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 2g18_1_I DATA FIRST_RESID 8 DATA SEQUENCE SLREQQHPLI RQLADCIEEV WHQHLDLSPY HLPAELGYVE GRLEGEKLTI DATA SEQUENCE ENRCYQTPQF RKMHLELAKV GNMLDILHCV MFPRPEYDLP MFGCDLVGGR DATA SEQUENCE GQISAAIADL SPVHLDRTLP ESYNSALTSL NTLNFSQPRE LPEWGNIFSD DATA SEQUENCE FCIFVRPSSP EEEAMFLGRV REFLQVHCQG AIAASPVSAE QKQQILAGQH DATA SEQUENCE NYCSKQQQND KTRRVLEKAF GVDWAENYMT TVLFDLPE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.663 174.600 0.105 0.000 1.055 8 S CA 0.000 58.255 58.200 0.091 0.000 1.107 8 S CB 0.000 63.253 63.200 0.088 0.000 0.593 9 L N 4.962 126.273 121.223 0.146 0.000 2.189 9 L HA 0.008 4.349 4.340 0.001 0.000 0.214 9 L C 2.606 179.537 176.870 0.101 0.000 1.097 9 L CA 2.628 57.550 54.840 0.138 0.000 0.764 9 L CB -0.568 41.588 42.059 0.162 0.000 0.900 9 L HN 0.824 nan 8.230 nan 0.000 0.436 10 R N -1.322 119.235 120.500 0.095 0.000 2.241 10 R HA -0.131 4.209 4.340 0.001 0.000 0.224 10 R C 1.515 177.852 176.300 0.061 0.000 1.101 10 R CA 1.167 57.314 56.100 0.078 0.000 0.995 10 R CB -0.641 29.703 30.300 0.074 0.000 0.870 10 R HN 0.348 nan 8.270 nan 0.000 0.463 11 E N 1.712 121.946 120.200 0.056 0.000 2.106 11 E HA -0.168 4.183 4.350 0.001 0.000 0.192 11 E C 1.694 178.317 176.600 0.038 0.000 0.984 11 E CA 1.254 57.678 56.400 0.040 0.000 0.806 11 E CB -0.107 29.615 29.700 0.037 0.000 0.750 11 E HN 0.633 nan 8.360 nan 0.000 0.458 12 Q N 0.249 120.079 119.800 0.049 0.000 2.444 12 Q HA 0.045 4.385 4.340 0.001 0.000 0.206 12 Q C 0.491 176.518 176.000 0.046 0.000 0.948 12 Q CA 0.201 56.030 55.803 0.044 0.000 0.946 12 Q CB 0.322 29.090 28.738 0.051 0.000 1.027 12 Q HN 0.273 nan 8.270 nan 0.000 0.513 13 Q N -0.396 119.437 119.800 0.056 0.000 2.195 13 Q HA 0.200 4.540 4.340 0.001 0.000 0.250 13 Q C -0.714 175.336 176.000 0.082 0.000 0.988 13 Q CA -0.831 55.019 55.803 0.078 0.000 0.911 13 Q CB 0.977 29.770 28.738 0.093 0.000 1.258 13 Q HN 0.200 nan 8.270 nan 0.000 0.475 14 H N 1.172 120.257 119.070 0.024 0.000 3.173 14 H HA -0.088 4.468 4.556 0.001 0.000 0.311 14 H C -1.774 173.569 175.328 0.024 0.000 0.972 14 H CA -0.384 55.676 56.048 0.020 0.000 1.384 14 H CB 0.748 30.519 29.762 0.016 0.000 1.349 14 H HN 0.336 nan 8.280 nan 0.000 0.582 15 P HA -0.189 nan 4.420 nan 0.000 0.218 15 P C 1.434 178.791 177.300 0.094 0.000 1.148 15 P CA 0.872 63.923 63.100 -0.082 0.000 0.822 15 P CB 0.158 31.749 31.700 -0.180 0.000 0.784 16 L N -1.204 120.214 121.223 0.326 0.000 2.156 16 L HA -0.042 4.299 4.340 0.001 0.000 0.208 16 L C 2.085 179.072 176.870 0.194 0.000 1.095 16 L CA 1.481 56.481 54.840 0.268 0.000 0.770 16 L CB -0.883 41.342 42.059 0.277 0.000 0.914 16 L HN -0.139 nan 8.230 nan 0.000 0.439 17 I N -0.503 120.191 120.570 0.206 0.000 2.179 17 I HA -0.303 3.868 4.170 0.001 0.000 0.242 17 I C 2.712 178.889 176.117 0.100 0.000 1.088 17 I CA 1.509 62.887 61.300 0.131 0.000 1.357 17 I CB -0.325 37.750 38.000 0.124 0.000 1.051 17 I HN 0.314 nan 8.210 nan 0.000 0.409 18 R N 1.077 121.633 120.500 0.093 0.000 2.083 18 R HA -0.246 4.094 4.340 0.001 0.000 0.237 18 R C 2.267 178.594 176.300 0.045 0.000 1.137 18 R CA 1.887 58.023 56.100 0.059 0.000 0.951 18 R CB -0.288 30.038 30.300 0.043 0.000 0.851 18 R HN 0.364 nan 8.270 nan 0.000 0.434 19 Q N -0.168 119.664 119.800 0.053 0.000 2.084 19 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 19 Q C 2.102 178.119 176.000 0.029 0.000 0.978 19 Q CA 1.484 57.309 55.803 0.038 0.000 0.844 19 Q CB -0.112 28.657 28.738 0.053 0.000 0.898 19 Q HN 0.290 nan 8.270 nan 0.000 0.426 20 L N 0.367 121.623 121.223 0.055 0.000 2.056 20 L HA -0.076 4.264 4.340 0.001 0.000 0.207 20 L C 2.068 178.930 176.870 -0.014 0.000 1.078 20 L CA 1.973 56.838 54.840 0.041 0.000 0.749 20 L CB -0.848 41.276 42.059 0.109 0.000 0.901 20 L HN 0.123 nan 8.230 nan 0.000 0.433 21 A N -0.802 122.019 122.820 0.001 0.000 1.877 21 A HA -0.211 4.109 4.320 0.001 0.000 0.216 21 A C 2.013 179.559 177.584 -0.064 0.000 1.186 21 A CA 1.865 53.886 52.037 -0.027 0.000 0.620 21 A CB -0.831 18.183 19.000 0.025 0.000 0.822 21 A HN 0.485 nan 8.150 nan 0.000 0.443 22 D N -0.781 119.597 120.400 -0.036 0.000 2.117 22 D HA -0.139 4.501 4.640 0.001 0.000 0.197 22 D C 2.014 178.260 176.300 -0.089 0.000 0.987 22 D CA 1.350 55.321 54.000 -0.049 0.000 0.829 22 D CB -0.745 40.038 40.800 -0.028 0.000 0.961 22 D HN 0.477 nan 8.370 nan 0.000 0.460 23 C N 0.351 119.597 119.300 -0.089 0.000 2.453 23 C HA -0.061 4.399 4.460 0.001 0.000 0.277 23 C C 2.755 177.621 174.990 -0.206 0.000 1.262 23 C CA 0.211 59.163 59.018 -0.111 0.000 1.718 23 C CB -1.227 26.467 27.740 -0.076 0.000 2.031 23 C HN 0.250 nan 8.230 nan 0.000 0.480 24 I N 0.827 121.217 120.570 -0.300 0.000 2.163 24 I HA -0.206 3.964 4.170 0.001 0.000 0.243 24 I C 2.699 178.309 176.117 -0.846 0.000 1.085 24 I CA 2.096 63.017 61.300 -0.632 0.000 1.347 24 I CB -0.611 36.977 38.000 -0.688 0.000 1.044 24 I HN 0.481 nan 8.210 nan 0.000 0.408 25 E N 0.249 120.156 120.200 -0.488 0.000 2.106 25 E HA -0.269 4.081 4.350 0.001 0.000 0.192 25 E C 2.074 178.692 176.600 0.030 0.000 0.984 25 E CA 1.113 57.416 56.400 -0.162 0.000 0.806 25 E CB -0.096 29.625 29.700 0.034 0.000 0.750 25 E HN 0.495 nan 8.360 nan 0.000 0.458 26 E N 0.835 120.983 120.200 -0.087 0.000 2.051 26 E HA -0.179 4.171 4.350 0.001 0.000 0.192 26 E C 2.109 178.697 176.600 -0.019 0.000 0.991 26 E CA 1.277 57.641 56.400 -0.061 0.000 0.799 26 E CB 0.157 29.807 29.700 -0.084 0.000 0.748 26 E HN 0.040 nan 8.360 nan 0.000 0.449 27 V N 0.403 120.281 119.914 -0.059 0.000 2.358 27 V HA -0.223 3.897 4.120 0.001 0.000 0.246 27 V C 2.126 178.306 176.094 0.143 0.000 1.047 27 V CA 1.646 63.965 62.300 0.031 0.000 1.035 27 V CB -0.771 31.052 31.823 0.001 0.000 0.658 27 V HN 0.439 nan 8.190 nan 0.000 0.452 28 W N 0.284 121.539 121.300 -0.075 0.000 2.335 28 W HA -0.137 4.523 4.660 0.001 0.000 0.311 28 W C 2.699 179.093 176.519 -0.209 0.000 1.213 28 W CA 1.408 58.646 57.345 -0.178 0.000 1.274 28 W CB -1.401 27.890 29.460 -0.282 0.000 1.148 28 W HN 0.390 nan 8.180 nan 0.000 0.498 29 H N -0.717 118.370 119.070 0.029 0.000 2.423 29 H HA -0.119 4.438 4.556 0.001 0.000 0.297 29 H C 2.027 177.282 175.328 -0.122 0.000 1.075 29 H CA 1.723 57.731 56.048 -0.066 0.000 1.342 29 H CB -0.179 29.541 29.762 -0.069 0.000 1.395 29 H HN 0.291 nan 8.280 nan 0.000 0.530 30 Q N -0.379 119.369 119.800 -0.087 0.000 2.083 30 Q HA -0.097 4.243 4.340 0.001 0.000 0.198 30 Q C 1.348 177.046 176.000 -0.504 0.000 0.969 30 Q CA 1.062 56.636 55.803 -0.381 0.000 0.838 30 Q CB 0.395 28.723 28.738 -0.683 0.000 0.900 30 Q HN 0.567 nan 8.270 nan 0.000 0.436 31 H N -1.912 117.171 119.070 0.022 0.000 2.874 31 H HA 0.290 4.847 4.556 0.001 0.000 0.264 31 H C 0.007 175.323 175.328 -0.020 0.000 1.007 31 H CA 0.180 56.228 56.048 -0.001 0.000 1.207 31 H CB 0.913 30.674 29.762 -0.001 0.000 1.487 31 H HN 0.136 nan 8.280 nan 0.000 0.505 32 L N 0.374 121.613 121.223 0.026 0.000 2.279 32 L HA 0.309 4.649 4.340 0.001 0.000 0.262 32 L C -0.272 176.553 176.870 -0.074 0.000 1.019 32 L CA -1.047 53.777 54.840 -0.026 0.000 0.823 32 L CB 1.953 43.968 42.059 -0.073 0.000 1.358 32 L HN -0.167 nan 8.230 nan 0.000 0.432 33 D N 1.726 122.083 120.400 -0.071 0.000 2.467 33 D HA 0.374 5.015 4.640 0.001 0.000 0.220 33 D C -0.782 175.465 176.300 -0.088 0.000 1.103 33 D CA -0.171 53.787 54.000 -0.070 0.000 0.886 33 D CB 0.394 41.170 40.800 -0.040 0.000 1.025 33 D HN 0.244 nan 8.370 nan 0.000 0.514 34 L N 2.267 123.406 121.223 -0.140 0.000 2.326 34 L HA 0.430 4.771 4.340 0.001 0.000 0.278 34 L C 0.396 177.253 176.870 -0.021 0.000 1.092 34 L CA -0.413 54.334 54.840 -0.155 0.000 0.810 34 L CB 1.316 43.138 42.059 -0.396 0.000 1.153 34 L HN 0.240 nan 8.230 nan 0.000 0.439 35 S N 2.670 118.399 115.700 0.047 0.000 2.599 35 S HA 0.587 5.058 4.470 0.001 0.000 0.294 35 S C -2.564 172.105 174.600 0.115 0.000 1.094 35 S CA -1.228 57.014 58.200 0.070 0.000 0.931 35 S CB 2.171 65.391 63.200 0.033 0.000 1.093 35 S HN 0.409 nan 8.310 nan 0.000 0.488 36 P HA 0.160 nan 4.420 nan 0.000 0.272 36 P C -1.473 175.691 177.300 -0.228 0.000 1.223 36 P CA -0.158 62.840 63.100 -0.171 0.000 0.784 36 P CB 0.234 31.718 31.700 -0.361 0.000 0.923 37 Y N 1.660 121.733 120.300 -0.377 0.000 2.326 37 Y HA 0.305 4.856 