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 3fr9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGDNIVLYYF DARGKAELIR LIFAYLGIEY TDKRFGXXGD AFVEFKNFKK DATA SEQUENCE EKDTPFEQVP ILQIGDLILA QSQAIVRYLS KKYNICGESE LNEFYADMIF DATA SEQUENCE CGVQDIHYKF NNTNLFKQNE TTFLNEDLPK WSGYFEKLLK KNHXXXXXXX DATA SEQUENCE YYFVGNNLTY ADLAVFNLYD DIETKYPSSL KNFPLLKAHN EFISNLPNIK DATA SEQUENCE NYITNRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 G N -0.523 108.308 108.800 0.053 0.000 2.608 2 G HA2 0.538 4.484 3.960 -0.022 0.000 0.291 2 G HA3 0.538 4.484 3.960 -0.022 0.000 0.291 2 G C -0.689 174.240 174.900 0.048 0.000 1.425 2 G CA 0.398 45.531 45.100 0.054 0.000 0.787 2 G HN 0.436 nan 8.290 nan 0.000 0.484 3 D N -0.284 120.144 120.400 0.045 0.000 4.570 3 D HA -0.303 4.324 4.640 -0.022 0.000 0.219 3 D C 0.503 176.819 176.300 0.026 0.000 0.595 3 D CA 1.752 55.772 54.000 0.033 0.000 1.484 3 D CB -1.212 39.602 40.800 0.024 0.000 0.932 3 D HN 0.806 nan 8.370 nan 0.000 0.407 4 N N 1.516 120.231 118.700 0.024 0.000 2.400 4 N HA 0.172 4.899 4.740 -0.022 0.000 0.278 4 N C -0.606 174.915 175.510 0.018 0.000 1.247 4 N CA -0.085 52.973 53.050 0.013 0.000 0.970 4 N CB -0.171 38.327 38.487 0.019 0.000 1.312 4 N HN 0.376 nan 8.380 nan 0.000 0.488 5 I N 3.954 124.518 120.570 -0.010 0.000 2.352 5 I HA 0.198 4.355 4.170 -0.022 0.000 0.290 5 I C -0.169 175.930 176.117 -0.031 0.000 1.036 5 I CA -0.692 60.595 61.300 -0.021 0.000 1.336 5 I CB 0.457 38.380 38.000 -0.129 0.000 1.407 5 I HN 0.094 nan 8.210 nan 0.000 0.497 6 V N 7.363 127.263 119.914 -0.023 0.000 2.483 6 V HA 0.338 4.445 4.120 -0.022 0.000 0.297 6 V C -0.246 175.729 176.094 -0.197 0.000 1.027 6 V CA -0.737 61.466 62.300 -0.162 0.000 0.855 6 V CB 2.308 33.957 31.823 -0.290 0.000 0.995 6 V HN 0.501 nan 8.190 nan 0.000 0.424 7 L N 6.126 127.284 121.223 -0.108 0.000 2.275 7 L HA 0.589 4.916 4.340 -0.022 0.000 0.288 7 L C -1.102 175.602 176.870 -0.276 0.000 1.046 7 L CA 0.124 54.952 54.840 -0.020 0.000 0.805 7 L CB 0.726 42.928 42.059 0.239 0.000 1.193 7 L HN 0.551 nan 8.230 nan 0.000 0.426 8 Y N 5.699 125.995 120.300 -0.007 0.000 2.335 8 Y HA 0.568 5.104 4.550 -0.022 0.000 0.338 8 Y C -0.507 175.208 175.900 -0.308 0.000 0.977 8 Y CA -0.157 57.755 58.100 -0.313 0.000 1.114 8 Y CB 1.279 39.500 38.460 -0.399 0.000 1.182 8 Y HN 0.624 nan 8.280 nan 0.000 0.463 9 Y N 1.196 121.088 120.300 -0.680 0.000 2.788 9 Y HA 0.460 4.997 4.550 -0.021 0.000 0.335 9 Y C -1.322 174.120 175.900 -0.763 0.000 1.287 9 Y CA -1.919 55.871 58.100 -0.518 0.000 1.068 9 Y CB 1.168 39.549 38.460 -0.132 0.000 1.340 9 Y HN 0.425 nan 8.280 nan 0.000 0.449 10 F N 1.316 120.800 119.950 -0.777 0.000 2.399 10 F HA 0.142 4.656 4.527 -0.022 0.000 0.313 10 F C 0.695 176.416 175.800 -0.133 0.000 1.202 10 F CA 0.048 57.823 58.000 -0.374 0.000 1.192 10 F CB 0.294 39.016 39.000 -0.464 0.000 1.256 10 F HN 0.403 nan 8.300 nan 0.000 0.558 11 D N 1.192 121.691 120.400 0.164 0.000 2.671 11 D HA 0.441 5.068 4.640 -0.022 0.000 0.228 11 D C -0.729 175.653 176.300 0.136 0.000 1.102 11 D CA 0.338 54.413 54.000 0.125 0.000 1.044 11 D CB -0.539 40.319 40.800 0.097 0.000 1.113 11 D HN 0.626 nan 8.370 nan 0.000 0.480 12 A N 1.856 124.801 122.820 0.209 0.000 2.599 12 A HA 0.528 4.835 4.320 -0.022 0.000 0.290 12 A C 0.707 178.466 177.584 0.292 0.000 1.101 12 A CA -0.758 51.400 52.037 0.201 0.000 0.674 12 A CB 1.098 20.188 19.000 0.150 0.000 1.277 12 A HN 0.252 nan 8.150 nan 0.000 0.419 13 R N 0.315 120.933 120.500 0.197 0.000 2.051 13 R HA 0.282 4.609 4.340 -0.022 0.000 0.225 13 R C 1.863 178.234 176.300 0.120 0.000 1.155 13 R CA 1.583 57.775 56.100 0.153 0.000 0.945 13 R CB -0.676 29.697 30.300 0.122 0.000 0.840 13 R HN 1.582 nan 8.270 nan 0.000 0.432 14 G N 1.570 110.454 108.800 0.141 0.000 2.698 14 G HA2 -0.385 3.562 3.960 -0.022 0.000 0.337 14 G HA3 -0.385 3.562 3.960 -0.022 0.000 0.337 14 G C 0.600 175.452 174.900 -0.080 0.000 1.286 14 G CA 1.021 46.192 45.100 0.118 0.000 1.000 14 G HN 0.289 nan 8.290 nan 0.000 0.547 15 K N 1.207 121.500 120.400 -0.177 0.000 2.404 15 K HA 0.428 4.735 4.320 -0.022 0.000 0.194 15 K C 2.234 178.578 176.600 -0.427 0.000 1.023 15 K CA 1.033 57.175 56.287 -0.241 0.000 1.094 15 K CB 0.524 33.008 32.500 -0.028 0.000 0.841 15 K HN 0.586 nan 8.250 nan 0.000 0.523 16 A N 0.400 122.756 122.820 -0.772 0.000 2.252 16 A HA 0.020 4.327 4.320 -0.022 0.000 0.213 16 A C 1.890 179.333 177.584 -0.235 0.000 1.188 16 A CA 0.281 51.990 52.037 -0.546 0.000 0.863 16 A CB 0.150 18.698 19.000 -0.753 0.000 0.893 16 A HN 0.086 nan 8.150 nan 0.000 0.495 17 E N 0.191 120.303 120.200 -0.147 0.000 2.077 17 E HA -0.189 4.148 4.350 -0.022 0.000 0.193 17 E C 1.737 178.334 176.600 -0.005 0.000 0.989 17 E CA 1.352 57.756 56.400 0.007 0.000 0.800 17 E CB -0.327 29.420 29.700 0.078 0.000 0.746 17 E HN 0.431 nan 8.360 nan 0.000 0.452 18 L N 0.347 121.557 121.223 -0.021 0.000 2.046 18 L HA -0.086 4.241 4.340 -0.022 0.000 0.208 18 L C 2.107 178.876 176.870 -0.168 0.000 1.077 18 L CA 1.631 56.453 54.840 -0.030 0.000 0.747 18 L CB -0.543 41.539 42.059 0.038 0.000 0.896 18 L HN 0.258 nan 8.230 nan 0.000 0.432 19 I N -0.701 119.728 120.570 -0.235 0.000 2.208 19 I HA -0.334 3.822 4.170 -0.022 0.000 0.245 19 I C 2.627 178.399 176.117 -0.574 0.000 1.097 19 I CA 1.379 62.403 61.300 -0.459 0.000 1.363 19 I CB -0.418 37.350 38.000 -0.387 0.000 1.051 19 I HN 0.255 nan 8.210 nan 0.000 0.413 20 R N 0.497 120.827 120.500 -0.283 0.000 2.081 20 R HA -0.103 4.224 4.340 -0.022 0.000 0.235 20 R C 2.357 178.412 176.300 -0.408 0.000 1.131 20 R CA 1.210 57.197 56.100 -0.188 0.000 0.960 20 R CB -0.393 29.945 30.300 0.063 0.000 0.856 20 R HN 0.360 nan 8.270 nan 0.000 0.436 21 L N 0.432 121.451 121.223 -0.340 0.000 2.083 21 L HA -0.169 4.158 4.340 -0.022 0.000 0.209 21 L C 2.335 179.073 176.870 -0.221 0.000 1.083 21 L CA 1.168 55.829 54.840 -0.298 0.000 0.752 21 L CB -0.279 41.754 42.059 -0.043 0.000 0.899 21 L HN 0.188 nan 8.230 nan 0.000 0.433 22 I N -1.283 119.127 120.570 -0.268 0.000 2.252 22 I HA -0.291 3.866 4.170 -0.022 0.000 0.245 22 I C 2.317 178.308 176.117 -0.210 0.000 1.102 22 I CA 1.204 62.355 61.300 -0.248 0.000 1.385 22 I CB -0.261 37.515 38.000 -0.373 0.000 1.064 22 I HN 0.075 nan 8.210 nan 0.000 0.414 23 F N 1.156 120.917 119.950 -0.314 0.000 2.134 23 F HA -0.205 4.309 4.527 -0.021 0.000 0.299 23 F C 2.630 178.300 175.800 -0.217 0.000 1.097 23 F CA 1.091 58.870 58.000 -0.367 0.000 1.264 23 F CB -1.350 37.228 39.000 -0.704 0.000 1.001 23 F HN 0.018 nan 8.300 nan 0.000 0.479 24 A N -0.747 122.051 122.820 -0.038 0.000 1.858 24 A HA -0.281 4.026 4.320 -0.022 0.000 0.216 24 A C 2.169 179.746 177.584 -0.012 0.000 1.190 24 A CA 1.727 53.729 52.037 -0.058 0.000 0.617 24 A CB -1.644 17.174 19.000 -0.304 0.000 0.827 