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 3fr6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDNIVLYYFD ARGKAELIRL IFAYLGIEYT DKRFGVNGDA FVEFKNFKKE DATA SEQUENCE KDTPFEQVPI LQIGDLILAQ SQAIVRYLSK KYNICGESEL NEFYADMIFC DATA SEQUENCE GVQDIHYKFN NTNLFKANET TFLNEDLPKW SGYFEKLLKK NHTXXXXDKY DATA SEQUENCE YFVGNNLTYA DLAVFNLYDD IETKYPSSLK NFPLLKAHNE FISNLPNIKN DATA SEQUENCE YITNR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 2.851 3.960 -1.848 0.000 0.244 2 G C 0.000 174.915 174.900 0.025 0.000 0.946 2 G CA 0.000 45.115 45.100 0.025 0.000 0.502 3 D N 1.826 122.247 120.400 0.036 0.000 2.414 3 D HA 0.036 3.567 4.640 -1.848 0.000 0.242 3 D C 0.285 176.603 176.300 0.031 0.000 1.129 3 D CA 0.168 54.191 54.000 0.039 0.000 0.885 3 D CB 1.169 42.002 40.800 0.055 0.000 1.198 3 D HN 0.252 nan 8.370 nan 0.000 0.437 4 N N 1.576 120.293 118.700 0.028 0.000 2.454 4 N HA 0.074 3.705 4.740 -1.848 0.000 0.260 4 N C -0.178 175.348 175.510 0.027 0.000 1.218 4 N CA 0.179 53.239 53.050 0.018 0.000 0.904 4 N CB 0.815 39.316 38.487 0.023 0.000 1.065 4 N HN 0.260 nan 8.380 nan 0.000 0.462 5 I N 2.190 122.760 120.570 -0.001 0.000 2.339 5 I HA 0.240 3.301 4.170 -1.848 0.000 0.290 5 I C -0.190 175.926 176.117 -0.003 0.000 0.994 5 I CA -0.583 60.717 61.300 -0.001 0.000 1.191 5 I CB 1.560 39.504 38.000 -0.093 0.000 1.343 5 I HN 0.061 nan 8.210 nan 0.000 0.458 6 V N 6.747 126.672 119.914 0.018 0.000 2.588 6 V HA 0.462 3.473 4.120 -1.848 0.000 0.304 6 V C -0.722 175.310 176.094 -0.103 0.000 1.042 6 V CA -0.753 61.485 62.300 -0.104 0.000 0.877 6 V CB 2.082 33.769 31.823 -0.227 0.000 0.996 6 V HN 0.433 nan 8.190 nan 0.000 0.425 7 L N 5.552 126.698 121.223 -0.129 0.000 2.287 7 L HA 0.634 3.864 4.340 -1.848 0.000 0.287 7 L C -1.199 175.474 176.870 -0.328 0.000 1.022 7 L CA -0.121 54.684 54.840 -0.059 0.000 0.814 7 L CB 0.868 43.017 42.059 0.151 0.000 1.217 7 L HN 0.553 nan 8.230 nan 0.000 0.420 8 Y N 5.547 125.790 120.300 -0.095 0.000 2.342 8 Y HA 0.602 4.042 4.550 -1.850 0.000 0.334 8 Y C -0.355 175.330 175.900 -0.357 0.000 1.067 8 Y CA -0.086 57.757 58.100 -0.428 0.000 1.128 8 Y CB 1.310 39.413 38.460 -0.595 0.000 1.200 8 Y HN 0.643 nan 8.280 nan 0.000 0.464 9 Y N 0.663 120.517 120.300 -0.744 0.000 2.925 9 Y HA 0.384 3.820 4.550 -1.855 0.000 0.349 9 Y C -1.398 174.051 175.900 -0.752 0.000 1.342 9 Y CA -1.858 55.923 58.100 -0.532 0.000 1.093 9 Y CB 0.971 39.328 38.460 -0.172 0.000 1.571 9 Y HN 0.419 nan 8.280 nan 0.000 0.438 10 F N 1.396 120.882 119.950 -0.774 0.000 2.399 10 F HA 0.151 3.570 4.527 -1.847 0.000 0.313 10 F C 0.823 176.478 175.800 -0.242 0.000 1.202 10 F CA 0.085 57.798 58.000 -0.479 0.000 1.192 10 F CB 0.290 38.908 39.000 -0.637 0.000 1.256 10 F HN 0.405 nan 8.300 nan 0.000 0.558 11 D N 0.976 121.410 120.400 0.058 0.000 2.885 11 D HA 0.402 3.933 4.640 -1.848 0.000 0.234 11 D C -0.595 175.748 176.300 0.071 0.000 1.129 11 D CA 0.259 54.286 54.000 0.045 0.000 0.991 11 D CB -0.587 40.231 40.800 0.030 0.000 1.137 11 D HN 0.587 nan 8.370 nan 0.000 0.459 12 A N 0.668 123.568 122.820 0.133 0.000 2.567 12 A HA 0.615 3.826 4.320 -1.848 0.000 0.289 12 A C 0.797 178.535 177.584 0.258 0.000 1.177 12 A CA -0.729 51.396 52.037 0.148 0.000 0.694 12 A CB 1.140 20.189 19.000 0.081 0.000 1.292 12 A HN 0.207 nan 8.150 nan 0.000 0.425 13 R N -0.070 120.553 120.500 0.205 0.000 2.046 13 R HA 0.327 3.558 4.340 -1.848 0.000 0.223 13 R C 1.725 178.162 176.300 0.229 0.000 1.179 13 R CA 1.171 57.388 56.100 0.195 0.000 0.952 13 R CB -0.787 29.605 30.300 0.153 0.000 0.843 13 R HN 1.451 nan 8.270 nan 0.000 0.439 14 G N 1.452 110.387 108.800 0.224 0.000 2.629 14 G HA2 -0.435 2.416 3.960 -1.848 0.000 0.335 14 G HA3 -0.435 2.416 3.960 -1.848 0.000 0.335 14 G C 0.522 175.455 174.900 0.055 0.000 1.347 14 G CA 1.080 46.297 45.100 0.194 0.000 0.979 14 G HN 0.347 nan 8.290 nan 0.000 0.534 15 K N 1.021 121.410 120.400 -0.019 0.000 2.555 15 K HA 0.408 3.619 4.320 -1.848 0.000 0.193 15 K C 2.466 178.876 176.600 -0.317 0.000 1.032 15 K CA 1.135 57.344 56.287 -0.130 0.000 1.004 15 K CB -0.108 32.358 32.500 -0.057 0.000 0.804 15 K HN 0.589 nan 8.250 nan 0.000 0.496 16 A N -0.151 122.325 122.820 -0.574 0.000 2.169 16 A HA 0.020 3.231 4.320 -1.848 0.000 0.210 16 A C 1.790 179.255 177.584 -0.198 0.000 1.168 16 A CA 0.363 52.076 52.037 -0.540 0.000 0.813 16 A CB 0.067 18.542 19.000 -0.875 0.000 0.861 16 A HN 0.156 nan 8.150 nan 0.000 0.481 17 E N -0.061 120.100 120.200 -0.066 0.000 2.106 17 E HA -0.142 3.099 4.350 -1.848 0.000 0.192 17 E C 1.740 178.336 176.600 -0.007 0.000 0.984 17 E CA 1.013 57.436 56.400 0.038 0.000 0.806 17 E CB -0.276 29.498 29.700 0.123 0.000 0.750 17 E HN 0.425 nan 8.360 nan 0.000 0.458 18 L N 0.382 121.597 121.223 -0.014 0.000 2.083 18 L HA -0.093 3.138 4.340 -1.848 0.000 0.209 18 L C 1.919 178.681 176.870 -0.181 0.000 1.083 18 L CA 1.599 56.413 54.840 -0.044 0.000 0.752 18 L CB -0.396 41.672 42.059 0.015 0.000 0.899 18 L HN 0.244 nan 8.230 nan 0.000 0.433 19 I N -0.879 119.543 120.570 -0.246 0.000 2.286 19 I HA -0.275 2.786 4.170 -1.848 0.000 0.248 19 I C 2.579 178.355 176.117 -0.568 0.000 1.115 19 I CA 1.117 62.142 61.300 -0.458 0.000 1.392 19 I CB -0.419 37.331 38.000 -0.418 0.000 1.065 19 I HN 0.223 nan 8.210 nan 0.000 0.418 20 R N 0.591 120.903 120.500 -0.314 0.000 2.092 20 R HA -0.086 3.145 4.340 -1.848 0.000 0.231 20 R C 2.364 178.408 176.300 -0.426 0.000 1.119 20 R CA 1.172 57.131 56.100 -0.236 0.000 0.970 20 R CB -0.425 29.873 30.300 -0.002 0.000 0.864 20 R HN 0.348 nan 8.270 nan 0.000 0.440 21 L N 0.555 121.560 121.223 -0.363 0.000 2.046 21 L HA -0.193 3.038 4.340 -1.848 0.000 0.208 21 L C 2.391 179.128 176.870 -0.221 0.000 1.077 21 L CA 1.288 55.943 54.840 -0.309 0.000 0.747 21 L CB -0.324 41.675 42.059 -0.100 0.000 0.896 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 I N -1.324 119.086 120.570 -0.266 0.000 2.202 22 I HA -0.287 2.774 4.170 -1.848 0.000 0.242 22 I C 2.348 178.362 176.117 -0.171 0.000 1.091 22 I CA 1.213 62.381 61.300 -0.220 0.000 1.368 22 I CB -0.306 37.486 38.000 -0.346 0.000 1.058 22 I HN 0.105 nan 8.210 nan 0.000 0.410 23 F N 1.256 121.040 119.950 -0.277 0.000 2.171 23 F HA -0.172 3.248 4.527 -1.845 0.000 0.300 23 F C 2.603 178.291 175.800 -0.187 0.000 1.090 23 F CA 1.017 58.834 58.000 -0.306 0.000 1.293 23 F CB -1.248 37.429 39.000 -0.538 0.000 1.013 23 F HN 0.018 nan 8.300 nan 0.000 0.486 24 A N -0.729 122.080 122.820 -0.017 0.000 1.855 24 A HA -0.230 2.981 4.320 -1.848 0.000 0.215 24 A C 2.138 179.703 177.584 -0.031 0.000 1.191 24 A CA 1.411 53.417 52.037 -0.052 0.000 0.613 24 A CB -1.568 17.284 19.000 -0.246 0.000 0.829 24 A HN 0.423 nan 8.150 nan 0.000 0.442 25 Y N 0.927 121.144 120.300 -0.139 0.000 2.081 25 Y HA -0.206 3.236 4.550 -1.847 0.000 0.280 25 Y C 1.757 177.599 175.900 -0.096 0.000 1.163 25 Y CA 2.175 60.201 58.100 -0.123 0.000 1.135 25 Y CB -0.420 37.956 38.460 -0.139 0.000 0.970 25 Y HN 0.192 nan 8.280 nan 0.000 0.498 26 L N -0.118 120.957 121.223 -0.247 0.000 2.552 26 L HA 0.154 3.385 4.340 -1.848 0.000 0.227 26 L C 1.827 178.550 176.870 -0.245 0.000 1.146 26 L CA 0.635 55.270 54.840 -0.341 0.000 0.858 26 L CB -0.902 41.002 42.059 -0.258 0.000 0.969 26 L HN 0.514 nan 8.230 nan 0.000 0.451 27 G N 1.321 110.029 108.800 -0.153 0.000 2.225 27 G HA2 -0.293 2.558 3.960 -1.848 0.000 0.267 27 G HA3 -0.293 2.558 3.960 -1.848 0.000 0.267 27 G C 0.297 175.148 174.900 -0.082 0.000 1.024 27 G CA 0.387 45.431 45.100 -0.093 0.000 0.784 27 G HN 0.320 nan 8.290 nan 0.000 0.507 28 I N 0.412 120.925 120.570 -0.094 0.000 2.472 28 I HA 0.651 3.712 4.170 -1.848 0.000 0.290 28 I C 0.400 176.453 176.117 -0.106 0.000 1.016 28 I CA -0.697 60.522 61.300 -0.134 0.000 1.348 28 I CB 1.033 38.890 38.000 -0.239 0.000 1.417 28 I HN 0.447 nan 8.210 nan 0.000 0.521 29 E N 8.061 128.201 120.200 -0.099 0.000 2.313 29 E HA 0.536 3.777 4.350 -1.848 0.000 0.272 29 E C -1.578 174.967 176.600 -0.090 0.000 1.038 29 E CA -0.165 56.194 56.400 -0.069 0.000 0.863 29 E CB 1.155 30.806 29.700 -0.081 0.000 1.060 29 E HN 0.535 nan 8.360 nan 0.000 0.402 30 Y N -1.375 118.734 120.300 -0.319 0.000 2.641 30 Y HA 0.491 3.932 4.550 -1.848 0.000 0.333 30 Y C -1.203 174.569 175.900 -0.213 0.000 1.174 30 Y CA -1.432 56.463 58.100 -0.341 0.000 1.057 30 Y CB 0.631 38.724 38.460 -0.613 0.000 1.322 30 Y HN 0.409 nan 8.280 nan 0.000 0.457 31 T N 2.238 116.639 114.554 -0.254 0.000 2.780 31 T HA 0.196 3.437 4.350 -1.848 0.000 0.294 31 T C -0.827 173.705 174.700 -0.280 0.000 0.949 31 T CA -0.158 61.757 62.100 -0.308 0.000 1.074 31 T CB 0.447 69.197 68.868 -0.197 0.000 0.910 31 T HN 0.622 nan 8.240 nan 0.000 0.501 32 D N 2.848 123.035 120.400 -0.356 0.000 2.563 32 D HA 0.149 3.680 4.640 -1.848 0.000 0.222 32 D C 0.025 176.227 176.300 -0.163 0.000 1.145 32 D CA -0.626 53.288 54.000 -0.145 0.000 1.001 32 D CB 0.164 40.896 40.800 -0.114 0.000 1.049 32 D HN 0.161 nan 8.370 nan 0.000 0.515 33 K N 2.364 122.606 120.400 -0.263 0.000 2.349 33 K HA 0.252 3.463 4.320 -1.848 0.000 0.289 33 K C -0.481 175.886 176.600 -0.389 0.000 1.064 33 K CA -0.184 55.908 56.287 -0.324 0.000 0.947 33 K CB 0.263 32.488 32.500 -0.459 0.000 1.007 33 K HN 0.214 nan 8.250 nan 0.000 0.478 34 R N 4.097 124.419 120.500 -0.297 0.000 2.562 34 R HA 0.380 3.611 4.340 -1.848 0.000 0.298 34 R C -0.666 175.467 176.300 -0.279 0.000 0.961 34 R CA -0.665 55.242 56.100 -0.322 0.000 0.881 34 R CB 1.200 31.428 30.300 -0.119 0.000 1.159 34 R HN 0.437 nan 8.270 nan 0.000 0.450 35 F N 1.031 120.840 119.950 -0.235 0.000 2.410 35 F HA 0.351 3.767 4.527 -1.852 0.000 0.348 35 F C 1.482 177.195 175.800 -0.145 0.000 1.106 35 F CA 0.092 57.937 58.000 -0.260 0.000 1.163 35 F CB 1.687 40.344 39.000 -0.572 0.000 1.129 35 F HN 0.870 nan 8.300 nan 0.000 0.516 36 G N 1.737 110.608 108.800 0.119 0.000 2.142 36 G HA2 -0.249 2.602 3.960 -1.848 0.000 0.225 36 G HA3 -0.249 2.602 3.960 -1.848 0.000 0.225 36 G C 0.559 175.489 174.900 0.051 0.000 1.015 36 G CA 0.089 45.235 45.100 0.077 0.000 0.716 36 G HN 0.556 nan 8.290 nan 0.000 0.508 37 V N 0.037 119.974 119.914 0.039 0.000 2.287 37 V HA -0.195 2.816 4.120 -1.848 0.000 0.248 37 V C 2.306 178.415 176.094 0.025 0.000 1.053 37 V CA 2.514 64.828 62.300 0.022 0.000 1.027 37 V CB -0.271 31.558 31.823 0.009 0.000 0.646 37 V HN 0.613 nan 8.190 nan 0.000 0.447 38 N N -0.986 117.733 118.700 0.031 0.000 2.557 38 N HA 0.143 3.774 4.740 -1.848 0.000 0.217 38 N C 0.949 176.481 175.510 0.037 0.000 1.062 38 N CA 0.937 54.004 53.050 0.029 0.000 0.863 38 N CB 0.729 39.231 38.487 0.025 0.000 1.390 38 N HN 0.474 nan 8.380 nan 0.000 0.445 39 G N 0.173 109.001 108.800 0.046 0.000 2.702 39 G HA2 0.090 2.941 3.960 -1.848 0.000 0.254 39 G HA3 0.090 2.941 3.960 -1.848 0.000 0.254 39 G C -0.795 174.144 174.900 0.064 0.000 1.380 39 G CA -0.229 44.903 45.100 0.052 0.000 1.042 39 G HN -0.018 nan 8.290 nan 0.000 0.557 40 D N 0.674 121.118 120.400 0.075 0.000 2.344 40 D HA 0.288 3.819 4.640 -1.848 0.000 0.253 40 D C 1.587 177.943 176.300 0.093 0.000 1.255 40 D CA 0.181 54.246 54.000 0.107 0.000 0.894 40 D CB 1.267 42.141 40.800 0.123 0.000 1.067 40 D HN 0.285 nan 8.370 nan 0.000 0.492 41 A N 4.306 127.162 122.820 0.059 0.000 1.958 41 A HA -0.241 2.970 4.320 -1.848 0.000 0.221 41 A C 1.722 179.245 177.584 -0.102 0.000 1.178 41 A CA 1.282 53.299 52.037 -0.033 0.000 0.642 41 A CB -0.618 18.338 19.000 -0.073 0.000 0.816 41 A HN 0.678 nan 8.150 nan 0.000 0.453 42 F N -0.609 119.454 119.950 0.189 0.000 2.128 42 F HA -0.100 3.315 4.527 -1.853 0.000 0.295 42 F C 2.461 178.312 175.800 0.084 0.000 1.100 42 F CA 1.321 59.441 58.000 0.200 0.000 1.260 42 F CB -0.624 38.470 39.000 0.157 0.000 1.009 42 F HN 0.015 nan 8.300 nan 0.000 0.476 43 V N 0.384 120.419 119.914 0.202 0.000 2.282 43 V HA -0.325 2.686 4.120 -1.848 0.000 0.249 43 V C 2.181 178.273 176.094 -0.004 0.000 1.057 43 V CA 2.140 64.490 62.300 0.082 0.000 1.032 43 V CB -0.682 31.182 31.823 0.068 0.000 0.645 43 V HN 0.363 nan 8.190 nan 0.000 0.447 44 E N -0.635 119.536 120.200 -0.049 0.000 2.038 44 E HA -0.272 2.969 4.350 -1.848 0.000 0.195 44 E C 2.105 178.478 176.600 -0.379 0.000 1.000 44 E CA 1.834 58.141 56.400 -0.155 0.000 0.803 44 E CB -0.338 29.279 29.700 -0.137 0.000 0.750 44 E HN 0.670 nan 8.360 nan 0.000 0.448 45 F N 2.027 121.478 119.950 -0.832 0.000 2.091 45 F HA -0.305 3.113 4.527 -1.849 0.000 0.299 45 F C 2.600 178.247 175.800 -0.255 0.000 1.103 45 F CA 1.729 59.205 58.000 -0.872 0.000 1.228 45 F CB 0.042 38.641 39.000 -0.669 0.000 0.984 45 F HN -0.128 nan 8.300 nan 0.000 0.477 46 K N 0.537 120.800 120.400 -0.229 0.000 2.044 46 K HA -0.261 2.950 4.320 -1.848 0.000 0.210 46 K C 1.674 178.159 176.600 -0.192 0.000 1.049 46 K CA 2.170 58.315 56.287 -0.237 0.000 0.927 46 K CB -0.248 32.200 32.500 -0.087 0.000 0.713 46 K HN 0.261 nan 8.250 nan 0.000 0.443 47 N N 0.026 118.656 118.700 -0.117 0.000 2.244 47 N HA -0.155 3.476 4.740 -1.848 0.000 0.183 47 N C 1.557 177.024 175.510 -0.072 0.000 1.016 47 N CA 1.082 54.085 53.050 -0.079 0.000 0.866 47 N CB -0.376 38.094 38.487 -0.029 0.000 0.980 47 N HN 0.268 nan 8.380 nan 0.000 0.430 48 F N 2.105 121.926 119.950 -0.216 0.000 2.134 48 F HA -0.089 3.327 4.527 -1.850 0.000 0.299 48 F C 1.923 177.619 175.800 -0.172 0.000 1.097 48 F CA 1.332 59.236 58.000 -0.160 0.000 1.264 48 F CB 0.085 39.002 39.000 -0.137 0.000 1.001 48 F HN -0.118 nan 8.300 nan 0.000 0.479 49 K N 0.196 120.413 120.400 -0.306 0.000 2.283 49 K HA -0.135 3.076 4.320 -1.848 0.000 0.202 49 K C 1.996 178.402 176.600 -0.323 0.000 1.048 49 K CA 1.064 57.124 56.287 -0.379 0.000 0.948 49 K CB -0.064 32.221 32.500 -0.357 0.000 0.742 49 K HN 0.296 nan 8.250 nan 0.000 0.458 50 K N 1.174 121.420 120.400 -0.256 0.000 1.973 50 K HA -0.140 3.071 4.320 -1.848 0.000 0.210 50 K C 1.957 178.427 176.600 -0.218 0.000 1.045 50 K CA 1.575 57.745 56.287 -0.194 0.000 0.937 50 K CB 0.044 32.462 32.500 -0.136 0.000 0.721 50 K HN 0.117 nan 8.250 nan 0.000 