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 1uwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 S N 0.542 116.282 115.700 0.067 0.000 2.664 2 S HA 0.620 5.069 4.470 -0.034 0.000 0.262 2 S C -0.745 174.002 174.600 0.246 0.000 1.229 2 S CA -0.053 58.236 58.200 0.150 0.000 1.151 2 S CB 0.341 63.612 63.200 0.119 0.000 1.054 2 S HN 0.876 nan 8.310 nan 0.000 0.483 3 T N 4.682 119.360 114.554 0.207 0.000 2.749 3 T HA 0.294 4.623 4.350 -0.034 0.000 0.287 3 T C -0.237 174.501 174.700 0.063 0.000 0.970 3 T CA -0.399 61.781 62.100 0.132 0.000 0.980 3 T CB 1.260 70.168 68.868 0.066 0.000 0.924 3 T HN 0.602 nan 8.240 nan 0.000 0.456 4 Q N 2.550 122.300 119.800 -0.084 0.000 2.297 4 Q HA 0.411 4.730 4.340 -0.034 0.000 0.267 4 Q C 0.257 176.085 176.000 -0.286 0.000 1.006 4 Q CA 0.410 55.913 55.803 -0.500 0.000 0.896 4 Q CB 0.394 28.878 28.738 -0.424 0.000 1.186 4 Q HN 1.065 nan 8.270 nan 0.000 0.392 5 G N 3.807 112.420 108.800 -0.311 0.000 2.907 5 G HA2 -0.094 3.845 3.960 -0.034 0.000 0.686 5 G HA3 -0.094 3.845 3.960 -0.034 0.000 0.686 5 G C -0.591 174.305 174.900 -0.006 0.000 1.115 5 G CA -0.252 44.765 45.100 -0.139 0.000 0.760 5 G HN 0.925 nan 8.290 nan 0.000 0.620 6 I N -0.930 119.669 120.570 0.048 0.000 3.108 6 I HA 0.917 5.066 4.170 -0.034 0.000 0.312 6 I C 0.642 176.802 176.117 0.073 0.000 1.095 6 I CA -0.712 60.659 61.300 0.119 0.000 1.000 6 I CB 2.149 40.286 38.000 0.229 0.000 1.229 6 I HN 1.101 nan 8.210 nan 0.000 0.454 7 S N 0.872 116.621 115.700 0.083 0.000 2.584 7 S HA 0.121 4.570 4.470 -0.034 0.000 0.270 7 S C 0.766 175.403 174.600 0.061 0.000 1.346 7 S CA 0.060 58.292 58.200 0.053 0.000 1.018 7 S CB 1.437 64.667 63.200 0.051 0.000 0.899 7 S HN 0.832 nan 8.310 nan 0.000 0.542 8 E N 0.831 121.051 120.200 0.033 0.000 2.110 8 E HA -0.138 4.192 4.350 -0.034 0.000 0.193 8 E C 1.442 178.079 176.600 0.062 0.000 0.988 8 E CA 1.751 58.181 56.400 0.049 0.000 0.804 8 E CB -0.412 29.296 29.700 0.013 0.000 0.745 8 E HN 0.887 nan 8.360 nan 0.000 0.458 9 D N -1.037 119.379 120.400 0.026 0.000 2.097 9 D HA -0.166 4.453 4.640 -0.034 0.000 0.195 9 D C 1.835 178.118 176.300 -0.028 0.000 0.989 9 D CA 1.081 55.078 54.000 -0.004 0.000 0.827 9 D CB -0.116 40.680 40.800 -0.006 0.000 0.966 9 D HN 0.218 nan 8.370 nan 0.000 0.456 10 L N -0.334 120.886 121.223 -0.004 0.000 2.056 10 L HA -0.107 4.213 4.340 -0.034 0.000 0.207 10 L C 2.033 178.858 176.870 -0.075 0.000 1.078 10 L CA 1.628 56.436 54.840 -0.053 0.000 0.749 10 L CB -1.187 40.869 42.059 -0.004 0.000 0.901 10 L HN 0.213 nan 8.230 nan 0.000 0.433 11 Y N 0.630 120.865 120.300 -0.109 0.000 2.128 11 Y HA -0.315 4.217 4.550 -0.029 0.000 0.284 11 Y C 2.427 178.178 175.900 -0.248 0.000 1.154 11 Y CA 2.225 60.232 58.100 -0.156 0.000 1.149 11 Y CB -0.401 38.005 38.460 -0.090 0.000 0.976 11 Y HN 0.363 nan 8.280 nan 0.000 0.505 12 N N 0.263 118.868 118.700 -0.158 0.000 2.149 12 N HA -0.194 4.525 4.740 -0.034 0.000 0.188 12 N C 1.950 177.254 175.510 -0.344 0.000 1.019 12 N CA 1.514 54.414 53.050 -0.250 0.000 0.857 12 N CB -0.473 37.948 38.487 -0.111 0.000 0.997 12 N HN 0.282 nan 8.380 nan 0.000 0.426 13 R N 1.284 121.602 120.500 -0.304 0.000 2.075 13 R HA 0.093 4.413 4.340 -0.034 0.000 0.232 13 R C 2.149 178.184 176.300 -0.442 0.000 1.126 13 R CA 0.919 56.801 56.100 -0.362 0.000 0.963 13 R CB -0.685 29.426 30.300 -0.316 0.000 0.858 13 R HN 0.208 nan 8.270 nan 0.000 0.435 14 L N -0.446 120.537 121.223 -0.399 0.000 2.046 14 L HA -0.153 4.166 4.340 -0.034 0.000 0.208 14 L C 2.303 178.901 176.870 -0.454 0.000 1.077 14 L CA 1.197 55.882 54.840 -0.259 0.000 0.747 14 L CB -0.608 41.349 42.059 -0.171 0.000 0.896 14 L HN 0.046 nan 8.230 nan 0.000 0.432 15 V N -0.083 119.313 119.914 -0.864 0.000 2.343 15 V HA -0.277 3.823 4.120 -0.034 0.000 0.247 15 V C 2.548 178.312 176.094 -0.551 0.000 1.051 15 V CA 1.869 63.651 62.300 -0.863 0.000 1.036 15 V CB -0.480 30.796 31.823 -0.912 0.000 0.654 15 V HN 0.512 nan 8.190 nan 0.000 0.451 16 E N -0.222 119.701 120.200 -0.461 0.000 2.038 16 E HA -0.250 4.079 4.350 -0.034 0.000 0.195 16 E C 2.287 178.650 176.600 -0.395 0.000 1.000 16 E CA 1.578 57.747 56.400 -0.385 0.000 0.803 16 E CB -0.086 29.413 29.700 -0.335 0.000 0.750 16 E HN 0.382 nan 8.360 nan 0.000 0.448 17 M N 0.186 119.557 119.600 -0.383 0.000 2.229 17 M HA -0.077 4.383 4.480 -0.034 0.000 0.264 17 M C 2.401 178.435 176.300 -0.443 0.000 1.063 17 M CA 1.204 56.341 55.300 -0.271 0.000 1.114 17 M CB -0.930 31.558 32.600 -0.187 0.000 1.387 17 M HN 0.186 nan 8.290 nan 0.000 0.420 18 A N 0.030 122.347 122.820 -0.838 0.000 1.933 18 A HA -0.132 4.167 4.320 -0.034 0.000 0.218 18 A C 2.305 179.410 177.584 -0.798 0.000 1.175 18 A CA 2.180 53.452 52.037 -1.274 0.000 0.628 18 A CB -1.047 17.413 19.000 -0.900 0.000 0.814 18 A HN 0.461 nan 8.150 nan 0.000 0.444 19 T N 0.504 114.640 114.554 -0.697 0.000 2.708 19 T HA -0.128 4.202 4.350 -0.034 0.000 0.266 19 T C 1.802 176.111 174.700 -0.652 0.000 1.037 19 T CA 1.612 63.204 62.100 -0.847 0.000 1.146 19 T CB -0.455 67.991 68.868 -0.703 0.000 0.865 19 T HN 0.439 nan 8.240 nan 0.000 0.435 20 I N 1.111 121.426 120.570 -0.425 0.000 2.163 20 I HA -0.200 3.949 4.170 -0.034 0.000 0.243 20 I C 2.741 178.739 176.117 -0.197 0.000 1.085 20 I CA 1.064 62.205 61.300 -0.266 0.000 1.347 20 I CB -0.420 37.462 38.000 -0.198 0.000 1.044 20 I HN 0.178 nan 8.210 nan 0.000 0.408 21 S N 0.022 115.597 115.700 -0.208 0.000 2.368 21 S HA -0.183 4.267 4.470 -0.034 0.000 0.225 21 S C 1.959 176.557 174.600 -0.003 0.000 1.030 21 S CA 1.114 59.277 58.200 -0.062 0.000 0.999 21 S CB -0.181 62.996 63.200 -0.038 0.000 0.844 21 S HN 0.429 nan 8.310 nan 0.000 0.459 22 Q N 0.612 120.283 119.800 -0.215 0.000 2.245 22 Q HA 0.182 4.501 4.340 -0.034 0.000 0.201 22 Q C 2.284 178.376 176.000 0.154 0.000 0.955 22 Q CA 1.000 56.731 55.803 -0.121 0.000 0.870 22 Q CB -0.500 27.933 28.738 -0.508 0.000 0.945 22 Q HN 0.570 nan 8.270 nan 0.000 0.461 23 A N 0.828 123.671 122.820 0.037 0.000 2.066 23 A HA 0.088 4.387 4.320 -0.034 0.000 0.218 23 A C 2.199 179.871 177.584 0.145 0.000 1.157 23 A CA 1.166 53.362 52.037 0.265 0.000 0.670 23 A CB -0.318 18.778 19.000 0.160 0.000 0.804 23 A HN 0.299 nan 8.150 nan 0.000 0.453 24 A N -1.451 121.436 122.820 0.112 0.000 2.125 24 A HA -0.032 4.268 4.320 -0.034 0.000 0.219 24 A C 1.719 179.443 177.584 0.233 0.000 1.156 24 A CA 1.079 53.203 52.037 0.146 0.000 0.671 24 A CB -0.733 18.365 19.000 0.164 0.000 0.794 24 A HN 0.606 nan 8.150 nan 0.000 0.459 25 Y N -1.300 119.116 120.300 0.194 0.000 2.544 25 Y HA 0.323 4.848 4.550 -0.042 0.000 0.286 25 Y C 1.570 177.572 175.900 0.170 0.000 1.141 25 Y CA 0.710 58.925 58.100 0.192 0.000 1.299 25 Y CB 0.222 38.776 38.460 0.156 0.000 1.030 25 Y HN 0.293 nan 8.280 nan 0.000 0.543 26 A N -0.288 122.701 122.820 0.282 0.000 3.176 26 A HA 0.331 4.630 4.320 -0.034 0.000 0.265 26 A C -0.289 177.359 177.584 0.107 0.000 0.936 26 A CA -0.395 51.747 52.037 0.174 0.000 1.033 26 A CB -0.266 18.807 19.000 0.121 0.000 1.158 26 A HN 0.287 nan 8.150 nan 0.000 0.485 27 D N 0.455 120.946 120.400 0.153 0.000 2.751 27 D HA -0.195 4.425 4.640 -0.034 0.000 0.233 27 D C 0.427 176.595 176.300 -0.220 0.000 1.149 27 D CA 1.415 55.461 54.000 0.077 0.000 0.682 27 D CB -1.419 39.467 40.800 0.143 0.000 1.068 27 D HN 0.933 nan 8.370 nan 0.000 0.429 28 L N -2.849 118.169 121.223 -0.342 0.000 3.717 28 L HA -0.275 4.044 4.340 -0.034 0.000 0.411 28 L C 1.248 178.041 176.870 -0.129 0.000 1.233 28 L CA 0.609 55.233 54.840 -0.361 0.000 0.917 28 L CB -2.422 39.219 42.059 -0.696 0.000 1.902 28 L HN 0.617 nan 8.230 nan 0.000 0.894 29 c N -1.019 117.571 118.600 -0.017 0.000 2.596 29 c HA 0.238 4.787 4.570 -0.034 0.000 0.414 29 c C 1.634 175.792 174.090 0.113 0.000 1.396 29 c CA 0.042 56.370 56.329 -0.001 0.000 1.698 29 c CB 0.286 42.759 42.510 -0.062 0.000 2.572 29 c HN 0.771 nan 8.230 nan 0.000 0.604 30 N N 0.628 119.349 118.700 0.036 0.000 2.721 30 N HA -0.202 4.518 4.740 -0.034 0.000 0.249 30 N C -0.037 175.587 175.510 0.189 0.000 1.072 30 N CA 1.422 54.529 53.050 0.095 0.000 0.710 30 N CB -1.398 37.103 38.487 0.023 0.000 0.993 30 N HN 1.014 nan 8.380 nan 0.000 0.547 31 I N -2.925 117.681 120.570 0.061 0.000 3.004 31 I HA 0.431 4.580 4.170 -0.034 0.000 0.287 31 I C -1.487 174.606 176.117 -0.040 0.000 1.144 31 I CA -1.681 59.605 61.300 -0.024 0.000 1.353 31 I CB 0.152 38.089 38.000 -0.106 0.000 1.417 31 I HN -0.173 nan 8.210 nan 0.000 0.602 32 P HA -0.012 nan 4.420 nan 0.000 0.264 32 P C 0.584 177.845 177.300 -0.065 0.000 1.179 32 P CA 0.148 63.203 63.100 -0.074 0.000 0.763 32 P CB 0.612 32.248 31.700 -0.107 0.000 0.806 33 S N 0.519 116.188 115.700 -0.052 0.000 2.440 33 S HA -0.164 4.285 4.470 -0.034 0.000 0.238 33 S C 1.405 175.974 174.600 -0.050 0.000 1.010 33 S CA 1.579 59.752 58.200 -0.045 0.000 0.972 33 S CB -1.410 61.768 63.200 -0.036 0.000 0.774 33 S HN 0.624 nan 8.310 nan 0.000 0.501 34 T N -0.313 114.204 114.554 -0.062 0.000 3.215 34 T HA 0.381 4.711 4.350 -0.034 0.000 0.254 34 T C 0.383 175.043 174.700 -0.067 0.000 1.149 34 T CA -0.133 61.929 