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 Y N 0.393 120.613 120.300 -0.133 0.000 2.165 25 Y HA -0.141 4.396 4.550 -0.021 0.000 0.286 25 Y C 1.802 177.649 175.900 -0.088 0.000 1.155 25 Y CA 2.015 60.047 58.100 -0.112 0.000 1.164 25 Y CB -0.250 38.133 38.460 -0.129 0.000 0.978 25 Y HN 0.196 nan 8.280 nan 0.000 0.513 26 L N -0.404 120.736 121.223 -0.138 0.000 2.492 26 L HA 0.162 4.489 4.340 -0.022 0.000 0.223 26 L C 1.585 178.342 176.870 -0.188 0.000 1.132 26 L CA 0.679 55.382 54.840 -0.229 0.000 0.850 26 L CB -0.596 41.334 42.059 -0.215 0.000 0.966 26 L HN 0.469 nan 8.230 nan 0.000 0.454 27 G N 1.308 110.035 108.800 -0.122 0.000 2.225 27 G HA2 -0.273 3.674 3.960 -0.022 0.000 0.264 27 G HA3 -0.273 3.674 3.960 -0.022 0.000 0.264 27 G C 0.003 174.868 174.900 -0.058 0.000 1.060 27 G CA -0.224 44.832 45.100 -0.073 0.000 0.833 27 G HN 0.278 nan 8.290 nan 0.000 0.498 28 I N 0.482 121.016 120.570 -0.060 0.000 2.342 28 I HA 0.253 4.410 4.170 -0.022 0.000 0.291 28 I C 0.851 176.939 176.117 -0.049 0.000 1.010 28 I CA -0.513 60.724 61.300 -0.104 0.000 1.308 28 I CB 1.357 39.233 38.000 -0.207 0.000 1.400 28 I HN 0.257 nan 8.210 nan 0.000 0.488 29 E N 7.448 127.619 120.200 -0.049 0.000 2.257 29 E HA 0.169 4.506 4.350 -0.022 0.000 0.278 29 E C -1.593 174.976 176.600 -0.051 0.000 1.049 29 E CA -0.217 56.162 56.400 -0.034 0.000 0.876 29 E CB 0.610 30.283 29.700 -0.046 0.000 1.035 29 E HN 0.483 nan 8.360 nan 0.000 0.419 30 Y N 0.058 120.182 120.300 -0.294 0.000 2.609 30 Y HA 0.382 4.920 4.550 -0.021 0.000 0.336 30 Y C -1.138 174.632 175.900 -0.218 0.000 1.129 30 Y CA -1.359 56.534 58.100 -0.346 0.000 1.040 30 Y CB 0.831 38.885 38.460 -0.677 0.000 1.310 30 Y HN 0.116 nan 8.280 nan 0.000 0.460 31 T N 2.592 116.980 114.554 -0.276 0.000 2.729 31 T HA 0.142 4.479 4.350 -0.022 0.000 0.296 31 T C -0.764 173.732 174.700 -0.340 0.000 0.928 31 T CA -0.168 61.736 62.100 -0.326 0.000 1.045 31 T CB 0.131 68.881 68.868 -0.198 0.000 0.902 31 T HN 0.610 nan 8.240 nan 0.000 0.500 32 D N 3.134 123.259 120.400 -0.457 0.000 2.558 32 D HA 0.127 4.754 4.640 -0.022 0.000 0.221 32 D C 0.116 176.317 176.300 -0.165 0.000 1.143 32 D CA -0.546 53.318 54.000 -0.226 0.000 1.010 32 D CB 0.157 40.823 40.800 -0.223 0.000 1.068 32 D HN 0.156 nan 8.370 nan 0.000 0.511 33 K N 2.341 122.606 120.400 -0.225 0.000 2.316 33 K HA 0.267 4.574 4.320 -0.022 0.000 0.289 33 K C -0.511 175.909 176.600 -0.300 0.000 1.070 33 K CA -0.243 55.903 56.287 -0.236 0.000 0.928 33 K CB 0.277 32.604 32.500 -0.288 0.000 1.039 33 K HN 0.192 nan 8.250 nan 0.000 0.480 34 R N 4.222 124.584 120.500 -0.229 0.000 2.494 34 R HA 0.355 4.682 4.340 -0.022 0.000 0.305 34 R C -0.600 175.576 176.300 -0.207 0.000 0.959 34 R CA -0.690 55.246 56.100 -0.274 0.000 0.864 34 R CB 1.095 31.349 30.300 -0.078 0.000 1.159 34 R HN 0.454 nan 8.270 nan 0.000 0.446 35 F N 1.909 121.800 119.950 -0.100 0.000 2.484 35 F HA 0.285 4.799 4.527 -0.022 0.000 0.360 35 F C 1.695 177.514 175.800 0.031 0.000 1.101 35 F CA 0.702 58.652 58.000 -0.084 0.000 1.251 35 F CB 0.648 39.482 39.000 -0.278 0.000 1.132 35 F HN 0.807 nan 8.300 nan 0.000 0.570 40 D N 1.254 121.719 120.400 0.108 0.000 2.339 40 D HA 0.497 5.124 4.640 -0.022 0.000 0.241 40 D C 1.474 177.880 176.300 0.176 0.000 1.183 40 D CA 0.373 54.453 54.000 0.134 0.000 0.859 40 D CB 1.553 42.428 40.800 0.124 0.000 1.067 40 D HN 0.511 nan 8.370 nan 0.000 0.484 41 A N 4.381 127.333 122.820 0.220 0.000 1.908 41 A HA -0.227 4.080 4.320 -0.022 0.000 0.218 41 A C 1.878 179.640 177.584 0.297 0.000 1.181 41 A CA 0.974 53.185 52.037 0.290 0.000 0.627 41 A CB -0.692 18.534 19.000 0.375 0.000 0.818 41 A HN 0.693 nan 8.150 nan 0.000 0.445 42 F N 0.179 120.236 119.950 0.178 0.000 2.186 42 F HA -0.123 4.391 4.527 -0.022 0.000 0.299 42 F C 2.259 178.133 175.800 0.122 0.000 1.090 42 F CA 1.738 59.847 58.000 0.183 0.000 1.307 42 F CB 0.028 39.098 39.000 0.117 0.000 1.019 42 F HN 0.045 nan 8.300 nan 0.000 0.489 43 V N -0.021 120.042 119.914 0.249 0.000 2.323 43 V HA -0.243 3.864 4.120 -0.022 0.000 0.244 43 V C 2.159 178.255 176.094 0.003 0.000 1.041 43 V CA 2.086 64.458 62.300 0.120 0.000 1.025 43 V CB -0.593 31.304 31.823 0.123 0.000 0.656 43 V HN 0.271 nan 8.190 nan 0.000 0.451 44 E N -0.512 119.695 120.200 0.011 0.000 2.118 44 E HA -0.264 4.073 4.350 -0.022 0.000 0.195 44 E C 2.028 178.448 176.600 -0.300 0.000 0.992 44 E CA 1.704 58.074 56.400 -0.050 0.000 0.804 44 E CB -0.227 29.518 29.700 0.074 0.000 0.741 44 E HN 0.674 nan 8.360 nan 0.000 0.458 45 F N 1.675 121.207 119.950 -0.696 0.000 2.186 45 F HA -0.149 4.365 4.527 -0.022 0.000 0.299 45 F C 2.331 177.872 175.800 -0.432 0.000 1.090 45 F CA 1.181 58.595 58.000 -0.977 0.000 1.307 45 F CB 0.180 38.643 39.000 -0.896 0.000 1.019 45 F HN -0.193 nan 8.300 nan 0.000 0.489 46 K N 0.326 120.455 120.400 -0.450 0.000 2.057 46 K HA -0.186 4.121 4.320 -0.022 0.000 0.207 46 K C 1.767 178.182 176.600 -0.308 0.000 1.049 46 K CA 1.644 57.682 56.287 -0.414 0.000 0.931 46 K CB -0.138 32.220 32.500 -0.236 0.000 0.714 46 K HN 0.235 nan 8.250 nan 0.000 0.440 47 N N 0.297 118.874 118.700 -0.204 0.000 2.188 47 N HA -0.159 4.568 4.740 -0.022 0.000 0.184 47 N C 1.557 176.976 175.510 -0.152 0.000 1.018 47 N CA 0.958 53.925 53.050 -0.138 0.000 0.858 47 N CB -0.341 38.111 38.487 -0.058 0.000 0.989 47 N HN 0.199 nan 8.380 nan 0.000 0.426 48 F N 2.315 122.070 119.950 -0.324 0.000 2.126 48 F HA -0.150 4.363 4.527 -0.022 0.000 0.299 48 F C 2.023 177.623 175.800 -0.333 0.000 1.096 48 F CA 1.466 59.286 58.000 -0.301 0.000 1.255 48 F CB 0.054 38.864 39.000 -0.317 0.000 0.997 48 F HN -0.098 nan 8.300 nan 0.000 0.479 49 K N 0.258 120.340 120.400 -0.531 0.000 2.148 49 K HA -0.157 4.150 4.320 -0.022 0.000 0.204 49 K C 1.990 178.336 176.600 -0.424 0.000 1.050 49 K CA 1.601 57.554 56.287 -0.557 0.000 0.942 49 K CB -0.154 32.019 32.500 -0.546 0.000 0.724 49 K HN 0.330 nan 8.250 nan 0.000 0.446 50 K N 0.869 121.068 120.400 -0.335 0.000 2.103 50 K HA -0.113 4.194 4.320 -0.022 0.000 0.204 50 K C 1.919 178.376 176.600 -0.239 0.000 1.052 50 K CA 1.204 57.347 56.287 -0.240 0.000 0.945 50 K CB 0.089 32.483 32.500 -0.176 0.000 0.722 50 K HN 0.187 nan 8.250 nan 0.000 0.443 51 E N 0.532 120.566 120.200 -0.277 0.000 2.158 51 E HA -0.035 4.302 4.350 -0.022 0.000 0.191 51 E C -0.009 176.403 176.600 -0.314 0.000 0.982 51 E CA 0.734 56.989 56.400 -0.241 0.000 0.823 51 E CB 0.311 29.903 29.700 -0.181 0.000 0.766 51 E HN -0.021 nan 8.360 nan 0.000 0.468 52 K N 0.974 121.059 120.400 -0.525 0.000 2.164 52 K HA 0.133 4.440 4.320 -0.022 0.000 0.258 52 K C -1.004 175.342 176.600 -0.425 0.000 0.951 52 K CA -0.467 55.494 56.287 -0.543 0.000 0.844 52 K CB 1.550 33.492 32.500 -0.931 0.000 1.099 52 K HN -0.197 nan 8.250 nan 0.000 0.435 53 D N 2.014 