4.550 0.001 0.000 0.329 37 Y C -0.323 175.404 175.900 -0.287 0.000 0.973 37 Y CA -0.738 57.205 58.100 -0.262 0.000 1.162 37 Y CB 0.902 39.275 38.460 -0.144 0.000 1.147 37 Y HN 0.360 nan 8.280 nan 0.000 0.456 38 H N 7.757 126.648 119.070 -0.300 0.000 2.652 38 H HA 0.318 4.875 4.556 0.001 0.000 0.298 38 H C -0.522 174.681 175.328 -0.210 0.000 1.076 38 H CA -0.130 55.810 56.048 -0.180 0.000 1.360 38 H CB 0.768 30.439 29.762 -0.153 0.000 1.421 38 H HN 0.707 nan 8.280 nan 0.000 0.464 39 L N 4.438 125.710 121.223 0.081 0.000 2.416 39 L HA 0.367 4.708 4.340 0.001 0.000 0.262 39 L C -1.701 175.182 176.870 0.020 0.000 1.093 39 L CA -2.188 52.672 54.840 0.034 0.000 0.801 39 L CB -0.293 41.792 42.059 0.043 0.000 1.191 39 L HN 0.363 nan 8.230 nan 0.000 0.459 40 P HA -0.079 nan 4.420 nan 0.000 0.255 40 P C 0.368 177.684 177.300 0.027 0.000 1.161 40 P CA 0.295 63.390 63.100 -0.009 0.000 0.768 40 P CB 0.652 32.338 31.700 -0.025 0.000 0.746 41 A N 4.286 127.119 122.820 0.022 0.000 2.042 41 A HA -0.271 4.050 4.320 0.001 0.000 0.222 41 A C 1.903 179.537 177.584 0.084 0.000 1.167 41 A CA 1.774 53.840 52.037 0.047 0.000 0.649 41 A CB -0.716 18.296 19.000 0.020 0.000 0.809 41 A HN 0.621 nan 8.150 nan 0.000 0.457 42 E N -0.721 119.524 120.200 0.075 0.000 2.274 42 E HA 0.016 4.367 4.350 0.001 0.000 0.194 42 E C 1.515 178.195 176.600 0.133 0.000 0.996 42 E CA 0.546 57.008 56.400 0.102 0.000 0.840 42 E CB -0.113 29.635 29.700 0.081 0.000 0.772 42 E HN 0.654 nan 8.360 nan 0.000 0.491 43 L N -0.370 120.922 121.223 0.115 0.000 2.558 43 L HA 0.105 4.445 4.340 0.001 0.000 0.225 43 L C 2.178 179.157 176.870 0.182 0.000 1.128 43 L CA 0.188 55.119 54.840 0.151 0.000 0.868 43 L CB 0.078 42.179 42.059 0.070 0.000 1.006 43 L HN 0.183 nan 8.230 nan 0.000 0.454 44 G N -0.811 108.094 108.800 0.175 0.000 2.421 44 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 44 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 44 G C -0.025 175.056 174.900 0.302 0.000 1.143 44 G CA 0.372 45.596 45.100 0.207 0.000 0.784 44 G HN 0.266 nan 8.290 nan 0.000 0.541 45 Y N 0.008 120.386 120.300 0.129 0.000 2.332 45 Y HA 0.534 5.085 4.550 0.001 0.000 0.325 45 Y C -1.255 174.722 175.900 0.129 0.000 1.054 45 Y CA -1.155 57.021 58.100 0.126 0.000 1.119 45 Y CB 1.882 40.401 38.460 0.097 0.000 1.168 45 Y HN -0.081 nan 8.280 nan 0.000 0.439 46 V N 5.819 125.594 119.914 -0.231 0.000 2.540 46 V HA 0.505 4.625 4.120 0.001 0.000 0.302 46 V C -0.832 175.142 176.094 -0.199 0.000 1.035 46 V CA -0.871 61.370 62.300 -0.100 0.000 0.873 46 V CB 1.904 33.754 31.823 0.044 0.000 0.992 46 V HN 0.723 nan 8.190 nan 0.000 0.428 47 E N 2.109 122.270 120.200 -0.065 0.000 2.238 47 E HA 0.788 5.138 4.350 0.001 0.000 0.267 47 E C -0.013 176.654 176.600 0.112 0.000 0.887 47 E CA -0.497 55.888 56.400 -0.025 0.000 0.769 47 E CB 2.743 32.443 29.700 0.000 0.000 1.187 47 E HN 0.889 nan 8.360 nan 0.000 0.416 48 G N 1.461 110.279 108.800 0.030 0.000 2.706 48 G HA2 0.535 4.496 3.960 0.001 0.000 0.307 48 G HA3 0.535 4.496 3.960 0.001 0.000 0.307 48 G C -1.240 173.554 174.900 -0.177 0.000 1.307 48 G CA -0.636 44.410 45.100 -0.090 0.000 0.790 48 G HN 0.198 nan 8.290 nan 0.000 0.503 49 R N -0.951 119.383 120.500 -0.277 0.000 2.725 49 R HA 0.696 5.037 4.340 0.001 0.000 0.277 49 R C -2.050 174.099 176.300 -0.251 0.000 0.987 49 R CA -0.769 55.209 56.100 -0.203 0.000 0.901 49 R CB 2.111 32.328 30.300 -0.139 0.000 1.207 49 R HN 0.498 nan 8.270 nan 0.000 0.463 50 L N 2.392 123.507 121.223 -0.180 0.000 2.596 50 L HA 0.259 4.600 4.340 0.001 0.000 0.265 50 L C -0.399 176.405 176.870 -0.110 0.000 0.962 50 L CA 0.152 54.891 54.840 -0.169 0.000 0.891 50 L CB 1.105 43.054 42.059 -0.184 0.000 1.248 50 L HN 0.694 nan 8.230 nan 0.000 0.410 51 E N 3.648 123.791 120.200 -0.094 0.000 2.476 51 E HA -0.270 4.080 4.350 0.001 0.000 0.251 51 E C 1.053 177.619 176.600 -0.057 0.000 1.130 51 E CA 1.072 57.432 56.400 -0.066 0.000 0.736 51 E CB -1.663 28.003 29.700 -0.056 0.000 1.298 51 E HN 1.330 nan 8.360 nan 0.000 0.400 52 G N -0.489 108.273 108.800 -0.063 0.000 2.267 52 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 52 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 52 G C 0.171 175.041 174.900 -0.050 0.000 0.998 52 G CA 0.699 45.769 45.100 -0.051 0.000 0.620 52 G HN 0.317 nan 8.290 nan 0.000 0.529 53 E N 0.930 121.096 120.200 -0.057 0.000 2.366 53 E HA 0.318 4.668 4.350 0.001 0.000 0.266 53 E C 0.430 176.992 176.600 -0.062 0.000 1.051 53 E CA -0.474 55.896 56.400 -0.050 0.000 0.884 53 E CB 1.217 30.889 29.700 -0.047 0.000 1.006 53 E HN 0.441 nan 8.360 nan 0.000 0.417 54 K N 2.517 122.890 120.400 -0.045 0.000 2.368 54 K HA 0.141 4.462 4.320 0.001 0.000 0.282 54 K C -0.493 176.070 176.600 -0.061 0.000 1.035 54 K CA -0.196 56.063 56.287 -0.047 0.000 0.973 54 K CB 0.363 32.853 32.500 -0.018 0.000 0.957 54 K HN 0.362 nan 8.250 nan 0.000 0.474 55 L N 3.967 125.136 121.223 -0.089 0.000 2.307 55 L HA 0.448 4.789 4.340 0.001 0.000 0.284 55 L C -1.275 175.549 176.870 -0.077 0.000 1.023 55 L CA -0.041 54.741 54.840 -0.096 0.000 0.810 55 L CB 1.835 43.791 42.059 -0.172 0.000 1.231 55 L HN 0.678 nan 8.230 nan 0.000 0.423 56 T N 5.971 120.484 114.554 -0.069 0.000 2.921 56 T HA 0.602 4.953 4.350 0.001 0.000 0.297 56 T C -0.603 174.044 174.700 -0.089 0.000 1.013 56 T CA -0.302 61.723 62.100 -0.126 0.000 0.990 56 T CB 1.421 70.233 68.868 -0.094 0.000 1.023 56 T HN 0.407 nan 8.240 nan 0.000 0.447 57 I N 2.118 122.604 120.570 -0.140 0.000 2.499 57 I HA 0.421 4.591 4.170 0.001 0.000 0.288 57 I C -0.261 175.856 176.117 0.001 0.000 1.048 57 I CA -0.705 60.593 61.300 -0.004 0.000 1.062 57 I CB 2.357 40.407 38.000 0.084 0.000 1.238 57 I HN 0.571 nan 8.210 nan 0.000 0.426 58 E N 6.446 126.723 120.200 0.129 0.000 2.155 58 E HA 0.364 4.715 4.350 0.001 0.000 0.264 58 E C -1.262 175.493 176.600 0.258 0.000 0.886 58 E CA -0.643 55.901 56.400 0.239 0.000 0.752 58 E CB 1.199 31.063 29.700 0.273 0.000 1.133 58 E HN 0.507 nan 8.360 nan 0.000 0.414 59 N N 3.629 122.502 118.700 0.287 0.000 2.362 59 N HA 0.400 5.141 4.740 0.001 0.000 0.298 59 N C -1.033 174.634 175.510 0.262 0.000 1.048 59 N CA -0.462 52.786 53.050 0.330 0.000 0.858 59 N CB 1.866 40.555 38.487 0.337 0.000 1.218 59 N HN 0.430 nan 8.380 nan 0.000 0.488 60 R N 1.269 121.944 120.500 0.292 0.000 2.514 60 R HA 0.531 4.872 4.340 0.001 0.000 0.296 60 R C -1.517 174.872 176.300 0.148 0.000 1.012 60 R CA -0.434 55.760 56.100 0.156 0.000 0.897 60 R CB 0.978 31.391 30.300 0.189 0.000 1.184 60 R HN 0.577 nan 8.270 nan 0.000 0.440 61 C N 3.346 122.584 119.300 -0.104 0.000 2.634 61 C HA 0.694 5.155 4.460 0.001 0.000 0.313 61 C C -1.141 173.604 174.990 -0.409 0.000 1.198 61 C CA -0.823 58.116 59.018 -0.131 0.000 1.605 61 C CB 0.981 28.672 27.740 -0.083 0.000 2.196 61 C HN 0.789 nan 8.230 nan 0.000 0.486 62 Y N 0.433 120.705 120.300 -0.047 0.000 2.669 62 Y HA 0.675 5.226 4.550 0.001 0.000 0.335 62 Y C -0.134 175.708 175.900 -0.097 0.000 1.116 62 Y CA -0.866 57.190 58.100 -0.073 0.000 1.081 62 Y CB 1.310 39.661 38.460 -0.182 0.000 1.297 62 Y HN 0.708 nan 8.280 nan 0.000 0.484 63 Q N -0.243 119.645 119.800 0.146 0.000 2.456 63 Q HA 0.800 5.140 4.340 0.001 0.000 0.284 63 Q C -1.449 174.581 176.000 0.050 0.000 1.061 63 Q CA -1.072 54.791 55.803 0.100 0.000 0.799 63 Q CB 2.961 31.807 28.738 0.181 0.000 1.445 63 Q HN 0.740 nan 8.270 nan 0.000 0.411 64 T N -3.480 111.111 114.554 0.061 0.000 2.838 64 T HA 0.506 4.856 4.350 0.001 0.000 0.292 64 T C -2.291 172.403 174.700 -0.010 0.000 1.113 64 T CA -1.773 60.337 62.100 0.017 0.000 1.008 64 T CB 1.369 70.254 68.868 0.028 0.000 1.259 64 T HN 0.347 nan 8.240 nan 0.000 0.520 65 P HA -0.060 nan 4.420 nan 0.000 0.217 65 P C 1.062 178.240 177.300 -0.204 0.000 1.148 65 P CA 1.245 64.300 63.100 -0.074 0.000 0.828 65 P CB 0.034 31.685 31.700 -0.081 0.000 0.783 66 Q N -2.458 117.083 119.800 -0.432 0.000 2.391 66 Q HA 0.175 4.516 4.340 0.001 0.000 0.211 66 Q C 0.025 175.565 176.000 -0.766 0.000 0.908 66 Q CA 0.466 55.735 55.803 -0.890 0.000 0.920 66 Q CB -0.002 28.004 28.738 -1.220 0.000 1.056 66 Q HN 0.251 nan 8.270 nan 0.000 0.523 67 F N -0.096 119.777 119.950 -0.129 0.000 2.427 67 F HA 0.389 4.916 4.527 0.001 0.000 0.348 67 F C 1.155 176.957 175.800 0.002 