0.438 51 E N 0.606 120.666 120.200 -0.233 0.000 2.085 51 E HA -0.140 3.101 4.350 -1.848 0.000 0.194 51 E C 0.171 176.585 176.600 -0.310 0.000 0.994 51 E CA 1.107 57.377 56.400 -0.217 0.000 0.801 51 E CB 0.103 29.712 29.700 -0.151 0.000 0.743 51 E HN -0.038 nan 8.360 nan 0.000 0.453 52 K N 0.991 121.059 120.400 -0.552 0.000 2.138 52 K HA 0.121 3.332 4.320 -1.848 0.000 0.263 52 K C -1.056 175.296 176.600 -0.413 0.000 0.965 52 K CA -0.463 55.477 56.287 -0.578 0.000 0.868 52 K CB 1.521 33.397 32.500 -1.040 0.000 1.083 52 K HN -0.172 nan 8.250 nan 0.000 0.443 53 D N 2.156 122.399 120.400 -0.260 0.000 2.453 53 D HA 0.051 3.582 4.640 -1.848 0.000 0.223 53 D C -0.844 175.362 176.300 -0.157 0.000 1.183 53 D CA -0.233 53.656 54.000 -0.185 0.000 0.933 53 D CB 0.063 40.783 40.800 -0.132 0.000 1.038 53 D HN 0.509 nan 8.370 nan 0.000 0.513 54 T N 1.430 115.894 114.554 -0.150 0.000 2.875 54 T HA 0.446 3.687 4.350 -1.848 0.000 0.284 54 T C -1.130 173.486 174.700 -0.139 0.000 0.995 54 T CA -1.347 60.704 62.100 -0.082 0.000 1.060 54 T CB 1.770 70.656 68.868 0.031 0.000 0.967 54 T HN 0.106 nan 8.240 nan 0.000 0.476 55 P HA 0.030 nan 4.420 nan 0.000 0.216 55 P C 0.446 177.352 177.300 -0.655 0.000 1.153 55 P CA 1.180 63.924 63.100 -0.593 0.000 0.848 55 P CB 0.026 31.161 31.700 -0.942 0.000 0.787 56 F N -1.097 118.898 119.950 0.075 0.000 2.791 56 F HA 0.281 3.711 4.527 -1.828 0.000 0.316 56 F C 0.362 176.235 175.800 0.121 0.000 1.134 56 F CA -0.624 57.429 58.000 0.088 0.000 1.222 56 F CB -0.041 39.016 39.000 0.095 0.000 1.034 56 F HN -0.231 nan 8.300 nan 0.000 0.516 57 E N 2.538 122.869 120.200 0.217 0.000 2.238 57 E HA -0.263 2.978 4.350 -1.848 0.000 0.219 57 E C -0.111 176.726 176.600 0.394 0.000 1.275 57 E CA 0.587 57.109 56.400 0.203 0.000 0.714 57 E CB -0.812 28.949 29.700 0.103 0.000 1.154 57 E HN 0.720 nan 8.360 nan 0.000 0.363 58 Q N -1.651 118.434 119.800 0.475 0.000 2.418 58 Q HA 0.600 3.831 4.340 -1.848 0.000 0.282 58 Q C -0.543 175.775 176.000 0.530 0.000 1.044 58 Q CA -0.938 55.204 55.803 0.565 0.000 0.813 58 Q CB 2.047 31.036 28.738 0.419 0.000 1.428 58 Q HN 0.055 nan 8.270 nan 0.000 0.402 59 V N -1.722 118.487 119.914 0.491 0.000 2.850 59 V HA 0.667 3.678 4.120 -1.848 0.000 0.315 59 V C -2.512 173.867 176.094 0.475 0.000 1.064 59 V CA -2.492 60.074 62.300 0.444 0.000 0.979 59 V CB 0.691 32.717 31.823 0.337 0.000 1.039 59 V HN 0.720 nan 8.190 nan 0.000 0.452 60 P HA 0.316 nan 4.420 nan 0.000 0.267 60 P C -0.893 176.558 177.300 0.252 0.000 1.200 60 P CA 0.131 63.354 63.100 0.205 0.000 0.772 60 P CB 0.267 31.934 31.700 -0.056 0.000 0.855 61 I N 2.916 123.656 120.570 0.283 0.000 2.466 61 I HA 0.319 3.379 4.170 -1.848 0.000 0.289 61 I C -0.399 175.916 176.117 0.331 0.000 1.026 61 I CA -0.594 60.912 61.300 0.343 0.000 1.078 61 I CB 1.619 39.928 38.000 0.516 0.000 1.249 61 I HN 0.275 nan 8.210 nan 0.000 0.429 62 L N 6.329 127.699 121.223 0.244 0.000 2.305 62 L HA 0.446 3.677 4.340 -1.848 0.000 0.284 62 L C -0.574 176.432 176.870 0.226 0.000 1.013 62 L CA -0.301 54.670 54.840 0.219 0.000 0.819 62 L CB 1.623 43.778 42.059 0.160 0.000 1.227 62 L HN 0.655 nan 8.230 nan 0.000 0.417 63 Q N 5.953 125.908 119.800 0.258 0.000 2.341 63 Q HA 0.479 3.710 4.340 -1.848 0.000 0.268 63 Q C -1.118 174.978 176.000 0.160 0.000 1.013 63 Q CA -0.590 55.352 55.803 0.232 0.000 0.798 63 Q CB 1.741 30.696 28.738 0.362 0.000 1.253 63 Q HN 0.617 nan 8.270 nan 0.000 0.457 64 I N 2.445 123.090 120.570 0.125 0.000 2.330 64 I HA 0.480 3.541 4.170 -1.848 0.000 0.289 64 I C 1.046 177.214 176.117 0.085 0.000 1.001 64 I CA -0.488 60.875 61.300 0.106 0.000 1.193 64 I CB 0.891 38.966 38.000 0.125 0.000 1.345 64 I HN 0.912 nan 8.210 nan 0.000 0.461 65 G N 6.217 115.062 108.800 0.075 0.000 2.620 65 G HA2 -0.297 2.554 3.960 -1.848 0.000 0.315 65 G HA3 -0.297 2.554 3.960 -1.848 0.000 0.315 65 G C 0.382 175.323 174.900 0.067 0.000 1.179 65 G CA 0.738 45.875 45.100 0.061 0.000 0.971 65 G HN 0.706 nan 8.290 nan 0.000 0.544 66 D N 0.309 120.741 120.400 0.053 0.000 2.474 66 D HA 0.204 3.735 4.640 -1.848 0.000 0.213 66 D C 0.956 177.279 176.300 0.038 0.000 1.120 66 D CA -0.331 53.697 54.000 0.047 0.000 0.836 66 D CB 0.607 41.423 40.800 0.027 0.000 1.019 66 D HN 0.284 nan 8.370 nan 0.000 0.507 67 L N 2.100 123.345 121.223 0.037 0.000 2.559 67 L HA 0.060 3.291 4.340 -1.848 0.000 0.274 67 L C -0.291 176.600 176.870 0.034 0.000 1.205 67 L CA 0.589 55.442 54.840 0.021 0.000 0.907 67 L CB 0.079 42.149 42.059 0.018 0.000 1.153 67 L HN -0.089 nan 8.230 nan 0.000 0.490 68 I N 6.861 127.439 120.570 0.014 0.000 2.355 68 I HA 0.302 3.363 4.170 -1.848 0.000 0.288 68 I C -0.737 175.385 176.117 0.009 0.000 0.999 68 I CA -0.452 60.869 61.300 0.034 0.000 1.163 68 I CB 0.936 38.945 38.000 0.014 0.000 1.316 68 I HN 0.456 nan 8.210 nan 0.000 0.454 69 L N 6.542 127.786 121.223 0.035 0.000 2.333 69 L HA 0.838 4.069 4.340 -1.848 0.000 0.280 69 L C -0.108 176.807 176.870 0.075 0.000 1.004 69 L CA -0.480 54.361 54.840 0.001 0.000 0.820 69 L CB 1.757 43.770 42.059 -0.078 0.000 1.247 69 L HN 0.614 nan 8.230 nan 0.000 0.416 70 A N 2.508 125.378 122.820 0.083 0.000 2.435 70 A HA 0.814 4.025 4.320 -1.848 0.000 0.296 70 A C -1.182 176.500 177.584 0.163 0.000 1.147 70 A CA -0.429 51.700 52.037 0.154 0.000 0.775 70 A CB 1.713 20.821 19.000 0.181 0.000 1.340 70 A HN 0.645 nan 8.150 nan 0.000 0.427 71 Q N -0.149 119.768 119.800 0.195 0.000 2.284 71 Q HA -0.134 3.097 4.340 -1.848 0.000 0.314 71 Q C 1.027 177.091 176.000 0.107 0.000 1.165 71 Q CA 0.766 56.666 55.803 0.162 0.000 0.746 71 Q CB -1.920 26.923 28.738 0.175 0.000 0.890 71 Q HN 1.570 nan 8.270 nan 0.000 0.318 72 S N 1.267 117.018 115.700 0.085 0.000 2.368 72 S HA -0.337 3.023 4.470 -1.848 0.000 0.226 72 S C 1.434 176.091 174.600 0.095 0.000 1.044 72 S CA 1.894 60.124 58.200 0.049 0.000 1.062 72 S CB -0.091 63.117 63.200 0.015 0.000 0.931 72 S HN 0.663 nan 8.310 nan 0.000 0.440 73 Q N 1.559 121.454 119.800 0.159 0.000 2.096 73 Q HA -0.043 3.188 4.340 -1.848 0.000 0.204 73 Q C 2.647 178.757 176.000 0.182 0.000 0.982 73 Q CA 1.577 57.553 55.803 0.289 0.000 0.850 73 Q CB -0.620 28.250 28.738 0.221 0.000 0.901 73 Q HN 0.800 nan 8.270 nan 0.000 0.422 74 A N 0.736 123.627 122.820 0.118 0.000 1.898 74 A HA -0.143 3.068 4.320 -1.848 0.000 0.216 74 A C 2.065 179.692 177.584 0.071 0.000 1.181 74 A CA 1.014 53.105 52.037 0.091 0.000 0.620 74 A CB -0.546 18.508 19.000 0.090 0.000 0.819 74 A HN 0.280 nan 8.150 nan 0.000 0.442 75 I N 0.049 120.648 120.570 0.049 0.000 2.163 75 I HA -0.275 2.786 4.170 -1.848 0.000 0.243 75 I C 2.614 178.722 176.117 -0.016 0.000 1.085 75 I CA 1.738 63.058 61.300 0.034 0.000 1.347 75 I CB -0.384 37.615 38.000 -0.002 0.000 1.044 75 I HN 0.340 nan 8.210 nan 0.000 0.408 76 V N 0.327 120.177 119.914 -0.107 0.000 2.295 76 V HA -0.288 2.723 4.120 -1.848 0.000 0.246 76 V C 2.540 178.389 176.094 -0.408 0.000 1.049 76 V CA 1.710 63.834 62.300 -0.293 0.000 1.024 76 V CB -0.715 30.856 