122.247 120.400 -0.277 0.000 2.517 53 D HA 0.032 4.659 4.640 -0.022 0.000 0.220 53 D C -0.760 175.426 176.300 -0.190 0.000 1.158 53 D CA -0.214 53.661 54.000 -0.208 0.000 0.992 53 D CB -0.040 40.671 40.800 -0.149 0.000 1.058 53 D HN 0.506 nan 8.370 nan 0.000 0.516 54 T N 1.004 115.435 114.554 -0.205 0.000 2.889 54 T HA 0.393 4.730 4.350 -0.022 0.000 0.291 54 T C -1.229 173.366 174.700 -0.174 0.000 0.995 54 T CA -1.300 60.725 62.100 -0.126 0.000 1.092 54 T CB 1.740 70.591 68.868 -0.030 0.000 0.954 54 T HN 0.093 nan 8.240 nan 0.000 0.506 55 P HA 0.117 nan 4.420 nan 0.000 0.220 55 P C 0.424 177.313 177.300 -0.685 0.000 1.152 55 P CA 0.861 63.601 63.100 -0.601 0.000 0.812 55 P CB 0.031 31.163 31.700 -0.946 0.000 0.792 56 F N -0.830 119.151 119.950 0.051 0.000 2.772 56 F HA 0.286 4.800 4.527 -0.022 0.000 0.316 56 F C 0.431 176.286 175.800 0.092 0.000 1.114 56 F CA -0.488 57.550 58.000 0.063 0.000 1.191 56 F CB -0.015 39.029 39.000 0.074 0.000 1.065 56 F HN -0.240 nan 8.300 nan 0.000 0.534 57 E N 0.906 121.218 120.200 0.188 0.000 2.586 57 E HA -0.247 4.090 4.350 -0.022 0.000 0.259 57 E C -0.277 176.549 176.600 0.377 0.000 1.107 57 E CA 0.454 56.958 56.400 0.173 0.000 0.754 57 E CB -1.401 28.347 29.700 0.080 0.000 1.335 57 E HN 0.599 nan 8.360 nan 0.000 0.411 58 Q N -0.230 119.829 119.800 0.430 0.000 2.387 58 Q HA 0.607 4.934 4.340 -0.022 0.000 0.273 58 Q C -0.168 176.142 176.000 0.516 0.000 1.089 58 Q CA -0.805 55.286 55.803 0.481 0.000 0.824 58 Q CB 2.689 31.645 28.738 0.363 0.000 1.367 58 Q HN 0.122 nan 8.270 nan 0.000 0.443 59 V N -1.516 118.690 119.914 0.487 0.000 2.732 59 V HA 0.669 4.776 4.120 -0.022 0.000 0.310 59 V C -2.574 173.831 176.094 0.518 0.000 1.053 59 V CA -2.650 59.933 62.300 0.471 0.000 0.957 59 V CB 0.884 32.922 31.823 0.357 0.000 1.018 59 V HN 0.611 nan 8.190 nan 0.000 0.452 60 P HA 0.448 nan 4.420 nan 0.000 0.275 60 P C -0.976 176.511 177.300 0.311 0.000 1.227 60 P CA -0.157 63.135 63.100 0.319 0.000 0.781 60 P CB 0.526 32.269 31.700 0.071 0.000 0.906 61 I N 3.313 124.101 120.570 0.363 0.000 2.406 61 I HA 0.318 4.475 4.170 -0.022 0.000 0.290 61 I C -0.087 176.266 176.117 0.393 0.000 0.999 61 I CA -0.651 60.899 61.300 0.415 0.000 1.124 61 I CB 1.428 39.803 38.000 0.625 0.000 1.289 61 I HN 0.282 nan 8.210 nan 0.000 0.441 62 L N 6.262 127.656 121.223 0.284 0.000 2.280 62 L HA 0.390 4.717 4.340 -0.022 0.000 0.287 62 L C -0.190 176.826 176.870 0.242 0.000 1.023 62 L CA -0.402 54.585 54.840 0.246 0.000 0.819 62 L CB 1.360 43.538 42.059 0.199 0.000 1.212 62 L HN 0.647 nan 8.230 nan 0.000 0.420 63 Q N 4.896 124.859 119.800 0.271 0.000 2.340 63 Q HA 0.457 4.784 4.340 -0.022 0.000 0.259 63 Q C -1.077 175.015 176.000 0.154 0.000 0.964 63 Q CA -0.412 55.536 55.803 0.242 0.000 0.900 63 Q CB 1.311 30.281 28.738 0.388 0.000 1.228 63 Q HN 0.613 nan 8.270 nan 0.000 0.449 64 I N 5.198 125.841 120.570 0.123 0.000 2.337 64 I HA 0.373 4.530 4.170 -0.022 0.000 0.285 64 I C 0.952 177.118 176.117 0.082 0.000 1.041 64 I CA -0.113 61.249 61.300 0.103 0.000 1.199 64 I CB 0.764 38.837 38.000 0.122 0.000 1.370 64 I HN 1.022 nan 8.210 nan 0.000 0.470 65 G N 5.647 114.491 108.800 0.074 0.000 2.601 65 G HA2 -0.342 3.605 3.960 -0.022 0.000 0.306 65 G HA3 -0.342 3.605 3.960 -0.022 0.000 0.306 65 G C 0.331 175.271 174.900 0.067 0.000 1.172 65 G CA 0.652 45.789 45.100 0.061 0.000 0.966 65 G HN 0.568 nan 8.290 nan 0.000 0.542 66 D N 0.349 120.780 120.400 0.051 0.000 2.398 66 D HA 0.412 5.039 4.640 -0.022 0.000 0.210 66 D C 0.558 176.879 176.300 0.035 0.000 1.094 66 D CA -0.260 53.766 54.000 0.042 0.000 0.839 66 D CB 0.512 41.326 40.800 0.023 0.000 0.963 66 D HN 0.333 nan 8.370 nan 0.000 0.506 67 L N 1.657 122.905 121.223 0.041 0.000 2.319 67 L HA 0.236 4.563 4.340 -0.022 0.000 0.280 67 L C -0.708 176.187 176.870 0.041 0.000 1.099 67 L CA -0.111 54.745 54.840 0.025 0.000 0.828 67 L CB 0.441 42.511 42.059 0.018 0.000 1.150 67 L HN -0.102 nan 8.230 nan 0.000 0.442 68 I N 6.877 127.460 120.570 0.021 0.000 2.321 68 I HA 0.285 4.442 4.170 -0.022 0.000 0.291 68 I C -0.312 175.817 176.117 0.021 0.000 0.998 68 I CA -0.332 60.995 61.300 0.044 0.000 1.227 68 I CB 1.064 39.072 38.000 0.014 0.000 1.368 68 I HN 0.491 nan 8.210 nan 0.000 0.466 69 L N 5.721 126.978 121.223 0.055 0.000 2.322 69 L HA 0.800 5.127 4.340 -0.022 0.000 0.281 69 L C 0.152 177.084 176.870 0.102 0.000 1.014 69 L CA -0.532 54.323 54.840 0.025 0.000 0.815 69 L CB 1.856 43.898 42.059 -0.029 0.000 1.247 69 L HN 0.664 nan 8.230 nan 0.000 0.421 70 A N 2.520 125.403 122.820 0.106 0.000 2.435 70 A HA 0.782 5.089 4.320 -0.022 0.000 0.296 70 A C -1.224 176.468 177.584 0.180 0.000 1.147 70 A CA -0.434 51.711 52.037 0.181 0.000 0.775 70 A CB 1.659 20.792 19.000 0.221 0.000 1.340 70 A HN 0.657 nan 8.150 nan 0.000 0.427 71 Q N -0.120 119.803 119.800 0.205 0.000 2.798 71 Q HA -0.116 4.211 4.340 -0.022 0.000 0.167 71 Q C 0.866 176.933 176.000 0.113 0.000 1.478 71 Q CA 0.753 56.649 55.803 0.155 0.000 0.498 71 Q CB -1.670 27.156 28.738 0.147 0.000 0.665 71 Q HN 1.009 nan 8.270 nan 0.000 0.319 72 S N 2.385 118.142 115.700 0.095 0.000 2.368 72 S HA -0.293 4.164 4.470 -0.022 0.000 0.226 72 S C 1.615 176.291 174.600 0.126 0.000 1.044 72 S CA 2.118 60.363 58.200 0.075 0.000 1.062 72 S CB 0.020 63.251 63.200 0.052 0.000 0.931 72 S HN 0.640 nan 8.310 nan 0.000 0.440 73 Q N 0.918 120.825 119.800 0.177 0.000 2.084 73 Q HA -0.009 4.318 4.340 -0.022 0.000 0.202 73 Q C 2.568 178.690 176.000 0.204 0.000 0.978 73 Q CA 1.384 57.389 55.803 0.337 0.000 0.844 73 Q CB -0.431 28.433 28.738 0.209 0.000 0.898 73 Q HN 0.622 nan 8.270 nan 0.000 0.426 74 A N 0.795 123.690 122.820 0.125 0.000 1.930 74 A HA -0.155 4.152 4.320 -0.022 0.000 0.217 74 A C 2.056 179.685 177.584 0.076 0.000 1.175 74 A CA 1.088 53.179 52.037 0.091 0.000 0.627 74 A CB -0.570 18.483 19.000 0.089 0.000 0.815 74 A HN 0.296 nan 8.150 nan 0.000 0.443 75 I N -0.648 119.960 120.570 0.063 0.000 2.202 75 I HA -0.206 3.951 4.170 -0.022 0.000 0.242 75 I C 2.374 178.492 176.117 0.002 0.000 1.091 75 I CA 1.064 62.397 61.300 0.055 0.000 1.368 75 I CB -0.379 37.639 38.000 0.029 0.000 1.058 75 I HN 0.146 nan 8.210 nan 0.000 0.410 76 V N 0.857 120.717 119.914 -0.089 0.000 2.255 76 V HA -0.318 3.789 4.120 -0.022 0.000 0.247 76 V C 2.604 178.455 176.094 -0.405 0.000 1.051 76 V CA 1.987 64.126 62.300 -0.268 0.000 1.018 76 V CB -0.742 30.879 31.823 -0.337 0.000 0.641 76 V HN 0.365 nan 8.190 nan 0.000 0.445 77 R N -1.479 118.797 120.500 -0.374 0.000 2.096 77 R HA -0.193 4.134 4.340 -0.022 0.000 0.235 77 R C 2.318 178.506 176.300 -0.186 0.000 1.127 77 R CA 2.046 57.888 56.100 -0.430 0.000 0.968 77 R CB -0.499 29.674 30.300 -0.211 0.000 0.861 77 R HN 0.687 nan 8.270 nan 0.000 0.440 78 Y N 1.021 121.233 120.300 -0.147 