0.000 1.125 67 F CA -0.989 56.977 58.000 -0.057 0.000 0.989 67 F CB 1.162 40.080 39.000 -0.136 0.000 1.165 67 F HN -0.159 nan 8.300 nan 0.000 0.442 68 R N 2.267 122.898 120.500 0.218 0.000 2.127 68 R HA -0.078 4.263 4.340 0.001 0.000 0.238 68 R C -0.010 176.370 176.300 0.133 0.000 1.134 68 R CA 1.532 57.737 56.100 0.174 0.000 0.975 68 R CB 0.200 30.590 30.300 0.151 0.000 0.865 68 R HN 0.642 nan 8.270 nan 0.000 0.447 69 K N -0.209 120.263 120.400 0.121 0.000 2.575 69 K HA 0.211 4.531 4.320 0.001 0.000 0.255 69 K C -1.816 174.809 176.600 0.041 0.000 0.953 69 K CA -0.398 55.819 56.287 -0.118 0.000 0.840 69 K CB 1.403 33.687 32.500 -0.359 0.000 1.303 69 K HN -0.041 nan 8.250 nan 0.000 0.438 70 M N 4.297 123.819 119.600 -0.129 0.000 2.093 70 M HA 0.256 4.736 4.480 0.001 0.000 0.297 70 M C -1.153 175.182 176.300 0.059 0.000 0.938 70 M CA -0.606 54.551 55.300 -0.238 0.000 0.920 70 M CB 1.702 33.775 32.600 -0.880 0.000 1.517 70 M HN 0.499 nan 8.290 nan 0.000 0.427 71 H N 3.817 122.983 119.070 0.160 0.000 2.589 71 H HA 0.528 5.084 4.556 0.001 0.000 0.335 71 H C -1.998 173.548 175.328 0.362 0.000 1.019 71 H CA -0.970 55.210 56.048 0.219 0.000 1.213 71 H CB 1.594 31.457 29.762 0.169 0.000 1.472 71 H HN 0.582 nan 8.280 nan 0.000 0.508 72 L N 5.473 126.891 121.223 0.324 0.000 2.280 72 L HA 0.303 4.643 4.340 0.001 0.000 0.287 72 L C -0.506 176.373 176.870 0.015 0.000 1.023 72 L CA -0.196 54.726 54.840 0.136 0.000 0.819 72 L CB 1.383 43.597 42.059 0.258 0.000 1.212 72 L HN 0.726 nan 8.230 nan 0.000 0.420 73 E N 5.384 125.528 120.200 -0.092 0.000 2.171 73 E HA 0.527 4.878 4.350 0.001 0.000 0.271 73 E C -1.714 174.960 176.600 0.123 0.000 0.916 73 E CA -0.631 55.804 56.400 0.058 0.000 0.774 73 E CB 1.184 30.918 29.700 0.056 0.000 1.128 73 E HN 0.656 nan 8.360 nan 0.000 0.403 74 L N 3.094 124.405 121.223 0.147 0.000 2.362 74 L HA 0.779 5.120 4.340 0.001 0.000 0.275 74 L C -0.597 176.343 176.870 0.117 0.000 0.998 74 L CA -0.783 54.133 54.840 0.127 0.000 0.820 74 L CB 1.892 44.026 42.059 0.125 0.000 1.270 74 L HN 0.588 nan 8.230 nan 0.000 0.415 75 A N 3.464 126.341 122.820 0.096 0.000 2.475 75 A HA 0.804 5.124 4.320 0.001 0.000 0.301 75 A C -1.248 176.367 177.584 0.051 0.000 1.059 75 A CA -0.648 51.431 52.037 0.070 0.000 0.710 75 A CB 2.208 21.249 19.000 0.069 0.000 1.288 75 A HN 0.647 nan 8.150 nan 0.000 0.408 76 K N 1.222 121.640 120.400 0.029 0.000 2.468 76 K HA 0.647 4.968 4.320 0.001 0.000 0.252 76 K C -1.958 174.639 176.600 -0.004 0.000 0.932 76 K CA -0.483 55.817 56.287 0.022 0.000 0.794 76 K CB 2.287 34.807 32.500 0.033 0.000 1.241 76 K HN 0.458 nan 8.250 nan 0.000 0.428 77 V N 4.048 123.957 119.914 -0.009 0.000 2.349 77 V HA 0.338 4.458 4.120 0.001 0.000 0.284 77 V C 0.954 177.037 176.094 -0.018 0.000 1.014 77 V CA 0.051 62.333 62.300 -0.029 0.000 0.826 77 V CB 0.466 32.264 31.823 -0.042 0.000 1.009 77 V HN 1.158 nan 8.190 nan 0.000 0.431 78 G N 5.242 114.031 108.800 -0.019 0.000 2.698 78 G HA2 -0.344 3.617 3.960 0.001 0.000 0.346 78 G HA3 -0.344 3.617 3.960 0.001 0.000 0.346 78 G C 0.613 175.515 174.900 0.003 0.000 1.287 78 G CA 1.096 46.191 45.100 -0.009 0.000 0.990 78 G HN 0.690 nan 8.290 nan 0.000 0.545 79 N N 0.276 118.977 118.700 0.003 0.000 2.204 79 N HA 0.190 4.930 4.740 0.001 0.000 0.219 79 N C 1.863 177.379 175.510 0.010 0.000 1.151 79 N CA 0.009 53.066 53.050 0.011 0.000 0.867 79 N CB 0.467 38.961 38.487 0.011 0.000 1.043 79 N HN 0.342 nan 8.380 nan 0.000 0.516 80 M N 0.047 119.648 119.600 0.002 0.000 2.388 80 M HA 0.156 4.636 4.480 0.001 0.000 0.265 80 M C 0.019 176.321 176.300 0.003 0.000 1.088 80 M CA 0.632 55.931 55.300 -0.001 0.000 1.134 80 M CB -0.065 32.528 32.600 -0.011 0.000 1.384 80 M HN 0.035 nan 8.290 nan 0.000 0.447 81 L N 0.452 121.679 121.223 0.007 0.000 2.588 81 L HA 0.431 4.771 4.340 0.001 0.000 0.263 81 L C -2.025 174.858 176.870 0.020 0.000 0.935 81 L CA -0.303 54.542 54.840 0.009 0.000 0.891 81 L CB 1.849 43.908 42.059 0.001 0.000 1.318 81 L HN -0.140 nan 8.230 nan 0.000 0.409 82 D N 4.963 125.379 120.400 0.027 0.000 2.498 82 D HA 0.684 5.324 4.640 0.001 0.000 0.247 82 D C -0.869 175.455 176.300 0.040 0.000 1.070 82 D CA 0.193 54.218 54.000 0.042 0.000 0.842 82 D CB 2.511 43.347 40.800 0.061 0.000 1.361 82 D HN 0.443 nan 8.370 nan 0.000 0.484 83 I N 1.814 122.419 120.570 0.058 0.000 2.619 83 I HA 0.376 4.547 4.170 0.001 0.000 0.292 83 I C -0.986 175.187 176.117 0.093 0.000 1.100 83 I CA -0.859 60.485 61.300 0.073 0.000 1.043 83 I CB 2.739 40.789 38.000 0.083 0.000 1.239 83 I HN 0.068 nan 8.210 nan 0.000 0.420 84 L N 5.960 127.244 121.223 0.101 0.000 2.362 84 L HA 0.599 4.939 4.340 0.001 0.000 0.275 84 L C -1.389 175.578 176.870 0.160 0.000 0.998 84 L CA -0.376 54.533 54.840 0.116 0.000 0.820 84 L CB 1.489 43.604 42.059 0.094 0.000 1.270 84 L HN 0.685 nan 8.230 nan 0.000 0.415 85 H N 4.228 123.320 119.070 0.036 0.000 2.667 85 H HA 0.562 5.119 4.556 0.001 0.000 0.353 85 H C -1.676 173.641 175.328 -0.017 0.000 1.072 85 H CA -0.495 55.568 56.048 0.026 0.000 1.214 85 H CB 1.770 31.544 29.762 0.019 0.000 1.600 85 H HN 0.802 nan 8.280 nan 0.000 0.527 86 C N 6.039 125.054 119.300 -0.475 0.000 2.535 86 C HA 0.797 5.257 4.460 0.001 0.000 0.319 86 C C -1.545 173.257 174.990 -0.314 0.000 1.171 86 C CA -0.246 58.629 59.018 -0.238 0.000 1.394 86 C CB 0.160 27.956 27.740 0.094 0.000 1.990 86 C HN 0.698 nan 8.230 nan 0.000 0.466 87 V N 6.770 126.616 119.914 -0.113 0.000 2.841 87 V HA 0.558 4.678 4.120 0.001 0.000 0.310 87 V C -0.476 175.621 176.094 0.004 0.000 1.090 87 V CA -0.392 61.852 62.300 -0.093 0.000 0.930 87 V CB 2.029 33.711 31.823 -0.235 0.000 1.014 87 V HN 0.922 nan 8.190 nan 0.000 0.425 88 M N 4.644 124.236 119.600 -0.013 0.000 2.167 88 M HA 0.587 5.067 4.480 0.001 0.000 0.333 88 M C -1.486 174.768 176.300 -0.078 0.000 1.030 88 M CA -0.086 55.182 55.300 -0.053 0.000 0.963 88 M CB 1.514 34.012 32.600 -0.170 0.000 1.589 88 M HN 0.451 nan 8.290 nan 0.000 0.431 89 F N 4.126 124.199 119.950 0.206 0.000 2.361 89 F HA 0.470 4.997 4.527 0.001 0.000 0.364 89 F C -2.106 173.883 175.800 0.316 0.000 1.120 89 F CA -2.230 55.902 58.000 0.220 0.000 1.102 89 F CB 0.539 39.621 39.000 0.136 0.000 1.183 89 F HN 0.287 nan 8.300 nan 0.000 0.476 90 P HA 0.155 nan 4.420 nan 0.000 0.274 90 P C -0.394 177.008 177.300 0.170 0.000 1.231 90 P CA -0.528 62.683 63.100 0.184 0.000 0.790 90 P CB 0.625 32.368 31.700 0.071 0.000 0.951 91 R N 3.347 123.915 120.500 0.113 0.000 2.537 91 R HA 0.066 4.406 4.340 0.001 0.000 0.280 91 R C -1.289 175.102 176.300 0.151 0.000 1.058 91 R CA -1.013 55.184 56.100 0.161 0.000 1.057 91 R CB -0.283 30.143 30.300 0.210 0.000 0.973 91 R HN 0.438 nan 8.270 nan 0.000 0.438 92 P HA -0.096 nan 4.420 nan 0.000 0.231 92 P C -0.024 177.262 177.300 -0.023 0.000 1.158 92 P CA 0.968 64.100 63.100 0.054 0.000 0.763 92 P CB 0.320 32.049 31.700 0.049 0.000 0.805 93 E N -1.313 118.821 120.200 -0.109 0.000 2.418 93 E HA -0.068 4.282 4.350 0.001 0.000 0.197 93 E C -0.034 176.249 176.600 -0.527 0.000 1.026 93 E CA 0.741 56.935 56.400 -0.343 0.000 0.862 93 E CB -0.581 28.810 29.700 -0.515 0.000 0.799 93 E HN 0.439 nan 8.360 nan 0.000 0.518 94 Y N -0.250 120.021 120.300 -0.047 0.000 2.377 94 Y HA 0.265 4.815 4.550 0.001 0.000 0.339 94 Y C 0.135 176.019 175.900 -0.026 0.000 1.011 94 Y CA -1.469 56.596 58.100 -0.058 0.000 1.093 94 Y CB 1.164 39.544 38.460 -0.133 0.000 1.201 94 Y HN -0.256 nan 8.280 nan 0.000 0.455 95 D N 3.962 124.449 120.400 0.144 0.000 2.608 95 D HA 0.248 4.888 4.640 0.001 0.000 0.224 95 D C -1.215 175.150 176.300 0.109 0.000 1.123 95 D CA 0.398 54.476 54.000 0.130 0.000 1.030 95 D CB -0.534 40.354 40.800 0.146 0.000 1.093 95 D HN 0.440 nan 8.370 nan 0.000 0.497 96 L N 3.533 124.801 121.223 0.074 0.000 2.386 96 L HA 0.519 4.860 4.340 0.001 0.000 0.271 96 L C -1.992 174.873 176.870 -0.008 0.000 0.993 96 L CA -1.990 52.880 54.840 0.050 0.000 0.819 96 L CB 2.467 44.582 42.059 0.092 0.000 1.294 96 L HN 0.092 nan 8.230 nan 0.000 0.414 97 P HA 0.119 nan 4.420 nan 0.000 0.275 97 P C -1.195 176.038 177.300 -0.111 0.000 1.270 97 P CA -0.398 62.565 63.100 -0.229 0.000 0.791 97 P CB 0.615 32.049 31.700 -0.443 0.000 1.089 98 M N 0.667 120.112 119.600 -0.257 0.000 2.080 98 M HA 0.271 4.751 4.480 