 0.026 0.000 2.406 97 I HA 0.207 4.376 4.170 -0.001 0.000 0.290 97 I C 0.190 176.290 176.117 -0.028 0.000 0.999 97 I CA -0.608 60.679 61.300 -0.021 0.000 1.124 97 I CB 2.236 40.218 38.000 -0.031 0.000 1.289 97 I HN 0.119 nan 8.210 nan 0.000 0.441 98 T N 7.312 121.836 114.554 -0.050 0.000 2.767 98 T HA 0.548 4.898 4.350 -0.001 0.000 0.284 98 T C -0.035 174.626 174.700 -0.066 0.000 0.973 98 T CA -0.434 61.639 62.100 -0.046 0.000 0.996 98 T CB 0.846 69.688 68.868 -0.042 0.000 0.927 98 T HN 0.375 nan 8.240 nan 0.000 0.456 99 M N 2.820 122.386 119.600 -0.057 0.000 2.598 99 M HA 0.587 5.067 4.480 -0.001 0.000 0.317 99 M C 0.190 176.452 176.300 -0.063 0.000 1.201 99 M CA -0.799 54.457 55.300 -0.074 0.000 0.971 99 M CB 2.052 34.608 32.600 -0.074 0.000 1.657 99 M HN 0.715 nan 8.290 nan 0.000 0.470 100 T N -1.691 112.819 114.554 -0.073 0.000 2.894 100 T HA 0.730 5.080 4.350 -0.001 0.000 0.309 100 T C -1.621 173.037 174.700 -0.070 0.000 1.208 100 T CA -0.845 61.217 62.100 -0.064 0.000 1.016 100 T CB 2.528 71.359 68.868 -0.062 0.000 1.192 100 T HN 0.710 nan 8.240 nan 0.000 0.491 101 D N -0.487 119.876 120.400 -0.062 0.000 2.663 101 D HA 0.407 5.046 4.640 -0.001 0.000 0.233 101 D C 0.003 176.277 176.300 -0.043 0.000 1.240 101 D CA -0.728 53.235 54.000 -0.063 0.000 0.774 101 D CB 1.553 42.306 40.800 -0.078 0.000 1.443 101 D HN 0.421 nan 8.370 nan 0.000 0.441 102 F N 1.831 121.665 119.950 -0.192 0.000 2.134 102 F HA 0.228 4.755 4.527 -0.001 0.000 0.299 102 F C 0.139 175.859 175.800 -0.133 0.000 1.097 102 F CA 1.061 58.954 58.000 -0.179 0.000 1.264 102 F CB 0.168 39.006 39.000 -0.269 0.000 1.001 102 F HN 0.274 nan 8.300 nan 0.000 0.479 103 L N 1.027 122.222 121.223 -0.047 0.000 2.276 103 L HA 0.151 4.490 4.340 -0.001 0.000 0.286 103 L C 1.477 178.314 176.870 -0.054 0.000 1.061 103 L CA -0.192 54.616 54.840 -0.052 0.000 0.807 103 L CB 1.369 43.459 42.059 0.052 0.000 1.177 103 L HN 0.113 nan 8.230 nan 0.000 0.429 104 E N 2.285 122.447 120.200 -0.063 0.000 2.097 104 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 104 E C 1.711 178.327 176.600 0.028 0.000 1.000 104 E CA 1.894 58.279 56.400 -0.027 0.000 0.804 104 E CB 0.218 29.901 29.700 -0.028 0.000 0.740 104 E HN 0.656 nan 8.360 nan 0.000 0.454 105 V N -0.973 118.981 119.914 0.067 0.000 2.594 105 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 105 V C 1.656 177.825 176.094 0.125 0.000 1.069 105 V CA 2.178 64.543 62.300 0.108 0.000 1.082 105 V CB -0.925 30.990 31.823 0.154 0.000 0.680 105 V HN 0.214 nan 8.190 nan 0.000 0.469 106 N N 0.464 119.230 118.700 0.109 0.000 2.171 106 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 106 N C 2.084 177.634 175.510 0.066 0.000 1.021 106 N CA 1.174 54.283 53.050 0.099 0.000 0.854 106 N CB -0.202 38.306 38.487 0.035 0.000 0.994 106 N HN 0.447 nan 8.380 nan 0.000 0.426 107 R N 1.047 121.568 120.500 0.034 0.000 2.105 107 R HA -0.127 4.213 4.340 -0.001 0.000 0.239 107 R C 2.028 178.362 176.300 0.056 0.000 1.135 107 R CA 1.141 57.257 56.100 0.027 0.000 0.967 107 R CB -0.254 30.045 30.300 -0.001 0.000 0.861 107 R HN 0.440 nan 8.270 nan 0.000 0.442 108 Q N 0.172 120.011 119.800 0.066 0.000 2.119 108 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 108 Q C 1.916 177.986 176.000 0.117 0.000 0.972 108 Q CA 1.219 57.071 55.803 0.082 0.000 0.847 108 Q CB 0.024 28.808 28.738 0.076 0.000 0.903 108 Q HN 0.208 nan 8.270 nan 0.000 0.433 109 E N 0.959 121.239 120.200 0.133 0.000 2.051 109 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 109 E C 1.802 178.532 176.600 0.216 0.000 0.991 109 E CA 1.016 57.523 56.400 0.178 0.000 0.799 109 E CB -0.184 29.624 29.700 0.181 0.000 0.748 109 E HN 0.273 nan 8.360 nan 0.000 0.449 110 L N -0.631 120.694 121.223 0.169 0.000 2.083 110 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 110 L C 2.439 179.447 176.870 0.229 0.000 1.083 110 L CA 1.152 56.106 54.840 0.189 0.000 0.752 110 L CB -0.743 41.369 42.059 0.088 0.000 0.899 110 L HN 0.295 nan 8.230 nan 0.000 0.433 111 G N -0.050 108.846 108.800 0.159 0.000 2.442 111 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 111 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 111 G C 1.755 176.744 174.900 0.148 0.000 1.141 111 G CA 0.364 45.542 45.100 0.131 0.000 0.763 111 G HN 0.297 nan 8.290 nan 0.000 0.554 112 R N -1.215 119.395 120.500 0.185 0.000 2.090 112 R HA -0.048 4.292 4.340 -0.001 0.000 0.228 112 R C 2.274 178.709 176.300 0.225 0.000 1.110 112 R CA 1.057 57.265 56.100 0.180 0.000 0.973 112 R CB -0.418 29.995 30.300 0.189 0.000 0.869 112 R HN 0.535 nan 8.270 nan 0.000 0.440 113 W N 1.770 123.156 121.300 0.142 0.000 2.409 113 W HA -0.031 4.628 4.660 -0.001 0.000 0.299 113 W C 1.732 178.321 176.519 0.118 0.000 1.203 113 W CA 0.968 58.416 57.345 0.172 0.000 1.298 113 W CB -0.224 29.381 29.460 0.241 0.000 1.127 113 W HN -0.087 nan 8.180 nan 0.000 0.528 114 L N 0.212 121.571 121.223 0.227 0.000 2.083 114 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 114 L C 2.245 179.068 176.870 -0.078 0.000 1.083 114 L CA 1.466 56.335 54.840 0.047 0.000 0.752 114 L CB -0.755 41.381 42.059 0.129 0.000 0.899 114 L HN 0.054 nan 8.230 nan 0.000 0.433 115 Q N -0.388 119.394 119.800 -0.029 0.000 2.444 115 Q HA -0.095 4.245 4.340 -0.001 0.000 0.206 115 Q C 0.148 176.097 176.000 -0.085 0.000 0.948 115 Q CA 0.042 55.820 55.803 -0.042 0.000 0.946 115 Q CB 0.285 29.025 28.738 0.003 0.000 1.027 115 Q HN 0.282 nan 8.270 nan 0.000 0.513 116 E N 1.086 121.187 120.200 -0.164 0.000 2.513 116 E HA -0.208 4.142 4.350 -0.001 0.000 0.257 116 E C -1.131 175.429 176.600 -0.067 0.000 1.098 116 E CA 0.019 56.304 56.400 -0.193 0.000 0.752 116 E CB -0.595 28.993 29.700 -0.188 0.000 1.324 116 E HN 0.438 nan 8.360 nan 0.000 0.403 117 E N -0.632 119.562 120.200 -0.011 0.000 2.374 117 E HA 0.076 4.425 4.350 -0.001 0.000 0.260 117 E C -1.578 175.049 176.600 0.045 0.000 1.101 117 E CA -1.264 55.152 56.400 0.026 0.000 0.907 117 E CB 0.540 30.270 29.700 0.049 0.000 1.014 117 E HN 0.079 nan 8.360 nan 0.000 0.427 118 P HA -0.092 nan 4.420 nan 0.000 0.217 118 P C 1.248 178.580 177.300 0.052 0.000 1.151 118 P CA 0.973 64.098 63.100 0.041 0.000 0.828 118 P CB 0.085 31.803 31.700 0.029 0.000 0.788 119 G N -0.187 108.650 108.800 0.062 0.000 2.498 119 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.219 119 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.219 119 G C 0.718 175.687 174.900 0.115 0.000 1.119 119 G CA 0.437 45.581 45.100 0.074 0.000 0.766 119 G HN 0.480 nan 8.290 nan 0.000 