62.100 -0.063 0.000 1.042 34 T CB -0.726 68.096 68.868 -0.076 0.000 0.966 34 T HN 0.434 nan 8.240 nan 0.000 0.534 35 I N 1.691 122.220 120.570 -0.068 0.000 2.433 35 I HA 0.399 4.549 4.170 -0.034 0.000 0.292 35 I C -0.380 175.700 176.117 -0.060 0.000 1.001 35 I CA -1.403 59.854 61.300 -0.072 0.000 1.119 35 I CB 1.886 39.832 38.000 -0.090 0.000 1.289 35 I HN 0.016 nan 8.210 nan 0.000 0.438 36 I N 5.964 126.504 120.570 -0.052 0.000 2.315 36 I HA 0.226 4.376 4.170 -0.034 0.000 0.291 36 I C 0.228 176.323 176.117 -0.037 0.000 1.006 36 I CA -0.625 60.652 61.300 -0.037 0.000 1.265 36 I CB 1.036 39.021 38.000 -0.025 0.000 1.387 36 I HN 0.476 nan 8.210 nan 0.000 0.475 37 K N 4.997 125.375 120.400 -0.037 0.000 2.312 37 K HA 0.422 4.722 4.320 -0.034 0.000 0.287 37 K C 0.636 177.258 176.600 0.037 0.000 1.062 37 K CA -0.245 56.025 56.287 -0.029 0.000 0.934 37 K CB 1.280 33.737 32.500 -0.071 0.000 1.027 37 K HN 0.805 nan 8.250 nan 0.000 0.478 38 G N 2.316 111.163 108.800 0.078 0.000 2.782 38 G HA2 0.133 4.072 3.960 -0.034 0.000 0.201 38 G HA3 0.133 4.072 3.960 -0.034 0.000 0.201 38 G C -0.623 174.381 174.900 0.173 0.000 1.374 38 G CA -0.553 44.609 45.100 0.104 0.000 1.039 38 G HN 0.573 nan 8.290 nan 0.000 0.576 39 E N 0.106 120.382 120.200 0.128 0.000 2.383 39 E HA 0.198 4.527 4.350 -0.034 0.000 0.264 39 E C -0.342 176.303 176.600 0.075 0.000 1.050 39 E CA -0.267 56.194 56.400 0.100 0.000 0.896 39 E CB 1.066 30.797 29.700 0.051 0.000 0.982 39 E HN 0.218 nan 8.360 nan 0.000 0.424 40 K N 2.444 122.821 120.400 -0.039 0.000 2.350 40 K HA 0.163 4.462 4.320 -0.034 0.000 0.279 40 K C -0.885 175.578 176.600 -0.229 0.000 1.027 40 K CA 0.112 56.181 56.287 -0.363 0.000 0.969 40 K CB 0.329 32.609 32.500 -0.367 0.000 0.954 40 K HN 0.329 nan 8.250 nan 0.000 0.474 41 I N 5.051 125.446 120.570 -0.292 0.000 2.336 41 I HA 0.313 4.462 4.170 -0.034 0.000 0.292 41 I C -1.013 175.079 176.117 -0.042 0.000 0.991 41 I CA -0.862 60.373 61.300 -0.109 0.000 1.227 41 I CB 0.931 38.896 38.000 -0.059 0.000 1.366 41 I HN 0.574 nan 8.210 nan 0.000 0.466 42 Y N 7.184 127.411 120.300 -0.122 0.000 2.480 42 Y HA 0.374 4.902 4.550 -0.036 0.000 0.329 42 Y C -1.576 174.289 175.900 -0.059 0.000 1.127 42 Y CA -1.005 57.032 58.100 -0.104 0.000 1.037 42 Y CB 1.506 39.888 38.460 -0.131 0.000 1.320 42 Y HN 0.589 nan 8.280 nan 0.000 0.446 43 N N 3.896 122.118 118.700 -0.797 0.000 2.296 43 N HA 0.510 5.229 4.740 -0.034 0.000 0.294 43 N C -0.235 174.673 175.510 -1.002 0.000 1.033 43 N CA 0.407 53.038 53.050 -0.698 0.000 0.839 43 N CB 2.444 40.732 38.487 -0.331 0.000 1.395 43 N HN 0.896 nan 8.380 nan 0.000 0.479 44 A N 3.053 125.478 122.820 -0.659 0.000 2.014 44 A HA -0.088 4.211 4.320 -0.034 0.000 0.218 44 A C 1.702 179.189 177.584 -0.162 0.000 1.163 44 A CA 1.241 53.082 52.037 -0.327 0.000 0.652 44 A CB -0.095 18.884 19.000 -0.036 0.000 0.808 44 A HN 0.757 nan 8.150 nan 0.000 0.449 45 Q N -0.452 119.255 119.800 -0.155 0.000 2.123 45 Q HA -0.059 4.260 4.340 -0.034 0.000 0.199 45 Q C 2.078 178.035 176.000 -0.072 0.000 0.966 45 Q CA 2.051 57.802 55.803 -0.087 0.000 0.845 45 Q CB -0.344 28.347 28.738 -0.078 0.000 0.907 45 Q HN 0.794 nan 8.270 nan 0.000 0.439 46 T N -3.646 110.844 114.554 -0.107 0.000 3.022 46 T HA 0.110 4.439 4.350 -0.034 0.000 0.250 46 T C 0.365 175.041 174.700 -0.040 0.000 1.060 46 T CA 0.396 62.462 62.100 -0.057 0.000 1.013 46 T CB 0.122 68.957 68.868 -0.054 0.000 0.982 46 T HN 0.209 nan 8.240 nan 0.000 0.508 47 D N 0.574 120.914 120.400 -0.099 0.000 2.837 47 D HA -0.141 4.479 4.640 -0.034 0.000 0.230 47 D C -0.659 175.652 176.300 0.018 0.000 1.152 47 D CA 0.195 54.187 54.000 -0.014 0.000 0.736 47 D CB -1.647 39.207 40.800 0.090 0.000 1.084 47 D HN 0.445 nan 8.370 nan 0.000 0.429 48 I N 1.263 121.804 120.570 -0.049 0.000 2.471 48 I HA 0.172 4.321 4.170 -0.034 0.000 0.286 48 I C 0.839 176.998 176.117 0.070 0.000 1.079 48 I CA 0.273 61.590 61.300 0.029 0.000 1.398 48 I CB 0.465 38.479 38.000 0.022 0.000 1.403 48 I HN 0.151 nan 8.210 nan 0.000 0.530 49 N N 4.578 123.347 118.700 0.115 0.000 2.284 49 N HA 0.734 5.454 4.740 -0.034 0.000 0.300 49 N C -0.118 175.389 175.510 -0.005 0.000 1.047 49 N CA -0.367 52.699 53.050 0.027 0.000 0.821 49 N CB 3.016 41.495 38.487 -0.013 0.000 1.337 49 N HN 0.819 nan 8.380 nan 0.000 0.482 50 G N 0.661 109.316 108.800 -0.242 0.000 2.606 50 G HA2 0.575 4.514 3.960 -0.034 0.000 0.300 50 G HA3 0.575 4.514 3.960 -0.034 0.000 0.300 50 G C -2.112 172.553 174.900 -0.392 0.000 1.360 50 G CA -0.569 44.403 45.100 -0.213 0.000 0.783 50 G HN 0.391 nan 8.290 nan 0.000 0.484 51 W N -0.634 120.557 121.300 -0.183 0.000 3.167 51 W HA 0.530 5.162 4.660 -0.047 0.000 0.324 51 W C -1.087 175.345 176.519 -0.145 0.000 1.230 51 W CA -0.775 56.502 57.345 -0.114 0.000 1.184 51 W CB 2.322 31.739 29.460 -0.073 0.000 1.414 51 W HN 0.485 nan 8.180 nan 0.000 0.551 52 I N 2.831 123.493 120.570 0.153 0.000 2.385 52 I HA 0.490 4.639 4.170 -0.034 0.000 0.294 52 I C -0.785 175.385 176.117 0.088 0.000 0.988 52 I CA -0.401 60.946 61.300 0.078 0.000 1.265 52 I CB 0.845 38.876 38.000 0.051 0.000 1.388 52 I HN 0.231 nan 8.210 nan 0.000 0.480 53 L N 6.697 127.940 121.223 0.033 0.000 2.359 53 L HA 0.657 4.976 4.340 -0.034 0.000 0.256 53 L C -0.662 176.196 176.870 -0.020 0.000 1.026 53 L CA -0.955 53.882 54.840 -0.004 0.000 0.828 53 L CB 2.120 44.157 42.059 -0.038 0.000 1.406 53 L HN 0.511 nan 8.230 nan 0.000 0.413 54 R N 0.483 120.959 120.500 -0.041 0.000 2.564 54 R HA 0.321 4.640 4.340 -0.034 0.000 0.284 54 R C -1.916 174.352 176.300 -0.053 0.000 1.031 54 R CA -0.551 55.517 56.100 -0.052 0.000 0.904 54 R CB 1.862 32.084 30.300 -0.129 0.000 1.199 54 R HN 0.626 nan 8.270 nan 0.000 0.443 55 D N 2.989 123.358 120.400 -0.051 0.000 2.460 55 D HA 0.130 4.750 4.640 -0.034 0.000 0.232 55 D C -0.149 176.083 176.300 -0.112 0.000 1.079 55 D CA -0.277 53.672 54.000 -0.084 0.000 0.864 55 D CB 1.380 42.115 40.800 -0.108 0.000 1.048 55 D HN 0.528 nan 8.370 nan 0.000 0.523 56 D N 1.906 122.269 120.400 -0.062 0.000 2.183 56 D HA -0.102 4.518 4.640 -0.034 0.000 0.203 56 D C 1.497 177.715 176.300 -0.138 0.000 0.969 56 D CA 0.943 54.918 54.000 -0.041 0.000 0.842 56 D CB 0.371 41.206 40.800 0.059 0.000 0.957 56 D HN 0.421 nan 8.370 nan 0.000 0.484 57 T N 0.767 115.256 114.554 -0.108 0.000 2.652 57 T HA -0.138 4.191 4.350 -0.034 0.000 0.267 57 T C 2.016 176.628 174.700 -0.147 0.000 1.039 57 T CA 1.851 63.889 62.100 -0.103 0.000 1.153 57 T CB -0.183 68.637 68.868 -0.080 0.000 0.863 57 T HN 0.198 nan 8.240 nan 0.000 0.428 58 S N 0.242 115.835 115.700 -0.178 0.000 2.605 58 S HA 0.227 4.676 4.470 -0.034 0.000 0.217 58 S C 0.395 174.818 174.600 -0.295 0.000 0.958 58 S CA -0.297 57.790 58.200 -0.188 0.000 0.919 58 S CB -0.415 62.696 63.200 -0.148 0.000 0.780 58 S HN 0.485 nan 8.310 nan 0.000 0.507 59 K N 1.721 121.806 120.400 -0.526 0.000 3.419 59 K HA -0.188 4.112 4.320 -0.034 0.000 0.272 59 K C -0.558 175.615 176.600 -0.712 0.000 0.973 59 K CA 1.159 56.780 56.287 -1.111 0.000 0.749 59 K CB -1.789 30.238 32.500 -0.789 0.000 1.403 59 K HN 0.942 nan 8.250 nan 0.000 0.456 60 E N 0.158 120.117 120.200 -0.402 0.000 2.331 60 E HA 0.518 4.848 4.350 -0.034 0.000 0.275 60 E C -0.734 175.909 176.600 0.072 0.000 0.895 60 E CA -1.096 55.267 56.400 -0.062 0.000 0.753 60 E CB 1.549 31.219 29.700 -0.051 0.000 1.216 60 E HN 0.167 nan 8.360 nan 0.000 0.434 61 I N 3.407 124.044 120.570 0.111 0.000 2.304 61 I HA 0.307 4.456 4.170 -0.034 0.000 0.291 61 I C -0.401 175.735 176.117 0.032 0.000 1.018 61 I CA -0.594 60.741 61.300 0.058 0.000 1.260 61 I CB 0.709 38.734 38.000 0.042 0.000 1.390 61 I HN 0.431 nan 8.210 nan 0.000 0.475 62 I N 5.729 126.307 120.570 0.013 0.000 2.354 62 I HA 0.326 4.476 4.170 -0.034 0.000 0.292 62 I C -0.097 176.023 176.117 0.004 0.000 0.989 62 I CA -0.285 61.023 61.300 0.013 0.000 1.188 62 I CB 1.712 39.702 38.000 -0.017 0.000 1.342 62 I HN 0.445 nan 8.210 nan 0.000 0.457 63 T N 5.814 120.371 114.554 0.005 0.000 2.779 63 T HA 0.441 4.770 4.350 -0.034 0.000 0.280 63 T C -0.612 174.012 174.700 -0.125 0.000 0.987 63 T CA -0.438 61.616 62.100 -0.076 0.000 0.966 63 T CB 1.831 70.669 68.868 -0.050 0.000 0.933 63 T HN 0.316 nan 8.240 nan 0.000 0.442 64 V N 4.764 124.559 119.914 -0.199 0.000 2.680 64 V HA 0.773 4.872 4.120 -0.034 0.000 0.309 64 V C -1.689 174.216 176.094 -0.314 0.000 1.052 64 V CA -0.909 61.321 62.300 -0.117 0.000 0.908 64 V CB 1.170 33.005 31.823 0.019 0.000 1.001 64 V HN 0.794 nan 8.190 nan 0.000 0.431 65 F N 5.108 125.137 119.950 0.132 0.000 2.495 65 F HA 0.617 5.110 4.527 -0.057 0.000 0.327 65 F C 0.433 176.258 175.800 0.041 0.000 1.103 65 F CA -0.623 57.431 58.000 0.091 0.000 0.949 65 F CB 1.529 40.562 39.000 0.055 0.000 1.142 65 F HN 0.413 nan 8.300 nan 0.000 0.457 66 R N 1.221 121.812 120.500 0.153 0.000 2.590 66 R HA 0.406 4.725 4.340 -0.034 0.000 0.274 66 R C 0.622 176.835 176.300 -0.144 0.000 1.061 66 R CA 0.026 56.036 56.100 -0.150 0.000 1.081 66 R CB 0.525 30.715 30.300 -0.184 0.000 0.984 66 R HN 0.930 nan 8.270 nan 0.000 0.448 67 G N 1.231 