31.823 -0.419 0.000 0.648 76 V HN 0.331 nan 8.190 nan 0.000 0.447 77 R N -1.233 119.072 120.500 -0.326 0.000 2.091 77 R HA -0.165 3.066 4.340 -1.848 0.000 0.238 77 R C 2.302 178.515 176.300 -0.145 0.000 1.136 77 R CA 2.270 58.176 56.100 -0.324 0.000 0.959 77 R CB -0.767 29.476 30.300 -0.095 0.000 0.856 77 R HN 0.767 nan 8.270 nan 0.000 0.437 78 Y N 1.054 121.273 120.300 -0.136 0.000 2.114 78 Y HA -0.260 3.180 4.550 -1.850 0.000 0.284 78 Y C 1.976 177.836 175.900 -0.067 0.000 1.143 78 Y CA 1.358 59.413 58.100 -0.075 0.000 1.135 78 Y CB -0.182 38.259 38.460 -0.032 0.000 0.980 78 Y HN -0.070 nan 8.280 nan 0.000 0.499 79 L N -0.093 121.127 121.223 -0.006 0.000 2.127 79 L HA -0.239 2.992 4.340 -1.848 0.000 0.211 79 L C 2.460 179.318 176.870 -0.020 0.000 1.089 79 L CA 1.908 56.754 54.840 0.010 0.000 0.757 79 L CB -1.244 40.791 42.059 -0.040 0.000 0.899 79 L HN 0.221 nan 8.230 nan 0.000 0.434 80 S N -1.169 114.434 115.700 -0.162 0.000 2.414 80 S HA -0.093 3.268 4.470 -1.848 0.000 0.227 80 S C 1.831 176.388 174.600 -0.072 0.000 1.022 80 S CA 0.728 58.860 58.200 -0.114 0.000 0.958 80 S CB 0.061 63.086 63.200 -0.291 0.000 0.797 80 S HN 0.452 nan 8.310 nan 0.000 0.493 81 K N 1.662 121.969 120.400 -0.155 0.000 1.991 81 K HA 0.048 3.259 4.320 -1.848 0.000 0.207 81 K C 2.153 178.620 176.600 -0.222 0.000 1.045 81 K CA 0.768 56.967 56.287 -0.147 0.000 0.937 81 K CB -0.164 32.239 32.500 -0.162 0.000 0.720 81 K HN 0.067 nan 8.250 nan 0.000 0.438 82 K N 0.294 120.451 120.400 -0.404 0.000 2.077 82 K HA -0.195 3.016 4.320 -1.848 0.000 0.213 82 K C 1.116 177.358 176.600 -0.597 0.000 1.051 82 K CA 1.793 57.712 56.287 -0.613 0.000 0.929 82 K CB -0.081 31.868 32.500 -0.918 0.000 0.715 82 K HN 0.268 nan 8.250 nan 0.000 0.451 83 Y N 0.193 120.437 120.300 -0.093 0.000 2.681 83 Y HA 0.187 3.627 4.550 -1.850 0.000 0.267 83 Y C -0.155 175.746 175.900 0.001 0.000 1.166 83 Y CA -0.685 57.396 58.100 -0.032 0.000 1.209 83 Y CB 0.338 38.794 38.460 -0.006 0.000 1.161 83 Y HN 0.099 nan 8.280 nan 0.000 0.534 84 N N 1.090 119.829 118.700 0.066 0.000 2.758 84 N HA -0.198 3.433 4.740 -1.848 0.000 0.248 84 N C -0.301 175.263 175.510 0.090 0.000 1.076 84 N CA 1.340 54.426 53.050 0.060 0.000 0.696 84 N CB -1.928 36.593 38.487 0.056 0.000 0.979 84 N HN 0.731 nan 8.380 nan 0.000 0.550 85 I N -3.561 117.074 120.570 0.108 0.000 3.326 85 I HA 0.373 3.434 4.170 -1.848 0.000 0.336 85 I C 0.967 177.198 176.117 0.189 0.000 1.543 85 I CA -0.749 60.619 61.300 0.113 0.000 1.013 85 I CB 0.170 38.233 38.000 0.105 0.000 1.468 85 I HN 0.184 nan 8.210 nan 0.000 0.515 86 C N -0.967 118.432 119.300 0.164 0.000 3.115 86 C HA 0.851 4.202 4.460 -1.848 0.000 0.277 86 C C 0.969 176.025 174.990 0.110 0.000 1.460 86 C CA -0.202 58.958 59.018 0.238 0.000 1.789 86 C CB -0.964 26.947 27.740 0.285 0.000 2.674 86 C HN 1.004 nan 8.230 nan 0.000 0.582 87 G N 1.310 110.144 108.800 0.058 0.000 2.690 87 G HA2 -0.060 2.791 3.960 -1.848 0.000 0.686 87 G HA3 -0.060 2.791 3.960 -1.848 0.000 0.686 87 G C -0.215 174.711 174.900 0.043 0.000 1.277 87 G CA -0.072 45.052 45.100 0.041 0.000 0.799 87 G HN 0.531 nan 8.290 nan 0.000 0.613 88 E N -0.414 119.809 120.200 0.038 0.000 2.476 88 E HA 0.286 3.527 4.350 -1.848 0.000 0.196 88 E C 1.054 177.676 176.600 0.036 0.000 1.029 88 E CA 0.583 57.002 56.400 0.032 0.000 0.896 88 E CB 0.563 30.277 29.700 0.024 0.000 1.012 88 E HN 0.878 nan 8.360 nan 0.000 0.475 89 S N -0.257 115.469 115.700 0.044 0.000 2.697 89 S HA 0.171 3.532 4.470 -1.848 0.000 0.289 89 S C 0.897 175.519 174.600 0.037 0.000 1.149 89 S CA -0.764 57.459 58.200 0.038 0.000 0.850 89 S CB 2.008 65.234 63.200 0.043 0.000 1.151 89 S HN 0.156 nan 8.310 nan 0.000 0.491 90 E N 0.305 120.519 120.200 0.022 0.000 2.072 90 E HA -0.144 3.097 4.350 -1.848 0.000 0.191 90 E C 1.816 178.422 176.600 0.010 0.000 0.985 90 E CA 0.932 57.343 56.400 0.019 0.000 0.801 90 E CB -0.427 29.272 29.700 -0.000 0.000 0.750 90 E HN 0.447 nan 8.360 nan 0.000 0.452 91 L N 1.899 123.104 121.223 -0.029 0.000 1.970 91 L HA -0.208 3.023 4.340 -1.848 0.000 0.212 91 L C 1.973 178.778 176.870 -0.108 0.000 1.071 91 L CA 2.214 56.981 54.840 -0.121 0.000 0.751 91 L CB -0.656 41.351 42.059 -0.086 0.000 0.889 91 L HN 0.208 nan 8.230 nan 0.000 0.432 92 N N -1.156 117.569 118.700 0.042 0.000 2.289 92 N HA -0.235 3.396 4.740 -1.848 0.000 0.184 92 N C 1.708 177.278 175.510 0.101 0.000 1.016 92 N CA 1.034 54.164 53.050 0.134 0.000 0.872 92 N CB -0.028 38.544 38.487 0.141 0.000 0.973 92 N HN 0.507 nan 8.380 nan 0.000 0.433 93 E N 0.666 120.916 120.200 0.083 0.000 2.110 93 E HA -0.203 3.038 4.350 -1.848 0.000 0.193 93 E C 1.752 178.409 176.600 0.096 0.000 0.988 93 E CA 0.753 57.213 56.400 0.099 0.000 0.804 93 E CB -0.071 29.692 29.700 0.104 0.000 0.745 93 E HN 0.313 nan 8.360 nan 0.000 0.458 94 F N 0.341 120.266 119.950 -0.043 0.000 2.075 94 F HA -0.232 3.187 4.527 -1.848 0.000 0.297 94 F C 1.682 177.493 175.800 0.019 0.000 1.113 94 F CA 1.473 59.433 58.000 -0.066 0.000 1.218 94 F CB -0.566 38.312 39.000 -0.204 0.000 0.984 94 F HN 0.051 nan 8.300 nan 0.000 0.472 95 Y N 0.905 121.087 120.300 -0.196 0.000 2.128 95 Y HA -0.165 3.274 4.550 -1.851 0.000 0.284 95 Y C 2.751 178.499 175.900 -0.253 0.000 1.154 95 Y CA 0.938 58.879 58.100 -0.265 0.000 1.149 95 Y CB -1.677 36.791 38.460 0.012 0.000 0.976 95 Y HN 0.211 nan 8.280 nan 0.000 0.505 96 A N -0.084 122.723 122.820 -0.023 0.000 1.883 96 A HA -0.254 2.957 4.320 -1.848 0.000 0.217 96 A C 2.157 179.651 177.584 -0.150 0.000 1.186 96 A CA 2.053 53.984 52.037 -0.176 0.000 0.624 96 A CB -0.929 17.890 19.000 -0.302 0.000 0.822 96 A HN 0.431 nan 8.150 nan 0.000 0.444 97 D N -0.492 119.888 120.400 -0.032 0.000 2.104 97 D HA -0.213 3.318 4.640 -1.848 0.000 0.194 97 D C 1.975 178.278 176.300 0.006 0.000 0.994 97 D CA 1.839 55.906 54.000 0.112 0.000 0.830 97 D CB -0.337 40.502 40.800 0.064 0.000 0.959 97 D HN 0.480 nan 8.370 nan 0.000 0.452 98 M N 0.136 119.582 119.600 -0.257 0.000 2.086 98 M HA -0.182 3.189 4.480 -1.848 0.000 0.261 98 M C 2.337 178.614 176.300 -0.039 0.000 1.067 98 M CA 1.647 56.809 55.300 -0.230 0.000 1.116 98 M CB -0.286 32.043 32.600 -0.452 0.000 1.348 98 M HN 0.141 nan 8.290 nan 0.000 0.407 99 I N -0.027 120.527 120.570 -0.026 0.000 2.394 99 I HA -0.183 2.878 4.170 -1.848 0.000 0.251 99 I C 1.983 178.190 176.117 0.150 0.000 1.136 99 I CA 1.477 62.805 61.300 0.046 0.000 1.425 99 I CB -0.900 37.053 38.000 -0.079 0.000 1.079 99 I HN 0.368 nan 8.210 nan 0.000 0.425 100 F N 1.398 121.321 119.950 -0.045 0.000 2.134 100 F HA -0.187 3.247 4.527 -1.821 0.000 0.299 100 F C 2.411 178.258 175.800 0.079 0.000 1.097 100 F CA 1.306 59.329 58.000 0.038 0.000 1.264 100 F CB -1.061 38.026 39.000 0.145 0.000 1.001 100 F HN 0.254 nan 8.300 nan 0.000 0.479 101 C N 0.501 119.780 119.300 -0.035 0.000 2.413 101 C HA -0.139 3.212 4.460 -1.848 0.000 0.276 101 C C 3.114 178.082 174.990 -0.037 0.000 1.248 101 C CA 1.339 60.283 59.018 -0.123 0.000 1.742 101 C