0.000 2.145 78 Y HA -0.235 4.301 4.550 -0.022 0.000 0.286 78 Y C 1.864 177.737 175.900 -0.045 0.000 1.145 78 Y CA 1.325 59.384 58.100 -0.069 0.000 1.148 78 Y CB -0.117 38.331 38.460 -0.021 0.000 0.981 78 Y HN -0.079 nan 8.280 nan 0.000 0.507 79 L N 0.333 121.535 121.223 -0.034 0.000 2.083 79 L HA -0.202 4.125 4.340 -0.022 0.000 0.209 79 L C 2.825 179.690 176.870 -0.009 0.000 1.083 79 L CA 2.092 56.929 54.840 -0.006 0.000 0.752 79 L CB -1.305 40.719 42.059 -0.057 0.000 0.899 79 L HN 0.489 nan 8.230 nan 0.000 0.433 80 S N -1.605 114.010 115.700 -0.142 0.000 2.387 80 S HA -0.166 4.291 4.470 -0.022 0.000 0.226 80 S C 2.034 176.600 174.600 -0.055 0.000 1.026 80 S CA 0.736 58.882 58.200 -0.090 0.000 0.972 80 S CB -0.255 62.808 63.200 -0.227 0.000 0.814 80 S HN 0.364 nan 8.310 nan 0.000 0.477 81 K N 1.162 121.480 120.400 -0.137 0.000 2.031 81 K HA 0.101 4.408 4.320 -0.022 0.000 0.205 81 K C 2.408 178.892 176.600 -0.192 0.000 1.049 81 K CA 1.044 57.253 56.287 -0.131 0.000 0.939 81 K CB -0.152 32.266 32.500 -0.136 0.000 0.717 81 K HN 0.260 nan 8.250 nan 0.000 0.438 82 K N -0.313 119.880 120.400 -0.345 0.000 2.211 82 K HA -0.147 4.160 4.320 -0.022 0.000 0.204 82 K C 0.947 177.218 176.600 -0.549 0.000 1.047 82 K CA 1.420 57.403 56.287 -0.507 0.000 0.935 82 K CB 0.117 32.167 32.500 -0.750 0.000 0.728 82 K HN 0.228 nan 8.250 nan 0.000 0.452 83 Y N -0.493 119.743 120.300 -0.106 0.000 2.557 83 Y HA 0.183 4.720 4.550 -0.022 0.000 0.247 83 Y C 0.107 176.001 175.900 -0.009 0.000 1.164 83 Y CA -0.491 57.584 58.100 -0.042 0.000 1.218 83 Y CB 0.478 38.928 38.460 -0.016 0.000 1.210 83 Y HN 0.066 nan 8.280 nan 0.000 0.529 84 N N 1.701 120.444 118.700 0.072 0.000 2.780 84 N HA -0.187 4.540 4.740 -0.022 0.000 0.247 84 N C -0.246 175.323 175.510 0.098 0.000 1.076 84 N CA 0.887 53.975 53.050 0.062 0.000 0.688 84 N CB -1.115 37.398 38.487 0.043 0.000 0.957 84 N HN 0.618 nan 8.380 nan 0.000 0.551 85 I N -2.254 118.385 120.570 0.115 0.000 3.326 85 I HA 0.297 4.454 4.170 -0.022 0.000 0.336 85 I C 1.577 177.807 176.117 0.189 0.000 1.543 85 I CA -0.803 60.569 61.300 0.120 0.000 1.013 85 I CB -0.235 37.833 38.000 0.113 0.000 1.468 85 I HN 0.190 nan 8.210 nan 0.000 0.515 86 C N -0.783 118.618 119.300 0.169 0.000 2.611 86 C HA 0.807 5.254 4.460 -0.022 0.000 0.282 86 C C 1.153 176.277 174.990 0.225 0.000 1.321 86 C CA 0.095 59.271 59.018 0.263 0.000 1.747 86 C CB -0.743 27.068 27.740 0.118 0.000 2.124 86 C HN 0.862 nan 8.230 nan 0.000 0.531 87 G N 0.621 109.491 108.800 0.116 0.000 2.634 87 G HA2 0.114 4.061 3.960 -0.022 0.000 0.568 87 G HA3 0.114 4.061 3.960 -0.022 0.000 0.568 87 G C -0.506 174.436 174.900 0.070 0.000 1.495 87 G CA -0.462 44.691 45.100 0.087 0.000 0.903 87 G HN 0.352 nan 8.290 nan 0.000 0.646 88 E N -0.215 120.019 120.200 0.057 0.000 2.476 88 E HA 0.276 4.613 4.350 -0.022 0.000 0.191 88 E C 1.127 177.757 176.600 0.049 0.000 1.064 88 E CA 0.700 57.126 56.400 0.044 0.000 0.866 88 E CB 0.309 30.027 29.700 0.030 0.000 0.952 88 E HN 0.846 nan 8.360 nan 0.000 0.492 89 S N -1.761 113.976 115.700 0.062 0.000 2.643 89 S HA 0.152 4.609 4.470 -0.022 0.000 0.270 89 S C 0.592 175.229 174.600 0.061 0.000 1.166 89 S CA -0.936 57.298 58.200 0.057 0.000 0.815 89 S CB 1.583 64.820 63.200 0.060 0.000 1.139 89 S HN 0.038 nan 8.310 nan 0.000 0.472 90 E N -0.453 119.774 120.200 0.046 0.000 2.038 90 E HA -0.166 4.171 4.350 -0.022 0.000 0.195 90 E C 1.675 178.302 176.600 0.045 0.000 1.000 90 E CA 1.515 57.939 56.400 0.041 0.000 0.803 90 E CB -0.182 29.529 29.700 0.018 0.000 0.750 90 E HN 0.530 nan 8.360 nan 0.000 0.448 91 L N 1.295 122.530 121.223 0.021 0.000 2.179 91 L HA -0.043 4.284 4.340 -0.022 0.000 0.208 91 L C 1.687 178.571 176.870 0.024 0.000 1.096 91 L CA 1.432 56.248 54.840 -0.040 0.000 0.779 91 L CB -0.393 41.623 42.059 -0.071 0.000 0.922 91 L HN 0.148 nan 8.230 nan 0.000 0.443 92 N N -0.684 118.094 118.700 0.131 0.000 2.166 92 N HA -0.238 4.489 4.740 -0.022 0.000 0.186 92 N C 1.607 177.211 175.510 0.155 0.000 1.019 92 N CA 1.043 54.212 53.050 0.198 0.000 0.856 92 N CB 0.122 38.699 38.487 0.151 0.000 0.993 92 N HN 0.338 nan 8.380 nan 0.000 0.426 93 E N 1.224 121.501 120.200 0.129 0.000 2.077 93 E HA -0.180 4.157 4.350 -0.022 0.000 0.193 93 E C 1.645 178.332 176.600 0.146 0.000 0.989 93 E CA 1.019 57.505 56.400 0.145 0.000 0.800 93 E CB -0.458 29.325 29.700 0.137 0.000 0.746 93 E HN 0.358 nan 8.360 nan 0.000 0.452 94 F N -0.019 119.921 119.950 -0.016 0.000 2.075 94 F HA -0.221 4.308 4.527 0.003 0.000 0.297 94 F C 1.702 177.505 175.800 0.004 0.000 1.113 94 F CA 1.680 59.643 58.000 -0.061 0.000 1.218 94 F CB -0.643 38.222 39.000 -0.225 0.000 0.984 94 F HN 0.045 nan 8.300 nan 0.000 0.472 95 Y N 0.701 120.971 120.300 -0.050 0.000 2.224 95 Y HA -0.104 4.434 4.550 -0.020 0.000 0.289 95 Y C 2.681 178.478 175.900 -0.172 0.000 1.146 95 Y CA 0.882 58.895 58.100 -0.146 0.000 1.182 95 Y CB -1.572 36.938 38.460 0.083 0.000 0.983 95 Y HN 0.207 nan 8.280 nan 0.000 0.524 96 A N -0.173 122.658 122.820 0.018 0.000 1.902 96 A HA -0.234 4.073 4.320 -0.022 0.000 0.217 96 A C 2.103 179.579 177.584 -0.180 0.000 1.181 96 A CA 2.061 53.980 52.037 -0.195 0.000 0.623 96 A CB -0.819 17.967 19.000 -0.355 0.000 0.818 96 A HN 0.402 nan 8.150 nan 0.000 0.443 97 D N -0.795 119.601 120.400 -0.006 0.000 2.117 97 D HA -0.162 4.465 4.640 -0.022 0.000 0.198 97 D C 1.943 178.257 176.300 0.023 0.000 0.982 97 D CA 1.511 55.609 54.000 0.164 0.000 0.828 97 D CB -0.298 40.577 40.800 0.126 0.000 0.967 97 D HN 0.428 nan 8.370 nan 0.000 0.464 98 M N -0.163 119.276 119.600 -0.270 0.000 2.080 98 M HA -0.174 4.293 4.480 -0.022 0.000 0.260 98 M C 2.137 178.432 176.300 -0.008 0.000 1.068 98 M CA 1.365 56.513 55.300 -0.254 0.000 1.109 98 M CB -0.140 32.156 32.600 -0.507 0.000 1.342 98 M HN 0.022 nan 8.290 nan 0.000 0.405 99 I N -0.285 120.303 120.570 0.030 0.000 2.286 99 I HA -0.291 3.866 4.170 -0.022 0.000 0.248 99 I C 2.264 178.494 176.117 0.189 0.000 1.115 99 I CA 0.977 62.350 61.300 0.123 0.000 1.392 99 I CB -0.515 37.473 38.000 -0.021 0.000 1.065 99 I HN 0.288 nan 8.210 nan 0.000 0.418 100 F N 1.328 121.259 119.950 -0.032 0.000 2.134 100 F HA -0.257 4.256 4.527 -0.024 0.000 0.299 100 F C 2.518 178.367 175.800 0.081 0.000 1.097 100 F CA 1.166 59.186 58.000 0.034 0.000 1.264 100 F CB -0.745 38.349 39.000 0.155 0.000 1.001 100 F HN 0.101 nan 8.300 nan 0.000 0.479 101 C N 0.344 119.643 119.300 -0.001 0.000 2.422 101 C HA -0.047 4.400 4.460 -0.022 0.000 0.279 101 C C 3.091 178.087 174.990 0.009 0.000 1.305 101 C CA 1.134 60.098 59.018 -0.091 0.000 1.757 101 C CB -1.916 25.812 27.740 -0.021 0.000 1.962 101 C HN 0.681 nan 8.230 nan 0.000 0.499 102 G N 0.175 109.073 108.800 0.164 0.000 2.402 102 G HA2 -0.125 3.821 3.960 -0.022 0.000 0.216 102 G HA3 -0.125 