109.849 108.800 -0.303 0.000 2.489 67 G HA2 0.009 3.948 3.960 -0.034 0.000 0.271 67 G HA3 0.009 3.948 3.960 -0.034 0.000 0.271 67 G C -0.683 174.279 174.900 0.104 0.000 1.427 67 G CA -0.504 44.617 45.100 0.034 0.000 1.057 67 G HN 0.579 nan 8.290 nan 0.000 0.532 68 T N -0.060 114.671 114.554 0.294 0.000 2.853 68 T HA 0.423 4.752 4.350 -0.034 0.000 0.298 68 T C 0.980 175.886 174.700 0.344 0.000 0.978 68 T CA 0.875 63.139 62.100 0.274 0.000 1.152 68 T CB 1.049 70.075 68.868 0.262 0.000 0.914 68 T HN 0.780 nan 8.240 nan 0.000 0.539 69 G N 1.646 110.593 108.800 0.245 0.000 4.385 69 G HA2 0.456 4.396 3.960 -0.034 0.000 0.283 69 G HA3 0.456 4.396 3.960 -0.034 0.000 0.283 69 G C -0.036 174.971 174.900 0.177 0.000 1.020 69 G CA -0.068 45.179 45.100 0.246 0.000 0.790 69 G HN 0.894 nan 8.290 nan 0.000 0.420 70 S N -0.783 115.009 115.700 0.154 0.000 2.595 70 S HA 0.375 4.824 4.470 -0.034 0.000 0.270 70 S C 0.332 174.996 174.600 0.107 0.000 1.145 70 S CA 0.089 58.362 58.200 0.121 0.000 0.825 70 S CB 1.355 64.623 63.200 0.113 0.000 1.107 70 S HN 0.021 nan 8.310 nan 0.000 0.461 71 D N 1.403 121.855 120.400 0.086 0.000 2.149 71 D HA -0.104 4.516 4.640 -0.034 0.000 0.198 71 D C 1.540 177.880 176.300 0.067 0.000 0.990 71 D CA 2.248 56.291 54.000 0.070 0.000 0.839 71 D CB -1.347 39.486 40.800 0.055 0.000 0.948 71 D HN 0.544 nan 8.370 nan 0.000 0.460 72 T N 0.322 114.916 114.554 0.067 0.000 2.708 72 T HA -0.143 4.187 4.350 -0.034 0.000 0.266 72 T C 1.684 176.430 174.700 0.076 0.000 1.037 72 T CA 1.529 63.664 62.100 0.060 0.000 1.146 72 T CB -0.563 68.336 68.868 0.052 0.000 0.865 72 T HN 0.357 nan 8.240 nan 0.000 0.435 73 N N 0.739 119.497 118.700 0.098 0.000 2.166 73 N HA -0.008 4.711 4.740 -0.034 0.000 0.186 73 N C 1.818 177.410 175.510 0.137 0.000 1.019 73 N CA 0.781 53.908 53.050 0.127 0.000 0.856 73 N CB -0.282 38.292 38.487 0.145 0.000 0.993 73 N HN 0.271 nan 8.380 nan 0.000 0.426 74 L N 1.259 122.551 121.223 0.116 0.000 2.131 74 L HA -0.208 4.111 4.340 -0.034 0.000 0.210 74 L C 2.377 179.290 176.870 0.072 0.000 1.092 74 L CA 1.198 56.098 54.840 0.101 0.000 0.759 74 L CB -0.342 41.766 42.059 0.082 0.000 0.903 74 L HN 0.246 nan 8.230 nan 0.000 0.435 75 Q N -0.183 119.650 119.800 0.056 0.000 2.050 75 Q HA -0.206 4.114 4.340 -0.034 0.000 0.202 75 Q C 2.363 178.384 176.000 0.035 0.000 0.980 75 Q CA 1.350 57.171 55.803 0.030 0.000 0.840 75 Q CB -0.230 28.522 28.738 0.023 0.000 0.898 75 Q HN 0.506 nan 8.270 nan 0.000 0.424 76 L N 0.947 122.211 121.223 0.069 0.000 2.012 76 L HA -0.244 4.075 4.340 -0.034 0.000 0.210 76 L C 1.969 178.881 176.870 0.070 0.000 1.073 76 L CA 1.065 55.954 54.840 0.081 0.000 0.748 76 L CB -0.628 41.520 42.059 0.147 0.000 0.891 76 L HN 0.241 nan 8.230 nan 0.000 0.431 77 D N -0.198 120.276 120.400 0.123 0.000 2.172 77 D HA -0.183 4.436 4.640 -0.034 0.000 0.196 77 D C 1.965 178.391 176.300 0.211 0.000 0.999 77 D CA 2.165 56.257 54.000 0.154 0.000 0.856 77 D CB -0.158 40.767 40.800 0.207 0.000 0.934 77 D HN 0.449 nan 8.370 nan 0.000 0.453 78 T N -2.011 112.575 114.554 0.054 0.000 3.122 78 T HA 0.010 4.340 4.350 -0.034 0.000 0.250 78 T C 0.611 175.161 174.700 -0.251 0.000 1.067 78 T CA -0.519 61.481 62.100 -0.166 0.000 0.966 78 T CB -0.104 68.628 68.868 -0.227 0.000 1.002 78 T HN -0.181 nan 8.240 nan 0.000 0.542 79 N N 1.396 120.023 118.700 -0.122 0.000 2.508 79 N HA 0.059 4.779 4.740 -0.034 0.000 0.253 79 N C -0.463 174.868 175.510 -0.298 0.000 1.145 79 N CA -0.719 52.228 53.050 -0.173 0.000 0.973 79 N CB -0.154 38.264 38.487 -0.114 0.000 1.305 79 N HN 0.208 nan 8.380 nan 0.000 0.506 80 Y N 0.855 120.924 120.300 -0.386 0.000 2.461 80 Y HA 0.160 4.693 4.550 -0.029 0.000 0.277 80 Y C 0.702 176.515 175.900 -0.145 0.000 1.182 80 Y CA -0.378 57.486 58.100 -0.394 0.000 1.276 80 Y CB -0.793 37.512 38.460 -0.258 0.000 1.087 80 Y HN 0.211 nan 8.280 nan 0.000 0.519 81 T N 2.541 117.093 114.554 -0.003 0.000 2.888 81 T HA 0.169 4.499 4.350 -0.034 0.000 0.301 81 T C 0.481 175.186 174.700 0.008 0.000 1.001 81 T CA -0.172 61.937 62.100 0.015 0.000 1.147 81 T CB 0.483 69.343 68.868 -0.015 0.000 0.931 81 T HN 0.028 nan 8.240 nan 0.000 0.541 82 L N 3.530 124.748 121.223 -0.009 0.000 2.380 82 L HA 0.296 4.616 4.340 -0.034 0.000 0.273 82 L C 0.732 177.536 176.870 -0.110 0.000 1.138 82 L CA -0.025 54.751 54.840 -0.106 0.000 0.832 82 L CB 0.585 42.517 42.059 -0.211 0.000 1.124 82 L HN 0.645 nan 8.230 nan 0.000 0.454 83 T N 3.620 118.078 114.554 -0.160 0.000 2.848 83 T HA 0.357 4.687 4.350 -0.034 0.000 0.285 83 T C -2.524 172.002 174.700 -0.290 0.000 0.995 83 T CA -1.364 60.620 62.100 -0.193 0.000 0.970 83 T CB 2.007 70.757 68.868 -0.196 0.000 0.976 83 T HN 0.247 nan 8.240 nan 0.000 0.441 84 P HA 0.072 nan 4.420 nan 0.000 0.264 84 P C -0.629 176.511 177.300 -0.267 0.000 1.183 84 P CA -0.275 62.716 63.100 -0.182 0.000 0.763 84 P CB 0.189 31.829 31.700 -0.101 0.000 0.807 85 F N 4.070 123.801 119.950 -0.366 0.000 2.626 85 F HA 0.109 4.627 4.527 -0.016 0.000 0.353 85 F C 0.790 176.528 175.800 -0.104 0.000 1.230 85 F CA -0.184 57.604 58.000 -0.353 0.000 1.298 85 F CB -0.589 38.195 39.000 -0.360 0.000 1.670 85 F HN 0.234 nan 8.300 nan 0.000 0.633 86 D N 1.176 121.497 120.400 -0.131 0.000 2.348 86 D HA -0.121 4.498 4.640 -0.034 0.000 0.216 86 D C 2.085 178.298 176.300 -0.146 0.000 0.970 86 D CA 0.772 54.723 54.000 -0.081 0.000 0.889 86 D CB 0.105 40.917 40.800 0.020 0.000 0.912 86 D HN 0.413 nan 8.370 nan 0.000 0.524 87 T N 0.650 115.024 114.554 -0.301 0.000 2.685 87 T HA -0.143 4.186 4.350 -0.034 0.000 0.268 87 T C 1.186 175.696 174.700 -0.317 0.000 1.034 87 T CA 0.821 62.718 62.100 -0.339 0.000 1.149 87 T CB 0.095 68.599 68.868 -0.606 0.000 0.860 87 T HN 0.164 nan 8.240 nan 0.000 0.449 88 L N 2.256 123.220 121.223 -0.433 0.000 2.356 88 L HA 0.255 4.574 4.340 -0.034 0.000 0.264 88 L C -1.580 175.221 176.870 -0.116 0.000 1.029 88 L CA -1.868 52.857 54.840 -0.192 0.000 0.897 88 L CB 1.917 43.884 42.059 -0.154 0.000 1.256 88 L HN -0.022 nan 8.230 nan 0.000 0.444 89 P HA -0.207 nan 4.420 nan 0.000 0.222 89 P C 1.001 178.297 177.300 -0.007 0.000 1.147 89 P CA 0.981 64.061 63.100 -0.032 0.000 0.790 89 P CB 0.230 31.920 31.700 -0.018 0.000 0.780 90 Q N -0.788 119.017 119.800 0.008 0.000 2.482 90 Q HA -0.031 4.289 4.340 -0.034 0.000 0.209 90 Q C 0.550 176.589 176.000 0.065 0.000 0.961 90 Q CA 0.366 56.202 55.803 0.055 0.000 0.945 90 Q CB -1.210 27.590 28.738 0.103 0.000 1.012 90 Q HN 0.126 nan 8.270 nan 0.000 0.515 91 C N 3.838 123.110 119.300 -0.045 0.000 2.218 91 C HA 0.284 4.723 4.460 -0.034 0.000 0.353 91 C C -0.123 174.879 174.990 0.021 0.000 1.070 91 C CA -0.999 57.958 59.018 -0.102 0.000 1.497 91 C CB -1.601 25.959 27.740 -0.301 0.000 1.951 91 C HN 0.287 nan 8.230 nan 0.000 0.493 92 N N 4.526 123.269 118.700 0.071 0.000 2.429 92 N HA 0.028 4.747 4.740 -0.034 0.000 0.271 92 N C 0.524 176.061 175.510 0.045 0.000 1.272 92 N CA 0.946 54.029 53.050 0.054 0.000 0.921 92 N CB 0.270 38.795 38.487 0.064 0.000 1.128 92 N HN 0.680 nan 8.380 nan 0.000 0.481 93 D N -0.719 119.694 120.400 0.021 0.000 3.059 93 D HA -0.181 4.439 4.640 -0.034 0.000 0.220 93 D C -0.480 175.823 176.300 0.005 0.000 1.169 93 D CA 0.625 54.628 54.000 0.006 0.000 0.902 93 D CB -1.663 39.140 40.800 0.005 0.000 1.116 93 D HN 0.453 nan 8.370 nan 0.000 0.417 94 C N 1.506 120.823 119.300 0.029 0.000 2.632 94 C HA 0.330 4.769 4.460 -0.034 0.000 0.415 94 C C 0.996 175.956 174.990 -0.050 0.000 1.332 94 C CA -0.157 58.887 59.018 0.044 0.000 1.874 94 C CB 0.209 28.029 27.740 0.133 0.000 2.596 94 C HN 0.101 nan 8.230 nan 0.000 0.590 95 E N 1.100 121.219 120.200 -0.135 0.000 2.317 95 E HA 0.676 5.005 4.350 -0.034 0.000 0.270 95 E C -1.038 175.333 176.600 -0.381 0.000 0.885 95 E CA -0.622 55.633 56.400 -0.242 0.000 0.760 95 E CB 2.106 31.677 29.700 -0.215 0.000 1.227 95 E HN 0.569 nan 8.360 nan 0.000 0.434 96 V N -1.642 118.023 119.914 -0.415 0.000 3.001 96 V HA 0.395 4.495 4.120 -0.034 0.000 0.314 96 V C 0.042 176.089 176.094 -0.078 0.000 1.099 96 V CA -1.059 61.005 62.300 -0.393 0.000 0.989 96 V CB 1.712 33.147 31.823 -0.647 0.000 1.040 96 V HN 0.791 nan 8.190 nan 0.000 0.434 97 H N 1.462 120.558 119.070 0.044 0.000 3.167 97 H HA 0.045 4.595 4.556 -0.010 0.000 0.306 97 H C 1.303 176.665 175.328 0.056 0.000 0.965 97 H CA 1.287 57.424 56.048 0.147 0.000 1.408 97 H CB 1.402 31.235 29.762 0.119 0.000 1.406 97 H HN 1.038 nan 8.280 nan 0.000 0.576 98 G N 3.847 112.594 108.800 -0.089 0.000 2.402 98 G HA2 -0.213 3.727 3.960 -0.034 0.000 0.216 98 G HA3 -0.213 3.727 3.960 -0.034 0.000 0.216 98 G C 1.687 176.659 174.900 0.120 0.000 1.162 98 G CA 0.471 45.589 45.100 0.031 0.000 0.777 98 G HN 0.712 nan 8.290 nan 0.000 0.539 99 G N 0.117 108.926 108.800 0.014 0.000 2.421 99 G HA2 -0.195 3.744 3.960 -0.034 0.000 0.216 99 G HA3 -0.195 3.744 3.960 -0.034 0.000 0.216 99 G C 1.611 176.644 174.900 0.222 0.000 1.171 99 G CA 0.987 46.143 45.100 0.093 0.000 0.775 99 G HN 0.398 nan 8.290 nan 0.000 0.543 100 Y N -0.808 119.763 120.300 0.452 0.000 2.352 100 Y HA -0.003 4.570 4.550 0.038 