CB -1.946 25.777 27.740 -0.029 0.000 2.017 101 C HN 0.685 nan 8.230 nan 0.000 0.481 102 G N -0.122 108.744 108.800 0.111 0.000 2.408 102 G HA2 -0.123 2.728 3.960 -1.848 0.000 0.217 102 G HA3 -0.123 2.728 3.960 -1.848 0.000 0.217 102 G C 1.684 176.653 174.900 0.115 0.000 1.150 102 G CA 1.142 46.413 45.100 0.284 0.000 0.776 102 G HN 0.399 nan 8.290 nan 0.000 0.542 103 V N 1.960 121.991 119.914 0.196 0.000 2.261 103 V HA -0.230 2.781 4.120 -1.848 0.000 0.246 103 V C 3.049 179.132 176.094 -0.019 0.000 1.047 103 V CA 2.272 64.659 62.300 0.145 0.000 1.015 103 V CB -0.496 31.437 31.823 0.182 0.000 0.642 103 V HN 0.665 nan 8.190 nan 0.000 0.446 104 Q N -0.118 119.594 119.800 -0.147 0.000 2.364 104 Q HA -0.236 2.995 4.340 -1.848 0.000 0.207 104 Q C 1.663 177.616 176.000 -0.078 0.000 0.970 104 Q CA 1.877 57.607 55.803 -0.122 0.000 0.888 104 Q CB -0.531 28.037 28.738 -0.284 0.000 0.951 104 Q HN 0.681 nan 8.270 nan 0.000 0.469 105 D N 1.605 121.907 120.400 -0.163 0.000 2.084 105 D HA -0.149 3.382 4.640 -1.848 0.000 0.199 105 D C 1.872 178.022 176.300 -0.250 0.000 0.981 105 D CA 0.857 54.745 54.000 -0.186 0.000 0.841 105 D CB -0.192 40.496 40.800 -0.187 0.000 0.997 105 D HN 0.277 nan 8.370 nan 0.000 0.454 106 I N 0.516 120.675 120.570 -0.684 0.000 2.454 106 I HA -0.193 2.868 4.170 -1.848 0.000 0.254 106 I C 2.247 178.345 176.117 -0.032 0.000 1.156 106 I CA 1.508 62.466 61.300 -0.569 0.000 1.433 106 I CB -0.593 36.785 38.000 -1.038 0.000 1.082 106 I HN 0.211 nan 8.210 nan 0.000 0.432 107 H N -1.787 117.218 119.070 -0.107 0.000 2.423 107 H HA -0.232 3.221 4.556 -1.839 0.000 0.297 107 H C 2.059 177.443 175.328 0.093 0.000 1.075 107 H CA 1.303 57.366 56.048 0.025 0.000 1.342 107 H CB 0.015 29.783 29.762 0.009 0.000 1.395 107 H HN 0.489 nan 8.280 nan 0.000 0.530 108 Y N 1.540 121.834 120.300 -0.010 0.000 2.200 108 Y HA -0.175 4.352 4.550 -0.038 0.000 0.290 108 Y C 2.167 178.050 175.900 -0.029 0.000 1.137 108 Y CA 1.167 59.225 58.100 -0.069 0.000 1.163 108 Y CB 0.082 38.492 38.460 -0.082 0.000 0.988 108 Y HN -0.009 nan 8.280 nan 0.000 0.518 109 K N 0.093 120.587 120.400 0.157 0.000 2.103 109 K HA -0.238 2.973 4.320 -1.848 0.000 0.207 109 K C 2.080 178.673 176.600 -0.013 0.000 1.048 109 K CA 1.794 58.165 56.287 0.141 0.000 0.930 109 K CB -1.235 31.432 32.500 0.278 0.000 0.716 109 K HN 0.488 nan 8.250 nan 0.000 0.444 110 F N 2.248 122.100 119.950 -0.163 0.000 2.075 110 F HA -0.200 3.214 4.527 -1.854 0.000 0.297 110 F C 1.308 176.872 175.800 -0.394 0.000 1.113 110 F CA 1.481 59.170 58.000 -0.518 0.000 1.218 110 F CB -0.289 38.563 39.000 -0.247 0.000 0.984 110 F HN 0.052 nan 8.300 nan 0.000 0.472 111 N N 0.352 118.691 118.700 -0.602 0.000 2.575 111 N HA -0.113 3.518 4.740 -1.848 0.000 0.192 111 N C 0.556 175.700 175.510 -0.611 0.000 1.200 111 N CA 0.446 53.071 53.050 -0.709 0.000 0.897 111 N CB -0.241 37.932 38.487 -0.524 0.000 0.990 111 N HN 0.279 nan 8.380 nan 0.000 0.449 112 N N -0.697 117.680 118.700 -0.538 0.000 2.171 112 N HA 0.005 3.636 4.740 -1.848 0.000 0.212 112 N C -0.792 174.565 175.510 -0.256 0.000 1.184 112 N CA 0.003 52.820 53.050 -0.388 0.000 0.888 112 N CB 0.601 38.877 38.487 -0.352 0.000 1.038 112 N HN 0.085 nan 8.380 nan 0.000 0.517 113 T N -0.575 113.779 114.554 -0.333 0.000 2.767 113 T HA 0.506 3.747 4.350 -1.848 0.000 0.284 113 T C -0.404 174.199 174.700 -0.161 0.000 0.973 113 T CA -0.779 61.195 62.100 -0.210 0.000 0.996 113 T CB 0.846 69.568 68.868 -0.243 0.000 0.927 113 T HN 0.294 nan 8.240 nan 0.000 0.456 114 N N 3.516 122.190 118.700 -0.044 0.000 2.927 114 N HA 0.178 3.809 4.740 -1.848 0.000 0.248 114 N C 0.588 176.143 175.510 0.075 0.000 1.443 114 N CA -1.053 52.006 53.050 0.015 0.000 0.870 114 N CB 1.346 39.813 38.487 -0.034 0.000 1.444 114 N HN 0.435 nan 8.380 nan 0.000 0.519 115 L N 0.116 121.399 121.223 0.100 0.000 2.013 115 L HA -0.170 3.061 4.340 -1.848 0.000 0.212 115 L C 1.963 178.893 176.870 0.100 0.000 1.073 115 L CA 2.010 56.909 54.840 0.100 0.000 0.753 115 L CB -0.571 41.550 42.059 0.103 0.000 0.890 115 L HN 0.694 nan 8.230 nan 0.000 0.432 116 F N 0.984 120.928 119.950 -0.011 0.000 2.171 116 F HA -0.235 3.180 4.527 -1.852 0.000 0.300 116 F C 2.473 178.266 175.800 -0.012 0.000 1.090 116 F CA 1.684 59.676 58.000 -0.014 0.000 1.293 116 F CB -0.085 38.900 39.000 -0.024 0.000 1.013 116 F HN -0.003 nan 8.300 nan 0.000 0.486 117 K N 0.285 120.771 120.400 0.143 0.000 2.432 117 K HA 0.187 3.398 4.320 -1.848 0.000 0.196 117 K C 1.068 177.665 176.600 -0.005 0.000 1.038 117 K CA 0.616 56.940 56.287 0.062 0.000 0.986 117 K CB -0.235 32.313 32.500 0.080 0.000 0.782 117 K HN 0.280 nan 8.250 nan 0.000 0.485 118 A N 2.782 125.594 122.820 -0.012 0.000 2.799 118 A HA -0.191 3.020 4.320 -1.848 0.000 0.287 118 A C 0.535 178.122 177.584 0.006 0.000 1.484 118 A CA 1.335 53.361 52.037 -0.018 0.000 0.813 118 A CB -2.150 16.816 19.000 -0.056 0.000 1.009 118 A HN 0.662 nan 8.150 nan 0.000 0.545 119 N N -0.979 117.737 118.700 0.026 0.000 2.234 119 N HA 0.129 3.759 4.740 -1.848 0.000 0.227 119 N C 0.656 176.205 175.510 0.066 0.000 1.151 119 N CA 0.424 53.503 53.050 0.048 0.000 0.865 119 N CB -0.035 38.487 38.487 0.059 0.000 1.066 119 N HN 0.667 nan 8.380 nan 0.000 0.515 120 E N 0.228 120.446 120.200 0.031 0.000 2.107 120 E HA -0.138 3.103 4.350 -1.848 0.000 0.191 120 E C 1.463 178.044 176.600 -0.033 0.000 0.982 120 E CA 1.863 58.248 56.400 -0.026 0.000 0.809 120 E CB 0.036 29.706 29.700 -0.050 0.000 0.756 120 E HN 0.621 nan 8.360 nan 0.000 0.459 121 T N -0.544 114.005 114.554 -0.008 0.000 2.812 121 T HA -0.140 3.100 4.350 -1.848 0.000 0.264 121 T C 2.285 176.998 174.700 0.021 0.000 1.042 121 T CA 1.724 63.820 62.100 -0.007 0.000 1.140 121 T CB -0.767 68.098 68.868 -0.005 0.000 0.870 121 T HN 0.202 nan 8.240 nan 0.000 0.445 122 T N -0.449 114.134 114.554 0.048 0.000 2.833 122 T HA -0.064 3.177 4.350 -1.848 0.000 0.269 122 T C 1.610 176.362 174.700 0.086 0.000 1.054 122 T CA 1.051 63.185 62.100 0.058 0.000 1.135 122 T CB -0.969 67.938 68.868 0.065 0.000 0.869 122 T HN 0.382 nan 8.240 nan 0.000 0.466 123 F N 1.908 121.854 119.950 -0.008 0.000 2.051 123 F HA 0.064 3.478 4.527 -1.856 0.000 0.296 123 F C 1.933 177.729 175.800 -0.007 0.000 1.122 123 F CA 0.909 58.916 58.000 0.012 0.000 1.201 123 F CB -0.605 38.408 39.000 0.023 0.000 0.978 123 F HN 0.018 nan 8.300 nan 0.000 0.472 124 L N 1.036 122.257 121.223 -0.004 0.000 2.012 124 L HA -0.259 2.972 4.340 -1.848 0.000 0.210 124 L C 2.067 178.867 176.870 -0.116 0.000 1.073 124 L CA 1.752 56.528 54.840 -0.107 0.000 0.748 124 L CB -1.556 40.467 42.059 -0.059 0.000 0.891 124 L HN 0.219 nan 8.230 nan 0.000 0.431 125 N N -1.212 117.450 118.700 -0.063 0.000 2.376 125 N HA -0.059 3.572 4.740 -1.848 0.000 0.177 125 N C 1.567 177.053 175.510 -0.040 0.000 1.024 125 N CA 0.838 53.867 53.050 -0.034 0.000 0.893 125 N CB 0.247 38.727 38.487 -0.012 0.000 0.980 125 N HN 0.478 nan 8.380 nan 0.000 0.439 126 E N -0.986 119.179 120.200 -0.060 