3.821 3.960 -0.022 0.000 0.216 102 G C 1.687 176.794 174.900 0.345 0.000 1.162 102 G CA 1.116 46.436 45.100 0.367 0.000 0.777 102 G HN 0.380 nan 8.290 nan 0.000 0.539 103 V N 0.724 120.849 119.914 0.352 0.000 2.332 103 V HA -0.216 3.891 4.120 -0.022 0.000 0.248 103 V C 3.040 179.144 176.094 0.016 0.000 1.055 103 V CA 1.955 64.355 62.300 0.166 0.000 1.038 103 V CB -0.363 31.491 31.823 0.051 0.000 0.651 103 V HN 0.314 nan 8.190 nan 0.000 0.450 104 Q N -0.530 119.217 119.800 -0.090 0.000 2.124 104 Q HA -0.199 4.127 4.340 -0.022 0.000 0.202 104 Q C 2.024 177.972 176.000 -0.087 0.000 0.977 104 Q CA 1.561 57.293 55.803 -0.118 0.000 0.850 104 Q CB -0.628 27.952 28.738 -0.264 0.000 0.901 104 Q HN 0.623 nan 8.270 nan 0.000 0.429 105 D N 0.412 120.700 120.400 -0.186 0.000 2.104 105 D HA -0.137 4.490 4.640 -0.022 0.000 0.194 105 D C 1.863 177.920 176.300 -0.406 0.000 0.994 105 D CA 0.805 54.624 54.000 -0.301 0.000 0.830 105 D CB -0.135 40.408 40.800 -0.429 0.000 0.959 105 D HN 0.192 nan 8.370 nan 0.000 0.452 106 I N -0.563 119.626 120.570 -0.635 0.000 2.584 106 I HA -0.097 4.060 4.170 -0.022 0.000 0.255 106 I C 1.993 178.085 176.117 -0.041 0.000 1.145 106 I CA 1.224 62.229 61.300 -0.492 0.000 1.462 106 I CB -0.202 37.433 38.000 -0.608 0.000 1.102 106 I HN 0.041 nan 8.210 nan 0.000 0.433 107 H N -1.449 117.567 119.070 -0.090 0.000 2.387 107 H HA -0.263 4.280 4.556 -0.022 0.000 0.299 107 H C 2.056 177.421 175.328 0.062 0.000 1.090 107 H CA 1.808 57.859 56.048 0.006 0.000 1.332 107 H CB -0.063 29.688 29.762 -0.018 0.000 1.386 107 H HN 0.459 nan 8.280 nan 0.000 0.516 108 Y N 1.682 122.023 120.300 0.068 0.000 2.165 108 Y HA -0.245 4.292 4.550 -0.021 0.000 0.286 108 Y C 2.124 178.030 175.900 0.010 0.000 1.155 108 Y CA 1.792 59.898 58.100 0.011 0.000 1.164 108 Y CB -0.028 38.408 38.460 -0.039 0.000 0.978 108 Y HN 0.051 nan 8.280 nan 0.000 0.513 109 K N -0.858 119.569 120.400 0.046 0.000 2.097 109 K HA -0.177 4.130 4.320 -0.022 0.000 0.205 109 K C 2.036 178.494 176.600 -0.237 0.000 1.050 109 K CA 1.629 57.910 56.287 -0.010 0.000 0.938 109 K CB -0.510 32.097 32.500 0.177 0.000 0.718 109 K HN 0.406 nan 8.250 nan 0.000 0.442 110 F N 2.396 122.075 119.950 -0.452 0.000 2.113 110 F HA -0.190 4.323 4.527 -0.022 0.000 0.297 110 F C 1.758 177.263 175.800 -0.493 0.000 1.103 110 F CA 1.243 58.716 58.000 -0.877 0.000 1.248 110 F CB -0.038 38.661 39.000 -0.502 0.000 0.999 110 F HN 0.007 nan 8.300 nan 0.000 0.475 111 N N 1.028 119.479 118.700 -0.414 0.000 2.166 111 N HA -0.202 4.525 4.740 -0.022 0.000 0.186 111 N C 1.426 176.668 175.510 -0.446 0.000 1.019 111 N CA 1.249 54.013 53.050 -0.477 0.000 0.856 111 N CB -0.792 37.589 38.487 -0.177 0.000 0.993 111 N HN 0.348 nan 8.380 nan 0.000 0.426 112 N N 0.069 118.571 118.700 -0.330 0.000 2.149 112 N HA -0.117 4.610 4.740 -0.022 0.000 0.188 112 N C 1.800 177.198 175.510 -0.187 0.000 1.019 112 N CA 1.208 54.166 53.050 -0.152 0.000 0.857 112 N CB -0.528 37.798 38.487 -0.270 0.000 0.997 112 N HN 0.307 nan 8.380 nan 0.000 0.426 113 T N -0.395 113.958 114.554 -0.335 0.000 2.901 113 T HA -0.021 4.316 4.350 -0.022 0.000 0.252 113 T C 1.665 176.142 174.700 -0.372 0.000 1.035 113 T CA 1.029 62.965 62.100 -0.273 0.000 1.142 113 T CB -0.233 68.524 68.868 -0.186 0.000 0.869 113 T HN 0.139 nan 8.240 nan 0.000 0.442 114 N N 0.105 118.403 118.700 -0.669 0.000 2.166 114 N HA 0.061 4.788 4.740 -0.022 0.000 0.186 114 N C 1.681 176.839 175.510 -0.588 0.000 1.019 114 N CA 1.494 54.108 53.050 -0.726 0.000 0.856 114 N CB -0.229 37.436 38.487 -1.370 0.000 0.993 114 N HN 0.483 nan 8.380 nan 0.000 0.426 115 L N -2.360 118.431 121.223 -0.720 0.000 2.547 115 L HA 0.265 4.592 4.340 -0.022 0.000 0.218 115 L C 0.365 176.755 176.870 -0.800 0.000 1.048 115 L CA 0.131 54.449 54.840 -0.870 0.000 0.859 115 L CB 0.053 41.319 42.059 -1.322 0.000 1.128 115 L HN -0.002 nan 8.230 nan 0.000 0.483 116 F N 0.130 119.945 119.950 -0.225 0.000 2.684 116 F HA 0.267 4.781 4.527 -0.022 0.000 0.298 116 F C 0.597 176.312 175.800 -0.142 0.000 1.120 116 F CA -0.442 57.455 58.000 -0.172 0.000 1.332 116 F CB -0.008 38.886 39.000 -0.178 0.000 0.986 116 F HN -0.138 nan 8.300 nan 0.000 0.524 117 K N -0.348 120.015 120.400 -0.062 0.000 3.274 117 K HA -0.204 4.103 4.320 -0.022 0.000 0.300 117 K C 0.072 176.659 176.600 -0.022 0.000 1.230 117 K CA 0.283 56.542 56.287 -0.047 0.000 0.884 117 K CB -1.048 31.438 32.500 -0.025 0.000 1.242 117 K HN 0.291 nan 8.250 nan 0.000 0.467 118 Q N 1.058 120.843 119.800 -0.024 0.000 2.394 118 Q HA 0.083 4.410 4.340 -0.022 0.000 0.248 118 Q C 0.315 176.316 176.000 0.001 0.000 0.992 118 Q CA -0.054 55.743 55.803 -0.010 0.000 0.888 118 Q CB 0.525 29.253 28.738 -0.017 0.000 1.257 118 Q HN 0.097 nan 8.270 nan 0.000 0.462 119 N N 1.674 120.387 118.700 0.023 0.000 2.411 119 N HA -0.075 4.652 4.740 -0.022 0.000 0.261 119 N C 0.820 176.372 175.510 0.071 0.000 1.248 119 N CA 0.967 54.042 53.050 0.042 0.000 0.885 119 N CB 0.775 39.287 38.487 0.042 0.000 1.062 119 N HN 0.678 nan 8.380 nan 0.000 0.471 120 E N 1.811 122.069 120.200 0.095 0.000 2.274 120 E HA -0.145 4.192 4.350 -0.022 0.000 0.194 120 E C 1.711 178.394 176.600 0.138 0.000 0.996 120 E CA 1.539 58.034 56.400 0.158 0.000 0.840 120 E CB -1.133 28.700 29.700 0.222 0.000 0.772 120 E HN 0.855 nan 8.360 nan 0.000 0.491 121 T N -2.293 112.314 114.554 0.088 0.000 2.684 121 T HA -0.240 4.097 4.350 -0.022 0.000 0.267 121 T C 2.293 177.025 174.700 0.053 0.000 1.036 121 T CA 2.338 64.470 62.100 0.053 0.000 1.148 121 T CB -0.990 67.903 68.868 0.042 0.000 0.863 121 T HN 0.398 nan 8.240 nan 0.000 0.436 122 T N 0.296 114.899 114.554 0.082 0.000 2.759 122 T HA -0.102 4.235 4.350 -0.022 0.000 0.269 122 T C 1.466 176.238 174.700 0.119 0.000 1.042 122 T CA 1.454 63.607 62.100 0.090 0.000 1.140 122 T CB -0.764 68.163 68.868 0.098 0.000 0.864 122 T HN 0.449 nan 8.240 nan 0.000 0.455 123 F N 0.837 120.791 119.950 0.007 0.000 2.128 123 F HA 0.143 4.656 4.527 -0.022 0.000 0.295 123 F C 1.735 177.511 175.800 -0.040 0.000 1.100 123 F CA 0.791 58.794 58.000 0.004 0.000 1.260 123 F CB -0.534 38.477 39.000 0.018 0.000 1.009 123 F HN 0.120 nan 8.300 nan 0.000 0.476 124 L N 0.813 121.915 121.223 -0.203 0.000 2.141 124 L HA -0.153 4.174 4.340 -0.022 0.000 0.209 124 L C 1.769 178.505 176.870 -0.222 0.000 1.094 124 L CA 1.519 56.153 54.840 -0.343 0.000 0.763 124 L CB -1.127 40.791 42.059 -0.234 0.000 0.908 124 L HN 0.205 nan 8.230 nan 0.000 0.437 125 N N -1.942 116.688 118.700 -0.117 0.000 2.414 125 N HA -0.019 4.708 4.740 -0.022 0.000 0.177 125 N C 1.551 177.031 175.510 -0.050 0.000 1.062 125 N CA 0.441 53.452 53.050 -0.065 0.000 0.890 125 N CB 0.547 39.017 38.487 -0.027 0.000 1.070 125 N HN 0.400 nan 8.380 nan 0.000 0.454 126 E N -0.417 119.757 120.200 -0.042 0.000 