0.000 0.292 100 Y C 2.354 178.409 175.900 0.259 0.000 1.136 100 Y CA -0.079 58.137 58.100 0.192 0.000 1.227 100 Y CB -0.997 37.457 38.460 -0.011 0.000 0.991 100 Y HN 0.326 nan 8.280 nan 0.000 0.545 101 Y N 0.302 120.773 120.300 0.285 0.000 2.200 101 Y HA -0.176 4.348 4.550 -0.043 0.000 0.290 101 Y C 2.130 178.173 175.900 0.239 0.000 1.137 101 Y CA 0.941 59.215 58.100 0.289 0.000 1.163 101 Y CB -0.598 37.995 38.460 0.221 0.000 0.988 101 Y HN 0.052 nan 8.280 nan 0.000 0.518 102 I N -0.397 120.273 120.570 0.167 0.000 2.163 102 I HA -0.301 3.848 4.170 -0.034 0.000 0.243 102 I C 2.680 178.794 176.117 -0.004 0.000 1.085 102 I CA 1.502 62.807 61.300 0.009 0.000 1.347 102 I CB -1.093 36.933 38.000 0.042 0.000 1.044 102 I HN 0.336 nan 8.210 nan 0.000 0.408 103 G N 0.709 109.567 108.800 0.098 0.000 2.446 103 G HA2 -0.295 3.645 3.960 -0.034 0.000 0.217 103 G HA3 -0.295 3.645 3.960 -0.034 0.000 0.217 103 G C 1.521 176.449 174.900 0.045 0.000 1.168 103 G CA 0.647 45.790 45.100 0.072 0.000 0.771 103 G HN 0.628 nan 8.290 nan 0.000 0.551 104 W N 1.059 122.316 121.300 -0.070 0.000 2.333 104 W HA -0.169 4.483 4.660 -0.014 0.000 0.316 104 W C 2.013 178.464 176.519 -0.114 0.000 1.215 104 W CA 1.097 58.391 57.345 -0.085 0.000 1.278 104 W CB -0.267 29.203 29.460 0.017 0.000 1.154 104 W HN 0.124 nan 8.180 nan 0.000 0.486 105 I N 2.292 122.536 120.570 -0.542 0.000 2.264 105 I HA -0.292 3.858 4.170 -0.034 0.000 0.248 105 I C 2.804 178.651 176.117 -0.450 0.000 1.111 105 I CA 2.077 62.976 61.300 -0.669 0.000 1.382 105 I CB -1.862 35.806 38.000 -0.554 0.000 1.060 105 I HN 0.121 nan 8.210 nan 0.000 0.418 106 S N 0.947 116.472 115.700 -0.292 0.000 2.442 106 S HA -0.079 4.370 4.470 -0.034 0.000 0.236 106 S C 1.590 176.065 174.600 -0.209 0.000 1.007 106 S CA 1.212 59.283 58.200 -0.214 0.000 0.965 106 S CB -0.646 62.461 63.200 -0.155 0.000 0.773 106 S HN 0.390 nan 8.310 nan 0.000 0.504 107 V N -1.809 117.968 119.914 -0.228 0.000 3.432 107 V HA 0.300 4.399 4.120 -0.034 0.000 0.298 107 V C 2.158 178.111 176.094 -0.235 0.000 1.464 107 V CA 0.376 62.587 62.300 -0.149 0.000 1.046 107 V CB -0.542 31.292 31.823 0.019 0.000 0.887 107 V HN 0.478 nan 8.190 nan 0.000 0.441 108 Q N 1.395 120.862 119.800 -0.555 0.000 2.112 108 Q HA -0.305 4.014 4.340 -0.034 0.000 0.206 108 Q C 1.646 177.459 176.000 -0.312 0.000 0.987 108 Q CA 2.774 58.101 55.803 -0.793 0.000 0.858 108 Q CB -0.194 27.793 28.738 -1.251 0.000 0.905 108 Q HN 0.665 nan 8.270 nan 0.000 0.420 109 D N 0.254 120.517 120.400 -0.228 0.000 2.144 109 D HA -0.144 4.475 4.640 -0.034 0.000 0.200 109 D C 2.032 178.304 176.300 -0.045 0.000 0.978 109 D CA 1.225 55.159 54.000 -0.111 0.000 0.833 109 D CB -0.200 40.540 40.800 -0.100 0.000 0.961 109 D HN 0.456 nan 8.370 nan 0.000 0.470 110 Q N 0.226 119.999 119.800 -0.045 0.000 2.020 110 Q HA -0.086 4.233 4.340 -0.034 0.000 0.202 110 Q C 2.408 178.436 176.000 0.047 0.000 0.982 110 Q CA 0.946 56.749 55.803 0.001 0.000 0.838 110 Q CB -0.096 28.641 28.738 -0.002 0.000 0.899 110 Q HN 0.136 nan 8.270 nan 0.000 0.423 111 V N 1.482 121.446 119.914 0.084 0.000 2.287 111 V HA -0.285 3.815 4.120 -0.034 0.000 0.248 111 V C 1.972 178.171 176.094 0.174 0.000 1.053 111 V CA 2.140 64.546 62.300 0.178 0.000 1.027 111 V CB -0.549 31.489 31.823 0.359 0.000 0.646 111 V HN 0.368 nan 8.190 nan 0.000 0.447 112 E N 0.562 120.859 120.200 0.162 0.000 2.072 112 E HA -0.166 4.164 4.350 -0.034 0.000 0.191 112 E C 2.387 179.072 176.600 0.141 0.000 0.985 112 E CA 1.551 58.064 56.400 0.187 0.000 0.801 112 E CB -0.237 29.563 29.700 0.167 0.000 0.750 112 E HN 0.766 nan 8.360 nan 0.000 0.452 113 S N 1.042 116.796 115.700 0.089 0.000 2.368 113 S HA -0.109 4.341 4.470 -0.034 0.000 0.224 113 S C 2.111 176.756 174.600 0.075 0.000 1.029 113 S CA 0.660 58.903 58.200 0.072 0.000 0.988 113 S CB -0.481 62.744 63.200 0.042 0.000 0.838 113 S HN 0.135 nan 8.310 nan 0.000 0.462 114 L N 1.048 122.314 121.223 0.072 0.000 2.056 114 L HA -0.014 4.305 4.340 -0.034 0.000 0.207 114 L C 2.754 179.666 176.870 0.069 0.000 1.078 114 L CA 0.822 55.701 54.840 0.064 0.000 0.749 114 L CB -0.640 41.453 42.059 0.056 0.000 0.901 114 L HN 0.228 nan 8.230 nan 0.000 0.433 115 V N 0.201 120.163 119.914 0.081 0.000 2.343 115 V HA -0.331 3.769 4.120 -0.034 0.000 0.247 115 V C 2.573 178.698 176.094 0.052 0.000 1.051 115 V CA 1.996 64.324 62.300 0.047 0.000 1.036 115 V CB -0.553 31.301 31.823 0.052 0.000 0.654 115 V HN 0.451 nan 8.190 nan 0.000 0.451 116 K N -0.154 120.329 120.400 0.138 0.000 2.063 116 K HA -0.288 4.011 4.320 -0.034 0.000 0.208 116 K C 2.311 178.975 176.600 0.107 0.000 1.048 116 K CA 2.070 58.466 56.287 0.182 0.000 0.928 116 K CB -0.194 32.415 32.500 0.182 0.000 0.713 116 K HN 0.548 nan 8.250 nan 0.000 0.442 117 Q N -0.099 119.748 119.800 0.078 0.000 2.050 117 Q HA -0.217 4.102 4.340 -0.034 0.000 0.202 117 Q C 2.141 178.173 176.000 0.054 0.000 0.980 117 Q CA 1.537 57.373 55.803 0.054 0.000 0.840 117 Q CB 0.088 28.855 28.738 0.049 0.000 0.898 117 Q HN 0.379 nan 8.270 nan 0.000 0.424 118 Q N -0.236 119.608 119.800 0.075 0.000 2.046 118 Q HA -0.118 4.201 4.340 -0.034 0.000 0.200 118 Q C 2.038 178.109 176.000 0.118 0.000 0.975 118 Q CA 1.494 57.377 55.803 0.133 0.000 0.836 118 Q CB -0.446 28.349 28.738 0.096 0.000 0.896 118 Q HN 0.484 nan 8.270 nan 0.000 0.428 119 A N 1.400 124.246 122.820 0.043 0.000 1.972 119 A HA -0.174 4.126 4.320 -0.034 0.000 0.219 119 A C 2.386 180.006 177.584 0.059 0.000 1.169 119 A CA 1.985 54.039 52.037 0.029 0.000 0.635 119 A CB -0.585 18.366 19.000 -0.082 0.000 0.810 119 A HN 0.491 nan 8.150 nan 0.000 0.446 120 S N -0.686 115.046 115.700 0.053 0.000 2.399 120 S HA -0.232 4.217 4.470 -0.034 0.000 0.231 120 S C 1.951 176.505 174.600 -0.076 0.000 1.022 120 S CA 1.597 59.807 58.200 0.018 0.000 0.983 120 S CB -0.283 62.931 63.200 0.024 0.000 0.803 120 S HN 0.563 nan 8.310 nan 0.000 0.480 121 Q N 0.528 120.227 119.800 -0.170 0.000 2.302 121 Q HA 0.156 4.475 4.340 -0.034 0.000 0.202 121 Q C -0.351 175.255 176.000 -0.656 0.000 0.936 121 Q CA 0.855 56.398 55.803 -0.433 0.000 0.886 121 Q CB -0.107 28.263 28.738 -0.613 0.000 0.986 121 Q HN 0.762 nan 8.270 nan 0.000 0.487 122 Y N 0.483 120.655 120.300 -0.213 0.000 2.495 122 Y HA 0.369 4.899 4.550 -0.033 0.000 0.362 122 Y C -1.875 173.926 175.900 -0.164 0.000 0.956 122 Y CA -2.208 55.661 58.100 -0.384 0.000 1.127 122 Y CB 1.202 39.083 38.460 -0.966 0.000 1.173 122 Y HN 0.178 nan 8.280 nan 0.000 0.639 123 P HA -0.128 nan 4.420 nan 0.000 0.230 123 P C 0.635 178.019 177.300 0.141 0.000 1.158 123 P CA 1.340 64.494 63.100 0.090 0.000 0.769 123 P CB 0.415 32.152 31.700 0.061 0.000 0.807 124 D N -2.308 118.203 120.400 0.186 0.000 2.339 124 D HA -0.076 4.543 4.640 -0.034 0.000 0.217 124 D C 0.181 176.674 176.300 0.321 0.000 1.050 124 D CA -0.218 53.916 54.000 0.223 0.000 0.856 124 D CB -0.583 40.340 40.800 0.205 0.000 0.922 124 D HN 0.066 nan 8.370 nan 0.000 0.518 125 Y N 1.737 122.087 120.300 0.083 0.000 2.346 125 Y HA 0.445 4.973 4.550 -0.036 0.000 0.330 125 Y C 1.157 177.076 175.900 0.032 0.000 1.178 125 Y CA -1.714 56.414 58.100 0.047 0.000 1.331 125 Y CB 0.722 39.198 38.460 0.027 0.000 1.253 125 Y HN -0.021 nan 8.280 nan 0.000 0.529 126 A N 3.904 126.801 122.820 0.129 0.000 2.346 126 A HA 0.519 4.818 4.320 -0.034 0.000 0.252 126 A C -0.637 177.000 177.584 0.087 0.000 1.089 126 A CA -0.464 51.628 52.037 0.091 0.000 0.797 126 A CB 0.035 19.074 19.000 0.064 0.000 1.047 126 A HN 0.746 nan 8.150 nan 0.000 0.494 127 L N 1.247 122.514 121.223 0.074 0.000 2.305 127 L HA 0.464 4.783 4.340 -0.034 0.000 0.284 127 L C -0.323 176.618 176.870 0.118 0.000 1.013 127 L CA -0.307 54.568 54.840 0.058 0.000 0.819 127 L CB 1.885 43.942 42.059 -0.004 0.000 1.227 127 L HN 0.695 nan 8.230 nan 0.000 0.417 128 T N 2.380 117.007 114.554 0.122 0.000 2.863 128 T HA 0.660 4.989 4.350 -0.034 0.000 0.285 128 T C -0.360 174.438 174.700 0.164 0.000 1.009 128 T CA -0.474 61.735 62.100 0.181 0.000 0.989 128 T CB 2.440 71.412 68.868 0.174 0.000 1.004 128 T HN 0.210 nan 8.240 nan 0.000 0.455 129 V N 1.852 121.887 119.914 0.202 0.000 2.656 129 V HA 0.871 4.970 4.120 -0.034 0.000 0.307 129 V C 0.016 176.237 176.094 0.211 0.000 1.051 129 V CA -0.686 61.724 62.300 0.182 0.000 0.893 129 V CB 1.987 33.923 31.823 0.189 0.000 0.999 129 V HN 0.966 nan 8.190 nan 0.000 0.426 130 T N 1.608 116.288 114.554 0.209 0.000 2.843 130 T HA 0.885 5.214 4.350 -0.034 0.000 0.302 130 T C -0.489 174.372 174.700 0.268 0.000 1.232 130 T CA 0.267 62.518 62.100 0.252 0.000 1.009 130 T CB 1.960 70.984 68.868 0.261 0.000 1.254 130 T HN 1.558 nan 8.240 nan 0.000 0.504 131 G N 1.324 110.309 108.800 0.308 0.000 2.338 131 G HA2 0.386 4.326 3.960 -0.034 0.000 0.295 131 G HA3 0.386 4.326 3.960 -0.034 0.000 0.295 131 G C -2.072 173.031 174.900 0.339 0.000 1.461 131 G CA -0.702 44.575 45.100 0.295 0.000 0.817 131 G HN 0.931 nan 8.290 nan 0.000 0.556 132 H N 0.531 119.714 119.070 0.188 0.000 2.489 132 H HA 0.624 5.164 4.556 -0.026 0.000 0.343 132 H C 0.886 176.302 175.328 0.147 0.000 1.086 132 H CA 0.607 