0.000 2.564 126 E HA 0.099 3.340 4.350 -1.848 0.000 0.203 126 E C 0.589 177.154 176.600 -0.059 0.000 0.867 126 E CA -0.113 56.263 56.400 -0.040 0.000 1.250 126 E CB 0.455 30.153 29.700 -0.004 0.000 1.215 126 E HN 0.044 nan 8.360 nan 0.000 0.566 127 D N 1.544 121.887 120.400 -0.095 0.000 2.075 127 D HA -0.103 3.428 4.640 -1.848 0.000 0.196 127 D C 2.117 178.345 176.300 -0.119 0.000 0.985 127 D CA 0.765 54.732 54.000 -0.054 0.000 0.834 127 D CB -0.139 40.628 40.800 -0.055 0.000 0.987 127 D HN 0.034 nan 8.370 nan 0.000 0.452 128 L N 0.805 121.730 121.223 -0.496 0.000 1.997 128 L HA -0.191 3.040 4.340 -1.848 0.000 0.216 128 L C -0.553 176.221 176.870 -0.160 0.000 1.074 128 L CA 1.857 56.467 54.840 -0.383 0.000 0.763 128 L CB -1.423 40.314 42.059 -0.537 0.000 0.890 128 L HN 0.067 nan 8.230 nan 0.000 0.434 129 P HA -0.177 nan 4.420 nan 0.000 0.217 129 P C 1.381 178.615 177.300 -0.111 0.000 1.150 129 P CA 1.345 64.432 63.100 -0.022 0.000 0.832 129 P CB 0.009 31.772 31.700 0.105 0.000 0.787 130 K N -1.335 118.940 120.400 -0.208 0.000 2.044 130 K HA -0.186 3.025 4.320 -1.848 0.000 0.210 130 K C 1.926 177.938 176.600 -0.981 0.000 1.049 130 K CA 1.761 57.724 56.287 -0.539 0.000 0.927 130 K CB -0.542 31.705 32.500 -0.422 0.000 0.713 130 K HN 0.082 nan 8.250 nan 0.000 0.443 131 W N 0.509 121.494 121.300 -0.525 0.000 2.409 131 W HA -0.081 3.483 4.660 -1.826 0.000 0.299 131 W C 2.501 178.889 176.519 -0.219 0.000 1.203 131 W CA 1.086 58.221 57.345 -0.350 0.000 1.298 131 W CB -0.466 28.969 29.460 -0.042 0.000 1.127 131 W HN 0.025 nan 8.180 nan 0.000 0.528 132 S N 0.167 115.861 115.700 -0.010 0.000 2.374 132 S HA -0.217 3.144 4.470 -1.848 0.000 0.227 132 S C 2.077 176.539 174.600 -0.229 0.000 1.037 132 S CA 1.594 59.607 58.200 -0.312 0.000 1.024 132 S CB -1.263 61.076 63.200 -1.435 0.000 0.861 132 S HN 0.456 nan 8.310 nan 0.000 0.456 133 G N 0.502 109.233 108.800 -0.115 0.000 2.440 133 G HA2 -0.214 2.637 3.960 -1.848 0.000 0.218 133 G HA3 -0.214 2.637 3.960 -1.848 0.000 0.218 133 G C 1.116 176.045 174.900 0.049 0.000 1.154 133 G CA 0.875 46.054 45.100 0.132 0.000 0.767 133 G HN 0.469 nan 8.290 nan 0.000 0.552 134 Y N 0.383 120.591 120.300 -0.154 0.000 2.128 134 Y HA -0.019 3.418 4.550 -1.854 0.000 0.284 134 Y C 2.576 178.383 175.900 -0.155 0.000 1.154 134 Y CA 0.521 58.445 58.100 -0.293 0.000 1.149 134 Y CB -1.149 36.918 38.460 -0.655 0.000 0.976 134 Y HN 0.257 nan 8.280 nan 0.000 0.505 135 F N -0.167 119.948 119.950 0.276 0.000 2.146 135 F HA -0.154 3.259 4.527 -1.856 0.000 0.298 135 F C 2.446 178.403 175.800 0.261 0.000 1.096 135 F CA 1.212 59.405 58.000 0.322 0.000 1.275 135 F CB -0.435 38.758 39.000 0.322 0.000 1.008 135 F HN -0.018 nan 8.300 nan 0.000 0.480 136 E N 1.224 121.632 120.200 0.346 0.000 2.065 136 E HA -0.232 3.009 4.350 -1.848 0.000 0.201 136 E C 1.903 178.596 176.600 0.155 0.000 1.016 136 E CA 1.707 58.245 56.400 0.231 0.000 0.818 136 E CB -0.181 29.705 29.700 0.311 0.000 0.749 136 E HN 0.190 nan 8.360 nan 0.000 0.453 137 K N -0.371 120.120 120.400 0.152 0.000 2.283 137 K HA -0.072 3.139 4.320 -1.848 0.000 0.202 137 K C 2.174 178.824 176.600 0.082 0.000 1.048 137 K CA 0.821 57.165 56.287 0.094 0.000 0.948 137 K CB -0.038 32.512 32.500 0.083 0.000 0.742 137 K HN 0.243 nan 8.250 nan 0.000 0.458 138 L N 0.455 121.765 121.223 0.145 0.000 2.127 138 L HA -0.091 3.140 4.340 -1.848 0.000 0.203 138 L C 2.179 179.110 176.870 0.103 0.000 1.080 138 L CA 0.658 55.593 54.840 0.158 0.000 0.768 138 L CB -0.263 41.986 42.059 0.317 0.000 0.924 138 L HN 0.078 nan 8.230 nan 0.000 0.444 139 L N -0.296 120.945 121.223 0.031 0.000 2.127 139 L HA -0.249 2.982 4.340 -1.848 0.000 0.211 139 L C 2.513 179.340 176.870 -0.072 0.000 1.089 139 L CA 1.328 56.069 54.840 -0.164 0.000 0.757 139 L CB -0.475 41.408 42.059 -0.293 0.000 0.899 139 L HN 0.202 nan 8.230 nan 0.000 0.434 140 K N -0.004 120.384 120.400 -0.020 0.000 2.097 140 K HA -0.137 3.074 4.320 -1.848 0.000 0.205 140 K C 1.974 178.566 176.600 -0.014 0.000 1.050 140 K CA 0.918 57.197 56.287 -0.015 0.000 0.938 140 K CB 0.019 32.520 32.500 0.001 0.000 0.718 140 K HN 0.179 nan 8.250 nan 0.000 0.442 141 K N 0.988 121.384 120.400 -0.008 0.000 2.442 141 K HA -0.128 3.083 4.320 -1.848 0.000 0.199 141 K C -0.059 176.534 176.600 -0.012 0.000 1.044 141 K CA 1.068 57.346 56.287 -0.017 0.000 0.941 141 K CB -0.363 32.113 32.500 -0.039 0.000 0.759 141 K HN 0.500 nan 8.250 nan 0.000 0.472 142 N N -3.384 115.310 118.700 -0.010 0.000 2.884 142 N HA 0.028 3.659 4.740 -1.848 0.000 0.211 142 N C -0.540 174.961 175.510 -0.014 0.000 1.442 142 N CA -0.231 52.819 53.050 0.002 0.000 0.757 142 N CB -0.700 37.806 38.487 0.030 0.000 1.461 142 N HN 0.140 nan 8.380 nan 0.000 0.557 143 H N -0.394 118.656 119.070 -0.032 0.000 2.041 143 H HA 0.129 3.576 4.556 -1.848 0.000 0.325 143 H C 0.543 175.867 175.328 -0.006 0.000 0.902 143 H CA 2.045 58.079 56.048 -0.023 0.000 1.073 143 H CB -1.981 27.768 29.762 -0.023 0.000 1.583 143 H HN 1.409 nan 8.280 nan 0.000 0.331 150 K N -0.979 119.104 120.400 -0.527 0.000 2.155 150 K HA 0.944 4.155 4.320 -1.848 0.000 0.237 150 K C 0.522 176.550 176.600 -0.954 0.000 1.040 150 K CA 0.324 56.003 56.287 -1.013 0.000 0.912 150 K CB 0.205 31.742 32.500 -1.605 0.000 1.137 150 K HN 2.018 nan 8.250 nan 0.000 0.498 151 Y N 1.055 120.741 120.300 -1.022 0.000 2.369 151 Y HA 0.633 4.074 4.550 -1.848 0.000 0.337 151 Y C -0.955 174.736 175.900 -0.348 0.000 0.961 151 Y CA -1.389 56.417 58.100 -0.491 0.000 1.186 151 Y CB 0.121 38.475 38.460 -0.176 0.000 1.139 151 Y HN 0.548 nan 8.280 nan 0.000 0.494 152 Y N 1.516 121.840 120.300 0.040 0.000 2.485 152 Y HA 0.599 4.039 4.550 -1.850 0.000 0.345 152 Y C 0.598 176.483 175.900 -0.024 0.000 0.998 152 Y CA -2.155 56.008 58.100 0.105 0.000 1.059 152 Y CB 1.543 40.067 38.460 0.107 0.000 1.234 152 Y HN 0.684 nan 8.280 nan 0.000 0.461 153 F N 0.090 120.200 119.950 0.267 0.000 2.206 153 F HA 0.051 3.474 4.527 -1.841 0.000 0.298 153 F C 0.460 176.316 175.800 0.094 0.000 1.090 153 F CA 1.025 59.088 58.000 0.105 0.000 1.323 153 F CB 0.326 39.348 39.000 0.037 0.000 1.028 153 F HN 0.106 nan 8.300 nan 0.000 0.492 154 V N -0.394 119.694 119.914 0.290 0.000 2.577 154 V HA 0.610 3.621 4.120 -1.848 0.000 0.303 154 V C 0.371 176.550 176.094 0.141 0.000 1.042 154 V CA -0.497 61.919 62.300 0.193 0.000 0.872 154 V CB 0.766 32.682 31.823 0.156 0.000 0.998 154 V HN 0.509 nan 8.190 nan 0.000 0.423 155 G N 5.513 114.395 108.800 0.137 0.000 2.578 155 G HA2 -0.309 2.542 3.960 -1.848 0.000 0.275 155 G HA3 -0.309 2.542 3.960 -1.848 0.000 0.275 155 G C 0.178 175.147 174.900 0.115 0.000 1.271 155 G CA 0.705 45.866 45.100 0.102 0.000 0.941 155 G HN 1.382 nan 8.290 nan 0.000 0.564 156 N N 0.020 118.760 118.700 0.066 0.000 2.275 156 N HA 0.338 3.969 4.740 -1.848 0.000 0.236 156 N C 0.002 175.435 175.510 -0.128 0.000 1.154 156 N CA 0.065 53.191 53.050 0.127 0.000 0.866 156 N CB 0.424 38.982 38.487 0.119 0.000 1.093 156 N HN 0.643 nan 