0.552 120 A N -0.203 122.706 122.820 0.149 0.000 2.466 120 A HA 0.475 4.794 4.320 -0.001 0.000 0.238 120 A C -0.118 177.618 177.584 0.253 0.000 1.074 120 A CA -0.660 51.531 52.037 0.256 0.000 0.774 120 A CB 0.161 19.360 19.000 0.332 0.000 1.015 120 A HN 0.268 nan 8.150 nan 0.000 0.498 121 F N 1.471 121.514 119.950 0.155 0.000 2.563 121 F HA 0.165 4.692 4.527 -0.001 0.000 0.363 121 F C 0.750 176.513 175.800 -0.062 0.000 1.123 121 F CA 0.302 58.266 58.000 -0.059 0.000 1.307 121 F CB 0.428 39.284 39.000 -0.239 0.000 1.115 121 F HN 0.631 nan 8.300 nan 0.000 0.592 122 N N 5.352 123.522 118.700 -0.884 0.000 2.437 122 N HA 0.070 4.810 4.740 -0.001 0.000 0.243 122 N C -0.598 174.592 175.510 -0.533 0.000 1.041 122 N CA -0.348 52.417 53.050 -0.475 0.000 0.940 122 N CB 0.067 38.307 38.487 -0.412 0.000 1.133 122 N HN 0.674 nan 8.380 nan 0.000 0.506 123 W N 1.753 123.140 121.300 0.144 0.000 3.316 123 W HA 0.108 4.768 4.660 -0.000 0.000 0.327 123 W C 2.033 178.651 176.519 0.165 0.000 1.232 123 W CA -0.201 57.254 57.345 0.183 0.000 1.805 123 W CB 0.143 29.632 29.460 0.047 0.000 1.090 123 W HN 0.629 nan 8.180 nan 0.000 0.654 124 S N 0.046 115.817 115.700 0.119 0.000 2.399 124 S HA -0.239 4.230 4.470 -0.001 0.000 0.231 124 S C 1.864 176.284 174.600 -0.300 0.000 1.022 124 S CA 1.042 59.067 58.200 -0.291 0.000 0.983 124 S CB -0.393 62.234 63.200 -0.955 0.000 0.803 124 S HN 0.089 nan 8.310 nan 0.000 0.480 125 M N 0.471 119.993 119.600 -0.129 0.000 2.108 125 M HA -0.059 4.421 4.480 -0.001 0.000 0.261 125 M C 2.073 178.371 176.300 -0.002 0.000 1.066 125 M CA 1.535 56.770 55.300 -0.109 0.000 1.107 125 M CB -1.615 30.908 32.600 -0.129 0.000 1.356 125 M HN 0.352 nan 8.290 nan 0.000 0.406 126 Y N 0.822 121.195 120.300 0.123 0.000 2.200 126 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 126 Y C 2.860 178.887 175.900 0.211 0.000 1.137 126 Y CA 1.623 59.853 58.100 0.218 0.000 1.163 126 Y CB -1.017 37.669 38.460 0.377 0.000 0.988 126 Y HN 0.258 nan 8.280 nan 0.000 0.518 127 S N -0.208 115.706 115.700 0.357 0.000 2.359 127 S HA -0.308 4.161 4.470 -0.001 0.000 0.224 127 S C 2.009 176.770 174.600 0.268 0.000 1.035 127 S CA 1.633 60.023 58.200 0.317 0.000 1.018 127 S CB -0.518 62.924 63.200 0.404 0.000 0.876 127 S HN 0.475 nan 8.310 nan 0.000 0.448 128 Q N 1.242 121.138 119.800 0.160 0.000 2.084 128 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 128 Q C 1.860 177.944 176.000 0.140 0.000 0.978 128 Q CA 2.115 58.011 55.803 0.155 0.000 0.844 128 Q CB -0.639 28.089 28.738 -0.017 0.000 0.898 128 Q HN 0.732 nan 8.270 nan 0.000 0.426 129 H N -0.549 118.544 119.070 0.038 0.000 2.353 129 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 129 H C 1.743 177.107 175.328 0.059 0.000 1.090 129 H CA 2.002 58.063 56.048 0.021 0.000 1.327 129 H CB -0.311 29.426 29.762 -0.042 0.000 1.383 129 H HN 0.407 nan 8.280 nan 0.000 0.508 130 A N -0.236 122.701 122.820 0.195 0.000 1.883 130 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 130 A C 2.723 180.353 177.584 0.077 0.000 1.186 130 A CA 1.650 53.773 52.037 0.142 0.000 0.624 130 A CB -1.298 17.810 19.000 0.182 0.000 0.822 130 A HN 0.656 nan 8.150 nan 0.000 0.444 131 C N -1.494 117.868 119.300 0.102 0.000 2.429 131 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 131 C C 2.527 177.529 174.990 0.021 0.000 1.262 131 C CA 1.088 60.155 59.018 0.081 0.000 1.733 131 C CB -1.508 26.314 27.740 0.136 0.000 2.010 131 C HN 0.681 nan 8.230 nan 0.000 0.483 132 L N 1.998 123.205 121.223 -0.027 0.000 1.989 132 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 132 L C 2.280 179.083 176.870 -0.111 0.000 1.071 132 L CA 2.206 56.990 54.840 -0.093 0.000 0.749 132 L CB -0.647 41.292 42.059 -0.201 0.000 0.890 132 L HN 0.528 nan 8.230 nan 0.000 0.431 133 I N -4.174 116.303 120.570 -0.156 0.000 3.059 133 I HA -0.066 4.103 4.170 -0.001 0.000 0.270 133 I C 1.770 177.865 176.117 -0.036 0.000 1.238 133 I CA 0.847 62.083 61.300 -0.107 0.000 1.478 133 I CB -0.611 37.320 38.000 -0.115 0.000 1.097 133 I HN 0.309 nan 8.210 nan 0.000 0.455 134 E N 1.981 122.175 120.200 -0.010 0.000 2.274 134 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 134 E C 1.518 178.124 176.600 0.011 0.000 0.996 134 E CA 0.703 57.114 56.400 0.018 0.000 0.840 134 E CB -0.144 29.581 29.700 0.041 0.000 0.772 134 E HN 0.758 nan 8.360 nan 0.000 0.491 135 G N 1.713 110.513 108.800 0.000 0.000 2.198 135 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 135 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 135 G C 0.624 175.528 174.900 0.005 0.000 1.025 135 G CA 0.493 45.592 45.100 -0.000 0.000 0.769 135 G HN 0.065 nan 8.290 nan 0.000 0.507 136 K N -0.143 120.263 120.400 0.009 0.000 2.414 136 K HA 0.375 4.695 4.320 -0.001 0.000 0.204 136 K C 1.690 178.294 176.600 0.006 0.000 1.026 136 K CA 0.266 56.556 56.287 0.006 0.000 1.108 136 K CB 0.421 32.923 32.500 0.003 0.000 0.855 136 K HN 1.364 nan 8.250 nan 0.000 0.517 137 G N 2.277 111.084 108.800 0.011 0.000 2.203 137 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.263 137 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.263 137 G C -0.020 174.890 174.900 0.016 0.000 1.012 137 G CA 0.650 45.758 45.100 0.014 0.000 0.749 137 G HN 0.462 nan 8.290 nan 0.000 0.512 138 E N 0.152 120.366 120.200 0.023 0.000 2.360 138 E HA 0.383 4.733 4.350 -0.001 0.000 0.269 138 E C 1.491 178.119 176.600 0.047 0.000 1.022 138 E CA -0.291 56.124 56.400 0.025 0.000 0.887 138 E CB 0.269 29.987 29.700 0.030 0.000 0.990 138 E HN 0.652 nan 8.360 nan 0.000 0.426 139 C N 4.983 124.292 119.300 0.016 0.000 2.595 139 C HA 0.305 4.765 4.460 -0.001 0.000 0.384 139 C C 1.796 176.820 174.990 0.056 0.000 1.289 139 C CA -0.696 58.324 59.018 0.004 0.000 2.372 139 C CB -0.299 27.372 27.740 -0.116 0.000 2.593 139 C HN 1.062 nan 8.230 nan 0.000 0.639 140 W N 0.710 122.045 121.300 0.059 0.000 2.467 140 W HA 0.033 4.693 4.660 -0.000 0.000 0.275 140 W C 1.414 177.989 176.519 0.094 0.000 1.239 140 W CA 0.904 58.304 57.345 0.090 0.000 1.266 140 W CB -1.077 28.452 29.460 0.116 0.000 1.112 140 W HN 0.735 nan 8.180 nan 0.000 0.576 141 Q N 1.383 120.905 119.800 -0.464 0.000 2.167 141 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 141 Q C 1.632 177.561 176.000 -0.118 0.000 0.970 141 Q CA 2.194 57.755 55.803 -0.404 0.000 0.855 141 Q CB -0.446 27.916 28.738 -0.626 0.000 0.911 141 Q HN 0.148 nan 8.270 nan 0.000 0.438 142 D N -0.066 120.282 120.400 -0.087 0.000 2.123 142 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 142 D C 