56.750 56.048 0.159 0.000 1.198 132 H CB 1.461 31.321 29.762 0.163 0.000 1.490 132 H HN 0.903 nan 8.280 nan 0.000 0.504 133 S N 2.923 118.398 115.700 -0.374 0.000 4.140 133 S HA -0.348 4.101 4.470 -0.034 0.000 0.618 133 S C 1.669 176.163 174.600 -0.177 0.000 1.896 133 S CA 1.187 59.228 58.200 -0.265 0.000 4.240 133 S CB -1.332 61.723 63.200 -0.242 0.000 0.208 133 S HN 0.741 nan 8.310 nan 0.000 0.487 134 L N 2.231 123.383 121.223 -0.119 0.000 2.081 134 L HA -0.043 4.276 4.340 -0.034 0.000 0.212 134 L C 2.274 178.950 176.870 -0.323 0.000 1.080 134 L CA 2.395 57.042 54.840 -0.321 0.000 0.754 134 L CB -1.058 40.980 42.059 -0.033 0.000 0.893 134 L HN 0.707 nan 8.230 nan 0.000 0.433 135 G N -1.122 107.622 108.800 -0.093 0.000 2.443 135 G HA2 -0.205 3.734 3.960 -0.034 0.000 0.219 135 G HA3 -0.205 3.734 3.960 -0.034 0.000 0.219 135 G C 1.594 176.499 174.900 0.008 0.000 1.131 135 G CA 0.631 45.738 45.100 0.013 0.000 0.775 135 G HN 0.609 nan 8.290 nan 0.000 0.547 136 A N 0.818 123.612 122.820 -0.044 0.000 1.898 136 A HA 0.045 4.345 4.320 -0.034 0.000 0.216 136 A C 2.691 180.193 177.584 -0.137 0.000 1.181 136 A CA 2.155 54.169 52.037 -0.039 0.000 0.620 136 A CB -0.550 18.426 19.000 -0.041 0.000 0.819 136 A HN 0.288 nan 8.150 nan 0.000 0.442 137 S N -0.477 115.039 115.700 -0.307 0.000 2.383 137 S HA -0.108 4.342 4.470 -0.034 0.000 0.227 137 S C 2.038 176.439 174.600 -0.331 0.000 1.026 137 S CA 1.459 59.441 58.200 -0.364 0.000 0.981 137 S CB -0.302 62.461 63.200 -0.728 0.000 0.818 137 S HN 0.452 nan 8.310 nan 0.000 0.472 138 M N 1.433 120.787 119.600 -0.410 0.000 2.108 138 M HA -0.069 4.390 4.480 -0.034 0.000 0.261 138 M C 2.458 178.496 176.300 -0.436 0.000 1.066 138 M CA 1.475 56.467 55.300 -0.513 0.000 1.107 138 M CB -1.634 30.456 32.600 -0.850 0.000 1.356 138 M HN 0.384 nan 8.290 nan 0.000 0.406 139 A N 0.000 122.740 122.820 -0.133 0.000 1.933 139 A HA 0.019 4.318 4.320 -0.034 0.000 0.218 139 A C 2.437 179.983 177.584 -0.062 0.000 1.175 139 A CA 2.028 54.126 52.037 0.100 0.000 0.628 139 A CB -0.853 18.256 19.000 0.181 0.000 0.814 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 A N -0.482 122.247 122.820 -0.152 0.000 1.877 140 A HA -0.016 4.283 4.320 -0.034 0.000 0.216 140 A C 2.028 179.528 177.584 -0.140 0.000 1.186 140 A CA 1.714 53.625 52.037 -0.211 0.000 0.620 140 A CB -0.611 18.310 19.000 -0.132 0.000 0.822 140 A HN 0.394 nan 8.150 nan 0.000 0.443 141 L N -0.240 120.862 121.223 -0.202 0.000 2.046 141 L HA -0.142 4.177 4.340 -0.034 0.000 0.208 141 L C 2.763 179.339 176.870 -0.491 0.000 1.077 141 L CA 2.372 56.983 54.840 -0.382 0.000 0.747 141 L CB -1.159 40.601 42.059 -0.499 0.000 0.896 141 L HN 0.370 nan 8.230 nan 0.000 0.432 142 T N -0.621 113.670 114.554 -0.439 0.000 2.708 142 T HA -0.206 4.123 4.350 -0.034 0.000 0.266 142 T C 1.963 176.655 174.700 -0.014 0.000 1.037 142 T CA 1.430 63.367 62.100 -0.273 0.000 1.146 142 T CB -0.426 68.572 68.868 0.216 0.000 0.865 142 T HN 0.425 nan 8.240 nan 0.000 0.435 143 A N 1.354 124.197 122.820 0.038 0.000 1.933 143 A HA 0.167 4.466 4.320 -0.034 0.000 0.218 143 A C 2.631 180.384 177.584 0.281 0.000 1.175 143 A CA 1.819 53.950 52.037 0.156 0.000 0.628 143 A CB -1.078 17.928 19.000 0.009 0.000 0.814 143 A HN 0.506 nan 8.150 nan 0.000 0.444 144 A N -1.020 121.917 122.820 0.196 0.000 1.865 144 A HA -0.250 4.050 4.320 -0.034 0.000 0.217 144 A C 2.221 180.017 177.584 0.354 0.000 1.191 144 A CA 1.918 54.174 52.037 0.366 0.000 0.623 144 A CB -0.578 18.676 19.000 0.423 0.000 0.826 144 A HN 0.507 nan 8.150 nan 0.000 0.444 145 Q N -0.041 119.901 119.800 0.236 0.000 2.050 145 Q HA -0.132 4.188 4.340 -0.034 0.000 0.202 145 Q C 2.110 178.264 176.000 0.257 0.000 0.980 145 Q CA 1.768 57.703 55.803 0.220 0.000 0.840 145 Q CB -0.393 28.459 28.738 0.191 0.000 0.898 145 Q HN 0.712 nan 8.270 nan 0.000 0.424 146 L N 0.883 122.276 121.223 0.284 0.000 2.083 146 L HA -0.173 4.146 4.340 -0.034 0.000 0.209 146 L C 2.643 179.698 176.870 0.308 0.000 1.083 146 L CA 1.436 56.493 54.840 0.362 0.000 0.752 146 L CB -0.697 41.565 42.059 0.337 0.000 0.899 146 L HN 0.267 nan 8.230 nan 0.000 0.433 147 S N 0.163 116.009 115.700 0.245 0.000 2.419 147 S HA -0.129 4.321 4.470 -0.034 0.000 0.233 147 S C 1.971 176.631 174.600 0.100 0.000 1.016 147 S CA 0.836 59.099 58.200 0.105 0.000 0.974 147 S CB -0.267 62.932 63.200 -0.003 0.000 0.786 147 S HN 0.352 nan 8.310 nan 0.000 0.492 148 A N 0.611 123.530 122.820 0.165 0.000 2.169 148 A HA 0.241 4.541 4.320 -0.034 0.000 0.212 148 A C 2.015 179.624 177.584 0.041 0.000 1.153 148 A CA 1.108 53.222 52.037 0.128 0.000 0.756 148 A CB -0.487 18.617 19.000 0.174 0.000 0.813 148 A HN 0.583 nan 8.150 nan 0.000 0.471 149 T N -2.336 112.223 114.554 0.008 0.000 2.964 149 T HA 0.321 4.651 4.350 -0.034 0.000 0.249 149 T C -0.274 174.170 174.700 -0.426 0.000 1.000 149 T CA 0.426 62.390 62.100 -0.227 0.000 0.992 149 T CB 0.040 68.747 68.868 -0.269 0.000 1.087 149 T HN 0.333 nan 8.240 nan 0.000 0.489 150 Y N 1.009 121.344 120.300 0.058 0.000 2.581 150 Y HA 0.479 5.008 4.550 -0.036 0.000 0.345 150 Y C -0.433 175.480 175.900 0.023 0.000 1.036 150 Y CA -1.785 56.346 58.100 0.051 0.000 1.042 150 Y CB 1.178 39.682 38.460 0.074 0.000 1.289 150 Y HN -0.091 nan 8.280 nan 0.000 0.471 151 D N 1.084 121.600 120.400 0.193 0.000 2.354 151 D HA 0.098 4.718 4.640 -0.034 0.000 0.247 151 D C -0.376 175.981 176.300 0.094 0.000 1.138 151 D CA 0.018 54.076 54.000 0.097 0.000 0.958 151 D CB 0.552 41.400 40.800 0.079 0.000 1.144 151 D HN 0.572 nan 8.370 nan 0.000 0.458 152 N N -0.207 118.517 118.700 0.039 0.000 2.708 152 N HA -0.148 4.571 4.740 -0.034 0.000 0.255 152 N C -1.057 174.493 175.510 0.067 0.000 1.046 152 N CA 0.267 53.345 53.050 0.046 0.000 0.715 152 N CB -1.042 37.484 38.487 0.065 0.000 0.895 152 N HN 0.138 nan 8.380 nan 0.000 0.545 153 V N 1.089 121.021 119.914 0.030 0.000 2.439 153 V HA 0.427 4.526 4.120 -0.034 0.000 0.282 153 V C 0.874 177.085 176.094 0.195 0.000 1.039 153 V CA -0.334 62.027 62.300 0.101 0.000 0.913 153 V CB 1.921 33.802 31.823 0.097 0.000 0.983 153 V HN 0.159 nan 8.190 nan 0.000 0.460 154 R N 3.659 124.341 120.500 0.303 0.000 2.807 154 R HA 0.780 5.100 4.340 -0.034 0.000 0.276 154 R C -1.685 174.780 176.300 0.275 0.000 0.979 154 R CA -0.997 55.309 56.100 0.343 0.000 0.928 154 R CB 2.409 32.901 30.300 0.319 0.000 1.191 154 R HN 0.492 nan 8.270 nan 0.000 0.471 155 L N 2.219 123.486 121.223 0.073 0.000 2.439 155 L HA 0.441 4.760 4.340 -0.034 0.000 0.270 155 L C -1.918 174.906 176.870 -0.076 0.000 0.972 155 L CA -0.558 54.221 54.840 -0.101 0.000 0.836 155 L CB 1.408 43.069 42.059 -0.663 0.000 1.255 155 L HN 0.516 nan 8.230 nan 0.000 0.404 156 Y N 2.971 123.324 120.300 0.089 0.000 2.338 156 Y HA 0.661 5.179 4.550 -0.054 0.000 0.328 156 Y C 0.438 176.244 175.900 -0.158 0.000 0.965 156 Y CA -0.545 57.569 58.100 0.024 0.000 1.208 156 Y CB 2.026 40.518 38.460 0.053 0.000 1.132 156 Y HN 0.664 nan 8.280 nan 0.000 0.469 157 T N -0.255 114.175 114.554 -0.207 0.000 2.912 157 T HA 0.791 5.120 4.350 -0.034 0.000 0.288 157 T C -1.066 173.200 174.700 -0.722 0.000 1.030 157 T CA -0.782 61.163 62.100 -0.259 0.000 1.020 157 T CB 1.224 70.074 68.868 -0.031 0.000 1.056 157 T HN 0.217 nan 8.240 nan 0.000 0.480 158 F N 0.505 120.456 119.950 0.000 0.000 2.539 158 F HA 0.629 5.151 4.527 -0.009 0.000 0.328 158 F C 1.155 176.768 175.800 -0.311 0.000 1.148 158 F CA -0.508 57.355 58.000 -0.229 0.000 0.940 158 F CB 1.762 40.517 39.000 -0.410 0.000 1.194 158 F HN 1.100 nan 8.300 nan 0.000 0.438 159 G N 1.650 110.409 108.800 -0.068 0.000 2.249 159 G HA2 -0.302 3.637 3.960 -0.034 0.000 0.273 159 G HA3 -0.302 3.637 3.960 -0.034 0.000 0.273 159 G C 0.044 174.959 174.900 0.025 0.000 1.036 159 G CA 0.077 45.235 45.100 0.096 0.000 0.824 159 G HN 0.720 nan 8.290 nan 0.000 0.504 160 E N 0.657 120.868 120.200 0.018 0.000 2.376 160 E HA 0.285 4.615 4.350 -0.034 0.000 0.266 160 E C -1.612 175.068 176.600 0.133 0.000 1.009 160 E CA -1.696 54.722 56.400 0.029 0.000 0.902 160 E CB 0.823 30.553 29.700 0.049 0.000 0.972 160 E HN 0.231 nan 8.360 nan 0.000 0.439 161 P HA -0.040 nan 4.420 nan 0.000 0.272 161 P C -0.860 176.535 177.300 0.159 0.000 1.248 161 P CA 0.199 63.364 63.100 0.107 0.000 0.799 161 P CB 0.419 32.162 31.700 0.072 0.000 0.997 162 R N 0.716 121.171 120.500 -0.075 0.000 2.343 162 R HA 0.125 4.444 4.340 -0.034 0.000 0.326 162 R C 0.899 177.274 176.300 0.125 0.000 1.055 162 R CA 0.208 56.191 56.100 -0.195 0.000 0.961 162 R CB -0.279 29.833 30.300 -0.313 0.000 0.978 162 R HN 0.450 nan 8.270 nan 0.000 0.443 163 S N 1.157 116.982 115.700 0.208 0.000 2.496 163 S HA 0.096 4.545 4.470 -0.034 0.000 0.224 163 S C 0.848 175.595 174.600 0.244 0.000 0.996 163 S CA 0.645 58.993 58.200 0.246 0.000 0.927 163 S CB 0.569 63.903 63.200 0.223 0.000 0.774 163 S HN 0.887 nan 8.310 nan 0.000 0.524 164 G N 1.472 110.434 108.800 0.270 0.000 2.494 164 G HA2 0.335 4.274 3.960 -0.034 0.000 0.308 164 G HA3 0.335 4.274 3.960 -0.034 0.000 0.308 164 G C -1.537 173.301 174.900 -0.103 0.000 1.263 164 G CA -0.777 