8.380 nan 0.000 0.515 157 N N -0.173 118.244 118.700 -0.471 0.000 2.242 157 N HA 0.322 3.953 4.740 -1.848 0.000 0.292 157 N C -1.564 173.374 175.510 -0.953 0.000 1.125 157 N CA -0.909 51.689 53.050 -0.754 0.000 0.783 157 N CB 2.199 40.521 38.487 -0.274 0.000 1.558 157 N HN 0.047 nan 8.380 nan 0.000 0.472 158 L N 1.896 122.594 121.223 -0.875 0.000 2.578 158 L HA 0.116 3.347 4.340 -1.848 0.000 0.279 158 L C 0.021 176.763 176.870 -0.213 0.000 1.227 158 L CA 0.814 55.428 54.840 -0.376 0.000 0.900 158 L CB 0.056 41.982 42.059 -0.222 0.000 1.144 158 L HN 0.697 nan 8.230 nan 0.000 0.496 159 T N 0.482 114.959 114.554 -0.128 0.000 2.907 159 T HA 0.305 3.545 4.350 -1.848 0.000 0.290 159 T C 0.667 175.278 174.700 -0.149 0.000 1.066 159 T CA -0.037 61.992 62.100 -0.118 0.000 1.012 159 T CB 0.803 69.575 68.868 -0.160 0.000 1.184 159 T HN 0.551 nan 8.240 nan 0.000 0.522 160 Y N 0.114 120.330 120.300 -0.141 0.000 2.403 160 Y HA 0.245 3.683 4.550 -1.853 0.000 0.291 160 Y C 2.421 178.208 175.900 -0.188 0.000 1.143 160 Y CA 0.581 58.556 58.100 -0.209 0.000 1.257 160 Y CB -1.232 37.060 38.460 -0.279 0.000 0.984 160 Y HN 0.696 nan 8.280 nan 0.000 0.550 161 A N 1.202 123.633 122.820 -0.648 0.000 1.940 161 A HA -0.205 3.006 4.320 -1.848 0.000 0.219 161 A C 1.939 179.468 177.584 -0.093 0.000 1.176 161 A CA 1.890 53.705 52.037 -0.369 0.000 0.631 161 A CB -0.774 17.991 19.000 -0.392 0.000 0.814 161 A HN 0.593 nan 8.150 nan 0.000 0.446 162 D N 0.119 120.583 120.400 0.105 0.000 2.117 162 D HA -0.118 3.413 4.640 -1.848 0.000 0.197 162 D C 1.990 178.457 176.300 0.277 0.000 0.987 162 D CA 1.277 55.532 54.000 0.425 0.000 0.829 162 D CB -0.231 40.813 40.800 0.407 0.000 0.961 162 D HN 0.479 nan 8.370 nan 0.000 0.460 163 L N 0.909 122.172 121.223 0.066 0.000 2.056 163 L HA -0.114 3.117 4.340 -1.848 0.000 0.207 163 L C 2.723 179.686 176.870 0.156 0.000 1.078 163 L CA 0.944 55.826 54.840 0.070 0.000 0.749 163 L CB -0.488 41.536 42.059 -0.058 0.000 0.901 163 L HN -0.045 nan 8.230 nan 0.000 0.433 164 A N 0.028 122.888 122.820 0.066 0.000 1.877 164 A HA -0.147 3.064 4.320 -1.848 0.000 0.216 164 A C 2.362 179.970 177.584 0.041 0.000 1.186 164 A CA 1.820 53.910 52.037 0.089 0.000 0.620 164 A CB -0.876 18.220 19.000 0.160 0.000 0.822 164 A HN 0.167 nan 8.150 nan 0.000 0.443 165 V N -0.920 118.977 119.914 -0.028 0.000 2.255 165 V HA -0.294 2.717 4.120 -1.848 0.000 0.247 165 V C 2.286 178.429 176.094 0.081 0.000 1.051 165 V CA 2.308 64.524 62.300 -0.140 0.000 1.018 165 V CB -1.119 30.513 31.823 -0.317 0.000 0.641 165 V HN 0.646 nan 8.190 nan 0.000 0.445 166 F N 2.026 122.044 119.950 0.114 0.000 2.063 166 F HA -0.355 3.064 4.527 -1.847 0.000 0.298 166 F C 2.355 178.179 175.800 0.040 0.000 1.109 166 F CA 2.634 60.690 58.000 0.093 0.000 1.212 166 F CB -0.458 38.565 39.000 0.039 0.000 0.973 166 F HN 0.279 nan 8.300 nan 0.000 0.480 167 N N 0.359 119.011 118.700 -0.081 0.000 2.166 167 N HA -0.200 3.431 4.740 -1.848 0.000 0.186 167 N C 1.763 177.068 175.510 -0.342 0.000 1.019 167 N CA 1.398 54.331 53.050 -0.195 0.000 0.856 167 N CB -0.415 38.102 38.487 0.050 0.000 0.993 167 N HN 0.438 nan 8.380 nan 0.000 0.426 168 L N -0.113 120.886 121.223 -0.373 0.000 1.956 168 L HA -0.169 3.062 4.340 -1.848 0.000 0.216 168 L C 1.638 178.136 176.870 -0.620 0.000 1.073 168 L CA 1.848 56.290 54.840 -0.664 0.000 0.762 168 L CB -1.413 40.340 42.059 -0.510 0.000 0.889 168 L HN 0.223 nan 8.230 nan 0.000 0.433 169 Y N 0.182 120.241 120.300 -0.401 0.000 2.181 169 Y HA -0.253 3.192 4.550 -1.841 0.000 0.288 169 Y C 2.559 178.239 175.900 -0.367 0.000 1.146 169 Y CA 1.952 59.854 58.100 -0.331 0.000 1.164 169 Y CB -0.784 37.537 38.460 -0.232 0.000 0.982 169 Y HN 0.455 nan 8.280 nan 0.000 0.515 170 D N -0.071 120.095 120.400 -0.389 0.000 2.116 170 D HA -0.252 3.279 4.640 -1.848 0.000 0.193 170 D C 1.831 177.979 176.300 -0.254 0.000 0.998 170 D CA 1.853 55.608 54.000 -0.408 0.000 0.836 170 D CB -0.261 40.117 40.800 -0.703 0.000 0.951 170 D HN 0.311 nan 8.370 nan 0.000 0.449 171 D N -0.738 119.501 120.400 -0.268 0.000 2.117 171 D HA -0.097 3.434 4.640 -1.848 0.000 0.198 171 D C 2.154 178.284 176.300 -0.284 0.000 0.982 171 D CA 0.832 54.738 54.000 -0.157 0.000 0.828 171 D CB -0.247 40.533 40.800 -0.034 0.000 0.967 171 D HN 0.371 nan 8.370 nan 0.000 0.464 172 I N 0.346 120.552 120.570 -0.607 0.000 2.226 172 I HA -0.201 2.859 4.170 -1.848 0.000 0.245 172 I C 2.109 178.053 176.117 -0.287 0.000 1.100 172 I CA 1.142 61.954 61.300 -0.813 0.000 1.374 172 I CB -0.242 37.319 38.000 -0.731 0.000 1.057 172 I HN 0.051 nan 8.210 nan 0.000 0.413 173 E N -0.020 120.078 120.200 -0.169 0.000 2.401 173 E HA -0.192 3.049 4.350 -1.848 0.000 0.199 173 E C 2.022 178.596 176.600 -0.043 0.000 1.023 173 E CA 1.566 57.935 56.400 -0.050 0.000 0.859 173 E CB -0.029 29.654 29.700 -0.029 0.000 0.780 173 E HN 0.616 nan 8.360 nan 0.000 0.523 174 T N -1.583 112.928 114.554 -0.071 0.000 2.978 174 T HA 0.017 3.258 4.350 -1.848 0.000 0.262 174 T C 1.768 176.422 174.700 -0.077 0.000 1.063 174 T CA 0.406 62.479 62.100 -0.045 0.000 1.140 174 T CB 0.166 69.021 68.868 -0.021 0.000 0.886 174 T HN -0.083 nan 8.240 nan 0.000 0.470 175 K N -0.147 120.167 120.400 -0.144 0.000 2.098 175 K HA 0.209 3.420 4.320 -1.848 0.000 0.203 175 K C -0.053 176.285 176.600 -0.437 0.000 1.051 175 K CA 0.708 56.746 56.287 -0.414 0.000 0.957 175 K CB 0.199 32.275 32.500 -0.706 0.000 0.738 175 K HN 0.500 nan 8.250 nan 0.000 0.447 176 Y N -0.201 120.155 120.300 0.094 0.000 2.638 176 Y HA 0.297 3.735 4.550 -1.854 0.000 0.339 176 Y C -2.360 173.582 175.900 0.069 0.000 1.084 176 Y CA -2.912 55.246 58.100 0.097 0.000 1.068 176 Y CB 1.272 39.825 38.460 0.155 0.000 1.294 176 Y HN -0.097 nan 8.280 nan 0.000 0.480 177 P HA 0.105 nan 4.420 nan 0.000 0.275 177 P C -0.796 176.586 177.300 0.135 0.000 1.227 177 P CA -0.361 62.833 63.100 0.156 0.000 0.781 177 P CB 0.747 32.527 31.700 0.133 0.000 0.906 178 S N 1.435 117.197 115.700 0.103 0.000 2.643 178 S HA 0.056 3.417 4.470 -1.848 0.000 0.329 178 S C 0.680 175.345 174.600 0.108 0.000 1.193 178 S CA 0.173 58.432 58.200 0.097 0.000 1.293 178 S CB -1.092 62.153 63.200 0.074 0.000 1.205 178 S HN 0.445 nan 8.310 nan 0.000 0.550 179 S N 2.925 118.706 115.700 0.135 0.000 2.562 179 S HA 0.327 3.688 4.470 -1.848 0.000 0.246 179 S C 0.477 175.195 174.600 0.197 0.000 1.056 179 S CA -0.526 57.764 58.200 0.151 0.000 1.042 179 S CB -0.161 63.130 63.200 0.152 0.000 0.822 179 S HN 0.602 nan 8.310 nan 0.000 0.465 180 L N 0.907 122.231 121.223 0.169 0.000 2.857 180 L HA 0.297 3.528 4.340 -1.848 0.000 0.249 180 L C 1.705 178.697 176.870 0.203 0.000 1.172 180 L CA -0.229 54.737 54.840 0.209 0.000 0.980 180 L CB 0.122 42.218 42.059 0.062 0.000 1.299 180 L HN 0.259 nan 8.230 nan 0.000 0.535 181 K N 0.041 120.523 120.400 0.138 0.000 2.044 181 K HA -0.135 3.076 4.320 -1.848 0.000 0.210 181 K C 0.923 177.519 176.600 -0.006 0.000 1.049 181 K CA 1.304 57.626 56.287 0.058 0.000 0.927 181 K