0.001 0.000 0.350 98 M C -0.160 175.990 176.300 -0.249 0.000 1.173 98 M CA -0.563 54.554 55.300 -0.306 0.000 1.052 98 M CB -0.378 31.748 32.600 -0.790 0.000 1.577 98 M HN 0.278 nan 8.290 nan 0.000 0.455 99 F N 2.350 122.125 119.950 -0.292 0.000 2.456 99 F HA 0.616 5.144 4.527 0.001 0.000 0.358 99 F C 0.312 176.055 175.800 -0.095 0.000 1.095 99 F CA 0.158 58.026 58.000 -0.220 0.000 1.216 99 F CB 0.881 39.795 39.000 -0.144 0.000 1.125 99 F HN 0.614 nan 8.300 nan 0.000 0.549 100 G N 4.107 112.431 108.800 -0.794 0.000 2.701 100 G HA2 0.565 4.526 3.960 0.001 0.000 0.300 100 G HA3 0.565 4.526 3.960 0.001 0.000 0.300 100 G C -1.940 172.524 174.900 -0.727 0.000 1.410 100 G CA -0.641 44.127 45.100 -0.554 0.000 1.014 100 G HN 1.118 nan 8.290 nan 0.000 0.509 101 C N 0.280 119.295 119.300 -0.476 0.000 2.888 101 C HA 0.916 5.376 4.460 0.001 0.000 0.308 101 C C -1.198 173.770 174.990 -0.036 0.000 1.213 101 C CA -1.156 57.753 59.018 -0.181 0.000 1.461 101 C CB 1.952 29.645 27.740 -0.078 0.000 1.934 101 C HN 0.666 nan 8.230 nan 0.000 0.474 102 D N 1.166 121.603 120.400 0.062 0.000 2.819 102 D HA 0.682 5.323 4.640 0.001 0.000 0.232 102 D C -1.552 174.794 176.300 0.077 0.000 1.160 102 D CA -0.143 53.917 54.000 0.100 0.000 0.858 102 D CB 2.434 43.318 40.800 0.139 0.000 1.610 102 D HN 0.477 nan 8.370 nan 0.000 0.481 103 L N 1.657 122.918 121.223 0.063 0.000 2.438 103 L HA 0.429 4.770 4.340 0.001 0.000 0.270 103 L C -1.082 175.791 176.870 0.005 0.000 0.972 103 L CA -0.750 54.086 54.840 -0.007 0.000 0.831 103 L CB 2.041 44.103 42.059 0.005 0.000 1.273 103 L HN 0.167 nan 8.230 nan 0.000 0.405 104 V N 3.248 123.144 119.914 -0.030 0.000 2.588 104 V HA 1.015 5.136 4.120 0.001 0.000 0.304 104 V C 0.230 176.285 176.094 -0.065 0.000 1.042 104 V CA 0.019 62.311 62.300 -0.013 0.000 0.877 104 V CB 1.209 33.045 31.823 0.021 0.000 0.996 104 V HN 0.897 nan 8.190 nan 0.000 0.425 105 G N 1.868 110.636 108.800 -0.054 0.000 2.694 105 G HA2 0.780 4.740 3.960 0.001 0.000 0.246 105 G HA3 0.780 4.740 3.960 0.001 0.000 0.246 105 G C -0.282 174.605 174.900 -0.021 0.000 1.205 105 G CA -0.041 45.013 45.100 -0.078 0.000 0.891 105 G HN 1.622 nan 8.290 nan 0.000 0.515 106 G N -0.565 108.238 108.800 0.006 0.000 2.400 106 G HA2 0.487 4.448 3.960 0.001 0.000 0.199 106 G HA3 0.487 4.448 3.960 0.001 0.000 0.199 106 G C -0.802 174.186 174.900 0.147 0.000 1.383 106 G CA -0.024 45.089 45.100 0.021 0.000 1.117 106 G HN 0.748 nan 8.290 nan 0.000 0.621 107 R N 1.675 122.256 120.500 0.135 0.000 2.407 107 R HA 0.647 4.987 4.340 0.001 0.000 0.303 107 R C 1.347 177.745 176.300 0.164 0.000 0.981 107 R CA 0.595 56.795 56.100 0.166 0.000 0.905 107 R CB 1.256 31.598 30.300 0.070 0.000 1.099 107 R HN 2.034 nan 8.270 nan 0.000 0.459 108 G N 1.499 110.405 108.800 0.177 0.000 2.220 108 G HA2 -0.291 3.670 3.960 0.001 0.000 0.269 108 G HA3 -0.291 3.670 3.960 0.001 0.000 0.269 108 G C -0.169 174.850 174.900 0.199 0.000 0.977 108 G CA 0.866 46.042 45.100 0.128 0.000 0.634 108 G HN 0.621 nan 8.290 nan 0.000 0.539 109 Q N -0.983 118.949 119.800 0.221 0.000 2.472 109 Q HA 0.751 5.092 4.340 0.001 0.000 0.281 109 Q C -1.417 174.491 176.000 -0.153 0.000 0.997 109 Q CA -0.535 55.296 55.803 0.046 0.000 0.828 109 Q CB 1.517 30.265 28.738 0.017 0.000 1.443 109 Q HN 0.402 nan 8.270 nan 0.000 0.390 110 I N 1.510 121.952 120.570 -0.213 0.000 2.439 110 I HA 0.261 4.431 4.170 0.001 0.000 0.285 110 I C 0.818 176.835 176.117 -0.167 0.000 1.021 110 I CA -0.126 61.017 61.300 -0.263 0.000 1.091 110 I CB 2.005 39.783 38.000 -0.370 0.000 1.242 110 I HN 0.800 nan 8.210 nan 0.000 0.439 111 S N 4.287 119.913 115.700 -0.124 0.000 2.436 111 S HA 0.313 4.784 4.470 0.001 0.000 0.228 111 S C 0.726 175.259 174.600 -0.110 0.000 1.014 111 S CA 0.253 58.394 58.200 -0.097 0.000 0.950 111 S CB 0.264 63.430 63.200 -0.057 0.000 0.784 111 S HN 0.644 nan 8.310 nan 0.000 0.504 112 A N 0.265 123.023 122.820 -0.104 0.000 2.459 112 A HA 0.820 5.141 4.320 0.001 0.000 0.296 112 A C -0.858 176.653 177.584 -0.121 0.000 1.039 112 A CA -0.256 51.748 52.037 -0.054 0.000 0.698 112 A CB 1.395 20.461 19.000 0.111 0.000 1.261 112 A HN 0.955 nan 8.150 nan 0.000 0.405 113 A N 2.239 124.937 122.820 -0.202 0.000 2.353 113 A HA 0.773 5.094 4.320 0.001 0.000 0.299 113 A C -0.975 176.530 177.584 -0.132 0.000 1.089 113 A CA -0.266 51.498 52.037 -0.455 0.000 0.736 113 A CB 0.689 18.915 19.000 -1.291 0.000 1.195 113 A HN 1.558 nan 8.150 nan 0.000 0.447 114 I N 1.800 122.410 120.570 0.068 0.000 2.582 114 I HA 0.820 4.990 4.170 0.001 0.000 0.292 114 I C -0.451 175.781 176.117 0.192 0.000 1.066 114 I CA -0.578 60.782 61.300 0.099 0.000 1.053 114 I CB 1.974 39.796 38.000 -0.297 0.000 1.241 114 I HN 0.886 nan 8.210 nan 0.000 0.421 115 A N 4.957 127.860 122.820 0.138 0.000 2.488 115 A HA 0.749 5.070 4.320 0.001 0.000 0.298 115 A C -1.813 175.854 177.584 0.138 0.000 1.044 115 A CA -0.403 51.663 52.037 0.048 0.000 0.693 115 A CB 1.750 20.730 19.000 -0.034 0.000 1.272 115 A HN 0.675 nan 8.150 nan 0.000 0.402 116 D N 0.409 120.803 120.400 -0.011 0.000 2.623 116 D HA 0.517 5.157 4.640 0.001 0.000 0.241 116 D C -1.557 174.634 176.300 -0.182 0.000 1.241 116 D CA -0.295 53.698 54.000 -0.013 0.000 0.788 116 D CB 1.464 42.324 40.800 0.100 0.000 1.413 116 D HN 0.363 nan 8.370 nan 0.000 0.429 117 L N 2.216 123.281 121.223 -0.263 0.000 2.371 117 L HA 0.424 4.764 4.340 0.001 0.000 0.262 117 L C -0.233 176.534 176.870 -0.171 0.000 1.054 117 L CA -0.495 54.186 54.840 -0.266 0.000 0.924 117 L CB 1.118 42.960 42.059 -0.361 0.000 1.295 117 L HN 0.180 nan 8.230 nan 0.000 0.441 118 S N 4.083 119.703 115.700 -0.132 0.000 2.548 118 S HA 0.316 4.786 4.470 0.001 0.000 0.277 118 S C -2.175 172.322 174.600 -0.172 0.000 1.315 118 S CA -0.986 57.169 58.200 -0.076 0.000 1.050 118 S CB 0.687 63.883 63.200 -0.006 0.000 0.918 118 S HN 0.318 nan 8.310 nan 0.000 0.497 119 P HA 0.112 nan 4.420 nan 0.000 0.274 119 P C 0.672 177.903 177.300 -0.115 0.000 1.231 119 P CA -0.378 62.621 63.100 -0.168 0.000 0.790 119 P CB 0.698 32.328 31.700 -0.116 0.000 0.951 120 V N -1.564 118.282 119.914 -0.114 0.000 3.645 120 V HA 0.184 4.304 4.120 0.001 0.000 0.275 120 V C 0.859 177.029 176.094 0.128 0.000 1.356 120 V CA 0.090 62.398 62.300 0.013 0.000 1.051 120 V CB -1.737 30.107 31.823 0.034 0.000 0.828 120 V HN 0.434 nan 8.190 nan 0.000 0.441 121 H N 0.880 119.942 119.070 -0.013 0.000 2.815 121 H HA 0.313 4.869 4.556 0.001 0.000 0.350 121 H C 0.937 176.268 175.328 0.006 0.000 1.080 121 H CA -0.049 55.997 56.048 -0.002 0.000 1.433 121 H CB 1.498 31.258 29.762 -0.004 0.000 1.432 121 H HN 0.189 nan 8.280 nan 0.000 0.592 122 L N 1.537 122.840 121.223 0.133 0.000 2.291 122 L HA -0.123 4.218 4.340 0.001 0.000 0.214 122 L C 1.491 178.402 176.870 0.067 0.000 1.120 122 L CA 0.730 55.617 54.840 0.077 0.000 0.799 122 L CB -0.306 41.782 42.059 0.047 0.000 0.925 122 L HN 0.713 nan 8.230 nan 0.000 0.446 123 D N -0.472 119.978 120.400 0.084 0.000 2.319 123 D HA -0.051 4.589 4.640 0.001 0.000 0.230 123 D C 0.923 177.263 176.300 0.066 0.000 1.094 123 D CA -0.250 53.790 54.000 0.066 0.000 0.856 123 D CB -0.009 40.828 40.800 0.061 0.000 0.915 123 D HN 0.133 nan 8.370 nan 0.000 0.517 124 R N -1.202 119.337 120.500 0.066 0.000 3.922 124 R HA -0.155 4.186 4.340 0.001 0.000 0.447 124 R C 0.038 176.346 176.300 0.013 0.000 1.035 124 R CA 1.291 57.408 56.100 0.029 0.000 1.289 124 R CB -2.871 27.439 30.300 0.017 0.000 1.906 124 R HN 0.567 nan 8.270 nan 0.000 0.540 125 T N -0.997 113.585 114.554 0.048 0.000 2.828 125 T HA 0.611 4.962 4.350 0.001 0.000 0.290 125 T C 0.689 175.283 174.700 -0.177 0.000 1.019 125 T CA -0.732 61.386 62.100 0.030 0.000 1.031 125 T CB 1.467 70.425 68.868 0.150 0.000 1.001 125 T HN 0.168 nan 8.240 nan 0.000 0.531 126 L N 1.383 122.536 121.223 -0.116 0.000 2.334 126 L HA 0.531 4.872 4.340 0.001 0.000 0.270 126 L C -2.221 174.579 176.870 -0.116 0.000 1.018 126 L CA -2.930 51.754 54.840 -0.260 0.000 0.811 126 L CB 1.481 43.468 42.059 -0.120 0.000 1.271 126 L HN 0.471 nan 8.230 nan 0.000 0.443 127 P HA 0.004 nan 4.420 nan 0.000 0.269 127 P C 0.199 177.612 177.300 0.189 0.000 1.217 127 P CA -0.192 62.995 63.100 0.144 0.000 0.783 127 P CB 0.592 32.410 31.700 0.198 0.000 0.898 128 E N 0.874 121.174 