44.329 45.100 0.011 0.000 0.840 164 G HN 0.259 nan 8.290 nan 0.000 0.479 165 N N -0.717 117.881 118.700 -0.169 0.000 2.405 165 N HA 0.289 5.008 4.740 -0.034 0.000 0.269 165 N C 1.072 176.574 175.510 -0.013 0.000 1.249 165 N CA -0.299 52.649 53.050 -0.170 0.000 0.974 165 N CB 0.838 39.204 38.487 -0.202 0.000 1.204 165 N HN 0.491 nan 8.380 nan 0.000 0.565 166 Q N -0.314 119.470 119.800 -0.027 0.000 2.124 166 Q HA 0.041 4.361 4.340 -0.034 0.000 0.202 166 Q C 1.780 177.800 176.000 0.033 0.000 0.977 166 Q CA 2.167 57.973 55.803 0.004 0.000 0.850 166 Q CB -0.793 27.940 28.738 -0.009 0.000 0.901 166 Q HN 0.743 nan 8.270 nan 0.000 0.429 167 A N -0.347 122.498 122.820 0.042 0.000 1.908 167 A HA -0.174 4.125 4.320 -0.034 0.000 0.218 167 A C 1.969 179.640 177.584 0.146 0.000 1.181 167 A CA 1.501 53.585 52.037 0.079 0.000 0.627 167 A CB -1.007 18.031 19.000 0.063 0.000 0.818 167 A HN 0.565 nan 8.150 nan 0.000 0.445 168 F N 0.967 120.908 119.950 -0.015 0.000 2.146 168 F HA -0.010 4.476 4.527 -0.068 0.000 0.298 168 F C 2.518 178.357 175.800 0.064 0.000 1.096 168 F CA 0.947 58.939 58.000 -0.012 0.000 1.275 168 F CB -0.628 38.291 39.000 -0.134 0.000 1.008 168 F HN 0.248 nan 8.300 nan 0.000 0.480 169 A N -0.542 122.251 122.820 -0.044 0.000 1.908 169 A HA -0.193 4.106 4.320 -0.034 0.000 0.218 169 A C 2.394 179.943 177.584 -0.058 0.000 1.181 169 A CA 2.214 54.196 52.037 -0.092 0.000 0.627 169 A CB -1.304 17.693 19.000 -0.006 0.000 0.818 169 A HN 0.429 nan 8.150 nan 0.000 0.445 170 S N -2.024 113.676 115.700 0.000 0.000 2.383 170 S HA -0.107 4.342 4.470 -0.034 0.000 0.227 170 S C 1.761 176.382 174.600 0.035 0.000 1.026 170 S CA 1.164 59.373 58.200 0.014 0.000 0.981 170 S CB -0.525 62.690 63.200 0.025 0.000 0.818 170 S HN 0.675 nan 8.310 nan 0.000 0.472 171 Y N 2.284 122.557 120.300 -0.045 0.000 2.128 171 Y HA -0.185 4.339 4.550 -0.043 0.000 0.284 171 Y C 2.190 178.075 175.900 -0.025 0.000 1.154 171 Y CA 1.670 59.758 58.100 -0.021 0.000 1.149 171 Y CB -0.359 38.112 38.460 0.018 0.000 0.976 171 Y HN 0.171 nan 8.280 nan 0.000 0.505 172 M N -0.132 119.490 119.600 0.037 0.000 2.117 172 M HA -0.242 4.217 4.480 -0.034 0.000 0.262 172 M C 1.749 178.129 176.300 0.133 0.000 1.065 172 M CA 1.574 56.910 55.300 0.060 0.000 1.114 172 M CB -0.457 32.031 32.600 -0.187 0.000 1.361 172 M HN 0.298 nan 8.290 nan 0.000 0.408 173 N N 0.752 119.472 118.700 0.034 0.000 2.120 173 N HA -0.182 4.537 4.740 -0.034 0.000 0.188 173 N C 1.315 176.825 175.510 0.000 0.000 1.024 173 N CA 1.672 54.734 53.050 0.021 0.000 0.852 173 N CB -0.587 37.884 38.487 -0.027 0.000 1.003 173 N HN 0.398 nan 8.380 nan 0.000 0.424 174 D N 0.409 120.772 120.400 -0.062 0.000 2.097 174 D HA -0.001 4.619 4.640 -0.034 0.000 0.197 174 D C 1.693 177.903 176.300 -0.151 0.000 0.984 174 D CA 1.415 55.347 54.000 -0.113 0.000 0.826 174 D CB -0.210 40.495 40.800 -0.159 0.000 0.973 174 D HN 0.195 nan 8.370 nan 0.000 0.460 175 A N -1.144 121.546 122.820 -0.216 0.000 2.067 175 A HA -0.002 4.298 4.320 -0.034 0.000 0.219 175 A C 1.321 178.652 177.584 -0.421 0.000 1.158 175 A CA 0.740 52.584 52.037 -0.320 0.000 0.661 175 A CB -0.603 18.175 19.000 -0.369 0.000 0.801 175 A HN 0.349 nan 8.150 nan 0.000 0.452 176 F N -0.745 119.145 119.950 -0.101 0.000 2.698 176 F HA 0.247 4.785 4.527 0.019 0.000 0.304 176 F C 0.556 176.309 175.800 -0.079 0.000 1.108 176 F CA -0.131 57.829 58.000 -0.067 0.000 1.263 176 F CB -0.093 38.891 39.000 -0.026 0.000 1.013 176 F HN 0.243 nan 8.300 nan 0.000 0.532 177 Q N -0.550 119.253 119.800 0.006 0.000 2.453 177 Q HA -0.191 4.128 4.340 -0.034 0.000 0.294 177 Q C 1.107 177.094 176.000 -0.022 0.000 1.295 177 Q CA 0.328 56.118 55.803 -0.021 0.000 0.853 177 Q CB -1.903 26.815 28.738 -0.032 0.000 1.193 177 Q HN 0.326 nan 8.270 nan 0.000 0.461 178 V N -0.196 119.709 119.914 -0.016 0.000 3.078 178 V HA -0.213 3.886 4.120 -0.034 0.000 0.265 178 V C 2.152 178.207 176.094 -0.065 0.000 1.122 178 V CA 1.977 64.241 62.300 -0.059 0.000 1.141 178 V CB -0.197 31.582 31.823 -0.072 0.000 0.735 178 V HN 0.696 nan 8.190 nan 0.000 0.498 179 S N -1.055 114.618 115.700 -0.046 0.000 2.500 179 S HA -0.037 4.413 4.470 -0.034 0.000 0.239 179 S C 0.975 175.554 174.600 -0.035 0.000 0.989 179 S CA 0.860 59.035 58.200 -0.041 0.000 0.951 179 S CB -0.077 63.104 63.200 -0.032 0.000 0.759 179 S HN 0.504 nan 8.310 nan 0.000 0.523 180 S N 0.563 116.244 115.700 -0.032 0.000 2.548 180 S HA 0.570 5.019 4.470 -0.034 0.000 0.276 180 S C -2.691 171.902 174.600 -0.011 0.000 1.129 180 S CA -1.455 56.734 58.200 -0.017 0.000 0.931 180 S CB 1.706 64.904 63.200 -0.002 0.000 1.068 180 S HN -0.089 nan 8.310 nan 0.000 0.480 181 P HA -0.024 nan 4.420 nan 0.000 0.221 181 P C 0.632 177.991 177.300 0.099 0.000 1.145 181 P CA 0.994 64.131 63.100 0.061 0.000 0.795 181 P CB 0.132 31.879 31.700 0.078 0.000 0.775 182 E N -1.272 118.968 120.200 0.068 0.000 2.274 182 E HA -0.078 4.252 4.350 -0.034 0.000 0.194 182 E C 1.446 178.084 176.600 0.064 0.000 0.996 182 E CA 1.566 58.010 56.400 0.074 0.000 0.840 182 E CB -0.299 29.433 29.700 0.052 0.000 0.772 182 E HN 0.410 nan 8.360 nan 0.000 0.491 183 T N -2.884 111.691 114.554 0.034 0.000 2.971 183 T HA 0.034 4.363 4.350 -0.034 0.000 0.252 183 T C 1.076 175.771 174.700 -0.008 0.000 1.022 183 T CA -0.211 61.901 62.100 0.020 0.000 0.980 183 T CB 0.309 69.178 68.868 0.003 0.000 1.044 183 T HN -0.135 nan 8.240 nan 0.000 0.501 184 T N 2.427 116.946 114.554 -0.058 0.000 2.946 184 T HA 0.052 4.381 4.350 -0.034 0.000 0.311 184 T C 0.634 175.163 174.700 -0.285 0.000 1.063 184 T CA 0.095 62.088 62.100 -0.180 0.000 1.139 184 T CB 0.449 69.144 68.868 -0.289 0.000 0.994 184 T HN 0.226 nan 8.240 nan 0.000 0.547 185 Q N 2.794 122.495 119.800 -0.164 0.000 2.194 185 Q HA 0.116 4.435 4.340 -0.034 0.000 0.214 185 Q C -0.909 175.066 176.000 -0.042 0.000 0.838 185 Q CA -0.035 55.753 55.803 -0.024 0.000 0.972 185 Q CB 0.639 29.481 28.738 0.173 0.000 1.131 185 Q HN 0.731 nan 8.270 nan 0.000 0.498 186 Y N 0.667 120.671 120.300 -0.495 0.000 2.338 186 Y HA 0.413 4.918 4.550 -0.075 0.000 0.328 186 Y C -1.616 173.926 175.900 -0.597 0.000 0.965 186 Y CA -2.511 55.294 58.100 -0.492 0.000 1.208 186 Y CB 0.106 38.295 38.460 -0.453 0.000 1.132 186 Y HN -0.171 nan 8.280 nan 0.000 0.469 187 F N 5.826 125.787 119.950 0.018 0.000 2.325 187 F HA 0.475 4.969 4.527 -0.055 0.000 0.369 187 F C 0.544 176.356 175.800 0.019 0.000 1.095 187 F CA -0.652 57.340 58.000 -0.013 0.000 1.082 187 F CB 1.049 39.848 39.000 -0.336 0.000 1.289 187 F HN 0.353 nan 8.300 nan 0.000 0.462 188 R N 3.605 124.164 120.500 0.098 0.000 2.391 188 R HA 0.509 4.828 4.340 -0.034 0.000 0.310 188 R C -1.277 175.070 176.300 0.077 0.000 1.174 188 R CA -0.297 55.783 56.100 -0.032 0.000 1.118 188 R CB 0.369 30.474 30.300 -0.325 0.000 1.134 188 R HN 0.485 nan 8.270 nan 0.000 0.524 189 V N 3.982 123.926 119.914 0.049 0.000 2.498 189 V HA 0.277 4.377 4.120 -0.034 0.000 0.279 189 V C 0.599 176.904 176.094 0.352 0.000 1.048 189 V CA -0.296 62.151 62.300 0.244 0.000 0.967 189 V CB 1.294 33.245 31.823 0.213 0.000 0.988 189 V HN 0.859 nan 8.190 nan 0.000 0.473 190 T N 0.753 115.592 114.554 0.475 0.000 2.916 190 T HA 0.532 4.862 4.350 -0.034 0.000 0.292 190 T C -0.874 174.123 174.700 0.495 0.000 1.064 190 T CA -0.702 61.721 62.100 0.538 0.000 1.011 190 T CB 1.976 71.042 68.868 0.330 0.000 1.152 190 T HN 0.810 nan 8.240 nan 0.000 0.510 191 H N 1.099 120.257 119.070 0.146 0.000 2.744 191 H HA 0.447 4.980 4.556 -0.039 0.000 0.339 191 H C 0.928 176.285 175.328 0.047 0.000 1.004 191 H CA 0.053 55.968 56.048 -0.221 0.000 1.257 191 H CB 1.519 30.691 29.762 -0.983 0.000 1.552 191 H HN 1.221 nan 8.280 nan 0.000 0.522 192 S N 4.297 119.900 115.700 -0.162 0.000 4.108 192 S HA -0.401 4.048 4.470 -0.034 0.000 0.550 192 S C 0.838 175.539 174.600 0.168 0.000 1.916 192 S CA 1.617 59.748 58.200 -0.115 0.000 4.207 192 S CB -1.323 61.562 63.200 -0.526 0.000 0.522 192 S HN 0.935 nan 8.310 nan 0.000 0.534 193 N N 2.530 121.223 118.700 -0.012 0.000 2.453 193 N HA 0.245 4.965 4.740 -0.034 0.000 0.270 193 N C -0.559 174.976 175.510 0.043 0.000 1.195 193 N CA 0.323 53.398 53.050 0.042 0.000 0.902 193 N CB -0.449 38.054 38.487 0.027 0.000 1.186 193 N HN 0.675 nan 8.380 nan 0.000 0.510 194 D N 0.440 120.880 120.400 0.067 0.000 2.586 194 D HA -0.007 4.612 4.640 -0.034 0.000 0.234 194 D C 1.277 177.657 176.300 0.132 0.000 1.132 194 D CA 0.495 54.592 54.000 0.163 0.000 0.860 194 D CB 0.801 41.773 40.800 0.288 0.000 1.159 194 D HN 0.437 nan 8.370 nan 0.000 0.490 195 G N 3.907 112.776 108.800 0.115 0.000 2.572 195 G HA2 -0.124 3.815 3.960 -0.034 0.000 0.216 195 G HA3 -0.124 3.815 3.960 -0.034 0.000 0.216 195 G C 1.568 176.509 174.900 0.068 0.000 1.133 195 G CA -0.003 45.139 45.100 0.070 0.000 0.791 195 G HN 0.576 nan 8.290 nan 0.000 0.538 196 I N 1.586 122.211 120.570 0.093 0.000 2.315 196 I HA -0.024 4.125 4.170 -0.034 0.000 0.248 196 I C -0.542 175.638 176.117 0.104 0.000 1.117 196 I CA 0.502 61.849 61.300 0.078 0.000 1.404 196 I CB -1.782 36.266 38.000 0.079 0.000 1.071 196 I HN 0.052 