2.399 126 E HA 0.066 4.403 4.350 -0.022 0.000 0.206 126 E C 0.342 176.956 176.600 0.024 0.000 0.812 126 E CA 0.125 56.526 56.400 0.002 0.000 1.138 126 E CB 0.568 30.293 29.700 0.041 0.000 1.140 126 E HN 0.020 nan 8.360 nan 0.000 0.536 127 D N 0.857 121.262 120.400 0.007 0.000 2.320 127 D HA -0.048 4.579 4.640 -0.022 0.000 0.228 127 D C 2.033 178.340 176.300 0.012 0.000 0.978 127 D CA 0.236 54.305 54.000 0.116 0.000 0.905 127 D CB -0.150 40.754 40.800 0.173 0.000 1.051 127 D HN 0.132 nan 8.370 nan 0.000 0.471 128 L N 1.634 122.612 121.223 -0.408 0.000 1.971 128 L HA -0.116 4.211 4.340 -0.022 0.000 0.215 128 L C -0.698 176.075 176.870 -0.162 0.000 1.072 128 L CA 1.874 56.450 54.840 -0.440 0.000 0.758 128 L CB -1.352 40.210 42.059 -0.829 0.000 0.889 128 L HN 0.034 nan 8.230 nan 0.000 0.433 129 P HA -0.189 nan 4.420 nan 0.000 0.219 129 P C 1.291 178.554 177.300 -0.062 0.000 1.150 129 P CA 1.441 64.555 63.100 0.023 0.000 0.814 129 P CB -0.108 31.645 31.700 0.088 0.000 0.787 130 K N -0.752 119.550 120.400 -0.162 0.000 2.057 130 K HA -0.133 4.174 4.320 -0.022 0.000 0.206 130 K C 1.988 178.051 176.600 -0.896 0.000 1.050 130 K CA 1.374 57.392 56.287 -0.449 0.000 0.935 130 K CB -0.483 31.793 32.500 -0.373 0.000 0.715 130 K HN 0.030 nan 8.250 nan 0.000 0.439 131 W N 0.913 121.891 121.300 -0.536 0.000 2.436 131 W HA 0.001 4.648 4.660 -0.022 0.000 0.284 131 W C 2.393 178.790 176.519 -0.203 0.000 1.225 131 W CA 0.874 57.988 57.345 -0.386 0.000 1.271 131 W CB -0.182 29.250 29.460 -0.048 0.000 1.114 131 W HN 0.037 nan 8.180 nan 0.000 0.559 132 S N -0.049 115.626 115.700 -0.041 0.000 2.382 132 S HA -0.142 4.315 4.470 -0.022 0.000 0.228 132 S C 2.088 176.419 174.600 -0.448 0.000 1.027 132 S CA 1.445 59.415 58.200 -0.383 0.000 0.991 132 S CB -1.025 61.368 63.200 -1.344 0.000 0.823 132 S HN 0.434 nan 8.310 nan 0.000 0.469 133 G N 0.287 108.922 108.800 -0.275 0.000 2.408 133 G HA2 -0.167 3.779 3.960 -0.022 0.000 0.217 133 G HA3 -0.167 3.779 3.960 -0.022 0.000 0.217 133 G C 1.091 176.000 174.900 0.016 0.000 1.150 133 G CA 0.552 45.672 45.100 0.033 0.000 0.776 133 G HN 0.444 nan 8.290 nan 0.000 0.542 134 Y N 0.326 120.524 120.300 -0.171 0.000 2.145 134 Y HA 0.040 4.579 4.550 -0.018 0.000 0.286 134 Y C 2.529 178.338 175.900 -0.152 0.000 1.145 134 Y CA 0.257 58.182 58.100 -0.292 0.000 1.148 134 Y CB -1.128 36.952 38.460 -0.633 0.000 0.981 134 Y HN 0.247 nan 8.280 nan 0.000 0.507 135 F N -0.051 120.066 119.950 0.279 0.000 2.234 135 F HA -0.152 4.362 4.527 -0.022 0.000 0.299 135 F C 2.400 178.337 175.800 0.229 0.000 1.087 135 F CA 1.204 59.418 58.000 0.356 0.000 1.340 135 F CB -0.230 39.000 39.000 0.383 0.000 1.031 135 F HN 0.022 nan 8.300 nan 0.000 0.500 136 E N 1.208 121.568 120.200 0.268 0.000 2.077 136 E HA -0.232 4.105 4.350 -0.022 0.000 0.193 136 E C 2.059 178.718 176.600 0.099 0.000 0.989 136 E CA 1.467 57.961 56.400 0.157 0.000 0.800 136 E CB -0.161 29.688 29.700 0.248 0.000 0.746 136 E HN 0.233 nan 8.360 nan 0.000 0.452 137 K N -0.322 120.144 120.400 0.111 0.000 2.097 137 K HA -0.058 4.249 4.320 -0.022 0.000 0.205 137 K C 2.105 178.725 176.600 0.033 0.000 1.050 137 K CA 1.068 57.391 56.287 0.060 0.000 0.938 137 K CB -0.097 32.440 32.500 0.060 0.000 0.718 137 K HN 0.185 nan 8.250 nan 0.000 0.442 138 L N 0.757 122.035 121.223 0.093 0.000 2.141 138 L HA -0.152 4.175 4.340 -0.022 0.000 0.209 138 L C 2.239 179.094 176.870 -0.025 0.000 1.094 138 L CA 0.782 55.682 54.840 0.101 0.000 0.763 138 L CB -0.201 42.047 42.059 0.316 0.000 0.908 138 L HN 0.216 nan 8.230 nan 0.000 0.437 139 L N -0.372 120.747 121.223 -0.174 0.000 2.109 139 L HA -0.208 4.119 4.340 -0.022 0.000 0.207 139 L C 2.659 179.436 176.870 -0.155 0.000 1.086 139 L CA 1.151 55.773 54.840 -0.362 0.000 0.760 139 L CB -0.310 41.455 42.059 -0.490 0.000 0.910 139 L HN 0.222 nan 8.230 nan 0.000 0.437 140 K N 0.014 120.365 120.400 -0.083 0.000 2.097 140 K HA -0.176 4.131 4.320 -0.022 0.000 0.206 140 K C 2.036 178.572 176.600 -0.107 0.000 1.049 140 K CA 1.061 57.316 56.287 -0.054 0.000 0.933 140 K CB 0.191 32.680 32.500 -0.018 0.000 0.717 140 K HN 0.088 nan 8.250 nan 0.000 0.442 141 K N 0.336 120.661 120.400 -0.125 0.000 2.283 141 K HA -0.106 4.200 4.320 -0.022 0.000 0.202 141 K C 1.013 177.434 176.600 -0.299 0.000 1.048 141 K CA 0.865 57.043 56.287 -0.182 0.000 0.948 141 K CB -0.130 32.283 32.500 -0.144 0.000 0.742 141 K HN 0.101 nan 8.250 nan 0.000 0.458 142 N N 0.251 118.802 118.700 -0.249 0.000 2.321 142 N HA 0.024 4.751 4.740 -0.022 0.000 0.242 142 N C -1.112 174.285 175.510 -0.187 0.000 1.141 142 N CA -0.055 52.850 53.050 -0.240 0.000 0.864 142 N CB -0.118 38.315 38.487 -0.090 0.000 1.100 142 N HN 0.192 nan 8.380 nan 0.000 0.510 152 Y N -0.221 120.255 120.300 0.292 0.000 2.564 152 Y HA -0.247 4.290 4.550 -0.022 0.000 0.026 152 Y C 0.222 176.205 175.900 0.138 0.000 1.760 152 Y CA -0.019 58.239 58.100 0.263 0.000 1.378 152 Y CB -1.913 36.632 38.460 0.141 0.000 2.026 152 Y HN 0.226 nan 8.280 nan 0.000 0.263 153 F N 0.390 120.510 119.950 0.283 0.000 2.234 153 F HA 0.136 4.649 4.527 -0.024 0.000 0.296 153 F C 1.115 176.964 175.800 0.081 0.000 1.089 153 F CA 1.376 59.440 58.000 0.107 0.000 1.343 153 F CB 0.371 39.394 39.000 0.039 0.000 1.040 153 F HN 0.192 nan 8.300 nan 0.000 0.498 154 V N -0.730 119.353 119.914 0.282 0.000 2.638 154 V HA 0.724 4.831 4.120 -0.022 0.000 0.306 154 V C 0.336 176.505 176.094 0.124 0.000 1.052 154 V CA -0.787 61.617 62.300 0.173 0.000 0.885 154 V CB 0.663 32.580 31.823 0.157 0.000 0.999 154 V HN 0.474 nan 8.190 nan 0.000 0.424 155 G N 4.611 113.473 108.800 0.103 0.000 2.598 155 G HA2 -0.233 3.714 3.960 -0.022 0.000 0.244 155 G HA3 -0.233 3.714 3.960 -0.022 0.000 0.244 155 G C 0.119 175.053 174.900 0.058 0.000 1.302 155 G CA 0.484 45.623 45.100 0.066 0.000 0.903 155 G HN 0.754 nan 8.290 nan 0.000 0.575 156 N N 1.169 119.867 118.700 -0.003 0.000 2.205 156 N HA 0.214 4.941 4.740 -0.022 0.000 0.201 156 N C 0.366 175.724 175.510 -0.253 0.000 1.128 156 N CA 0.467 53.517 53.050 -0.000 0.000 0.867 156 N CB 0.298 38.801 38.487 0.028 0.000 0.996 156 N HN 0.557 nan 8.380 nan 0.000 0.503 157 N N -0.837 117.577 118.700 -0.476 0.000 2.509 157 N HA 0.379 5.106 4.740 -0.022 0.000 0.280 157 N C -1.347 173.634 175.510 -0.881 0.000 1.306 157 N CA -0.757 51.828 53.050 -0.774 0.000 0.782 157 N CB 2.091 40.413 38.487 -0.274 0.000 1.493 157 N HN -0.083 nan 8.380 nan 0.000 0.498 158 L N 1.130 121.968 121.223 -0.641 0.000 2.453 158 L HA 0.343 4.670 4.340 -0.022 0.000 0.272 158 L C -0.080 176.732 176.870 -0.095 0.000 1.182 158 L CA 0.350 55.083 54.840 -0.180 0.000 0.858 158 L CB 0.195 42.252 42.059 -0.004 0.000 1.120 158 L HN 0.752 nan 8.230 nan 0.000 0.474 159 T N 0.240 114.770 114.554 -0.040 0.000 2.927 159 T HA 0.277 4.614 4.350 -0.022 0.000 0.286 159 T C 0.789 175.425 174.700 -0.107 0.000 1.040 159 T CA -0.029 62.032 62.100 -0.066 0.000 1.010 159 T CB 0.779 69.565 68.868 -0.137 0.000 1.177 159 T HN 0.592 nan 8.240 nan 0.000 0.546 160 Y N -0.060 120.158 120.300 -0.136 0.000 2.384 160 Y HA 0.171 4.707 4.550 -0.023 0.000 0.289 160 Y C 2.441 178.216 175.900 -0.208 0.000 1.152 160 Y CA 0.656 58.621 58.100 -0.224 0.000 1.258 160 Y CB -1.223 37.041 38.460 -0.327 0.000 0.979 160 Y HN 0.671 nan 8.280 nan 0.000 0.549 161 A N 0.998 123.425 122.820 -0.654 0.000 1.972 161 A HA -0.173 4.134 4.320 -0.022 0.000 0.219 161 A C 1.866 179.339 177.584 -0.184 0.000 1.169 161 A CA 1.758 53.534 52.037 -0.434 0.000 0.635 161 A CB -0.682 18.047 19.000 -0.453 0.000 0.810 161 A HN 0.543 nan 8.150 nan 0.000 0.446 162 D N 0.094 120.507 120.400 0.022 0.000 2.117 162 D HA -0.084 4.543 4.640 -0.022 0.000 0.198 162 D C 1.926 178.384 176.300 0.263 0.000 0.982 162 D CA 1.058 55.267 54.000 0.349 0.000 0.828 162 D CB -0.243 40.816 40.800 0.432 0.000 0.967 162 D HN 0.461 nan 8.370 nan 0.000 0.464 163 L N 0.734 121.995 121.223 0.062 0.000 2.156 163 L HA -0.055 4.272 4.340 -0.022 0.000 0.208 163 L C 2.565 179.527 176.870 0.154 0.000 1.095 163 L CA 0.735 55.615 54.840 0.067 0.000 0.770 163 L CB -0.310 41.702 42.059 -0.078 0.000 0.914 163 L HN -0.054 nan 8.230 nan 0.000 0.439 164 A N -0.144 122.719 122.820 0.072 0.000 1.873 164 A HA -0.140 4.167 4.320 -0.022 0.000 0.215 164 A C 2.344 179.951 177.584 0.039 0.000 1.186 164 A CA 1.702 53.810 52.037 0.118 0.000 0.616 164 A CB -0.816 18.314 19.000 0.217 0.000 0.823 164 A HN 0.152 nan 8.150 nan 0.000 0.442 165 V N -0.989 118.881 119.914 -0.074 0.000 2.343 165 V HA -0.259 3.848 4.120 -0.022 0.000 0.247 165 V C 2.299 178.454 176.094 0.103 0.000 1.051 165 V CA 2.191 64.383 62.300 -0.180 0.000 1.036 165 V CB -0.990 30.595 31.823 -0.396 0.000 0.654 165 V HN 0.657 nan 8.190 nan 0.000 0.451 166 F N 2.063 122.083 119.950 0.118 0.000 2.069 166 F HA -0.276 4.238 4.527 -0.022 0.000 0.298 166 F C 2.337 178.174 175.800 0.062 0.000 1.113 166 F CA 2.402 60.480 58.000 0.130 0.000 1.214 166 F CB -0.463 38.594 39.000 0.095 0.000 0.978 166 F HN 0.261 nan 8.300 nan 0.000 0.474 167 N N 0.591 119.301 118.700 0.016 0.000 2.104 167 N HA -0.235 4.492 4.740 -0.022 0.000 0.190 167 N C 1.806 177.184 175.510 -0.220 0.000 1.024 167 N CA 1.657 54.657 53.050 -0.083 0.000 0.853 167 N CB -0.489 38.075 38.487 0.127 0.000 1.008 167 N HN 0.439 nan 8.380 nan 0.000 0.424 168 L N -0.385 120.660 121.223 -0.295 0.000 1.970 168 L HA -0.142 4.185 4.340 -0.022 0.000 0.212 168 L C 1.556 177.969 176.870 -0.761 0.000 1.071 168 L CA 1.808 56.221 54.840 -0.711 0.000 0.751 168 L CB -1.065 40.575 42.059 -0.698 0.000 0.889 168 L HN 0.286 nan 8.230 nan 0.000 0.432 169 Y N -0.845 119.210 120.300 -0.408 0.000 2.475 169 Y HA -0.097 4.439 4.550 -0.023 0.000 0.289 169 Y C 2.321 178.002 175.900 -0.365 0.000 1.121 169 Y CA 1.091 58.983 58.100 -0.347 0.000 1.257 169 Y CB -0.314 38.013 38.460 -0.222 0.000 1.026 169 Y HN 0.358 nan 8.280 nan 0.000 0.555 170 D N 0.121 120.299 120.400 -0.371 0.000 2.144 170 D HA -0.196 4.431 4.640 -0.022 0.000 0.199 170 D C 1.799 177.944 176.300 -0.258 0.000 0.984 170 D CA 1.469 55.224 54.000 -0.408 0.000 0.834 170 D CB -0.061 40.298 40.800 -0.735 0.000 0.955 170 D HN 0.167 nan 8.370 nan 0.000 0.465 171 D N -0.633 119.594 120.400 -0.289 0.000 2.123 171 D HA -0.055 4.572 4.640 -0.022 0.000 0.200 171 D C 2.143 178.201 176.300 -0.405 0.000 0.976 171 D CA 0.626 54.506 54.000 -0.199 0.000 0.831 171 D CB -0.144 40.613 40.800 -0.073 0.000 0.974 171 D HN 0.299 nan 8.370 nan 0.000 0.469 172 I N 0.585 120.682 120.570 -0.789 0.000 2.226 172 I HA -0.201 3.956 4.170 -0.022 0.000 0.245 172 I C 2.045 178.059 176.117 -0.171 0.000 1.100 172 I CA 1.090 61.879 61.300 -0.851 0.000 1.374 172 I CB -0.203 37.434 38.000 -0.604 0.000 1.057 172 I HN 0.028 nan 8.210 nan 0.000 0.413 173 E N 0.035 120.175 120.200 -0.100 0.000 2.409 173 E HA -0.133 4.204 4.350 -0.022 0.000 0.198 173 E C 1.857 178.449 176.600 -0.013 0.000 1.024 173 E CA 1.131 57.531 56.400 -0.000 0.000 0.861 173 E CB -0.018 29.680 29.700 -0.004 0.000 0.788 173 E HN 0.496 nan 8.360 nan 0.000 0.521 174 T N 0.493 115.026 114.554 -0.034 0.000 2.915 174 T HA -0.102 4.235 4.350 -0.022 0.000 0.269 174 T C 1.746 176.415 174.700 -0.052 0.000 1.071 174 T CA 0.980 63.068 62.100 -0.021 0.000 1.132 174 T CB 0.124 68.995 68.868 0.006 0.000 0.878 174 T HN 0.060 nan 8.240 nan 0.000 0.479 175 K N -0.320 120.020 120.400 -0.100 0.000 2.387 175 K HA 0.147 4.454 4.320 -0.022 0.000 0.197 175 K C -0.616 175.702 176.600 -0.469 0.000 1.127 175 K CA 0.066 56.143 56.287 -0.351 0.000 0.950 175 K CB 0.774 32.943 32.500 -0.553 0.000 1.017 175 K HN 0.322 nan 8.250 nan 0.000 0.519 176 Y N 1.975 122.357 120.300 0.135 0.000 2.787 176 Y HA 0.360 4.897 4.550 -0.022 0.000 0.352 176 Y C -2.548 173.397 175.900 0.075 0.000 1.027 176 Y CA -2.721 55.452 58.100 0.120 0.000 1.219 176 Y CB 1.063 39.631 38.460 0.181 0.000 1.110 176 Y HN 0.027 nan 8.280 nan 0.000 0.614 177 P HA 0.018 nan 4.420 nan 0.000 0.272 177 P C 0.646 178.013 177.300 0.112 0.000 1.230 177 P CA 0.225 63.388 63.100 0.104 0.000 0.788 177 P CB 1.238 32.977 31.700 0.065 0.000 0.949 178 S N 0.146 115.897 115.700 0.084 0.000 3.586 178 S HA -0.174 4.283 4.470 -0.022 0.000 0.309 178 S C 1.170 175.827 174.600 0.094 0.000 1.195 178 S CA 1.036 59.280 58.200 0.074 0.000 0.895 178 S CB -2.072 61.164 63.200 0.059 0.000 0.983 178 S HN 0.461 nan 8.310 nan 0.000 0.563 179 S N 0.027 115.800 115.700 0.121 0.000 2.496 179 S HA 0.248 4.705 4.470 -0.022 0.000 0.224 179 S C 1.129 175.841 174.600 0.187 0.000 0.996 179 S CA 0.644 58.933 58.200 0.149 0.000 0.927 179 S CB 0.002 63.305 63.200 0.171 0.000 0.774 179 S HN 0.665 nan 8.310 nan 0.000 0.524 180 L N 0.837 122.137 121.223 0.128 0.000 2.791 180 L HA 0.245 4.572 4.340 -0.022 0.000 0.239 180 L C 1.655 178.595 176.870 0.117 0.000 1.203 180 L CA -0.098 54.826 54.840 0.140 0.000 1.002 180 L CB 0.029 42.077 42.059 -0.018 0.000 1.295 180 L HN 0.037 nan 8.230 nan 0.000 0.504 181 K N 0.699 121.147 120.400 0.080 0.000 2.057 181 K HA -0.029 4.278 4.320 -0.022 0.000 0.206 181 K C 1.053 177.599 176.600 -0.091 0.000 1.050 181 K CA 1.072 57.358 56.287 -0.002 0.000 0.935 181 K CB 0.022 32.517 32.500 -0.008 0.000 0.715 181 K HN 0.363 nan 8.250 nan 0.000 0.439 182 N N 0.039 118.607 118.700 -0.220 0.000 2.314 182 N HA 0.023 4.750 4.740 -0.022 0.000 0.200 182 N C -0.556 174.429 175.510 -0.874 0.000 1.135 182 N CA 0.251 52.969 53.050 -0.554 0.000 0.835 182 N CB 0.173 38.230 38.487 -0.718 0.000 0.989 182 N HN 0.034 nan 8.380 nan 0.000 0.478 183 F N 0.563 120.475 119.950 -0.065 0.000 2.660 183 F HA 0.344 4.858 4.527 -0.022 0.000 0.352 183 F C -1.602 