120.200 0.166 0.000 2.058 128 E HA -0.169 4.182 4.350 0.001 0.000 0.194 128 E C 1.920 178.590 176.600 0.116 0.000 0.997 128 E CA 2.072 58.550 56.400 0.129 0.000 0.801 128 E CB -0.870 28.888 29.700 0.097 0.000 0.746 128 E HN 0.566 nan 8.360 nan 0.000 0.450 129 S N -0.143 115.627 115.700 0.115 0.000 2.400 129 S HA -0.193 4.277 4.470 0.001 0.000 0.232 129 S C 2.090 176.679 174.600 -0.018 0.000 1.025 129 S CA 1.053 59.273 58.200 0.033 0.000 0.993 129 S CB -0.650 62.547 63.200 -0.006 0.000 0.808 129 S HN 0.225 nan 8.310 nan 0.000 0.478 130 Y N 2.651 122.928 120.300 -0.038 0.000 2.184 130 Y HA 0.041 4.592 4.550 0.001 0.000 0.290 130 Y C 2.722 178.522 175.900 -0.167 0.000 1.129 130 Y CA 1.050 59.086 58.100 -0.107 0.000 1.144 130 Y CB -0.669 37.725 38.460 -0.110 0.000 0.995 130 Y HN 0.230 nan 8.280 nan 0.000 0.513 131 N N -0.193 118.569 118.700 0.102 0.000 2.069 131 N HA -0.172 4.568 4.740 0.001 0.000 0.191 131 N C 1.920 177.460 175.510 0.050 0.000 1.031 131 N CA 1.826 54.941 53.050 0.109 0.000 0.852 131 N CB -0.657 37.948 38.487 0.195 0.000 1.018 131 N HN 0.257 nan 8.380 nan 0.000 0.423 132 S N 1.109 116.832 115.700 0.037 0.000 2.356 132 S HA -0.083 4.387 4.470 0.001 0.000 0.223 132 S C 2.171 176.758 174.600 -0.021 0.000 1.032 132 S CA 1.265 59.478 58.200 0.022 0.000 1.005 132 S CB -0.441 62.766 63.200 0.013 0.000 0.867 132 S HN 0.516 nan 8.310 nan 0.000 0.449 133 A N 1.464 124.239 122.820 -0.075 0.000 1.898 133 A HA 0.074 4.395 4.320 0.001 0.000 0.216 133 A C 2.163 179.679 177.584 -0.114 0.000 1.181 133 A CA 1.078 53.055 52.037 -0.099 0.000 0.620 133 A CB -0.703 18.205 19.000 -0.153 0.000 0.819 133 A HN 0.446 nan 8.150 nan 0.000 0.442 134 L N -0.084 120.993 121.223 -0.243 0.000 2.156 134 L HA -0.106 4.235 4.340 0.001 0.000 0.208 134 L C 2.785 179.593 176.870 -0.103 0.000 1.095 134 L CA 1.613 56.222 54.840 -0.386 0.000 0.770 134 L CB -0.702 40.597 42.059 -1.266 0.000 0.914 134 L HN 0.617 nan 8.230 nan 0.000 0.439 135 T N -5.110 109.470 114.554 0.043 0.000 3.085 135 T HA -0.026 4.325 4.350 0.001 0.000 0.263 135 T C 1.840 176.611 174.700 0.118 0.000 1.127 135 T CA 0.888 63.117 62.100 0.216 0.000 1.103 135 T CB -0.041 68.970 68.868 0.239 0.000 0.921 135 T HN 0.111 nan 8.240 nan 0.000 0.510 136 S N 0.942 116.676 115.700 0.057 0.000 2.461 136 S HA 0.279 4.749 4.470 0.001 0.000 0.228 136 S C 0.775 175.402 174.600 0.045 0.000 1.005 136 S CA 0.028 58.252 58.200 0.040 0.000 0.942 136 S CB -0.445 62.762 63.200 0.013 0.000 0.776 136 S HN 0.510 nan 8.310 nan 0.000 0.514 137 L N 2.813 124.072 121.223 0.059 0.000 2.426 137 L HA 0.146 4.486 4.340 0.001 0.000 0.271 137 L C 0.358 177.272 176.870 0.074 0.000 1.169 137 L CA -0.594 54.284 54.840 0.063 0.000 0.836 137 L CB 0.106 42.218 42.059 0.088 0.000 1.112 137 L HN 0.154 nan 8.230 nan 0.000 0.465 138 N N 0.867 119.595 118.700 0.047 0.000 2.416 138 N HA 0.043 4.784 4.740 0.001 0.000 0.246 138 N C -0.279 175.266 175.510 0.057 0.000 1.260 138 N CA -0.005 53.069 53.050 0.040 0.000 0.897 138 N CB 0.361 38.855 38.487 0.011 0.000 1.110 138 N HN 0.517 nan 8.380 nan 0.000 0.439 139 T N 1.000 115.586 114.554 0.053 0.000 2.814 139 T HA 0.292 4.642 4.350 0.001 0.000 0.297 139 T C 0.653 175.369 174.700 0.026 0.000 0.956 139 T CA -0.503 61.636 62.100 0.064 0.000 1.123 139 T CB 0.178 69.081 68.868 0.059 0.000 0.902 139 T HN 0.171 nan 8.240 nan 0.000 0.528 140 L N 3.686 124.933 121.223 0.040 0.000 2.265 140 L HA 0.310 4.650 4.340 0.001 0.000 0.288 140 L C 0.853 177.670 176.870 -0.087 0.000 1.058 140 L CA -0.846 53.943 54.840 -0.084 0.000 0.809 140 L CB 0.411 42.371 42.059 -0.166 0.000 1.179 140 L HN 0.556 nan 8.230 nan 0.000 0.429 141 N N 3.624 122.233 118.700 -0.152 0.000 2.744 141 N HA 0.109 4.849 4.740 0.001 0.000 0.290 141 N C -0.735 174.684 175.510 -0.152 0.000 1.206 141 N CA 0.132 53.124 53.050 -0.096 0.000 1.119 141 N CB -0.357 38.085 38.487 -0.075 0.000 1.449 141 N HN 0.247 nan 8.380 nan 0.000 0.514 142 F N 0.108 120.065 119.950 0.012 0.000 2.427 142 F HA 0.058 4.585 4.527 0.001 0.000 0.352 142 F C 1.989 177.781 175.800 -0.012 0.000 1.100 142 F CA -0.344 57.658 58.000 0.003 0.000 1.191 142 F CB 0.971 39.977 39.000 0.009 0.000 1.128 142 F HN 0.325 nan 8.300 nan 0.000 0.533 143 S N 1.143 116.943 115.700 0.166 0.000 2.489 143 S HA -0.107 4.364 4.470 0.001 0.000 0.228 143 S C 0.746 175.378 174.600 0.054 0.000 0.995 143 S CA 0.331 58.578 58.200 0.078 0.000 0.934 143 S CB -0.123 63.103 63.200 0.044 0.000 0.771 143 S HN 0.686 nan 8.310 nan 0.000 0.522 144 Q N 1.825 121.663 119.800 0.064 0.000 3.048 144 Q HA 0.404 4.745 4.340 0.001 0.000 0.337 144 Q C -2.984 172.949 176.000 -0.113 0.000 0.845 144 Q CA -2.079 53.707 55.803 -0.029 0.000 0.942 144 Q CB 1.328 30.043 28.738 -0.039 0.000 1.454 144 Q HN 0.236 nan 8.270 nan 0.000 0.392 145 P HA 0.232 nan 4.420 nan 0.000 0.274 145 P C -0.733 176.402 177.300 -0.276 0.000 1.246 145 P CA -0.246 62.745 63.100 -0.182 0.000 0.795 145 P CB 1.187 32.838 31.700 -0.082 0.000 1.006 146 R N -0.079 120.161 120.500 -0.434 0.000 2.807 146 R HA 0.385 4.725 4.340 0.001 0.000 0.276 146 R C -0.129 175.978 176.300 -0.322 0.000 0.979 146 R CA -0.824 54.934 56.100 -0.569 0.000 0.928 146 R CB 1.778 31.305 30.300 -1.287 0.000 1.191 146 R HN 0.491 nan 8.270 nan 0.000 0.471 147 E N 1.798 121.894 120.200 -0.173 0.000 2.283 147 E HA 0.183 4.533 4.350 0.001 0.000 0.278 147 E C -0.520 176.154 176.600 0.122 0.000 1.027 147 E CA -0.407 55.981 56.400 -0.019 0.000 0.843 147 E CB 0.865 30.548 29.700 -0.029 0.000 1.062 147 E HN 0.285 nan 8.360 nan 0.000 0.401 148 L N 5.394 126.681 121.223 0.106 0.000 2.452 148 L HA 0.253 4.594 4.340 0.001 0.000 0.267 148 L C -1.830 174.976 176.870 -0.107 0.000 1.188 148 L CA -1.665 53.174 54.840 -0.001 0.000 0.821 148 L CB -0.055 41.957 42.059 -0.077 0.000 1.102 148 L HN 0.487 nan 8.230 nan 0.000 0.470 149 P HA 0.156 nan 4.420 nan 0.000 0.278 149 P C 0.164 177.238 177.300 -0.377 0.000 1.258 149 P CA -0.621 62.273 63.100 -0.344 0.000 0.811 149 P CB 0.789 32.179 31.700 -0.517 0.000 1.063 150 E N 0.833 120.949 120.200 -0.139 0.000 2.130 150 E HA -0.171 4.179 4.350 0.001 0.000 0.196 150 E C 1.032 177.635 176.600 0.005 0.000 0.998 150 E CA 1.469 57.854 56.400 -0.026 0.000 0.806 150 E CB -0.280 29.465 29.700 0.075 0.000 0.738 150 E HN 0.606 nan 8.360 nan 0.000 0.459 151 W N -1.164 120.132 121.300 -0.007 0.000 3.204 151 W HA 0.294 4.954 4.660 0.001 0.000 0.249 151 W C 0.807 177.276 176.519 -0.085 0.000 1.322 151 W CA 0.357 57.668 57.345 -0.057 0.000 1.593 151 W CB -0.567 28.843 29.460 -0.084 0.000 1.122 151 W HN 0.051 nan 8.180 nan 0.000 0.710 152 G N 2.056 110.663 108.800 -0.322 0.000 3.233 152 G HA2 -0.171 3.790 3.960 0.001 0.000 0.227 152 G HA3 -0.171 3.790 3.960 0.001 0.000 0.227 152 G C 1.012 175.870 174.900 -0.071 0.000 1.175 152 G CA 0.040 44.987 45.100 -0.255 0.000 0.781 152 G HN 0.257 nan 8.290 nan 0.000 0.542 153 N N 1.347 120.003 118.700 -0.073 0.000 2.609 153 N HA -0.087 4.654 4.740 0.001 0.000 0.190 153 N C 1.890 177.354 175.510 -0.076 0.000 1.157 153 N CA 0.726 53.753 53.050 -0.039 0.000 0.918 153 N CB -0.460 38.018 38.487 -0.014 0.000 0.978 153 N HN 0.623 nan 8.380 nan 0.000 0.448 154 I N -4.306 116.138 120.570 -0.210 0.000 3.059 154 I HA 0.203 4.374 4.170 0.001 0.000 0.270 154 I C -0.186 175.749 176.117 -0.304 0.000 1.238 154 I CA 0.004 61.140 61.300 -0.272 0.000 1.478 154 I CB -0.266 37.502 38.000 -0.388 0.000 1.097 154 I HN -0.224 nan 8.210 nan 0.000 0.455 155 F N 2.205 122.159 119.950 0.006 0.000 2.379 155 F HA 0.382 4.910 4.527 0.001 0.000 0.332 155 F C 1.382 177.168 175.800 -0.023 0.000 1.096 155 F CA -0.835 57.159 58.000 -0.011 0.000 1.105 155 F CB 1.117 40.073 39.000 -0.074 0.000 1.189 155 F HN 0.023 nan 8.300 nan 0.000 0.515 156 S N 0.341 116.150 115.700 0.183 0.000 2.634 156 S HA 0.087 4.557 4.470 0.001 0.000 0.261 156 S C 0.608 175.229 174.600 0.035 0.000 1.271 156 S CA -0.729 57.524 58.200 0.089 0.000 0.985 156 S CB 0.782 64.057 63.200 0.124 0.000 0.968 156 S HN 0.610 nan 8.310 nan 0.000 0.568 157 D N 0.022 120.354 120.400 -0.113 0.000 2.348 157 D HA 0.051 4.692 4.640 0.001 0.000 0.216 157 D C 0.815 176.906 176.300 -0.347 0.000 0.970 157 D CA 0.891 54.727 54.000 -0.274 0.000 0.889 157 D CB -0.338 40.200 40.800 -0.436 0.000 