nan 8.210 nan 0.000 0.419 197 P HA -0.056 nan 4.420 nan 0.000 0.231 197 P C 0.831 178.260 177.300 0.216 0.000 1.158 197 P CA 1.009 64.240 63.100 0.218 0.000 0.763 197 P CB -0.118 31.660 31.700 0.131 0.000 0.805 198 N N -0.948 117.805 118.700 0.089 0.000 2.322 198 N HA 0.108 4.827 4.740 -0.034 0.000 0.194 198 N C 0.176 175.662 175.510 -0.039 0.000 1.126 198 N CA 0.382 53.448 53.050 0.028 0.000 0.845 198 N CB 0.429 38.927 38.487 0.018 0.000 0.976 198 N HN 0.254 nan 8.380 nan 0.000 0.475 199 L N 0.851 122.033 121.223 -0.068 0.000 2.381 199 L HA 0.499 4.819 4.340 -0.034 0.000 0.268 199 L C -2.428 174.220 176.870 -0.370 0.000 0.997 199 L CA -2.100 52.628 54.840 -0.187 0.000 0.818 199 L CB 2.395 44.416 42.059 -0.064 0.000 1.310 199 L HN -0.298 nan 8.230 nan 0.000 0.416 200 P HA 0.069 nan 4.420 nan 0.000 0.270 200 P C -2.537 174.511 177.300 -0.419 0.000 1.227 200 P CA -0.846 61.687 63.100 -0.944 0.000 0.788 200 P CB -0.330 30.371 31.700 -1.664 0.000 0.926 201 P HA -0.005 nan 4.420 nan 0.000 0.269 201 P C 0.326 177.604 177.300 -0.037 0.000 1.209 201 P CA 0.251 63.302 63.100 -0.081 0.000 0.776 201 P CB 0.329 32.019 31.700 -0.017 0.000 0.876 202 A N 3.539 126.348 122.820 -0.019 0.000 1.978 202 A HA -0.221 4.078 4.320 -0.034 0.000 0.220 202 A C 1.895 179.501 177.584 0.037 0.000 1.170 202 A CA 1.704 53.749 52.037 0.014 0.000 0.636 202 A CB -1.190 17.804 19.000 -0.009 0.000 0.810 202 A HN 0.711 nan 8.150 nan 0.000 0.448 203 E N 0.087 120.303 120.200 0.025 0.000 2.267 203 E HA -0.280 4.050 4.350 -0.034 0.000 0.197 203 E C 1.350 177.978 176.600 0.048 0.000 0.998 203 E CA 1.472 57.888 56.400 0.027 0.000 0.830 203 E CB -0.443 29.268 29.700 0.018 0.000 0.751 203 E HN 0.794 nan 8.360 nan 0.000 0.491 204 Q N 0.112 119.966 119.800 0.091 0.000 2.415 204 Q HA 0.127 4.446 4.340 -0.034 0.000 0.206 204 Q C 0.511 176.595 176.000 0.139 0.000 0.946 204 Q CA 0.369 56.257 55.803 0.142 0.000 0.951 204 Q CB 0.530 29.386 28.738 0.197 0.000 1.026 204 Q HN 0.571 nan 8.270 nan 0.000 0.510 205 G N 0.211 109.051 108.800 0.066 0.000 2.140 205 G HA2 -0.269 3.671 3.960 -0.034 0.000 0.211 205 G HA3 -0.269 3.671 3.960 -0.034 0.000 0.211 205 G C -0.618 174.169 174.900 -0.189 0.000 1.013 205 G CA -0.429 44.635 45.100 -0.059 0.000 0.705 205 G HN 0.287 nan 8.290 nan 0.000 0.508 206 Y N 0.056 120.310 120.300 -0.076 0.000 2.487 206 Y HA 0.728 5.251 4.550 -0.044 0.000 0.337 206 Y C 0.518 176.351 175.900 -0.112 0.000 1.076 206 Y CA 0.108 58.149 58.100 -0.099 0.000 1.115 206 Y CB 2.308 40.679 38.460 -0.147 0.000 1.235 206 Y HN 0.691 nan 8.280 nan 0.000 0.468 207 A N 1.476 124.309 122.820 0.021 0.000 2.594 207 A HA 0.576 4.875 4.320 -0.034 0.000 0.295 207 A C -1.780 175.773 177.584 -0.052 0.000 1.071 207 A CA -0.808 51.209 52.037 -0.033 0.000 0.685 207 A CB 1.091 20.088 19.000 -0.004 0.000 1.285 207 A HN 0.762 nan 8.150 nan 0.000 0.405 208 H N 0.239 119.320 119.070 0.018 0.000 2.481 208 H HA 0.597 5.121 4.556 -0.054 0.000 0.339 208 H C 0.721 176.010 175.328 -0.066 0.000 1.131 208 H CA 0.697 56.736 56.048 -0.015 0.000 1.301 208 H CB 1.818 31.545 29.762 -0.058 0.000 1.476 208 H HN 0.943 nan 8.280 nan 0.000 0.529 209 G N -0.349 108.479 108.800 0.047 0.000 2.887 209 G HA2 0.534 4.474 3.960 -0.034 0.000 0.277 209 G HA3 0.534 4.474 3.960 -0.034 0.000 0.277 209 G C -0.123 174.495 174.900 -0.471 0.000 1.346 209 G CA -0.274 44.761 45.100 -0.108 0.000 1.058 209 G HN 0.858 nan 8.290 nan 0.000 0.535 210 G N -2.614 105.801 108.800 -0.641 0.000 2.781 210 G HA2 0.155 4.094 3.960 -0.034 0.000 0.683 210 G HA3 0.155 4.094 3.960 -0.034 0.000 0.683 210 G C -0.513 174.054 174.900 -0.554 0.000 1.390 210 G CA -0.318 44.137 45.100 -1.075 0.000 0.850 210 G HN 1.366 nan 8.290 nan 0.000 0.557 211 V N 1.069 120.713 119.914 -0.450 0.000 2.461 211 V HA 0.424 4.524 4.120 -0.034 0.000 0.275 211 V C 0.917 176.807 176.094 -0.339 0.000 1.047 211 V CA 0.285 62.383 62.300 -0.337 0.000 0.955 211 V CB 1.423 33.084 31.823 -0.269 0.000 0.988 211 V HN 0.851 nan 8.190 nan 0.000 0.471 212 E N 3.998 123.996 120.200 -0.338 0.000 2.289 212 E HA 0.252 4.581 4.350 -0.034 0.000 0.278 212 E C -1.612 174.816 176.600 -0.287 0.000 1.032 212 E CA -0.451 55.821 56.400 -0.214 0.000 0.854 212 E CB 0.638 30.228 29.700 -0.183 0.000 1.046 212 E HN 0.629 nan 8.360 nan 0.000 0.409 213 Y N 4.161 124.561 120.300 0.166 0.000 2.464 213 Y HA 0.216 4.738 4.550 -0.047 0.000 0.326 213 Y C -0.836 175.303 175.900 0.398 0.000 0.969 213 Y CA -0.819 57.458 58.100 0.295 0.000 1.270 213 Y CB 0.686 39.336 38.460 0.318 0.000 1.103 213 Y HN 0.545 nan 8.280 nan 0.000 0.491 214 W N 4.799 126.268 121.300 0.281 0.000 2.311 214 W HA 0.475 5.109 4.660 -0.043 0.000 0.317 214 W C -0.266 176.451 176.519 0.330 0.000 1.065 214 W CA -1.336 56.149 57.345 0.234 0.000 1.364 214 W CB 1.349 30.876 29.460 0.111 0.000 1.233 214 W HN 0.330 nan 8.180 nan 0.000 0.409 215 S N 5.818 121.623 115.700 0.177 0.000 2.422 215 S HA 0.455 4.904 4.470 -0.034 0.000 0.283 215 S C -0.572 173.908 174.600 -0.200 0.000 1.163 215 S CA -0.455 57.782 58.200 0.061 0.000 1.054 215 S CB -0.130 63.053 63.200 -0.028 0.000 0.967 215 S HN 0.258 nan 8.310 nan 0.000 0.499 216 V N 5.201 124.950 119.914 -0.276 0.000 2.644 216 V HA 0.347 4.447 4.120 -0.034 0.000 0.295 216 V C 0.143 176.211 176.094 -0.044 0.000 1.053 216 V CA -0.934 61.154 62.300 -0.355 0.000 0.987 216 V CB 1.569 33.101 31.823 -0.484 0.000 1.006 216 V HN 0.764 nan 8.190 nan 0.000 0.472 217 D N 4.199 124.586 120.400 -0.022 0.000 2.304 217 D HA 0.331 4.951 4.640 -0.034 0.000 0.247 217 D C -2.118 174.179 176.300 -0.005 0.000 1.089 217 D CA -0.865 53.168 54.000 0.054 0.000 0.910 217 D CB 0.911 41.755 40.800 0.073 0.000 1.199 217 D HN 0.387 nan 8.370 nan 0.000 0.426 218 P HA 0.090 nan 4.420 nan 0.000 0.275 218 P C -0.656 176.595 177.300 -0.081 0.000 1.227 218 P CA -0.383 62.666 63.100 -0.084 0.000 0.781 218 P CB 0.131 31.742 31.700 -0.149 0.000 0.906 219 Y N 0.371 120.707 120.300 0.059 0.000 2.346 219 Y HA 0.537 5.070 4.550 -0.028 0.000 0.330 219 Y C 0.434 176.413 175.900 0.131 0.000 1.178 219 Y CA -0.702 57.478 58.100 0.134 0.000 1.331 219 Y CB 0.377 38.949 38.460 0.187 0.000 1.253 219 Y HN 0.618 nan 8.280 nan 0.000 0.529 220 S N 1.029 116.855 115.700 0.210 0.000 2.656 220 S HA 0.595 5.044 4.470 -0.034 0.000 0.265 220 S C 0.273 174.640 174.600 -0.388 0.000 1.110 220 S CA -0.681 57.381 58.200 -0.231 0.000 0.821 220 S CB 0.678 63.741 63.200 -0.228 0.000 1.099 220 S HN 1.277 nan 8.310 nan 0.000 0.471 221 A N 1.151 123.473 122.820 -0.831 0.000 1.902 221 A HA -0.120 4.180 4.320 -0.034 0.000 0.217 221 A C 2.231 179.726 177.584 -0.148 0.000 1.181 221 A CA 2.001 53.812 52.037 -0.377 0.000 0.623 221 A CB -1.321 17.483 19.000 -0.327 0.000 0.818 221 A HN 0.993 nan 8.150 nan 0.000 0.443 222 Q N -1.444 118.249 119.800 -0.177 0.000 2.369 222 Q HA -0.077 4.243 4.340 -0.034 0.000 0.206 222 Q C 0.816 176.713 176.000 -0.172 0.000 0.963 222 Q CA 1.493 57.207 55.803 -0.148 0.000 0.894 222 Q CB -0.294 28.366 28.738 -0.129 0.000 0.965 222 Q HN 0.468 nan 8.270 nan 0.000 0.475 223 N N 0.462 119.094 118.700 -0.114 0.000 2.328 223 N HA 0.131 4.850 4.740 -0.034 0.000 0.247 223 N C -1.359 174.176 175.510 0.041 0.000 1.165 223 N CA 0.001 53.013 53.050 -0.063 0.000 0.873 223 N CB 0.886 39.372 38.487 -0.001 0.000 1.125 223 N HN 0.079 nan 8.380 nan 0.000 0.513 224 T N 0.356 114.920 114.554 0.017 0.000 2.807 224 T HA 0.451 4.781 4.350 -0.034 0.000 0.279 224 T C -0.685 174.072 174.700 0.096 0.000 0.993 224 T CA -0.290 61.943 62.100 0.222 0.000 0.970 224 T CB 0.826 69.923 68.868 0.383 0.000 0.950 224 T HN -0.096 nan 8.240 nan 0.000 0.441 225 F N 1.368 121.446 119.950 0.213 0.000 2.458 225 F HA 0.580 5.084 4.527 -0.038 0.000 0.330 225 F C 0.085 175.985 175.800 0.167 0.000 1.082 225 F CA -1.209 56.920 58.000 0.216 0.000 0.995 225 F CB 1.353 40.552 39.000 0.331 0.000 1.170 225 F HN 0.165 nan 8.300 nan 0.000 0.478 226 V N 2.372 122.409 119.914 0.205 0.000 2.350 226 V HA 0.330 4.429 4.120 -0.034 0.000 0.276 226 V C -0.677 175.396 176.094 -0.035 0.000 1.028 226 V CA -0.694 61.566 62.300 -0.066 0.000 0.860 226 V CB 0.829 32.618 31.823 -0.056 0.000 0.990 226 V HN 0.837 nan 8.190 nan 0.000 0.453 227 c N 4.349 122.871 118.600 -0.130 0.000 2.319 227 c HA 0.842 5.392 4.570 -0.034 0.000 0.323 227 c C 0.602 174.601 174.090 -0.152 0.000 1.277 227 c CA -0.596 55.679 56.329 -0.091 0.000 1.517 227 c CB 0.706 43.165 42.510 -0.086 0.000 2.206 227 c HN 0.975 nan 8.230 nan 0.000 0.486 228 T N -0.116 114.372 114.554 -0.110 0.000 2.901 228 T HA 0.923 5.252 4.350 -0.034 0.000 0.293 228 T C 0.063 174.714 174.700 -0.082 0.000 1.084 228 T CA 0.381 62.416 62.100 -0.109 0.000 1.008 228 T CB 1.530 70.343 68.868 -0.092 0.000 1.170 228 T HN 2.249 nan 8.240 nan 0.000 0.509 229 G N 0.943 109.698 108.800 -0.076 0.000 2.760 229 G HA2 -0.102 3.838 3.960 -0.034 0.000 0.246 229 G HA3 -0.102 3.838 3.960 -0.034 0.000 0.246 229 G C -0.328 174.537 174.900 -0.058 0.000 1.359 229 G CA 0.130 45.195 45.100 -0.058 0.000 0.861 229 G HN 0.780 nan 8.290 nan 0.000 0.541 230 D N 0.765 121.137 