CB -0.283 32.236 32.500 0.031 0.000 0.713 181 K HN 0.283 nan 8.250 nan 0.000 0.443 182 N N 0.327 118.979 118.700 -0.080 0.000 2.515 182 N HA -0.001 3.630 4.740 -1.848 0.000 0.191 182 N C -0.527 174.549 175.510 -0.723 0.000 1.182 182 N CA 0.628 53.434 53.050 -0.406 0.000 0.879 182 N CB 0.104 38.265 38.487 -0.544 0.000 0.984 182 N HN 0.125 nan 8.380 nan 0.000 0.453 183 F N 0.108 120.046 119.950 -0.019 0.000 2.622 183 F HA 0.326 3.747 4.527 -1.843 0.000 0.338 183 F C -1.643 174.138 175.800 -0.031 0.000 1.334 183 F CA -1.778 56.208 58.000 -0.024 0.000 1.179 183 F CB 1.776 40.759 39.000 -0.029 0.000 1.471 183 F HN -0.150 nan 8.300 nan 0.000 0.576 184 P HA -0.134 nan 4.420 nan 0.000 0.217 184 P C 1.690 179.008 177.300 0.031 0.000 1.150 184 P CA 1.353 64.470 63.100 0.028 0.000 0.832 184 P CB 0.628 32.322 31.700 -0.010 0.000 0.787 185 L N -1.304 119.937 121.223 0.030 0.000 2.027 185 L HA -0.137 3.094 4.340 -1.848 0.000 0.206 185 L C 2.652 179.531 176.870 0.014 0.000 1.074 185 L CA 0.867 55.707 54.840 0.001 0.000 0.745 185 L CB -1.207 40.839 42.059 -0.022 0.000 0.898 185 L HN -0.048 nan 8.230 nan 0.000 0.433 186 L N 0.485 121.729 121.223 0.036 0.000 2.012 186 L HA -0.255 2.976 4.340 -1.848 0.000 0.210 186 L C 2.593 179.478 176.870 0.025 0.000 1.073 186 L CA 1.869 56.710 54.840 0.002 0.000 0.748 186 L CB -0.676 41.356 42.059 -0.045 0.000 0.891 186 L HN 0.160 nan 8.230 nan 0.000 0.431 187 K N -0.977 119.444 120.400 0.034 0.000 2.032 187 K HA -0.198 3.013 4.320 -1.848 0.000 0.209 187 K C 1.994 178.633 176.600 0.066 0.000 1.048 187 K CA 1.488 57.800 56.287 0.041 0.000 0.927 187 K CB -0.267 32.265 32.500 0.053 0.000 0.712 187 K HN 0.432 nan 8.250 nan 0.000 0.441 188 A N 1.333 124.187 122.820 0.057 0.000 1.883 188 A HA -0.248 2.963 4.320 -1.848 0.000 0.217 188 A C 2.200 179.845 177.584 0.102 0.000 1.186 188 A CA 1.852 53.921 52.037 0.053 0.000 0.624 188 A CB -1.097 17.906 19.000 0.005 0.000 0.822 188 A HN 0.608 nan 8.150 nan 0.000 0.444 189 H N 0.374 119.450 119.070 0.011 0.000 2.319 189 H HA -0.132 3.315 4.556 -1.848 0.000 0.299 189 H C 1.650 177.054 175.328 0.127 0.000 1.092 189 H CA 2.038 58.117 56.048 0.052 0.000 1.302 189 H CB -0.173 29.542 29.762 -0.078 0.000 1.373 189 H HN 0.405 nan 8.280 nan 0.000 0.497 190 N N 0.757 119.596 118.700 0.232 0.000 2.244 190 N HA -0.098 3.533 4.740 -1.848 0.000 0.183 190 N C 1.949 177.583 175.510 0.207 0.000 1.016 190 N CA 1.030 54.248 53.050 0.279 0.000 0.866 190 N CB -0.202 38.435 38.487 0.251 0.000 0.980 190 N HN 0.604 nan 8.380 nan 0.000 0.430 191 E N -0.276 120.001 120.200 0.128 0.000 2.076 191 E HA -0.078 3.163 4.350 -1.848 0.000 0.190 191 E C 1.500 178.126 176.600 0.044 0.000 0.979 191 E CA 0.301 56.758 56.400 0.095 0.000 0.807 191 E CB -0.181 29.572 29.700 0.088 0.000 0.761 191 E HN 0.256 nan 8.360 nan 0.000 0.454 192 F N 2.476 122.365 119.950 -0.101 0.000 2.065 192 F HA -0.250 3.168 4.527 -1.849 0.000 0.298 192 F C 2.093 177.787 175.800 -0.177 0.000 1.112 192 F CA 1.749 59.662 58.000 -0.146 0.000 1.212 192 F CB -0.561 38.314 39.000 -0.208 0.000 0.975 192 F HN 0.054 nan 8.300 nan 0.000 0.476 193 I N 0.503 120.664 120.570 -0.681 0.000 2.439 193 I HA -0.053 3.008 4.170 -1.848 0.000 0.251 193 I C 2.380 178.082 176.117 -0.693 0.000 1.139 193 I CA 1.725 62.490 61.300 -0.891 0.000 1.438 193 I CB -1.255 36.273 38.000 -0.785 0.000 1.085 193 I HN 0.238 nan 8.210 nan 0.000 0.427 194 S N 1.153 116.555 115.700 -0.496 0.000 2.419 194 S HA -0.190 3.171 4.470 -1.848 0.000 0.235 194 S C 1.460 175.937 174.600 -0.205 0.000 1.019 194 S CA 1.790 59.779 58.200 -0.351 0.000 0.982 194 S CB -1.349 61.903 63.200 0.088 0.000 0.789 194 S HN 0.743 nan 8.310 nan 0.000 0.490 195 N N 0.548 119.142 118.700 -0.177 0.000 2.230 195 N HA 0.369 4.000 4.740 -1.848 0.000 0.202 195 N C -0.742 174.704 175.510 -0.107 0.000 1.119 195 N CA -0.234 52.761 53.050 -0.091 0.000 0.851 195 N CB 0.143 38.620 38.487 -0.017 0.000 0.990 195 N HN 0.353 nan 8.380 nan 0.000 0.497 196 L N 1.441 122.538 121.223 -0.211 0.000 2.499 196 L HA 0.081 3.312 4.340 -1.848 0.000 0.273 196 L C -1.182 175.645 176.870 -0.071 0.000 1.195 196 L CA -1.303 53.448 54.840 -0.147 0.000 0.882 196 L CB 0.476 42.414 42.059 -0.202 0.000 1.133 196 L HN -0.089 nan 8.230 nan 0.000 0.483 197 P HA -0.201 nan 4.420 nan 0.000 0.215 197 P C 0.889 178.181 177.300 -0.013 0.000 1.163 197 P CA 1.644 64.734 63.100 -0.017 0.000 0.894 197 P CB 0.078 31.770 31.700 -0.013 0.000 0.791 198 N N -0.813 117.875 118.700 -0.021 0.000 2.166 198 N HA -0.163 3.468 4.740 -1.848 0.000 0.186 198 N C 1.743 177.272 175.510 0.032 0.000 1.019 198 N CA 0.966 54.010 53.050 -0.010 0.000 0.856 198 N CB -0.476 37.971 38.487 -0.067 0.000 0.993 198 N HN 0.175 nan 8.380 nan 0.000 0.426 199 I N 0.407 120.981 120.570 0.007 0.000 2.233 199 I HA -0.157 2.904 4.170 -1.848 0.000 0.243 199 I C 2.090 178.236 176.117 0.048 0.000 1.093 199 I CA 1.487 62.789 61.300 0.004 0.000 1.380 199 I CB -0.295 37.607 38.000 -0.164 0.000 1.067 199 I HN -0.091 nan 8.210 nan 0.000 0.413 200 K N 0.950 121.344 120.400 -0.011 0.000 2.113 200 K HA -0.252 2.959 4.320 -1.848 0.000 0.208 200 K C 1.803 178.427 176.600 0.040 0.000 1.047 200 K CA 2.393 58.686 56.287 0.010 0.000 0.928 200 K CB -0.427 32.066 32.500 -0.012 0.000 0.716 200 K HN 0.627 nan 8.250 nan 0.000 0.446 201 N N -0.930 117.799 118.700 0.049 0.000 2.331 201 N HA -0.151 3.479 4.740 -1.848 0.000 0.180 201 N C 1.655 177.214 175.510 0.083 0.000 1.019 201 N CA 0.684 53.764 53.050 0.050 0.000 0.881 201 N CB -0.108 38.402 38.487 0.040 0.000 0.972 201 N HN 0.247 nan 8.380 nan 0.000 0.435 202 Y N 1.895 122.204 120.300 0.014 0.000 2.184 202 Y HA -0.114 3.327 4.550 -1.850 0.000 0.290 202 Y C 2.039 177.966 175.900 0.046 0.000 1.129 202 Y CA 1.114 59.235 58.100 0.036 0.000 1.144 202 Y CB -0.060 38.432 38.460 0.054 0.000 0.995 202 Y HN -0.079 nan 8.280 nan 0.000 0.513 203 I N 0.802 121.401 120.570 0.048 0.000 2.091 203 I HA -0.355 2.706 4.170 -1.848 0.000 0.239 203 I C 2.543 178.605 176.117 -0.092 0.000 1.061 203 I CA 2.460 63.752 61.300 -0.014 0.000 1.317 203 I CB -1.962 36.109 38.000 0.119 0.000 1.031 203 I HN 0.452 nan 8.210 nan 0.000 0.401 204 T N -1.093 113.434 114.554 -0.044 0.000 2.867 204 T HA -0.090 3.151 4.350 -1.848 0.000 0.268 204 T C 1.609 176.262 174.700 -0.079 0.000 1.057 204 T CA 1.079 63.153 62.100 -0.044 0.000 1.136 204 T CB -0.486 68.373 68.868 -0.014 0.000 0.874 204 T HN 0.167 nan 8.240 nan 0.000 0.466 205 N N 1.025 119.656 118.700 -0.114 0.000 2.453 205 N HA 0.073 3.704 4.740 -1.848 0.000 0.183 205 N C 1.067 176.456 175.510 -0.202 0.000 1.041 205 N CA 0.349 53.317 53.050 -0.137 0.000 0.900 205 N CB -0.388 38.031 38.487 -0.113 0.000 0.961 205 N HN 0.564 nan 8.380 nan 0.000 0.443 206 R N 0.000 120.326 120.500 -0.290 0.000 2.786 206 R HA 0.000 3.231 4.340 -1.848 0.000 0.208 206 R CA 0.000 55.928 56.100 -0.287 0.000 0.921 206 R CB 0.000 30.085 30.300 -0.359 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535