0.912 157 D HN 0.623 nan 8.370 nan 0.000 0.524 158 F N 0.226 120.197 119.950 0.034 0.000 2.765 158 F HA 0.108 4.636 4.527 0.001 0.000 0.302 158 F C 1.394 177.282 175.800 0.147 0.000 1.111 158 F CA -0.600 57.447 58.000 0.077 0.000 1.359 158 F CB -0.094 38.902 39.000 -0.007 0.000 1.097 158 F HN -0.143 nan 8.300 nan 0.000 0.577 159 C N 2.555 121.980 119.300 0.208 0.000 2.563 159 C HA 0.196 4.657 4.460 0.001 0.000 0.411 159 C C 0.415 175.501 174.990 0.160 0.000 1.386 159 C CA -0.487 58.622 59.018 0.152 0.000 1.703 159 C CB -1.218 26.528 27.740 0.011 0.000 2.596 159 C HN 0.280 nan 8.230 nan 0.000 0.605 160 I N 6.618 127.293 120.570 0.175 0.000 2.389 160 I HA 0.430 4.600 4.170 0.001 0.000 0.288 160 I C -0.570 175.632 176.117 0.141 0.000 0.999 160 I CA -0.221 61.164 61.300 0.141 0.000 1.129 160 I CB 1.272 39.359 38.000 0.145 0.000 1.288 160 I HN 0.534 nan 8.210 nan 0.000 0.444 161 F N 8.738 128.595 119.950 -0.155 0.000 2.659 161 F HA 0.649 5.177 4.527 0.001 0.000 0.342 161 F C -0.869 174.776 175.800 -0.257 0.000 1.168 161 F CA -1.006 56.868 58.000 -0.210 0.000 1.003 161 F CB 1.207 40.067 39.000 -0.234 0.000 1.267 161 F HN 0.143 nan 8.300 nan 0.000 0.463 162 V N 3.242 122.980 119.914 -0.294 0.000 3.159 162 V HA 0.693 4.814 4.120 0.001 0.000 0.308 162 V C -1.347 174.495 176.094 -0.421 0.000 1.190 162 V CA -1.252 60.764 62.300 -0.473 0.000 1.037 162 V CB 2.168 33.588 31.823 -0.672 0.000 1.060 162 V HN 0.757 nan 8.190 nan 0.000 0.437 163 R N 2.250 122.548 120.500 -0.338 0.000 2.275 163 R HA 0.579 4.920 4.340 0.001 0.000 0.326 163 R C -2.791 173.415 176.300 -0.156 0.000 0.973 163 R CA -1.896 54.059 56.100 -0.242 0.000 0.854 163 R CB 1.636 31.815 30.300 -0.200 0.000 1.156 163 R HN 0.645 nan 8.270 nan 0.000 0.487 164 P HA 0.043 nan 4.420 nan 0.000 0.271 164 P C -0.118 177.180 177.300 -0.003 0.000 1.233 164 P CA 0.027 63.116 63.100 -0.018 0.000 0.764 164 P CB 1.568 33.244 31.700 -0.039 0.000 0.825 165 S N 1.184 116.906 115.700 0.037 0.000 2.441 165 S HA 0.055 4.525 4.470 0.001 0.000 0.224 165 S C 0.860 175.477 174.600 0.027 0.000 1.043 165 S CA 0.223 58.434 58.200 0.019 0.000 0.948 165 S CB -0.390 62.821 63.200 0.018 0.000 0.810 165 S HN 0.533 nan 8.310 nan 0.000 0.504 166 S N 1.198 116.923 115.700 0.042 0.000 2.689 166 S HA 0.619 5.089 4.470 0.001 0.000 0.306 166 S C -2.704 171.928 174.600 0.053 0.000 1.104 166 S CA -1.537 56.685 58.200 0.037 0.000 0.973 166 S CB 1.247 64.460 63.200 0.023 0.000 1.121 166 S HN -0.047 nan 8.310 nan 0.000 0.523 167 P HA 0.077 nan 4.420 nan 0.000 0.226 167 P C 0.775 178.104 177.300 0.049 0.000 1.153 167 P CA 0.796 63.931 63.100 0.057 0.000 0.777 167 P CB 0.037 31.761 31.700 0.041 0.000 0.794 168 E N 0.045 120.262 120.200 0.028 0.000 2.072 168 E HA -0.166 4.184 4.350 0.001 0.000 0.191 168 E C 1.923 178.530 176.600 0.011 0.000 0.985 168 E CA 1.001 57.405 56.400 0.007 0.000 0.801 168 E CB -0.350 29.339 29.700 -0.018 0.000 0.750 168 E HN 0.388 nan 8.360 nan 0.000 0.452 169 E N 0.642 120.867 120.200 0.042 0.000 2.106 169 E HA -0.198 4.153 4.350 0.001 0.000 0.192 169 E C 1.967 178.721 176.600 0.256 0.000 0.984 169 E CA 0.857 57.331 56.400 0.123 0.000 0.806 169 E CB -0.043 29.791 29.700 0.222 0.000 0.750 169 E HN 0.327 nan 8.360 nan 0.000 0.458 170 E N 0.635 120.941 120.200 0.177 0.000 2.118 170 E HA -0.194 4.157 4.350 0.001 0.000 0.195 170 E C 1.995 178.722 176.600 0.211 0.000 0.992 170 E CA 1.072 57.585 56.400 0.187 0.000 0.804 170 E CB -0.083 29.700 29.700 0.138 0.000 0.741 170 E HN 0.208 nan 8.360 nan 0.000 0.458 171 A N 0.470 123.371 122.820 0.135 0.000 1.970 171 A HA -0.089 4.231 4.320 0.001 0.000 0.216 171 A C 2.065 179.698 177.584 0.082 0.000 1.170 171 A CA 0.798 52.891 52.037 0.092 0.000 0.645 171 A CB -0.277 18.750 19.000 0.044 0.000 0.816 171 A HN 0.118 nan 8.150 nan 0.000 0.447 172 M N -1.898 117.748 119.600 0.076 0.000 2.080 172 M HA -0.096 4.385 4.480 0.001 0.000 0.260 172 M C 2.033 178.448 176.300 0.191 0.000 1.068 172 M CA 1.906 57.223 55.300 0.028 0.000 1.109 172 M CB -0.377 32.091 32.600 -0.221 0.000 1.342 172 M HN 0.574 nan 8.290 nan 0.000 0.405 173 F N 0.632 120.728 119.950 0.244 0.000 2.102 173 F HA -0.231 4.297 4.527 0.001 0.000 0.298 173 F C 1.986 177.818 175.800 0.053 0.000 1.105 173 F CA 1.530 59.660 58.000 0.218 0.000 1.239 173 F CB -0.416 38.681 39.000 0.163 0.000 0.991 173 F HN 0.009 nan 8.300 nan 0.000 0.474 174 L N 0.703 122.014 121.223 0.147 0.000 2.042 174 L HA -0.046 4.294 4.340 0.001 0.000 0.210 174 L C 2.407 179.212 176.870 -0.109 0.000 1.076 174 L CA 2.307 57.148 54.840 0.003 0.000 0.749 174 L CB -1.464 40.651 42.059 0.093 0.000 0.893 174 L HN 0.228 nan 8.230 nan 0.000 0.432 175 G N -1.069 107.688 108.800 -0.073 0.000 2.422 175 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 175 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 175 G C 1.726 176.522 174.900 -0.172 0.000 1.146 175 G CA 0.794 45.838 45.100 -0.093 0.000 0.769 175 G HN 0.357 nan 8.290 nan 0.000 0.547 176 R N 0.432 120.776 120.500 -0.259 0.000 2.073 176 R HA 0.053 4.393 4.340 0.001 0.000 0.229 176 R C 2.593 178.478 176.300 -0.693 0.000 1.120 176 R CA 1.265 57.099 56.100 -0.445 0.000 0.967 176 R CB -1.026 29.013 30.300 -0.434 0.000 0.862 176 R HN 0.199 nan 8.270 nan 0.000 0.436 177 V N 1.383 120.908 119.914 -0.648 0.000 2.332 177 V HA -0.265 3.856 4.120 0.001 0.000 0.248 177 V C 2.583 178.591 176.094 -0.143 0.000 1.055 177 V CA 2.328 64.385 62.300 -0.405 0.000 1.038 177 V CB -0.644 30.973 31.823 -0.344 0.000 0.651 177 V HN 0.414 nan 8.190 nan 0.000 0.450 178 R N 0.141 120.545 120.500 -0.160 0.000 2.096 178 R HA -0.194 4.146 4.340 0.001 0.000 0.235 178 R C 2.229 178.498 176.300 -0.052 0.000 1.127 178 R CA 1.933 57.977 56.100 -0.092 0.000 0.968 178 R CB -0.223 30.028 30.300 -0.082 0.000 0.861 178 R HN 0.622 nan 8.270 nan 0.000 0.440 179 E N -0.313 119.845 120.200 -0.070 0.000 2.110 179 E HA -0.177 4.173 4.350 0.001 0.000 0.193 179 E C 1.811 178.507 176.600 0.159 0.000 0.988 179 E CA 1.174 57.575 56.400 0.002 0.000 0.804 179 E CB -0.113 29.572 29.700 -0.025 0.000 0.745 179 E HN 0.278 nan 8.360 nan 0.000 0.458 180 F N 0.722 120.669 119.950 -0.004 0.000 2.134 180 F HA -0.122 4.405 4.527 0.001 0.000 0.299 180 F C 2.127 177.943 175.800 0.026 0.000 1.097 180 F CA 0.890 58.925 58.000 0.059 0.000 1.264 180 F CB -0.805 38.318 39.000 0.206 0.000 1.001 180 F HN 0.028 nan 8.300 nan 0.000 0.479 181 L N -0.483 120.813 121.223 0.122 0.000 2.056 181 L HA -0.223 4.117 4.340 0.001 0.000 0.207 181 L C 2.527 179.396 176.870 -0.002 0.000 1.078 181 L CA 1.148 55.938 54.840 -0.082 0.000 0.749 181 L CB -0.590 41.335 42.059 -0.223 0.000 0.901 181 L HN 0.180 nan 8.230 nan 0.000 0.433 182 Q N -0.787 119.002 119.800 -0.018 0.000 2.079 182 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 182 Q C 2.339 178.277 176.000 -0.103 0.000 0.974 182 Q CA 1.390 57.136 55.803 -0.095 0.000 0.840 182 Q CB -0.352 28.323 28.738 -0.106 0.000 0.898 182 Q HN 0.386 nan 8.270 nan 0.000 0.430 183 V N 0.698 120.580 119.914 -0.054 0.000 2.343 183 V HA -0.255 3.866 4.120 0.001 0.000 0.247 183 V C 2.203 178.197 176.094 -0.167 0.000 1.051 183 V CA 2.146 64.356 62.300 -0.150 0.000 1.036 183 V CB -0.683 31.052 31.823 -0.146 0.000 0.654 183 V HN 0.369 nan 8.190 nan 0.000 0.451 184 H N -0.587 118.436 119.070 -0.079 0.000 2.387 184 H HA -0.154 4.402 4.556 0.001 0.000 0.299 184 H C 2.267 177.650 175.328 0.092 0.000 1.090 184 H CA 1.942 58.052 56.048 0.102 0.000 1.332 184 H CB -0.556 29.307 29.762 0.169 0.000 1.386 184 H HN 0.434 nan 8.280 nan 0.000 0.516 185 C N 0.316 119.617 119.300 0.002 0.000 2.429 185 C HA -0.122 4.338 4.460 0.001 0.000 0.277 185 C C 2.678 177.617 174.990 -0.085 0.000 1.262 185 C CA 1.088 60.082 59.018 -0.041 0.000 1.733 185 C CB -0.779 26.952 27.740 -0.014 0.000 2.010 185 C HN 0.666 nan 8.230 nan 0.000 0.483 186 Q N 0.555 120.271 119.800 -0.141 0.000 2.084 186 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 186 Q C 2.505 178.425 176.000 -0.133 0.000 0.978 186 Q CA 1.859 57.572 55.803 -0.149 0.000 0.844 186 Q CB -0.528 28.101 28.738 -0.182 0.000 0.898 186 Q HN 0.776 nan 8.270 nan 0.000 0.426 187 G N 0.859 109.556 108.800 -0.172 0.000 2.446 187 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 187 