120.400 -0.046 0.000 2.360 230 D HA 0.136 4.755 4.640 -0.034 0.000 0.210 230 D C 1.059 177.333 176.300 -0.043 0.000 1.047 230 D CA 0.581 54.556 54.000 -0.040 0.000 0.854 230 D CB 0.226 41.008 40.800 -0.031 0.000 0.936 230 D HN 0.636 nan 8.370 nan 0.000 0.514 231 E N 0.723 120.894 120.200 -0.049 0.000 2.392 231 E HA 0.165 4.495 4.350 -0.034 0.000 0.264 231 E C -0.088 176.469 176.600 -0.071 0.000 1.024 231 E CA -0.265 56.103 56.400 -0.053 0.000 0.903 231 E CB 1.789 31.458 29.700 -0.051 0.000 0.963 231 E HN -0.183 nan 8.360 nan 0.000 0.432 232 V N 4.047 123.919 119.914 -0.070 0.000 2.485 232 V HA -0.013 4.087 4.120 -0.034 0.000 0.287 232 V C 0.405 176.420 176.094 -0.132 0.000 1.022 232 V CA 0.683 62.928 62.300 -0.092 0.000 1.067 232 V CB -0.207 31.572 31.823 -0.074 0.000 0.967 232 V HN 0.688 nan 8.190 nan 0.000 0.479 233 Q N 3.431 123.114 119.800 -0.195 0.000 2.782 233 Q HA 0.493 4.813 4.340 -0.034 0.000 0.308 233 Q C -0.080 175.625 176.000 -0.492 0.000 0.883 233 Q CA -0.583 55.052 55.803 -0.279 0.000 0.755 233 Q CB 1.267 29.881 28.738 -0.206 0.000 1.454 233 Q HN 0.556 nan 8.270 nan 0.000 0.452 234 c N -1.088 117.036 118.600 -0.793 0.000 0.168 234 c HA -0.349 4.201 4.570 -0.034 0.000 0.017 234 c C 2.321 175.397 174.090 -1.691 0.000 0.171 234 c CA 0.690 56.052 56.329 -1.612 0.000 0.499 234 c CB -1.897 40.097 42.510 -0.860 0.000 3.212 234 c HN 1.178 nan 8.230 nan 0.000 1.118 235 C N 1.401 119.857 119.300 -1.406 0.000 2.413 235 C HA -0.086 4.353 4.460 -0.034 0.000 0.276 235 C C 2.393 177.183 174.990 -0.333 0.000 1.248 235 C CA 2.444 61.078 59.018 -0.640 0.000 1.742 235 C CB -1.915 25.703 27.740 -0.203 0.000 2.017 235 C HN 0.839 nan 8.230 nan 0.000 0.481 236 E N 0.993 121.017 120.200 -0.292 0.000 2.204 236 E HA -0.010 4.320 4.350 -0.034 0.000 0.195 236 E C 2.248 178.755 176.600 -0.156 0.000 0.990 236 E CA 1.354 57.665 56.400 -0.149 0.000 0.821 236 E CB -0.403 29.244 29.700 -0.089 0.000 0.750 236 E HN 0.750 nan 8.360 nan 0.000 0.477 237 A N 0.662 123.338 122.820 -0.239 0.000 2.119 237 A HA -0.147 4.152 4.320 -0.034 0.000 0.217 237 A C 1.714 179.218 177.584 -0.133 0.000 1.153 237 A CA 0.845 52.770 52.037 -0.186 0.000 0.692 237 A CB -0.128 18.732 19.000 -0.232 0.000 0.799 237 A HN 0.061 nan 8.150 nan 0.000 0.458 238 Q N -1.044 118.677 119.800 -0.132 0.000 2.311 238 Q HA 0.064 4.383 4.340 -0.034 0.000 0.203 238 Q C 1.365 177.350 176.000 -0.024 0.000 0.954 238 Q CA 0.757 56.532 55.803 -0.047 0.000 0.885 238 Q CB -0.679 28.065 28.738 0.010 0.000 0.963 238 Q HN 0.911 nan 8.270 nan 0.000 0.471 239 G N 1.359 110.139 108.800 -0.033 0.000 2.283 239 G HA2 -0.259 3.681 3.960 -0.034 0.000 0.280 239 G HA3 -0.259 3.681 3.960 -0.034 0.000 0.280 239 G C 0.561 175.462 174.900 0.003 0.000 1.029 239 G CA 0.194 45.285 45.100 -0.015 0.000 0.840 239 G HN 0.548 nan 8.290 nan 0.000 0.505 240 G N -1.005 107.803 108.800 0.012 0.000 2.562 240 G HA2 0.396 4.336 3.960 -0.034 0.000 0.233 240 G HA3 0.396 4.336 3.960 -0.034 0.000 0.233 240 G C 0.177 175.093 174.900 0.027 0.000 1.266 240 G CA -0.136 44.980 45.100 0.026 0.000 0.852 240 G HN 0.439 nan 8.290 nan 0.000 0.581 241 Q N 1.185 121.002 119.800 0.028 0.000 2.394 241 Q HA 0.485 4.805 4.340 -0.034 0.000 0.259 241 Q C 0.815 176.831 176.000 0.026 0.000 1.021 241 Q CA 0.372 56.190 55.803 0.026 0.000 0.805 241 Q CB 1.003 29.755 28.738 0.022 0.000 1.226 241 Q HN 1.274 nan 8.270 nan 0.000 0.476 242 G N 1.305 110.118 108.800 0.021 0.000 2.562 242 G HA2 -0.283 3.657 3.960 -0.034 0.000 0.250 242 G HA3 -0.283 3.657 3.960 -0.034 0.000 0.250 242 G C -0.395 174.482 174.900 -0.038 0.000 1.269 242 G CA -0.475 44.626 45.100 0.002 0.000 0.919 242 G HN 0.445 nan 8.290 nan 0.000 0.574 243 V N 3.184 123.047 119.914 -0.085 0.000 2.364 243 V HA 0.386 4.486 4.120 -0.034 0.000 0.252 243 V C 0.608 176.714 176.094 0.020 0.000 1.075 243 V CA 0.509 62.695 62.300 -0.190 0.000 1.033 243 V CB -0.419 31.295 31.823 -0.181 0.000 1.116 243 V HN 1.007 nan 8.190 nan 0.000 0.488 244 N N 2.759 121.529 118.700 0.117 0.000 2.653 244 N HA 0.334 5.054 4.740 -0.034 0.000 0.294 244 N C 0.449 176.090 175.510 0.218 0.000 1.305 244 N CA -0.969 52.169 53.050 0.147 0.000 0.827 244 N CB 0.787 39.333 38.487 0.097 0.000 1.415 244 N HN 0.096 nan 8.380 nan 0.000 0.546 245 D N -0.061 120.428 120.400 0.148 0.000 2.123 245 D HA -0.069 4.550 4.640 -0.034 0.000 0.196 245 D C 1.700 178.098 176.300 0.162 0.000 0.992 245 D CA 2.051 56.133 54.000 0.138 0.000 0.833 245 D CB -0.578 40.278 40.800 0.093 0.000 0.954 245 D HN 0.696 nan 8.370 nan 0.000 0.455 246 A N 0.354 123.254 122.820 0.135 0.000 1.940 246 A HA -0.246 4.054 4.320 -0.034 0.000 0.219 246 A C 1.989 179.752 177.584 0.298 0.000 1.176 246 A CA 2.138 54.243 52.037 0.114 0.000 0.631 246 A CB -1.021 17.898 19.000 -0.135 0.000 0.814 246 A HN 0.490 nan 8.150 nan 0.000 0.446 247 H N 0.613 119.828 119.070 0.243 0.000 2.387 247 H HA -0.130 4.399 4.556 -0.045 0.000 0.299 247 H C 2.051 177.669 175.328 0.484 0.000 1.099 247 H CA 2.650 58.931 56.048 0.387 0.000 1.315 247 H CB -0.490 29.426 29.762 0.257 0.000 1.380 247 H HN 0.470 nan 8.280 nan 0.000 0.513 248 T N -3.087 111.461 114.554 -0.010 0.000 2.995 248 T HA 0.017 4.347 4.350 -0.034 0.000 0.269 248 T C 0.546 175.182 174.700 -0.107 0.000 1.091 248 T CA 0.876 62.873 62.100 -0.171 0.000 1.128 248 T CB -0.236 68.613 68.868 -0.033 0.000 0.891 248 T HN 0.281 nan 8.240 nan 0.000 0.492 249 T N 1.651 116.207 114.554 0.003 0.000 2.906 249 T HA 0.496 4.825 4.350 -0.034 0.000 0.302 249 T C -1.866 172.631 174.700 -0.339 0.000 1.002 249 T CA -0.525 61.507 62.100 -0.113 0.000 0.988 249 T CB 0.767 69.588 68.868 -0.078 0.000 0.972 249 T HN 0.184 nan 8.240 nan 0.000 0.447 250 Y N 1.854 121.878 120.300 -0.460 0.000 2.341 250 Y HA 0.466 5.020 4.550 0.006 0.000 0.338 250 Y C 0.264 175.757 175.900 -0.677 0.000 0.965 250 Y CA -1.796 55.918 58.100 -0.642 0.000 1.108 250 Y CB 0.693 38.908 38.460 -0.408 0.000 1.180 250 Y HN 0.703 nan 8.280 nan 0.000 0.458 251 F N 1.600 121.121 119.950 -0.715 0.000 3.067 251 F HA -0.235 4.266 4.527 -0.044 0.000 0.279 251 F C 1.420 176.517 175.800 -1.172 0.000 0.945 251 F CA 1.048 58.382 58.000 -1.109 0.000 0.948 251 F CB -1.670 36.973 39.000 -0.596 0.000 0.898 251 F HN 0.845 nan 8.300 nan 0.000 0.746 252 G N -0.815 107.461 108.800 -0.874 0.000 2.155 252 G HA2 -0.336 3.603 3.960 -0.034 0.000 0.257 252 G HA3 -0.336 3.603 3.960 -0.034 0.000 0.257 252 G C 0.173 175.026 174.900 -0.077 0.000 0.983 252 G CA 0.246 45.196 45.100 -0.250 0.000 0.676 252 G HN 0.484 nan 8.290 nan 0.000 0.528 253 M N 1.812 121.329 119.600 -0.137 0.000 2.072 253 M HA 0.350 4.809 4.480 -0.034 0.000 0.331 253 M C -0.026 176.251 176.300 -0.040 0.000 1.004 253 M CA -0.248 55.051 55.300 -0.002 0.000 0.952 253 M CB 1.597 34.060 32.600 -0.227 0.000 1.511 253 M HN 0.049 nan 8.290 nan 0.000 0.422 254 T N 1.605 116.202 114.554 0.071 0.000 2.856 254 T HA 0.210 4.540 4.350 -0.034 0.000 0.292 254 T C 0.374 175.054 174.700 -0.033 0.000 0.980 254 T CA -0.425 61.659 62.100 -0.028 0.000 1.091 254 T CB 0.794 69.657 68.868 -0.009 0.000 0.936 254 T HN 0.608 nan 8.240 nan 0.000 0.503 255 S N 2.270 117.804 115.700 -0.275 0.000 2.626 255 S HA 0.303 4.752 4.470 -0.034 0.000 0.303 255 S C 1.656 176.129 174.600 -0.211 0.000 1.256 255 S CA 0.558 58.461 58.200 -0.495 0.000 1.069 255 S CB -0.184 62.313 63.200 -1.172 0.000 0.807 255 S HN 1.186 nan 8.310 nan 0.000 0.500 256 G N 2.302 111.153 108.800 0.084 0.000 2.189 256 G HA2 -0.316 3.623 3.960 -0.034 0.000 0.267 256 G HA3 -0.316 3.623 3.960 -0.034 0.000 0.267 256 G C 0.842 175.770 174.900 0.046 0.000 0.975 256 G CA 0.419 45.616 45.100 0.163 0.000 0.644 256 G HN 1.058 nan 8.290 nan 0.000 0.537 257 A N -0.869 121.957 122.820 0.011 0.000 2.016 257 A HA 0.367 4.666 4.320 -0.034 0.000 0.217 257 A C 2.080 179.403 177.584 -0.435 0.000 1.162 257 A CA 1.726 53.676 52.037 -0.146 0.000 0.662 257 A CB -0.426 18.535 19.000 -0.065 0.000 0.812 257 A HN 1.761 nan 8.150 nan 0.000 0.450 258 c N -0.048 117.930 118.600 -1.038 0.000 4.350 258 c HA -0.131 4.418 4.570 -0.034 0.000 0.302 258 c C 1.656 175.089 174.090 -1.096 0.000 1.390 258 c CA 0.950 56.411 56.329 -1.447 0.000 2.016 258 c CB -3.294 38.825 42.510 -0.652 0.000 1.271 258 c HN 0.829 nan 8.230 nan 0.000 0.760 259 T N -3.795 110.188 114.554 -0.952 0.000 3.060 259 T HA 0.210 4.539 4.350 -0.034 0.000 0.249 259 T C 0.288 174.876 174.700 -0.187 0.000 1.079 259 T CA 0.468 62.346 62.100 -0.370 0.000 1.013 259 T CB 0.066 68.863 68.868 -0.119 0.000 0.975 259 T HN 0.857 nan 8.240 nan 0.000 0.518 260 W N 1.231 122.500 121.300 -0.052 0.000 2.303 260 W HA 0.737 5.383 4.660 -0.022 0.000 0.334 260 W C -0.275 176.212 176.519 -0.054 0.000 1.197 260 W CA -1.598 55.714 57.345 -0.055 0.000 1.262 260 W CB 0.251 29.664 29.460 -0.079 0.000 1.153 260 W HN -0.220 nan 8.180 nan 0.000 0.596 261 V N 0.000 120.004 119.914 0.150 0.000 2.409 261 V HA 0.000 4.099 4.120 -0.034 0.000 0.244 261 V CA 0.000 62.341 62.300 0.068 0.000 1.235 261 V CB 0.000 31.848 31.823 0.042 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556