1.640 177.960 176.300 0.033 0.000 0.976 142 D CA 0.971 54.952 54.000 -0.033 0.000 0.831 142 D CB -0.125 40.652 40.800 -0.038 0.000 0.974 142 D HN 0.036 nan 8.370 nan 0.000 0.469 143 K N 1.442 121.895 120.400 0.088 0.000 2.020 143 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 143 K C 1.762 178.471 176.600 0.183 0.000 1.050 143 K CA 1.561 57.931 56.287 0.138 0.000 0.929 143 K CB -0.200 32.420 32.500 0.200 0.000 0.714 143 K HN 0.131 nan 8.250 nan 0.000 0.443 144 E N -0.327 120.026 120.200 0.255 0.000 2.072 144 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 144 E C 2.286 178.970 176.600 0.141 0.000 0.985 144 E CA 0.937 57.529 56.400 0.321 0.000 0.801 144 E CB -0.148 29.800 29.700 0.413 0.000 0.750 144 E HN 0.305 nan 8.360 nan 0.000 0.452 145 R N 1.203 121.735 120.500 0.054 0.000 2.091 145 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 145 R C 2.387 178.696 176.300 0.015 0.000 1.136 145 R CA 1.798 57.893 56.100 -0.008 0.000 0.959 145 R CB -0.055 30.226 30.300 -0.033 0.000 0.856 145 R HN 0.153 nan 8.270 nan 0.000 0.437 146 Q N 0.057 119.880 119.800 0.039 0.000 2.123 146 Q HA -0.152 4.188 4.340 -0.001 0.000 0.199 146 Q C 2.045 178.080 176.000 0.059 0.000 0.966 146 Q CA 1.128 56.951 55.803 0.033 0.000 0.845 146 Q CB -0.015 28.736 28.738 0.020 0.000 0.907 146 Q HN 0.325 nan 8.270 nan 0.000 0.439 147 L N 1.028 122.319 121.223 0.113 0.000 2.027 147 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 147 L C 2.188 179.155 176.870 0.162 0.000 1.074 147 L CA 1.750 56.677 54.840 0.145 0.000 0.745 147 L CB -0.408 41.790 42.059 0.232 0.000 0.898 147 L HN 0.111 nan 8.230 nan 0.000 0.433 148 R N -0.599 119.994 120.500 0.156 0.000 2.127 148 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 148 R C 2.162 178.486 176.300 0.039 0.000 1.134 148 R CA 1.245 57.389 56.100 0.072 0.000 0.975 148 R CB -0.567 29.677 30.300 -0.094 0.000 0.865 148 R HN 0.543 nan 8.270 nan 0.000 0.447 149 A N 0.721 123.558 122.820 0.028 0.000 1.930 149 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 149 A C 1.953 179.552 177.584 0.025 0.000 1.176 149 A CA 0.897 52.944 52.037 0.015 0.000 0.632 149 A CB -0.090 18.913 19.000 0.005 0.000 0.819 149 A HN 0.161 nan 8.150 nan 0.000 0.445 150 R N -0.821 119.702 120.500 0.037 0.000 2.276 150 R HA 0.142 4.482 4.340 -0.001 0.000 0.196 150 R C -0.293 176.029 176.300 0.036 0.000 0.961 150 R CA 0.013 56.135 56.100 0.037 0.000 1.024 150 R CB 0.184 30.509 30.300 0.041 0.000 0.940 150 R HN 0.265 nan 8.270 nan 0.000 0.480 151 V N 2.833 122.774 119.914 0.044 0.000 2.397 151 V HA 0.008 4.127 4.120 -0.001 0.000 0.262 151 V C 0.753 176.864 176.094 0.028 0.000 1.047 151 V CA 0.438 62.759 62.300 0.035 0.000 1.003 151 V CB 1.017 32.876 31.823 0.060 0.000 1.037 151 V HN 0.137 nan 8.190 nan 0.000 0.480 152 K N 4.936 125.346 120.400 0.017 0.000 2.379 152 K HA 0.179 4.499 4.320 -0.001 0.000 0.194 152 K C 0.657 177.263 176.600 0.009 0.000 1.031 152 K CA 0.348 56.643 56.287 0.014 0.000 1.037 152 K CB 0.235 32.743 32.500 0.014 0.000 0.824 152 K HN 0.826 nan 8.250 nan 0.000 0.516 153 R N -1.799 118.704 120.500 0.006 0.000 2.687 153 R HA 0.372 4.712 4.340 -0.001 0.000 0.265 153 R C -1.550 174.748 176.300 -0.004 0.000 1.048 153 R CA -0.739 55.361 56.100 0.001 0.000 0.884 153 R CB 0.866 31.164 30.300 -0.004 0.000 1.258 153 R HN -0.231 nan 8.270 nan 0.000 0.469 154 V N 3.174 123.086 119.914 -0.004 0.000 2.380 154 V HA 0.432 4.551 4.120 -0.001 0.000 0.286 154 V C -0.312 175.770 176.094 -0.020 0.000 1.015 154 V CA -0.609 61.684 62.300 -0.011 0.000 0.834 154 V CB 1.259 33.084 31.823 0.004 0.000 1.009 154 V HN 0.516 nan 8.190 nan 0.000 0.428 155 L N 6.100 127.304 121.223 -0.031 0.000 2.330 155 L HA 0.637 4.977 4.340 -0.001 0.000 0.271 155 L C -2.504 174.337 176.870 -0.049 0.000 1.013 155 L CA -2.195 52.623 54.840 -0.037 0.000 0.816 155 L CB 2.337 44.376 42.059 -0.034 0.000 1.287 155 L HN 0.341 nan 8.230 nan 0.000 0.435 156 P HA 0.265 nan 4.420 nan 0.000 0.269 156 P C -0.975 176.290 177.300 -0.060 0.000 1.209 156 P CA 0.116 63.166 63.100 -0.083 0.000 0.776 156 P CB 0.935 32.574 31.700 -0.101 0.000 0.876 157 I N 1.294 121.837 120.570 -0.045 0.000 2.841 157 I HA 0.428 4.598 4.170 -0.001 0.000 0.298 157 I C -1.848 174.309 176.117 0.066 0.000 1.304 157 I CA -0.662 60.632 61.300 -0.011 0.000 1.019 157 I CB 2.512 40.495 38.000 -0.028 0.000 1.282 157 I HN 0.165 nan 8.210 nan 0.000 0.432 158 D N 5.395 125.830 120.400 0.059 0.000 2.575 158 D HA 0.245 4.885 4.640 -0.001 0.000 0.250 158 D C 0.513 176.803 176.300 -0.017 0.000 1.279 158 D CA -0.415 53.643 54.000 0.096 0.000 0.925 158 D CB 2.036 42.950 40.800 0.189 0.000 1.261 158 D HN 0.331 nan 8.370 nan 0.000 0.567 159 V N 2.253 122.081 119.914 -0.143 0.000 3.305 159 V HA -0.023 4.097 4.120 -0.001 0.000 0.269 159 V C 1.426 177.520 176.094 0.000 0.000 1.157 159 V CA 0.956 63.176 62.300 -0.134 0.000 1.157 159 V CB -0.734 30.943 31.823 -0.243 0.000 0.772 159 V HN 0.526 nan 8.190 nan 0.000 0.498 160 H N -0.266 118.888 119.070 0.141 0.000 2.535 160 H HA 0.234 4.790 4.556 -0.000 0.000 0.273 160 H C 0.810 176.169 175.328 0.052 0.000 0.983 160 H CA 0.357 56.526 56.048 0.201 0.000 1.238 160 H CB 0.120 29.938 29.762 0.094 0.000 1.412 160 H HN 0.497 nan 8.280 nan 0.000 0.562 161 Q N 1.115 120.925 119.800 0.016 0.000 2.327 161 Q HA 0.077 4.417 4.340 -0.001 0.000 0.254 161 Q C -1.564 174.111 176.000 -0.543 0.000 0.952 161 Q CA -1.973 53.725 55.803 -0.176 0.000 0.884 161 Q CB 0.655 29.351 28.738 -0.070 0.000 1.224 161 Q HN 0.141 nan 8.270 nan 0.000 0.422 162 P HA -0.123 nan 4.420 nan 0.000 0.218 162 P C -0.271 176.890 177.300 -0.233 0.000 1.149 162 P CA 1.325 64.097 63.100 -0.546 0.000 0.817 162 P CB 0.429 31.980 31.700 -0.250 0.000 0.785 163 Q N -0.847 118.859 119.800 -0.157 0.000 2.506 163 Q HA 0.196 4.535 4.340 -0.001 0.000 0.242 163 Q C -1.961 174.001 176.000 -0.064 0.000 1.060 163 Q CA -1.849 53.907 55.803 -0.078 0.000 0.826 163 Q CB 1.109 29.815 28.738 -0.054 0.000 1.169 163 Q HN 0.114 nan 8.270 nan 0.000 0.521 164 P HA -0.160 nan 4.420 nan 0.000 0.219 164 P C 0.572 177.857 177.300 -0.024 0.000 1.146 164 P CA 1.186 64.269 63.100 -0.029 0.000 0.808 164 P CB 0.346 32.039 31.700 -0.012 0.000 0.779 165 L N -2.995 118.212 121.223 -0.026 0.000 2.607 165 L HA 0.321 4.660 4.340 -0.001 0.000 0.228 165 L C 1.158 178.012 176.870 -0.027 0.000 1.123 165 L CA 0.090 54.914 54.840 -0.026 0.000 0.890 165 L CB -0.688 41.356 42.059 -0.024 0.000 1.103 165 L HN 0.087 nan 8.230 nan 0.000 0.468 166 G N 0.406 109.189 