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 187 G C 1.508 176.400 174.900 -0.012 0.000 1.168 187 G CA 0.993 46.041 45.100 -0.088 0.000 0.771 187 G HN 0.439 nan 8.290 nan 0.000 0.551 188 A N 0.553 123.328 122.820 -0.075 0.000 1.902 188 A HA 0.088 4.408 4.320 0.001 0.000 0.217 188 A C 2.401 179.875 177.584 -0.183 0.000 1.181 188 A CA 1.305 53.224 52.037 -0.195 0.000 0.623 188 A CB -0.320 18.573 19.000 -0.177 0.000 0.818 188 A HN 0.383 nan 8.150 nan 0.000 0.443 189 I N -0.390 120.115 120.570 -0.108 0.000 2.439 189 I HA -0.188 3.982 4.170 0.001 0.000 0.251 189 I C 2.691 178.770 176.117 -0.063 0.000 1.139 189 I CA 0.936 62.185 61.300 -0.086 0.000 1.438 189 I CB -0.104 37.864 38.000 -0.052 0.000 1.085 189 I HN 0.329 nan 8.210 nan 0.000 0.427 190 A N 0.751 123.542 122.820 -0.049 0.000 2.119 190 A HA 0.347 4.668 4.320 0.001 0.000 0.216 190 A C 1.436 179.028 177.584 0.013 0.000 1.152 190 A CA 0.482 52.509 52.037 -0.018 0.000 0.708 190 A CB -0.467 18.522 19.000 -0.018 0.000 0.805 190 A HN 0.291 nan 8.150 nan 0.000 0.460 191 A N 0.341 123.167 122.820 0.009 0.000 2.440 191 A HA 0.552 4.872 4.320 0.001 0.000 0.251 191 A C 0.374 178.064 177.584 0.177 0.000 1.089 191 A CA -0.045 52.050 52.037 0.097 0.000 0.779 191 A CB 0.129 19.195 19.000 0.111 0.000 1.022 191 A HN 0.334 nan 8.150 nan 0.000 0.492 192 S N 2.749 118.553 115.700 0.173 0.000 2.593 192 S HA 0.615 5.085 4.470 0.001 0.000 0.297 192 S C -2.606 172.021 174.600 0.044 0.000 1.112 192 S CA -1.043 57.243 58.200 0.143 0.000 1.043 192 S CB 1.078 64.312 63.200 0.057 0.000 1.054 192 S HN 0.612 nan 8.310 nan 0.000 0.516 193 P HA 0.100 nan 4.420 nan 0.000 0.266 193 P C -0.330 176.853 177.300 -0.195 0.000 1.193 193 P CA -0.375 62.483 63.100 -0.404 0.000 0.770 193 P CB 0.211 31.699 31.700 -0.353 0.000 0.836 194 V N -0.338 119.458 119.914 -0.197 0.000 3.134 194 V HA 0.527 4.648 4.120 0.001 0.000 0.313 194 V C 0.511 176.548 176.094 -0.094 0.000 1.069 194 V CA -0.765 61.472 62.300 -0.106 0.000 1.048 194 V CB 0.833 32.607 31.823 -0.081 0.000 1.119 194 V HN 0.674 nan 8.190 nan 0.000 0.461 195 S N 1.411 117.073 115.700 -0.065 0.000 2.580 195 S HA 0.360 4.831 4.470 0.001 0.000 0.266 195 S C 1.353 175.919 174.600 -0.057 0.000 1.354 195 S CA 0.103 58.270 58.200 -0.055 0.000 1.008 195 S CB 0.711 63.886 63.200 -0.042 0.000 0.898 195 S HN 1.840 nan 8.310 nan 0.000 0.555 196 A N 0.373 123.164 122.820 -0.048 0.000 2.019 196 A HA -0.065 4.256 4.320 0.001 0.000 0.219 196 A C 2.152 179.713 177.584 -0.038 0.000 1.164 196 A CA 1.575 53.586 52.037 -0.043 0.000 0.644 196 A CB -1.017 17.961 19.000 -0.036 0.000 0.805 196 A HN 0.994 nan 8.150 nan 0.000 0.449 197 E N -0.143 120.035 120.200 -0.037 0.000 2.015 197 E HA -0.240 4.110 4.350 0.001 0.000 0.191 197 E C 2.199 178.777 176.600 -0.038 0.000 0.991 197 E CA 1.417 57.796 56.400 -0.034 0.000 0.802 197 E CB -0.189 29.491 29.700 -0.033 0.000 0.759 197 E HN 0.763 nan 8.360 nan 0.000 0.447 198 Q N 0.428 120.201 119.800 -0.045 0.000 2.135 198 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 198 Q C 2.189 178.168 176.000 -0.035 0.000 0.981 198 Q CA 1.317 57.090 55.803 -0.049 0.000 0.856 198 Q CB -0.233 28.472 28.738 -0.055 0.000 0.902 198 Q HN 0.146 nan 8.270 nan 0.000 0.425 199 K N 0.603 120.979 120.400 -0.039 0.000 2.097 199 K HA -0.200 4.121 4.320 0.001 0.000 0.206 199 K C 2.068 178.659 176.600 -0.015 0.000 1.049 199 K CA 1.097 57.364 56.287 -0.033 0.000 0.933 199 K CB 0.194 32.664 32.500 -0.050 0.000 0.717 199 K HN 0.159 nan 8.250 nan 0.000 0.442 200 Q N 0.717 120.506 119.800 -0.019 0.000 2.061 200 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 200 Q C 2.101 178.099 176.000 -0.003 0.000 0.984 200 Q CA 1.713 57.507 55.803 -0.014 0.000 0.846 200 Q CB -0.364 28.362 28.738 -0.020 0.000 0.902 200 Q HN 0.535 nan 8.270 nan 0.000 0.421 201 Q N -0.087 119.711 119.800 -0.004 0.000 2.079 201 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 201 Q C 2.290 178.313 176.000 0.038 0.000 0.974 201 Q CA 0.791 56.599 55.803 0.009 0.000 0.840 201 Q CB -0.077 28.655 28.738 -0.009 0.000 0.898 201 Q HN 0.344 nan 8.270 nan 0.000 0.430 202 I N 0.339 120.933 120.570 0.039 0.000 2.142 202 I HA -0.283 3.888 4.170 0.001 0.000 0.240 202 I C 2.212 178.374 176.117 0.075 0.000 1.078 202 I CA 0.668 62.008 61.300 0.067 0.000 1.343 202 I CB -0.203 37.832 38.000 0.057 0.000 1.046 202 I HN 0.205 nan 8.210 nan 0.000 0.405 203 L N 0.999 122.257 121.223 0.058 0.000 2.081 203 L HA -0.220 4.120 4.340 0.001 0.000 0.212 203 L C 2.479 179.407 176.870 0.095 0.000 1.080 203 L CA 2.191 57.075 54.840 0.072 0.000 0.754 203 L CB -0.862 41.221 42.059 0.040 0.000 0.893 203 L HN 0.237 nan 8.230 nan 0.000 0.433 204 A N -0.889 121.970 122.820 0.065 0.000 1.898 204 A HA -0.019 4.301 4.320 0.001 0.000 0.216 204 A C 2.365 180.028 177.584 0.131 0.000 1.181 204 A CA 1.395 53.477 52.037 0.074 0.000 0.620 204 A CB -1.485 17.533 19.000 0.031 0.000 0.819 204 A HN 0.502 nan 8.150 nan 0.000 0.442 205 G N -0.743 108.125 108.800 0.113 0.000 2.459 205 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 205 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 205 G C 1.620 176.615 174.900 0.157 0.000 1.183 205 G CA 1.057 46.228 45.100 0.119 0.000 0.776 205 G HN 0.609 nan 8.290 nan 0.000 0.552 206 Q N -0.786 119.114 119.800 0.166 0.000 2.061 206 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 206 Q C 2.334 178.493 176.000 0.265 0.000 0.984 206 Q CA 1.324 57.259 55.803 0.219 0.000 0.846 206 Q CB -0.417 28.452 28.738 0.218 0.000 0.902 206 Q HN 0.650 nan 8.270 nan 0.000 0.421 207 H N 1.064 120.216 119.070 0.136 0.000 2.319 207 H HA -0.152 4.404 4.556 0.001 0.000 0.299 207 H C 1.908 177.289 175.328 0.089 0.000 1.092 207 H CA 1.661 57.773 56.048 0.106 0.000 1.302 207 H CB -0.089 29.713 29.762 0.066 0.000 1.373 207 H HN 0.323 nan 8.280 nan 0.000 0.497 208 N N -0.172 118.656 118.700 0.214 0.000 2.043 208 N HA -0.245 4.496 4.740 0.001 0.000 0.193 208 N C 2.109 177.639 175.510 0.034 0.000 1.037 208 N CA 1.614 54.731 53.050 0.111 0.000 0.851 208 N CB -0.522 38.032 38.487 0.111 0.000 1.027 208 N HN 0.392 nan 8.380 nan 0.000 0.422 209 Y N 1.439 121.719 120.300 -0.033 0.000 2.151 209 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 209 Y C 2.715 178.545 175.900 -0.118 0.000 1.166 209 Y CA 1.946 59.998 58.100 -0.080 0.000 1.163 209 Y CB -0.595 37.847 38.460 -0.030 0.000 0.974 209 Y HN 0.220 nan 8.280 nan 0.000 0.511 210 C N -0.320 119.022 119.300 0.070 0.000 2.475 210 C HA -0.095 4.366 4.460 0.001 0.000 0.279 210 C C 2.863 177.723 174.990 -0.217 0.000 1.322 210 C CA 1.240 60.261 59.018 0.005 0.000 1.734 210 C CB -1.261 26.621 27.740 0.237 0.000 2.005 210 C HN 0.726 nan 8.230 nan 0.000 0.495 211 S N 1.223 116.773 115.700 -0.249 0.000 2.383 211 S HA -0.115 4.355 4.470 0.001 0.000 0.227 211 S C 1.735 176.157 174.600 -0.296 0.000 1.026 211 S CA 0.905 58.952 58.200 -0.256 0.000 0.981 211 S CB -0.250 62.813 63.200 -0.228 0.000 0.818 211 S HN 0.540 nan 8.310 nan 0.000 0.472 212 K N 1.447 121.654 120.400 -0.322 0.000 2.057 212 K HA 0.042 4.362 4.320 0.001 0.000 0.207 212 K C 2.304 178.512 176.600 -0.654 0.000 1.049 212 K CA 0.992 57.047 56.287 -0.386 0.000 0.931 212 K CB -0.473 31.882 32.500 -0.243 0.000 0.714 212 K HN 0.405 nan 8.250 nan 0.000 0.440 213 Q N 0.970 120.284 119.800 -0.811 0.000 2.119 213 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 213 Q C 2.194 177.676 176.000 -0.864 0.000 0.972 213 Q CA 1.246 56.366 55.803 -1.139 0.000 0.847 213 Q CB -0.094 27.431 28.738 -2.022 0.000 0.903 213 Q HN 0.458 nan 8.270 nan 0.000 0.433 214 Q N 0.470 119.940 119.800 -0.549 0.000 2.061 214 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 214 Q C 2.087 177.939 176.000 -0.246 0.000 0.984 214 Q CA 1.283 56.960 55.803 -0.210 0.000 0.846 214 Q CB -0.070 28.604 28.738 -0.108 0.000 0.902 214 Q HN 0.420 nan 8.270 nan 0.000 0.421 215 Q N -0.354 119.248 119.800 -0.330 0.000 2.291 215 Q HA -0.096 4.244 4.340 0.001 0.000 0.206 215 Q C 1.088 176.844 176.000 -0.406 0.000 0.976 215 Q CA 0.916 56.533 55.803 -0.310 0.000 0.875 215 Q CB 0.269 28.824 28.738 -0.304 0.000 0.927 215 Q HN 0.355 nan 8.270 nan 0.000 0.450 216 N N -0.661 117.664 118.700 -0.624 0.000 2.266 216 N HA -0.031 4.710 4.740 0.001 0.000 0.217 216 N C -0.412 174.785 175.510 -0.523 0.000 1.211 216 N CA -0.000 52.555 53.050 -0.824 0.000 0.881 216 N CB 0.603 37.901 38.487 -1.982 0.000 1.153 216 N HN 0.106 nan 8.380 nan 0.000 0.489 217 D N 2.060 122.233 120.400 -0.378 0.000 2.488 217 D HA -0.018 4.622 4.640 0.001 0.000 0.238 217 D C 0.759 177.066 176.300 0.012 0.000 1.138 217 D CA 0.572 54.533 54.000 -0.066 0.000 0.873 217 D CB 1.046 41.924 40.800 0.129 0.000 1.183 217 D HN 0.013 nan 8.370 nan 0.000 0.458 218 K N 1.215 121.660 120.400 0.076 0.000 2.418 218 K HA -0.050 4.270 4.320 0.001 0.000 0.195 218 K C 1.824 178.468 176.600 0.074 0.000 1.035 218 K CA 0.664 56.995 56.287 0.073 0.000 1.003 218 K CB 0.146 32.703 32.500 0.096 0.000 0.793 218 K HN 0.564 nan 8.250 nan 0.000 0.494 219 T N -0.874 113.736 114.554 0.093 0.000 3.007 219 T HA -0.148 4.203 4.350 0.001 0.000 0.270 219 T C 1.839 176.589 174.700 0.084 0.000 1.107 219 T CA 0.642 62.793 62.100 0.085 0.000 1.118 219 T CB -0.077 68.848 68.868 0.094 0.000 0.889 219 T HN 0.169 nan 8.240 nan 0.000 0.506 220 R N 0.877 121.432 120.500 0.091 0.000 2.113 220 R HA -0.138 4.202 4.340 0.001 0.000 0.244 220 R C 2.791 179.134 176.300 0.071 0.000 1.142 220 R CA 1.697 57.853 56.100 0.093 0.000 0.953 220 R CB -0.297 30.042 30.300 0.066 0.000 0.860 220 R HN 0.392 nan 8.270 nan 0.000 0.438 221 R N -0.315 120.212 120.500 0.045 0.000 2.073 221 R HA -0.115 4.226 4.340 0.001 0.000 0.234 221 R C 2.268 178.574 176.300 0.010 0.000 1.134 221 R CA 1.775 57.891 56.100 0.026 0.000 0.952 221 R CB -0.227 30.084 30.300 0.020 0.000 0.850 221 R HN 0.140 nan 8.270 nan 0.000 0.433 222 V N 1.361 121.280 119.914 0.008 0.000 2.287 222 V HA -0.276 3.845 4.120 0.001 0.000 0.248 222 V C 2.263 178.329 176.094 -0.046 0.000 1.053 222 V CA 1.779 64.064 62.300 -0.025 0.000 1.027 222 V CB -0.421 31.394 31.823 -0.014 0.000 0.646 222 V HN 0.336 nan 8.190 nan 0.000 0.447 223 L N -0.584 120.651 121.223 0.019 0.000 2.109 223 L HA -0.139 4.202 4.340 0.001 0.000 0.207 223 L C 2.536 179.454 176.870 0.079 0.000 1.086 223 L CA 1.403 56.287 54.840 0.073 0.000 0.760 223 L CB -0.681 41.508 42.059 0.216 0.000 0.910 223 L HN 0.365 nan 8.230 nan 0.000 0.437 224 E N 0.592 120.838 120.200 0.077 0.000 2.058 224 E HA -0.236 4.114 4.350 0.001 0.000 0.194 224 E C 2.159 178.747 176.600 -0.020 0.000 0.997 224 E CA 1.281 57.718 56.400 0.063 0.000 0.801 224 E CB -0.016 29.715 29.700 0.052 0.000 0.746 224 E HN 0.421 nan 8.360 nan 0.000 0.450 225 K N 0.162 120.522 120.400 -0.067 0.000 2.148 225 K HA -0.077 4.244 4.320 0.001 0.000 0.204 225 K C 2.073 178.535 176.600 -0.229 0.000 1.050 225 K CA 0.975 57.193 56.287 -0.116 0.000 0.942 225 K CB -0.008 32.432 32.500 -0.100 0.000 0.724 225 K HN 0.056 nan 8.250 nan 0.000 0.446 226 A N 0.099 122.698 122.820 -0.368 0.000 1.903 226 A HA 0.027 4.348 4.320 0.001 0.000 0.213 226 A C 1.405 178.417 177.584 -0.954 0.000 1.185 226 A CA 0.952 52.520 52.037 -0.782 0.000 0.628 226 A CB -0.055 18.267 19.000 -1.130 0.000 0.830 226 A HN 0.262 nan 8.150 nan 0.000 0.446 227 F N -1.713 118.060 119.950 -0.294 0.000 2.856 227 F HA 0.450 4.977 4.527 0.001 0.000 0.338 227 F C 1.011 176.731 175.800 -0.133 0.000 1.100 227 F CA 0.382 58.152 58.000 -0.384 0.000 1.150 227 F CB 1.009 39.435 39.000 -0.957 0.000 1.101 227 F HN 0.460 nan 8.300 nan 0.000 0.548 228 G N 0.525 109.381 108.800 0.093 0.000 2.662 228 G HA2 -0.143 3.817 3.960 0.001 0.000 0.686 228 G HA3 -0.143 3.817 3.960 0.001 0.000 0.686 228 G C 0.268 175.278 174.900 0.184 0.000 1.271 228 G CA -0.624 44.550 45.100 0.123 0.000 0.816 228 G HN -0.151 nan 8.290 nan 0.000 0.608 229 V N 0.504 120.498 119.914 0.132 0.000 2.295 229 V HA -0.112 4.009 4.120 0.001 0.000 0.246 229 V C 2.595 178.778 176.094 0.148 0.000 1.049 229 V CA 2.952 65.325 62.300 0.122 0.000 1.024 229 V CB -0.624 31.244 31.823 0.075 0.000 0.648 229 V HN 0.770 nan 8.190 nan 0.000 0.447 230 D N -1.561 118.930 120.400 0.150 0.000 2.123 230 D HA -0.178 4.463 4.640 0.001 0.000 0.200 230 D C 1.662 178.062 176.300 0.166 0.000 0.976 230 D CA 1.060 55.138 54.000 0.129 0.000 0.831 230 D CB -0.273 40.587 40.800 0.099 0.000 0.974 230 D HN 0.601 nan 8.370 nan 0.000 0.469 231 W N 1.739 123.071 121.300 0.054 0.000 2.335 231 W HA -0.201 4.459 4.660 0.000 0.000 0.311 231 W C 2.356 178.925 176.519 0.082 0.000 1.213 231 W CA 2.350 59.724 57.345 0.049 0.000 1.274 231 W CB -0.179 29.309 29.460 0.047 0.000 1.148 231 W HN -0.034 nan 8.180 nan 0.000 0.498 232 A N -0.054 123.083 122.820 0.528 0.000 1.933 232 A HA -0.255 4.066 4.320 0.001 0.000 0.218 232 A C 1.757 179.454 177.584 0.189 0.000 1.175 232 A CA 2.116 54.389 52.037 0.393 0.000 0.628 232 A CB -1.032 18.151 19.000 0.306 0.000 0.814 232 A HN 0.422 nan 8.150 nan 0.000 0.444 233 E N 0.906 121.180 120.200 0.123 0.000 2.077 233 E HA -0.212 4.138 4.350 0.001 0.000 0.193 233 E C 1.913 178.518 176.600 0.007 0.000 0.989 233 E CA 1.730 58.166 56.400 0.060 0.000 0.800 233 E CB -0.449 29.277 29.700 0.044 0.000 0.746 233 E HN 0.650 nan 8.360 nan 0.000 0.452 234 N N -0.964 117.705 118.700 -0.051 0.000 2.188 234 N HA -0.204 4.536 4.740 0.001 0.000 0.184 234 N C 1.848 177.245 175.510 -0.189 0.000 1.018 234 N CA 1.193 54.158 53.050 -0.140 0.000 0.858 234 N CB -0.262 38.095 38.487 -0.217 0.000 0.989 234 N HN 0.313 nan 8.380 nan 0.000 0.426 235 Y N 1.186 121.262 120.300 -0.373 0.000 2.200 235 Y HA -0.040 4.510 4.550 0.001 0.000 0.290 235 Y C 2.562 178.370 175.900 -0.155 0.000 1.137 235 Y CA 1.401 59.282 58.100 -0.365 0.000 1.163 235 Y CB -0.091 38.097 38.460 -0.452 0.000 0.988 235 Y HN 0.013 nan 8.280 nan 0.000 0.518 236 M N -0.490 119.177 119.600 0.111 0.000 2.159 236 M HA -0.165 4.315 4.480 0.001 0.000 0.263 236 M C 2.105 178.429 176.300 0.040 0.000 1.063 236 M CA 2.193 57.560 55.300 0.111 0.000 1.110 236 M CB -1.617 31.073 32.600 0.151 0.000 1.374 236 M HN 0.470 nan 8.290 nan 0.000 0.411 237 T N -3.798 110.743 114.554 -0.021 0.000 3.057 237 T HA 0.035 4.385 4.350 0.001 0.000 0.254 237 T C 1.534 176.178 174.700 -0.093 0.000 1.094 237 T CA 1.196 63.277 62.100 -0.032 0.000 1.088 237 T CB -0.380 68.469 68.868 -0.033 0.000 0.934 237 T HN 0.462 nan 8.240 nan 0.000 0.497 238 T N -1.786 112.668 114.554 -0.167 0.000 2.959 238 T HA 0.364 4.715 4.350 0.001 0.000 0.254 238 T C 1.530 176.057 174.700 -0.288 0.000 1.003 238 T CA 0.145 62.127 62.100 -0.198 0.000 0.950 238 T CB 0.164 68.922 68.868 -0.182 0.000 1.090 238 T HN 0.188 nan 8.240 nan 0.000 0.503 239 V N 0.465 120.122 119.914 -0.428 0.000 2.854 239 V HA 0.389 4.510 4.120 0.001 0.000 0.236 239 V C 2.361 178.152 176.094 -0.505 0.000 1.157 239 V CA 0.253 62.201 62.300 -0.587 0.000 1.187 239 V CB -0.118 31.087 31.823 -1.029 0.000 0.949 239 V HN 0.287 nan 8.190 nan 0.000 0.488 240 L N -1.190 119.758 121.223 -0.458 0.000 2.102 240 L HA 0.124 4.464 4.340 0.001 0.000 0.202 240 L C 0.704 177.264 176.870 -0.518 0.000 1.076 240 L CA 1.639 56.203 54.840 -0.460 0.000 0.761 240 L CB 0.047 41.740 42.059 -0.609 0.000 0.921 240 L HN 0.319 nan 8.230 nan 0.000 0.444 241 F N 0.103 120.114 119.950 0.101 0.000 2.566 241 F HA 0.162 4.689 4.527 0.001 0.000 0.347 241 F C -0.196 175.594 175.800 -0.016 0.000 1.515 241 F CA -1.818 56.287 58.000 0.175 0.000 1.103 241 F CB 0.028 39.113 39.000 0.141 0.000 1.385 241 F HN 0.001 nan 8.300 nan 0.000 0.560 242 D N 1.074 121.423 120.400 -0.086 0.000 2.424 242 D HA 0.094 4.734 4.640 0.001 0.000 0.244 242 D C 0.270 176.509 176.300 -0.102 0.000 1.134 242 D CA -0.119 53.801 54.000 -0.133 0.000 0.881 242 D CB 1.447 42.118 40.800 -0.215 0.000 1.191 242 D HN 0.244 nan 8.370 nan 0.000 0.445 243 L N 2.675 123.876 121.223 -0.037 0.000 2.453 243 L HA 0.046 4.387 4.340 0.001 0.000 0.272 243 L C -0.683 176.201 176.870 0.024 0.000 1.182 243 L CA -1.375 53.474 54.840 0.015 0.000 0.858 243 L CB 0.300 42.386 42.059 0.045 0.000 1.120 243 L HN 0.298 nan 8.230 nan 0.000 0.474 244 P HA -0.164 nan 4.420 nan 0.000 0.215 244 P C 0.396 177.728 177.300 0.052 0.000 1.157 244 P CA 1.308 64.453 63.100 0.074 0.000 0.874 244 P CB 0.287 32.066 31.700 0.132 0.000 0.790 245 E N 0.000 120.239 120.200 0.065 0.000 2.725 245 E HA 0.000 4.350 4.350 0.001 0.000 0.291 245 E CA 0.000 56.425 56.400 0.041 0.000 0.976 245 E CB 0.000 29.724 29.700 0.039 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440