174.142 175.800 -0.092 0.000 1.257 183 F CA -1.803 56.151 58.000 -0.078 0.000 1.200 183 F CB 1.888 40.827 39.000 -0.102 0.000 1.473 183 F HN -0.168 nan 8.300 nan 0.000 0.561 184 P HA -0.169 nan 4.420 nan 0.000 0.215 184 P C 1.691 178.958 177.300 -0.055 0.000 1.153 184 P CA 1.473 64.562 63.100 -0.019 0.000 0.853 184 P CB 0.617 32.306 31.700 -0.018 0.000 0.788 185 L N -1.543 119.664 121.223 -0.027 0.000 2.056 185 L HA -0.137 4.190 4.340 -0.022 0.000 0.207 185 L C 2.699 179.458 176.870 -0.184 0.000 1.078 185 L CA 0.831 55.621 54.840 -0.083 0.000 0.749 185 L CB -1.027 41.043 42.059 0.019 0.000 0.901 185 L HN -0.054 nan 8.230 nan 0.000 0.433 186 L N 0.086 121.257 121.223 -0.087 0.000 2.093 186 L HA -0.180 4.147 4.340 -0.022 0.000 0.208 186 L C 2.529 179.336 176.870 -0.105 0.000 1.085 186 L CA 1.696 56.473 54.840 -0.106 0.000 0.755 186 L CB -0.593 41.378 42.059 -0.147 0.000 0.904 186 L HN 0.132 nan 8.230 nan 0.000 0.435 187 K N -0.902 119.441 120.400 -0.095 0.000 2.057 187 K HA -0.137 4.170 4.320 -0.022 0.000 0.207 187 K C 1.920 178.456 176.600 -0.107 0.000 1.049 187 K CA 1.262 57.504 56.287 -0.075 0.000 0.931 187 K CB -0.082 32.394 32.500 -0.041 0.000 0.714 187 K HN 0.387 nan 8.250 nan 0.000 0.440 188 A N 0.766 123.436 122.820 -0.249 0.000 1.968 188 A HA -0.178 4.129 4.320 -0.022 0.000 0.217 188 A C 2.079 179.387 177.584 -0.460 0.000 1.169 188 A CA 1.222 53.004 52.037 -0.425 0.000 0.638 188 A CB -0.783 17.752 19.000 -0.774 0.000 0.812 188 A HN 0.482 nan 8.150 nan 0.000 0.446 189 H N 0.329 119.084 119.070 -0.525 0.000 2.321 189 H HA -0.161 4.383 4.556 -0.021 0.000 0.300 189 H C 2.070 177.444 175.328 0.076 0.000 1.087 189 H CA 2.026 57.963 56.048 -0.185 0.000 1.319 189 H CB -0.274 29.425 29.762 -0.105 0.000 1.379 189 H HN 0.575 nan 8.280 nan 0.000 0.501 190 N N 0.298 119.120 118.700 0.203 0.000 2.104 190 N HA -0.167 4.559 4.740 -0.022 0.000 0.190 190 N C 2.052 177.703 175.510 0.234 0.000 1.024 190 N CA 1.621 54.861 53.050 0.315 0.000 0.853 190 N CB -0.035 38.576 38.487 0.206 0.000 1.008 190 N HN 0.422 nan 8.380 nan 0.000 0.424 191 E N -1.235 119.026 120.200 0.101 0.000 2.107 191 E HA -0.119 4.218 4.350 -0.022 0.000 0.191 191 E C 1.463 178.096 176.600 0.055 0.000 0.982 191 E CA 0.629 57.076 56.400 0.077 0.000 0.809 191 E CB -0.149 29.575 29.700 0.041 0.000 0.756 191 E HN 0.451 nan 8.360 nan 0.000 0.459 192 F N 0.836 120.721 119.950 -0.108 0.000 2.146 192 F HA -0.171 4.343 4.527 -0.022 0.000 0.298 192 F C 1.665 177.364 175.800 -0.169 0.000 1.096 192 F CA 1.070 58.998 58.000 -0.121 0.000 1.275 192 F CB -0.020 38.900 39.000 -0.133 0.000 1.008 192 F HN 0.021 nan 8.300 nan 0.000 0.480 193 I N 0.614 120.943 120.570 -0.403 0.000 2.315 193 I HA -0.206 3.951 4.170 -0.022 0.000 0.248 193 I C 2.711 178.429 176.117 -0.664 0.000 1.117 193 I CA 1.607 62.523 61.300 -0.639 0.000 1.404 193 I CB -1.979 35.629 38.000 -0.654 0.000 1.071 193 I HN 0.343 nan 8.210 nan 0.000 0.419 194 S N 0.710 116.155 115.700 -0.426 0.000 2.423 194 S HA -0.141 4.316 4.470 -0.022 0.000 0.231 194 S C 1.473 175.997 174.600 -0.126 0.000 1.014 194 S CA 1.209 59.300 58.200 -0.182 0.000 0.965 194 S CB -0.880 62.443 63.200 0.205 0.000 0.785 194 S HN 0.536 nan 8.310 nan 0.000 0.495 195 N N 0.545 119.148 118.700 -0.162 0.000 2.336 195 N HA 0.334 5.061 4.740 -0.022 0.000 0.189 195 N C -0.645 174.764 175.510 -0.168 0.000 1.113 195 N CA -0.204 52.776 53.050 -0.117 0.000 0.858 195 N CB 0.008 38.459 38.487 -0.060 0.000 0.970 195 N HN 0.367 nan 8.380 nan 0.000 0.471 196 L N 1.526 122.590 121.223 -0.264 0.000 2.462 196 L HA 0.101 4.428 4.340 -0.022 0.000 0.272 196 L C -1.241 175.570 176.870 -0.099 0.000 1.166 196 L CA -1.414 53.300 54.840 -0.210 0.000 0.880 196 L CB 0.632 42.558 42.059 -0.221 0.000 1.142 196 L HN -0.114 nan 8.230 nan 0.000 0.473 197 P HA -0.223 nan 4.420 nan 0.000 0.217 197 P C 0.802 178.091 177.300 -0.019 0.000 1.162 197 P CA 1.745 64.822 63.100 -0.037 0.000 0.901 197 P CB 0.104 31.781 31.700 -0.039 0.000 0.793 198 N N -1.452 117.231 118.700 -0.029 0.000 2.188 198 N HA -0.087 4.640 4.740 -0.022 0.000 0.184 198 N C 1.566 177.111 175.510 0.059 0.000 1.018 198 N CA 0.534 53.584 53.050 -0.002 0.000 0.858 198 N CB -0.230 38.220 38.487 -0.062 0.000 0.989 198 N HN 0.042 nan 8.380 nan 0.000 0.426 199 I N 1.521 122.112 120.570 0.035 0.000 2.193 199 I HA -0.185 3.972 4.170 -0.022 0.000 0.240 199 I C 2.334 178.510 176.117 0.099 0.000 1.084 199 I CA 1.164 62.494 61.300 0.049 0.000 1.365 199 I CB -0.998 36.917 38.000 -0.140 0.000 1.064 199 I HN 0.122 nan 8.210 nan 0.000 0.410 200 K N 1.348 121.765 120.400 0.028 0.000 2.059 200 K HA -0.270 4.037 4.320 -0.022 0.000 0.212 200 K C 2.047 178.684 176.600 0.062 0.000 1.050 200 K CA 2.092 58.402 56.287 0.039 0.000 0.927 200 K CB -0.253 32.249 32.500 0.003 0.000 0.714 200 K HN 0.314 nan 8.250 nan 0.000 0.447 201 N N -0.434 118.306 118.700 0.066 0.000 2.120 201 N HA -0.234 4.493 4.740 -0.022 0.000 0.188 201 N C 1.958 177.530 175.510 0.105 0.000 1.024 201 N CA 1.432 54.524 53.050 0.069 0.000 0.852 201 N CB -0.171 38.353 38.487 0.061 0.000 1.003 201 N HN 0.356 nan 8.380 nan 0.000 0.424 202 Y N 1.535 121.858 120.300 0.038 0.000 2.145 202 Y HA -0.091 4.447 4.550 -0.021 0.000 0.286 202 Y C 2.336 178.277 175.900 0.069 0.000 1.145 202 Y CA 1.470 59.606 58.100 0.061 0.000 1.148 202 Y CB -0.204 38.307 38.460 0.085 0.000 0.981 202 Y HN 0.026 nan 8.280 nan 0.000 0.507 203 I N -0.412 120.174 120.570 0.026 0.000 2.208 203 I HA -0.345 3.812 4.170 -0.022 0.000 0.245 203 I C 2.184 178.251 176.117 -0.083 0.000 1.097 203 I CA 1.860 63.140 61.300 -0.034 0.000 1.363 203 I CB -0.724 37.344 38.000 0.113 0.000 1.051 203 I HN 0.244 nan 8.210 nan 0.000 0.413 204 T N 0.661 115.192 114.554 -0.038 0.000 2.746 204 T HA -0.110 4.227 4.350 -0.022 0.000 0.267 204 T C 1.653 176.313 174.700 -0.066 0.000 1.039 204 T CA 1.347 63.425 62.100 -0.035 0.000 1.142 204 T CB -0.287 68.575 68.868 -0.009 0.000 0.866 204 T HN 0.299 nan 8.240 nan 0.000 0.444 205 N N 0.773 119.417 118.700 -0.093 0.000 2.409 205 N HA 0.019 4.745 4.740 -0.022 0.000 0.179 205 N C 0.947 176.360 175.510 -0.162 0.000 1.032 205 N CA 0.249 53.238 53.050 -0.102 0.000 0.898 205 N CB -0.183 38.264 38.487 -0.067 0.000 0.971 205 N HN 0.388 nan 8.380 nan 0.000 0.441 206 R N 1.710 122.043 120.500 -0.278 0.000 2.537 206 R HA 0.042 4.369 4.340 -0.022 0.000 0.280 206 R C 0.025 176.239 176.300 -0.143 0.000 1.058 206 R CA 0.217 56.136 56.100 -0.301 0.000 1.057 206 R CB 0.507 30.526 30.300 -0.469 0.000 0.973 206 R HN -0.131 nan 8.270 nan 0.000 0.438 207 K N 0.000 120.343 120.400 -0.095 0.000 2.780 207 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 207 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 207 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543