108.800 -0.028 0.000 2.685 166 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.387 166 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.387 166 G C -0.454 174.431 174.900 -0.024 0.000 1.324 166 G CA -0.487 44.597 45.100 -0.027 0.000 0.878 166 G HN 0.323 nan 8.290 nan 0.000 0.527 167 A N -0.547 122.260 122.820 -0.022 0.000 2.331 167 A HA 0.813 5.133 4.320 -0.001 0.000 0.283 167 A C 1.693 179.268 177.584 -0.015 0.000 1.142 167 A CA 1.355 53.381 52.037 -0.018 0.000 0.812 167 A CB 0.512 19.502 19.000 -0.017 0.000 1.074 167 A HN 2.895 nan 8.150 nan 0.000 0.497 168 G N 1.938 110.730 108.800 -0.013 0.000 2.323 168 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.292 168 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.292 168 G C 0.551 175.444 174.900 -0.011 0.000 1.040 168 G CA 0.833 45.927 45.100 -0.011 0.000 0.942 168 G HN 2.136 nan 8.290 nan 0.000 0.506 169 S N -0.595 115.097 115.700 -0.013 0.000 2.580 169 S HA 0.465 4.934 4.470 -0.001 0.000 0.266 169 S C -0.229 174.365 174.600 -0.011 0.000 1.354 169 S CA -0.133 58.058 58.200 -0.014 0.000 1.008 169 S CB 1.184 64.374 63.200 -0.017 0.000 0.898 169 S HN 0.076 nan 8.310 nan 0.000 0.555 170 P HA 0.222 nan 4.420 nan 0.000 0.225 170 P C 0.217 177.514 177.300 -0.006 0.000 1.156 170 P CA 0.781 63.876 63.100 -0.008 0.000 0.787 170 P CB -0.298 31.396 31.700 -0.009 0.000 0.802 171 A N 1.322 124.137 122.820 -0.009 0.000 2.477 171 A HA 0.334 4.654 4.320 -0.001 0.000 0.246 171 A C -2.166 175.417 177.584 -0.001 0.000 1.078 171 A CA -1.000 51.032 52.037 -0.007 0.000 0.770 171 A CB -0.871 18.121 19.000 -0.013 0.000 1.011 171 A HN 0.035 nan 8.150 nan 0.000 0.494 172 P HA 0.326 nan 4.420 nan 0.000 0.270 172 P C -0.982 176.326 177.300 0.013 0.000 1.242 172 P CA 0.526 63.634 63.100 0.013 0.000 0.768 172 P CB 0.275 31.989 31.700 0.022 0.000 0.820 173 L N 5.592 126.822 121.223 0.011 0.000 2.381 173 L HA 0.594 4.934 4.340 -0.001 0.000 0.268 173 L C -1.795 175.084 176.870 0.014 0.000 0.997 173 L CA -1.976 52.871 54.840 0.011 0.000 0.818 173 L CB 1.871 43.932 42.059 0.003 0.000 1.310 173 L HN 0.277 nan 8.230 nan 0.000 0.416 174 P HA 0.466 nan 4.420 nan 0.000 0.279 174 P C -0.941 176.379 177.300 0.033 0.000 1.252 174 P CA -0.523 62.588 63.100 0.019 0.000 0.811 174 P CB 1.376 33.086 31.700 0.015 0.000 1.035 175 A N 1.197 124.036 122.820 0.032 0.000 2.351 175 A HA 0.176 4.496 4.320 -0.001 0.000 0.257 175 A C 0.987 178.621 177.584 0.083 0.000 1.087 175 A CA -0.394 51.671 52.037 0.046 0.000 0.798 175 A CB -0.019 18.988 19.000 0.010 0.000 1.033 175 A HN 0.589 nan 8.150 nan 0.000 0.488 176 D N 0.273 120.758 120.400 0.141 0.000 2.224 176 D HA 0.205 4.845 4.640 -0.001 0.000 0.205 176 D C 0.650 177.095 176.300 0.242 0.000 0.965 176 D CA 1.823 55.956 54.000 0.222 0.000 0.852 176 D CB 0.107 41.111 40.800 0.340 0.000 0.947 176 D HN 0.685 nan 8.370 nan 0.000 0.494 177 A N 0.048 122.936 122.820 0.114 0.000 2.594 177 A HA 0.650 4.970 4.320 -0.001 0.000 0.295 177 A C -1.469 176.069 177.584 -0.077 0.000 1.071 177 A CA -0.606 51.454 52.037 0.038 0.000 0.685 177 A CB 1.411 20.384 19.000 -0.044 0.000 1.285 177 A HN 0.043 nan 8.150 nan 0.000 0.405 178 L N 1.364 122.570 121.223 -0.028 0.000 2.365 178 L HA 0.702 5.042 4.340 -0.001 0.000 0.273 178 L C -1.005 175.818 176.870 -0.078 0.000 1.000 178 L CA -1.033 53.772 54.840 -0.058 0.000 0.819 178 L CB 2.068 44.120 42.059 -0.012 0.000 1.284 178 L HN 0.493 nan 8.230 nan 0.000 0.418 179 V N 1.512 121.365 119.914 -0.102 0.000 2.604 179 V HA 0.584 4.703 4.120 -0.001 0.000 0.305 179 V C -0.441 175.592 176.094 -0.102 0.000 1.043 179 V CA -0.392 61.851 62.300 -0.095 0.000 0.888 179 V CB 2.068 33.836 31.823 -0.092 0.000 0.995 179 V HN 0.762 nan 8.190 nan 0.000 0.429 180 S N 2.853 118.492 115.700 -0.101 0.000 2.689 180 S HA 0.765 5.235 4.470 -0.001 0.000 0.274 180 S C -0.801 173.747 174.600 -0.087 0.000 1.176 180 S CA -0.059 58.086 58.200 -0.092 0.000 1.014 180 S CB 1.241 64.385 63.200 -0.094 0.000 1.071 180 S HN 1.184 nan 8.310 nan 0.000 0.478 181 A N 3.277 126.077 122.820 -0.033 0.000 2.291 181 A HA 0.774 5.094 4.320 -0.001 0.000 0.311 181 A C -0.159 177.556 177.584 0.219 0.000 1.224 181 A CA -0.506 51.557 52.037 0.044 0.000 0.821 181 A CB -0.395 18.747 19.000 0.237 0.000 1.172 181 A HN 1.327 nan 8.150 nan 0.000 0.494 182 F N 0.363 120.327 119.950 0.023 0.000 3.091 182 F HA -0.286 4.240 4.527 -0.001 0.000 0.288 182 F C 1.477 177.308 175.800 0.052 0.000 0.907 182 F CA 0.894 58.920 58.000 0.043 0.000 1.028 182 F CB -1.800 37.255 39.000 0.091 0.000 1.022 182 F HN 0.696 nan 8.300 nan 0.000 0.665 183 C N -0.346 119.025 119.300 0.119 0.000 2.598 183 C HA 0.188 4.648 4.460 -0.001 0.000 0.291 183 C C 2.566 177.598 174.990 0.069 0.000 1.437 183 C CA 0.849 59.901 59.018 0.057 0.000 1.864 183 C CB -1.041 26.682 27.740 -0.028 0.000 2.068 183 C HN 0.519 nan 8.230 nan 0.000 0.618 184 L N 2.230 123.486 121.223 0.055 0.000 1.990 184 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 184 L C 2.898 179.956 176.870 0.314 0.000 1.072 184 L CA 2.516 57.388 54.840 0.053 0.000 0.755 184 L CB -1.113 40.835 42.059 -0.185 0.000 0.889 184 L HN 0.612 nan 8.230 nan 0.000 0.432 185 E N 1.051 121.535 120.200 0.473 0.000 2.268 185 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 185 E C 1.816 178.603 176.600 0.312 0.000 0.995 185 E CA 1.398 58.049 56.400 0.419 0.000 0.836 185 E CB -0.106 29.779 29.700 0.309 0.000 0.763 185 E HN 0.443 nan 8.360 nan 0.000 0.491 186 A N 1.310 124.308 122.820 0.297 0.000 2.251 186 A HA 0.161 4.480 4.320 -0.001 0.000 0.209 186 A C 1.911 179.740 177.584 0.408 0.000 1.187 186 A CA 0.748 53.005 52.037 0.367 0.000 0.823 186 A CB 0.038 19.249 19.000 0.352 0.000 0.846 186 A HN 0.303 nan 8.150 nan 0.000 0.486 187 V N -4.599 115.485 119.914 0.282 0.000 3.337 187 V HA 0.384 4.504 4.120 -0.001 0.000 0.307 187 V C -0.014 176.277 176.094 0.328 0.000 1.505 187 V CA 0.096 62.547 62.300 0.252 0.000 1.072 187 V CB 0.004 31.808 31.823 -0.031 0.000 0.929 187 V HN 0.104 nan 8.190 nan 0.000 0.455 188 S N 3.570 119.456 115.700 0.310 0.000 2.456 188 S HA 0.546 5.015 4.470 -0.001 0.000 0.316 188 S C -1.678 173.041 174.600 0.199 0.000 1.089 188 S CA -0.723 57.660 58.200 0.305 0.000 1.101 188 S CB 1.957 65.373 63.200 0.360 0.000 0.995 188 S HN 0.388 nan 8.310 nan 0.000 0.468 189 P HA -0.059 nan 4.420 nan 0.000 0.220 189 P C -0.184 177.165 177.300 0.082 0.000 1.148 189 P CA 1.200 64.351 63.100 0.085 0.000 0.803 189 P CB -0.167 31.553 31.700 0.033 0.000 0.782 190 D N -3.582 116.873 120.400 0.091 0.000 2.665 190 D HA 0.121 4.760 4.640 -0.001 0.000 0.287 190 D C 0.547 176.904 176.300 0.095 0.000 1.266 190 D CA -0.848 53.194 54.000 0.071 0.000 0.830 190 D CB 0.040 40.868 40.800 0.047 0.000 1.356 190 D HN -0.284 nan 8.370 nan 0.000 0.437 191 L N 0.683 121.938 121.223 0.053 0.000 2.083 191 L HA 0.089 4.428 4.340 -0.001 0.000 0.209 191 L C 2.174 179.125 176.870 0.136 0.000 1.083 191 L CA 2.549 57.424 54.840 0.058 0.000 0.752 191 L CB -1.029 41.022 42.059 -0.014 0.000 0.899 191 L HN 0.696 nan 8.230 nan 0.000 0.433 192 A N -1.720 121.153 122.820 0.087 0.000 1.902 192 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 192 A C 2.540 180.175 177.584 0.086 0.000 1.181 192 A CA 1.957 54.039 52.037 0.075 0.000 0.623 192 A CB -1.082 17.945 19.000 0.045 0.000 0.818 192 A HN 0.531 nan 8.150 nan 0.000 0.443 193 S N -1.549 114.213 115.700 0.103 0.000 2.368 193 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 193 S C 1.780 176.477 174.600 0.161 0.000 1.029 193 S CA 1.482 59.749 58.200 0.112 0.000 0.988 193 S CB -0.558 62.698 63.200 0.092 0.000 0.838 193 S HN 0.587 nan 8.310 nan 0.000 0.462 194 F N 2.289 122.267 119.950 0.047 0.000 2.091 194 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 194 F C 2.497 178.284 175.800 -0.021 0.000 1.103 194 F CA 2.396 60.413 58.000 0.029 0.000 1.228 194 F CB -0.788 38.225 39.000 0.023 0.000 0.984 194 F HN 0.292 nan 8.300 nan 0.000 0.477 195 Q N 0.703 120.589 119.800 0.144 0.000 2.061 195 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 195 Q C 2.310 178.222 176.000 -0.146 0.000 0.984 195 Q CA 2.031 57.840 55.803 0.011 0.000 0.846 195 Q CB -0.306 28.479 28.738 0.078 0.000 0.902 195 Q HN 0.416 nan 8.270 nan 0.000 0.421 196 R N -0.521 119.886 120.500 -0.155 0.000 2.092 196 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 196 R C 2.291 178.146 176.300 -0.743 0.000 1.119 196 R CA 1.023 56.904 56.100 -0.367 0.000 0.970 196 R CB -0.519 29.653 30.300 -0.213 0.000 0.864 196 R HN 0.353 nan 8.270 nan 0.000 0.440 197 A N 1.470 124.042 122.820 -0.414 0.000 1.883 197 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 197 A C 2.076 179.456 177.584 -0.340 0.000 1.186 197 A CA 1.233 53.066 52.037 -0.341 0.000 0.624 197 A CB -0.545 18.307 19.000 -0.247 0.000 0.822 197 A HN 0.231 nan 8.150 nan 0.000 0.444 198 L N 0.115 121.102 121.223 -0.393 0.000 2.083 198 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 198 L C 1.565 178.352 176.870 -0.137 0.000 1.083 198 L CA 2.430 57.094 54.840 -0.293 0.000 0.752 198 L CB -0.844 41.002 42.059 -0.355 0.000 0.899 198 L HN 0.344 nan 8.230 nan 0.000 0.433 199 D N -1.193 119.097 120.400 -0.184 0.000 2.117 199 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 199 D C 2.026 178.321 176.300 -0.007 0.000 0.987 199 D CA 1.745 55.687 54.000 -0.096 0.000 0.829 199 D CB -0.215 40.511 40.800 -0.122 0.000 0.961 199 D HN 0.589 nan 8.370 nan 0.000 0.460 200 H N 0.444 119.497 119.070 -0.028 0.000 2.321 200 H HA -0.035 4.520 4.556 -0.001 0.000 0.300 200 H C 2.379 177.688 175.328 -0.031 0.000 1.087 200 H CA 1.067 57.099 56.048 -0.027 0.000 1.319 200 H CB -0.116 29.629 29.762 -0.030 0.000 1.379 200 H HN 0.224 nan 8.280 nan 0.000 0.501 201 I N -0.839 119.772 120.570 0.068 0.000 2.614 201 I HA -0.113 4.057 4.170 -0.001 0.000 0.258 201 I C 1.589 177.732 176.117 0.043 0.000 1.189 201 I CA 1.263 62.578 61.300 0.026 0.000 1.462 201 I CB -0.270 37.715 38.000 -0.025 0.000 1.092 201 I HN 0.025 nan 8.210 nan 0.000 0.442 202 T N 1.164 115.755 114.554 0.061 0.000 2.962 202 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 202 T C 1.915 176.622 174.700 0.011 0.000 1.088 202 T CA 1.908 64.049 62.100 0.068 0.000 1.127 202 T CB -0.572 68.328 68.868 0.052 0.000 0.883 202 T HN 0.709 nan 8.240 nan 0.000 0.493 203 T N 0.532 115.097 114.554 0.020 0.000 3.051 203 T HA 0.107 4.457 4.350 -0.001 0.000 0.269 203 T C 1.701 176.403 174.700 0.004 0.000 1.127 203 T CA 0.552 62.656 62.100 0.007 0.000 1.107 203 T CB -0.534 68.345 68.868 0.018 0.000 0.898 203 T HN 0.357 nan 8.240 nan 0.000 0.517 204 L N -0.629 120.601 121.223 0.012 0.000 2.477 204 L HA 0.428 4.768 4.340 -0.001 0.000 0.220 204 L C 0.680 177.559 176.870 0.013 0.000 1.106 204 L CA -0.267 54.578 54.840 0.008 0.000 0.851 204 L CB -0.094 41.967 42.059 0.004 0.000 0.994 204 L HN 0.258 nan 8.230 nan 0.000 0.462 205 L N 1.422 122.657 121.223 0.020 0.000 2.307 205 L HA 0.320 4.660 4.340 -0.001 0.000 0.282 205 L C 0.601 177.477 176.870 0.010 0.000 1.051 205 L CA -0.404 54.455 54.840 0.031 0.000 0.804 205 L CB 1.013 43.112 42.059 0.067 0.000 1.197 205 L HN 0.169 nan 8.230 nan 0.000 0.431 206 R N 4.451 124.966 120.500 0.025 0.000 2.694 206 R HA 0.395 4.735 4.340 -0.001 0.000 0.268 206 R C -2.396 173.896 176.300 -0.013 0.000 1.061 206 R CA -1.314 54.794 56.100 0.012 0.000 1.133 206 R CB -0.536 29.786 30.300 0.037 0.000 1.020 206 R HN 0.427 nan 8.270 nan 0.000 0.475 207 P HA 0.030 nan 4.420 nan 0.000 0.264 207 P C 0.418 177.694 177.300 -0.041 0.000 1.193 207 P CA 1.283 64.348 63.100 -0.058 0.000 0.763 207 P CB 0.915 32.586 31.700 -0.049 0.000 0.810 208 G N 1.966 110.722 108.800 -0.072 0.000 2.199 208 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.254 208 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.254 208 G C 0.653 175.502 174.900 -0.085 0.000 0.982 208 G CA -0.143 44.914 45.100 -0.071 0.000 0.632 208 G HN 0.879 nan 8.290 nan 0.000 0.529 209 G N -0.669 108.116 108.800 -0.025 0.000 2.634 209 G HA2 0.520 4.480 3.960 -0.001 0.000 0.255 209 G HA3 0.520 4.480 3.960 -0.001 0.000 0.255 209 G C -0.306 174.590 174.900 -0.006 0.000 1.205 209 G CA -0.251 44.892 45.100 0.071 0.000 0.884 209 G HN 0.475 nan 8.290 nan 0.000 0.549 210 H N -0.809 118.388 119.070 0.212 0.000 2.529 210 H HA 0.435 4.990 4.556 -0.001 0.000 0.348 210 H C -0.954 174.477 175.328 0.172 0.000 1.152 210 H CA -0.540 55.661 56.048 0.255 0.000 1.202 210 H CB 2.380 32.322 29.762 0.301 0.000 1.562 210 H HN 0.304 nan 8.280 nan 0.000 0.515 211 L N 3.409 124.785 121.223 0.254 0.000 2.356 211 L HA 0.360 4.700 4.340 -0.001 0.000 0.277 211 L C -1.464 175.384 176.870 -0.036 0.000 0.996 211 L CA -0.481 54.385 54.840 0.043 0.000 0.822 211 L CB 1.107 43.085 42.059 -0.135 0.000 1.256 211 L HN 0.456 nan 8.230 nan 0.000 0.413 212 L N 6.222 127.373 121.223 -0.121 0.000 2.298 212 L HA 0.490 4.829 4.340 -0.001 0.000 0.284 212 L C -1.061 175.649 176.870 -0.266 0.000 1.013 212 L CA -0.685 53.995 54.840 -0.266 0.000 0.824 212 L CB 1.594 43.514 42.059 -0.232 0.000 1.221 212 L HN 0.513 nan 8.230 nan 0.000 0.418 213 L N 5.874 126.888 121.223 -0.347 0.000 2.319 213 L HA 0.602 4.942 4.340 -0.001 0.000 0.281 213 L C -0.507 176.229 176.870 -0.223 0.000 1.005 213 L CA -0.036 54.691 54.840 -0.188 0.000 0.828 213 L CB 1.355 43.383 42.059 -0.052 0.000 1.227 213 L HN 0.362 nan 8.230 nan 0.000 0.415 214 I N 4.050 124.431 120.570 -0.315 0.000 2.493 214 I HA 0.898 5.068 4.170 -0.001 0.000 0.298 214 I C 0.463 175.826 176.117 -1.257 0.000 0.998 214 I CA -0.625 60.321 61.300 -0.590 0.000 1.137 214 I CB 1.891 39.740 38.000 -0.252 0.000 1.310 214 I HN 0.702 nan 8.210 nan 0.000 0.445 215 G N 2.818 110.400 108.800 -2.030 0.000 2.576 215 G HA2 0.632 4.592 3.960 -0.001 0.000 0.290 215 G HA3 0.632 4.592 3.960 -0.001 0.000 0.290 215 G C -1.775 172.519 174.900 -1.010 0.000 1.442 215 G CA -0.627 43.410 45.100 -1.772 0.000 0.792 215 G HN 0.785 nan 8.290 nan 0.000 0.491 216 A N -0.314 122.426 122.820 -0.134 0.000 2.354 216 A HA 0.738 5.058 4.320 -0.001 0.000 0.269 216 A C -0.117 177.607 177.584 0.232 0.000 1.109 216 A CA -0.177 51.961 52.037 0.168 0.000 0.800 216 A CB 0.335 19.465 19.000 0.217 0.000 1.045 216 A HN 0.687 nan 8.150 nan 0.000 0.489 217 L N 1.793 123.132 121.223 0.193 0.000 2.309 217 L HA 0.388 4.727 4.340 -0.001 0.000 0.282 217 L C 0.155 177.057 176.870 0.054 0.000 1.036 217 L CA -0.453 54.481 54.840 0.157 0.000 0.806 217 L CB 1.170 43.317 42.059 0.147 0.000 1.220 217 L HN 0.833 nan 8.230 nan 0.000 0.429 218 E N 0.871 121.083 120.200 0.021 0.000 2.440 218 E HA -0.255 4.095 4.350 -0.001 0.000 0.246 218 E C -0.182 176.408 176.600 -0.017 0.000 1.165 218 E CA 0.817 57.213 56.400 -0.007 0.000 0.726 218 E CB -1.105 28.584 29.700 -0.018 0.000 1.271 218 E HN 0.684 nan 8.360 nan 0.000 0.397 219 E N 0.120 120.319 120.200 -0.002 0.000 2.175 219 E HA 0.344 4.694 4.350 -0.001 0.000 0.278 219 E C 0.880 177.488 176.600 0.014 0.000 0.969 219 E CA 0.438 56.818 56.400 -0.034 0.000 0.796 219 E CB 0.780 30.473 29.700 -0.013 0.000 1.104 219 E HN 0.126 nan 8.360 nan 0.000 0.395 220 S N 4.561 120.256 115.700 -0.008 0.000 2.524 220 S HA 0.177 4.647 4.470 -0.001 0.000 0.222 220 S C 0.078 174.833 174.600 0.258 0.000 1.040 220 S CA -0.703 57.573 58.200 0.126 0.000 0.915 220 S CB 0.109 63.413 63.200 0.174 0.000 0.831 220 S HN 0.618 nan 8.310 nan 0.000 0.492 221 W N 0.432 121.810 121.300 0.131 0.000 3.137 221 W HA 0.700 5.360 4.660 -0.000 0.000 0.324 221 W C -1.885 174.777 176.519 0.240 0.000 1.253 221 W CA -1.663 55.763 57.345 0.136 0.000 1.183 221 W CB 0.378 29.869 29.460 0.052 0.000 1.424 221 W HN 0.187 nan 8.180 nan 0.000 0.566 222 Y N 0.088 120.617 120.300 0.382 0.000 2.609 222 Y HA 0.765 5.315 4.550 -0.000 0.000 0.336 222 Y C -1.766 174.350 175.900 0.359 0.000 1.129 222 Y CA -1.739 56.533 58.100 0.285 0.000 1.040 222 Y CB 1.302 39.830 38.460 0.112 0.000 1.310 222 Y HN 0.387 nan 8.280 nan 0.000 0.460 223 L N 2.810 124.228 121.223 0.325 0.000 2.331 223 L HA 0.885 5.224 4.340 -0.001 0.000 0.275 223 L C -0.289 176.639 176.870 0.096 0.000 1.022 223 L CA -1.274 53.636 54.840 0.118 0.000 0.812 223 L CB 1.993 44.153 42.059 0.168 0.000 1.257 223 L HN 0.950 nan 8.230 nan 0.000 0.435 224 A N 2.113 124.898 122.820 -0.057 0.000 3.370 224 A HA 0.653 4.972 4.320 -0.001 0.000 0.295 224 A C 0.365 177.855 177.584 -0.156 0.000 1.030 224 A CA 0.169 52.131 52.037 -0.124 0.000 0.883 224 A CB 0.318 19.075 19.000 -0.406 0.000 1.191 224 A HN 1.038 nan 8.150 nan 0.000 0.507 225 G N 0.881 109.637 108.800 -0.073 0.000 2.596 225 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.258 225 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.258 225 G C 0.763 175.635 174.900 -0.046 0.000 1.207 225 G CA 0.372 45.439 45.100 -0.056 0.000 0.954 225 G HN 0.408 nan 8.290 nan 0.000 0.551 226 E N 1.293 121.467 120.200 -0.043 0.000 2.112 226 E HA 0.272 4.622 4.350 -0.001 0.000 0.190 226 E C 1.848 178.415 176.600 -0.055 0.000 0.979 226 E CA 0.946 57.323 56.400 -0.039 0.000 0.814 226 E CB -0.496 29.191 29.700 -0.022 0.000 0.762 226 E HN 1.133 nan 8.360 nan 0.000 0.460 227 A N 2.262 125.042 122.820 -0.066 0.000 2.522 227 A HA 0.130 4.450 4.320 -0.001 0.000 0.256 227 A C 0.344 177.844 177.584 -0.139 0.000 1.086 227 A CA 0.104 52.084 52.037 -0.094 0.000 0.763 227 A CB -0.239 18.711 19.000 -0.083 0.000 1.024 227 A HN 0.048 nan 8.150 nan 0.000 0.502 228 R N 2.639 123.055 120.500 -0.139 0.000 2.338 228 R HA 0.607 4.947 4.340 -0.001 0.000 0.317 228 R C -1.515 174.673 176.300 -0.186 0.000 0.968 228 R CA -0.468 55.544 56.100 -0.146 0.000 0.849 228 R CB 0.517 30.739 30.300 -0.129 0.000 1.128 228 R HN 0.616 nan 8.270 nan 0.000 0.448 229 L N 2.741 123.805 121.223 -0.265 0.000 2.346 229 L HA 0.463 4.802 4.340 -0.001 0.000 0.274 229 L C -0.112 176.742 176.870 -0.026 0.000 1.007 229 L CA -0.613 54.055 54.840 -0.287 0.000 0.818 229 L CB 2.277 43.947 42.059 -0.648 0.000 1.284 229 L HN 0.586 nan 8.230 nan 0.000 0.424 230 T N 2.138 116.715 114.554 0.038 0.000 2.767 230 T HA 0.575 4.925 4.350 -0.001 0.000 0.288 230 T C -0.263 174.553 174.700 0.194 0.000 0.963 230 T CA -0.348 61.836 62.100 0.140 0.000 1.019 230 T CB 1.037 69.964 68.868 0.098 0.000 0.923 230 T HN 0.248 nan 8.240 nan 0.000 0.468 231 V N 3.930 123.984 119.914 0.234 0.000 2.555 231 V HA 0.416 4.535 4.120 -0.001 0.000 0.302 231 V C 0.263 176.457 176.094 0.166 0.000 1.038 231 V CA -1.020 61.425 62.300 0.241 0.000 0.887 231 V CB 1.938 33.925 31.823 0.273 0.000 0.991 231 V HN 0.677 nan 8.190 nan 0.000 0.434 232 V N 7.539 127.541 119.914 0.146 0.000 2.479 232 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 232 V C -1.974 174.142 176.094 0.037 0.000 1.031 232 V CA -1.350 60.998 62.300 0.081 0.000 1.038 232 V CB 1.379 33.242 31.823 0.066 0.000 0.981 232 V HN 0.842 nan 8.190 nan 0.000 0.478 233 P HA 0.260 nan 4.420 nan 0.000 0.281 233 P C -0.651 176.608 177.300 -0.070 0.000 1.286 233 P CA 0.125 63.221 63.100 -0.007 0.000 0.772 233 P CB 1.164 32.868 31.700 0.005 0.000 0.862 234 V N 1.369 121.219 119.914 -0.106 0.000 2.919 234 V HA 0.840 4.960 4.120 -0.001 0.000 0.316 234 V C 0.124 176.133 176.094 -0.142 0.000 1.077 234 V CA -0.927 61.251 62.300 -0.204 0.000 0.977 234 V CB 1.672 33.234 31.823 -0.435 0.000 1.039 234 V HN 0.606 nan 8.190 nan 0.000 0.441 235 S N 0.731 116.331 115.700 -0.167 0.000 2.718 235 S HA 0.439 4.909 4.470 -0.001 0.000 0.300 235 S C 0.858 175.350 174.600 -0.181 0.000 1.117 235 S CA 0.211 58.337 58.200 -0.122 0.000 1.002 235 S CB 1.579 64.724 63.200 -0.091 0.000 1.092 235 S HN 1.041 nan 8.310 nan 0.000 0.542 236 E N 0.474 120.601 120.200 -0.121 0.000 2.070 236 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 236 E C 1.318 177.828 176.600 -0.150 0.000 1.004 236 E CA 1.592 57.908 56.400 -0.139 0.000 0.805 236 E CB -0.132 29.545 29.700 -0.037 0.000 0.744 236 E HN 0.686 nan 8.360 nan 0.000 0.451 237 E N 0.549 120.686 120.200 -0.104 0.000 2.150 237 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 237 E C 1.909 178.446 176.600 -0.105 0.000 0.985 237 E CA 0.927 57.275 56.400 -0.086 0.000 0.814 237 E CB -0.134 29.531 29.700 -0.058 0.000 0.752 237 E HN 0.467 nan 8.360 nan 0.000 0.466 238 E N 0.243 120.360 120.200 -0.139 0.000 2.150 238 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 238 E C 2.097 178.586 176.600 -0.185 0.000 0.985 238 E CA 0.681 56.987 56.400 -0.155 0.000 0.814 238 E CB 0.169 29.752 29.700 -0.195 0.000 0.752 238 E HN 0.016 nan 8.360 nan 0.000 0.466 239 V N 0.989 120.737 119.914 -0.277 0.000 2.379 239 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 239 V C 2.378 178.374 176.094 -0.164 0.000 1.044 239 V CA 1.540 63.658 62.300 -0.302 0.000 1.036 239 V CB -0.392 31.015 31.823 -0.695 0.000 0.664 239 V HN 0.187 nan 8.190 nan 0.000 0.453 240 R N 0.112 120.524 120.500 -0.146 0.000 2.073 240 R HA -0.241 4.098 4.340 -0.001 0.000 0.234 240 R C 2.364 178.637 176.300 -0.045 0.000 1.134 240 R CA 2.132 58.181 56.100 -0.085 0.000 0.952 240 R CB -0.205 30.055 30.300 -0.067 0.000 0.850 240 R HN 0.519 nan 8.270 nan 0.000 0.433 241 E N 0.390 120.566 120.200 -0.041 0.000 2.085 241 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 241 E C 1.669 178.278 176.600 0.015 0.000 0.994 241 E CA 1.814 58.205 56.400 -0.015 0.000 0.801 241 E CB -0.264 29.424 29.700 -0.020 0.000 0.743 241 E HN 0.430 nan 8.360 nan 0.000 0.453 242 A N 0.319 123.162 122.820 0.038 0.000 1.908 242 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 242 A C 2.341 179.967 177.584 0.070 0.000 1.181 242 A CA 1.543 53.634 52.037 0.089 0.000 0.627 242 A CB -0.771 18.370 19.000 0.235 0.000 0.818 242 A HN 0.347 nan 8.150 nan 0.000 0.445 243 L N -0.700 120.546 121.223 0.038 0.000 2.017 243 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 243 L C 2.550 179.515 176.870 0.158 0.000 1.073 243 L CA 1.117 55.991 54.840 0.057 0.000 0.745 243 L CB -0.514 41.501 42.059 -0.072 0.000 0.894 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 V N -0.357 119.600 119.914 0.072 0.000 2.343 244 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 244 V C 2.580 178.701 176.094 0.045 0.000 1.051 244 V CA 1.757 64.088 62.300 0.051 0.000 1.036 244 V CB -0.584 31.248 31.823 0.016 0.000 0.654 244 V HN 0.363 nan 8.190 nan 0.000 0.451 245 R N -0.053 120.473 120.500 0.043 0.000 2.193 245 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 245 R C 2.137 178.454 176.300 0.028 0.000 1.110 245 R CA 1.241 57.358 56.100 0.028 0.000 0.988 245 R CB -0.217 30.100 30.300 0.029 0.000 0.871 245 R HN 0.445 nan 8.270 nan 0.000 0.458 246 S N -1.552 114.190 115.700 0.070 0.000 2.556 246 S HA 0.223 4.693 4.470 -0.001 0.000 0.216 246 S C 0.662 175.214 174.600 -0.079 0.000 0.970 246 S CA 0.502 58.732 58.200 0.051 0.000 0.912 246 S CB 1.300 64.612 63.200 0.187 0.000 0.790 246 S HN 0.604 nan 8.310 nan 0.000 0.504 247 G N 0.809 109.566 108.800 -0.071 0.000 2.141 247 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.195 247 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.195 247 G C -0.376 174.353 174.900 -0.285 0.000 1.012 247 G CA -0.557 44.435 45.100 -0.180 0.000 0.696 247 G HN 0.438 nan 8.290 nan 0.000 0.508 248 Y N -0.073 120.192 120.300 -0.057 0.000 2.420 248 Y HA 0.626 5.176 4.550 -0.001 0.000 0.334 248 Y C 0.657 176.509 175.900 -0.079 0.000 1.094 248 Y CA -0.797 57.260 58.100 -0.071 0.000 1.126 248 Y CB 1.462 39.882 38.460 -0.067 0.000 1.217 248 Y HN 0.110 nan 8.280 nan 0.000 0.462 249 K N 2.040 122.478 120.400 0.065 0.000 2.211 249 K HA 0.513 4.833 4.320 -0.001 0.000 0.275 249 K C -1.415 175.157 176.600 -0.047 0.000 1.024 249 K CA -0.505 55.773 56.287 -0.014 0.000 0.887 249 K CB 0.783 33.244 32.500 -0.065 0.000 1.084 249 K HN 0.520 nan 8.250 nan 0.000 0.463 250 V N 6.540 126.414 119.914 -0.066 0.000 2.427 250 V HA 0.140 4.260 4.120 -0.001 0.000 0.268 250 V C 1.189 177.174 176.094 -0.181 0.000 1.046 250 V CA -0.369 61.866 62.300 -0.108 0.000 0.970 250 V CB 0.924 32.706 31.823 -0.070 0.000 1.001 250 V HN 0.817 nan 8.190 nan 0.000 0.476 251 R N 2.329 122.634 120.500 -0.326 0.000 2.189 251 R HA 0.227 4.567 4.340 -0.001 0.000 0.203 251 R C -0.074 176.062 176.300 -0.274 0.000 1.012 251 R CA 0.309 56.109 56.100 -0.501 0.000 1.015 251 R CB 0.244 29.782 30.300 -1.270 0.000 0.938 251 R HN 0.782 nan 8.270 nan 0.000 0.472 252 D N -0.665 119.678 120.400 -0.095 0.000 2.836 252 D HA 0.278 4.918 4.640 -0.001 0.000 0.215 252 D C -2.085 174.301 176.300 0.143 0.000 1.255 252 D CA -0.487 53.578 54.000 0.109 0.000 0.822 252 D CB 1.282 42.282 40.800 0.332 0.000 1.656 252 D HN -0.188 nan 8.370 nan 0.000 0.511 253 L N 3.538 124.860 121.223 0.166 0.000 2.555 253 L HA 0.542 4.881 4.340 -0.001 0.000 0.264 253 L C -1.308 175.722 176.870 0.267 0.000 0.972 253 L CA -0.229 54.726 54.840 0.191 0.000 0.876 253 L CB 1.184 43.295 42.059 0.087 0.000 1.216 253 L HN 0.467 nan 8.230 nan 0.000 0.415 254 R N 2.706 123.457 120.500 0.417 0.000 2.732 254 R HA 0.839 5.178 4.340 -0.001 0.000 0.278 254 R C -0.806 175.836 176.300 0.570 0.000 0.976 254 R CA -0.869 55.519 56.100 0.480 0.000 0.963 254 R CB 1.950 32.580 30.300 0.549 0.000 1.150 254 R HN 0.485 nan 8.270 nan 0.000 0.478 255 T N 1.750 116.561 114.554 0.428 0.000 2.812 255 T HA 0.237 4.587 4.350 -0.001 0.000 0.282 255 T C -1.495 173.219 174.700 0.023 0.000 0.990 255 T CA -0.542 61.702 62.100 0.239 0.000 0.960 255 T CB 0.785 69.728 68.868 0.124 0.000 0.948 255 T HN 0.435 nan 8.240 nan 0.000 0.438 256 Y N 4.062 124.048 120.300 -0.524 0.000 2.331 256 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 256 Y C -0.591 175.047 175.900 -0.436 0.000 0.976 256 Y CA -1.244 56.353 58.100 -0.839 0.000 1.137 256 Y CB 0.473 37.816 38.460 -1.861 0.000 1.172 256 Y HN 0.581 nan 8.280 nan 0.000 0.478 257 I N 7.825 127.936 120.570 -0.764 0.000 2.337 257 I HA 0.098 4.268 4.170 -0.001 0.000 0.291 257 I C 0.049 175.702 176.117 -0.773 0.000 1.046 257 I CA -0.441 60.523 61.300 -0.560 0.000 1.324 257 I CB 0.766 38.550 38.000 -0.360 0.000 1.409 257 I HN 0.657 nan 8.210 nan 0.000 0.494 258 M N 10.433 129.774 119.600 -0.432 0.000 2.303 258 M HA 0.176 4.656 4.480 -0.001 0.000 0.350 258 M C -2.246 173.892 176.300 -0.269 0.000 1.518 258 M CA -1.167 53.963 55.300 -0.283 0.000 1.070 258 M CB -0.153 32.371 32.600 -0.126 0.000 1.910 258 M HN 0.197 nan 8.290 nan 0.000 0.458 259 P HA 0.197 nan 4.420 nan 0.000 0.272 259 P C -0.276 176.930 177.300 -0.158 0.000 1.223 259 P CA -0.155 62.844 63.100 -0.168 0.000 0.784 259 P CB 0.523 32.165 31.700 -0.098 0.000 0.923 260 A N 2.510 125.293 122.820 -0.063 0.000 1.940 260 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 260 A C 1.912 179.472 177.584 -0.040 0.000 1.176 260 A CA 1.745 53.755 52.037 -0.044 0.000 0.631 260 A CB -1.723 17.276 19.000 -0.003 0.000 0.814 260 A HN 0.823 nan 8.150 nan 0.000 0.446 261 H N -0.832 118.216 119.070 -0.036 0.000 2.545 261 H HA 0.098 4.653 4.556 -0.001 0.000 0.282 261 H C 1.334 176.642 175.328 -0.034 0.000 1.020 261 H CA 1.263 57.293 56.048 -0.030 0.000 1.243 261 H CB -0.332 29.415 29.762 -0.026 0.000 1.377 261 H HN 0.463 nan 8.280 nan 0.000 0.581 262 L N 0.276 121.176 121.223 -0.538 0.000 2.616 262 L HA 0.101 4.441 4.340 -0.001 0.000 0.229 262 L C 0.604 177.345 176.870 -0.216 0.000 1.110 262 L CA -0.039 54.563 54.840 -0.397 0.000 0.884 262 L CB 0.267 42.069 42.059 -0.429 0.000 1.115 262 L HN 0.094 nan 8.230 nan 0.000 0.481 263 Q N 1.273 120.973 119.800 -0.168 0.000 2.423 263 Q HA 0.070 4.410 4.340 -0.001 0.000 0.235 263 Q C 0.758 176.712 176.000 -0.076 0.000 1.100 263 Q CA 0.073 55.804 55.803 -0.120 0.000 0.908 263 Q CB 0.635 29.312 28.738 -0.103 0.000 1.312 263 Q HN 0.228 nan 8.270 nan 0.000 0.497 264 T N -0.181 114.329 114.554 -0.073 0.000 3.044 264 T HA 0.370 4.720 4.350 -0.001 0.000 0.260 264 T C 1.138 175.846 174.700 0.013 0.000 1.019 264 T CA 0.106 62.185 62.100 -0.034 0.000 0.921 264 T CB 0.319 69.156 68.868 -0.051 0.000 1.053 264 T HN 0.798 nan 8.240 nan 0.000 0.533 265 G N 1.357 110.179 108.800 0.036 0.000 2.157 265 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.248 265 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.248 265 G C 0.880 175.918 174.900 0.229 0.000 0.979 265 G CA 0.498 45.692 45.100 0.156 0.000 0.650 265 G HN 1.272 nan 8.290 nan 0.000 0.529 266 V N -1.939 118.033 119.914 0.097 0.000 3.235 266 V HA 0.478 4.597 4.120 -0.001 0.000 0.259 266 V C 0.598 176.748 176.094 0.092 0.000 1.133 266 V CA 1.563 63.944 62.300 0.136 0.000 1.128 266 V CB -0.294 31.547 31.823 0.030 0.000 0.757 266 V HN 0.806 nan 8.190 nan 0.000 0.469 267 D N -0.555 119.669 120.400 -0.293 0.000 2.851 267 D HA 0.246 4.886 4.640 -0.001 0.000 0.339 267 D C -0.789 174.835 176.300 -1.127 0.000 1.347 267 D CA 0.199 53.646 54.000 -0.921 0.000 0.888 267 D CB 0.109 40.686 40.800 -0.372 0.000 1.431 267 D HN 0.134 nan 8.370 nan 0.000 0.509 268 D N -0.226 119.504 120.400 -1.116 0.000 2.696 268 D HA 0.163 4.803 4.640 -0.001 0.000 0.269 268 D C -0.155 175.948 176.300 -0.329 0.000 1.319 268 D CA -0.448 53.184 54.000 -0.613 0.000 0.826 268 D CB -0.117 40.357 40.800 -0.544 0.000 1.086 268 D HN 0.251 nan 8.370 nan 0.000 0.481 269 V N 1.222 120.967 119.914 -0.281 0.000 2.694 269 V HA -0.016 4.103 4.120 -0.001 0.000 0.306 269 V C 0.905 176.929 176.094 -0.116 0.000 1.054 269 V CA 0.455 62.665 62.300 -0.150 0.000 1.161 269 V CB 0.997 32.750 31.823 -0.115 0.000 0.916 269 V HN 0.088 nan 8.190 nan 0.000 0.490 270 K N 4.738 125.093 120.400 -0.075 0.000 2.348 270 K HA 0.393 4.713 4.320 -0.001 0.000 0.194 270 K C 0.483 177.037 176.600 -0.077 0.000 1.052 270 K CA 0.937 57.179 56.287 -0.075 0.000 1.004 270 K CB 0.871 33.337 32.500 -0.058 0.000 0.873 270 K HN 0.881 nan 8.250 nan 0.000 0.523 271 G N -0.201 108.578 108.800 -0.035 0.000 2.488 271 G HA2 0.433 4.393 3.960 -0.001 0.000 0.301 271 G HA3 0.433 4.393 3.960 -0.001 0.000 0.301 271 G C -1.759 173.178 174.900 0.061 0.000 1.339 271 G CA -0.578 44.506 45.100 -0.026 0.000 0.803 271 G HN -0.165 nan 8.290 nan 0.000 0.482 272 V N 0.296 120.245 119.914 0.058 0.000 2.789 272 V HA 0.750 4.869 4.120 -0.001 0.000 0.311 272 V C -0.845 175.339 176.094 0.149 0.000 1.073 272 V CA -0.712 61.639 62.300 0.085 0.000 0.921 272 V CB 1.482 33.380 31.823 0.125 0.000 1.009 272 V HN 0.974 nan 8.190 nan 0.000 0.426 273 F N 2.747 122.811 119.950 0.190 0.000 2.522 273 F HA 0.881 5.407 4.527 -0.001 0.000 0.324 273 F C -1.260 174.779 175.800 0.397 0.000 1.077 273 F CA -1.633 56.534 58.000 0.278 0.000 0.944 273 F CB 1.513 40.582 39.000 0.116 0.000 1.175 273 F HN 0.397 nan 8.300 nan 0.000 0.468 274 F N 2.603 122.860 119.950 0.512 0.000 2.518 274 F HA 0.817 5.344 4.527 -0.001 0.000 0.323 274 F C -1.268 174.701 175.800 0.282 0.000 1.129 274 F CA -0.947 57.205 58.000 0.253 0.000 0.920 274 F CB 1.429 40.438 39.000 0.015 0.000 1.160 274 F HN 0.943 nan 8.300 nan 0.000 0.440 275 A N 5.527 128.090 122.820 -0.428 0.000 2.330 275 A HA 0.563 4.882 4.320 -0.001 0.000 0.313 275 A C -2.286 174.990 177.584 -0.513 0.000 1.124 275 A CA -0.464 51.399 52.037 -0.291 0.000 0.774 275 A CB 0.586 19.534 19.000 -0.086 0.000 1.198 275 A HN 0.828 nan 8.150 nan 0.000 0.465 276 W N 3.480 124.528 121.300 -0.420 0.000 2.294 276 W HA 0.683 5.343 4.660 -0.001 0.000 0.314 276 W C -0.567 175.880 176.519 -0.120 0.000 1.044 276 W CA -1.274 55.916 57.345 -0.258 0.000 1.284 276 W CB 0.883 30.304 29.460 -0.066 0.000 1.231 276 W HN 0.937 nan 8.180 nan 0.000 0.419 277 A N 5.356 128.258 122.820 0.136 0.000 2.386 277 A HA 0.638 4.958 4.320 -0.001 0.000 0.311 277 A C -1.350 176.318 177.584 0.140 0.000 1.068 277 A CA -0.759 51.257 52.037 -0.035 0.000 0.743 277 A CB 1.832 20.677 19.000 -0.258 0.000 1.258 277 A HN 0.620 nan 8.150 nan 0.000 0.429 278 Q N 1.334 121.176 119.800 0.070 0.000 2.333 278 Q HA 0.355 4.694 4.340 -0.001 0.000 0.265 278 Q C -0.529 175.510 176.000 0.066 0.000 0.989 278 Q CA -0.594 55.191 55.803 -0.030 0.000 0.842 278 Q CB 1.159 29.738 28.738 -0.264 0.000 1.262 278 Q HN 0.702 nan 8.270 nan 0.000 0.451 279 K N 3.156 123.552 120.400 -0.007 0.000 2.412 279 K HA 0.111 4.431 4.320 -0.001 0.000 0.284 279 K C -0.761 175.709 176.600 -0.217 0.000 1.046 279 K CA -0.278 55.820 56.287 -0.315 0.000 0.999 279 K CB 0.566 32.854 32.500 -0.353 0.000 0.941 279 K HN 0.422 nan 8.250 nan 0.000 0.474 280 V N 4.025 123.807 119.914 -0.221 0.000 2.655 280 V HA 0.382 4.501 4.120 -0.001 0.000 0.300 280 V C 0.904 176.923 176.094 -0.124 0.000 1.044 280 V CA 1.256 63.472 62.300 -0.141 0.000 1.095 280 V CB 0.545 32.297 31.823 -0.118 0.000 0.952 280 V HN 1.107 nan 8.190 nan 0.000 0.485 281 G N 0.000 108.749 108.800 -0.086 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925