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 3gtp_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.014 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 Q N -0.762 119.049 119.800 0.018 0.000 2.903 3 Q HA 0.025 4.365 4.340 -0.000 0.000 0.285 3 Q C -1.691 174.324 176.000 0.025 0.000 0.883 3 Q CA -0.166 55.649 55.803 0.019 0.000 0.903 3 Q CB -0.648 28.099 28.738 0.016 0.000 1.679 3 Q HN -0.093 nan 8.270 nan 0.000 0.585 4 E N 0.091 120.307 120.200 0.025 0.000 2.394 4 E HA 0.208 4.558 4.350 -0.000 0.000 0.191 4 E C 0.326 176.947 176.600 0.034 0.000 1.044 4 E CA 0.156 56.574 56.400 0.030 0.000 0.939 4 E CB 0.093 29.809 29.700 0.027 0.000 1.089 4 E HN 0.447 nan 8.360 nan 0.000 0.456 5 N N 0.310 119.029 118.700 0.032 0.000 2.395 5 N HA -0.091 4.649 4.740 -0.000 0.000 0.175 5 N C 1.429 176.966 175.510 0.045 0.000 1.029 5 N CA 0.584 53.655 53.050 0.035 0.000 0.897 5 N CB 0.371 38.873 38.487 0.026 0.000 0.991 5 N HN 0.079 nan 8.380 nan 0.000 0.441 6 E N 0.829 121.056 120.200 0.045 0.000 2.072 6 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 6 E C 1.563 178.210 176.600 0.078 0.000 0.982 6 E CA 0.577 57.010 56.400 0.055 0.000 0.803 6 E CB 0.068 29.794 29.700 0.044 0.000 0.755 6 E HN 0.295 nan 8.360 nan 0.000 0.453 7 R N 0.762 121.303 120.500 0.069 0.000 2.189 7 R HA -0.034 4.305 4.340 -0.000 0.000 0.223 7 R C 1.987 178.338 176.300 0.084 0.000 1.092 7 R CA 0.452 56.599 56.100 0.078 0.000 0.989 7 R CB -0.201 30.134 30.300 0.059 0.000 0.876 7 R HN 0.148 nan 8.270 nan 0.000 0.457 8 N N 1.131 119.877 118.700 0.078 0.000 2.270 8 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 8 N C 1.661 177.241 175.510 0.118 0.000 1.016 8 N CA 0.880 53.980 53.050 0.083 0.000 0.870 8 N CB 0.124 38.651 38.487 0.067 0.000 0.979 8 N HN 0.098 nan 8.380 nan 0.000 0.431 9 I N 0.369 121.017 120.570 0.130 0.000 2.162 9 I HA -0.165 4.005 4.170 -0.000 0.000 0.238 9 I C 2.512 178.779 176.117 0.251 0.000 1.076 9 I CA 0.891 62.305 61.300 0.189 0.000 1.353 9 I CB -0.617 37.472 38.000 0.148 0.000 1.063 9 I HN 0.033 nan 8.210 nan 0.000 0.408 10 S N 0.085 115.921 115.700 0.227 0.000 2.387 10 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 10 S C 2.289 177.035 174.600 0.243 0.000 1.035 10 S CA 1.522 59.904 58.200 0.304 0.000 1.014 10 S CB -0.259 63.084 63.200 0.238 0.000 0.836 10 S HN 0.311 nan 8.310 nan 0.000 0.466 11 R N -0.147 120.444 120.500 0.153 0.000 2.062 11 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 11 R C 2.279 178.641 176.300 0.102 0.000 1.128 11 R CA 1.375 57.529 56.100 0.091 0.000 0.960 11 R CB -0.619 29.721 30.300 0.067 0.000 0.855 11 R HN 0.401 nan 8.270 nan 0.000 0.432 12 L N 0.486 121.800 121.223 0.151 0.000 2.353 12 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 12 L C 1.707 178.660 176.870 0.140 0.000 1.133 12 L CA 1.361 56.310 54.840 0.181 0.000 0.798 12 L CB -0.352 41.843 42.059 0.227 0.000 0.922 12 L HN 0.284 nan 8.230 nan 0.000 0.445 13 W N 0.571 121.801 121.300 -0.118 0.000 2.441 13 W HA -0.063 4.597 4.660 -0.000 0.000 0.302 13 W C 2.391 178.798 176.519 -0.186 0.000 1.191 13 W CA 1.228 58.333 57.345 -0.399 0.000 1.327 13 W CB -0.346 28.950 29.460 -0.274 0.000 1.128 13 W HN -0.004 nan 8.180 nan 0.000 0.522 14 R N 0.334 120.664 120.500 -0.284 0.000 2.237 14 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 14 R C 2.236 178.441 176.300 -0.159 0.000 1.080 14 R CA 1.039 56.902 56.100 -0.395 0.000 0.995 14 R CB -0.638 29.473 30.300 -0.315 0.000 0.875 14 R HN 0.226 nan 8.270 nan 0.000 0.462 15 A N 0.934 123.741 122.820 -0.021 0.000 1.929 15 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 15 A C 1.764 179.457 177.584 0.183 0.000 1.176 15 A CA 0.728 52.810 52.037 0.074 0.000 0.628 15 A CB -0.400 18.681 19.000 0.136 0.000 0.816 15 A HN 0.261 nan 8.150 nan 0.000 0.444 16 F N 0.528 120.489 119.950 0.019 0.000 1.990 16 F HA -0.134 4.393 4.527 -0.000 0.000 0.294 16 F C 2.313 178.124 175.800 0.018 0.000 1.177 16 F CA 2.050 60.076 58.000 0.043 0.000 1.167 16 F CB -0.764 38.131 39.000 -0.174 0.000 0.971 16 F HN 0.249 nan 8.300 nan 0.000 0.483 17 R N -0.367 120.114 120.500 -0.032 0.000 2.265 17 R HA -0.309 4.031 4.340 -0.000 0.000 0.256 17 R C 1.962 178.177 176.300 -0.143 0.000 1.120 17 R CA 3.034 59.051 56.100 -0.138 0.000 0.956 17 R CB -1.226 28.953 30.300 -0.201 0.000 0.925 17 R HN 0.448 nan 8.270 nan 0.000 0.448 18 T N 0.112 114.602 114.554 -0.106 0.000 2.833 18 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 18 T C 1.770 176.448 174.700 -0.037 0.000 1.054 18 T CA 1.326 63.381 62.100 -0.075 0.000 1.135 18 T CB -0.056 68.768 68.868 -0.073 0.000 0.869 18 T HN 0.141 nan 8.240 nan 0.000 0.466 19 V N 1.472 121.358 119.914 -0.046 0.000 2.427 19 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 19 V C 2.540 178.594 176.094 -0.068 0.000 1.051 19 V CA 1.244 63.522 62.300 -0.037 0.000 1.048 19 V CB -0.429 31.406 31.823 0.019 0.000 0.666 19 V HN 0.379 nan 8.190 nan 0.000 0.456 20 K N 0.552 120.867 120.400 -0.141 0.000 1.978 20 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 20 K C 2.113 178.683 176.600 -0.051 0.000 1.049 20 K CA 1.797 58.016 56.287 -0.114 0.000 0.939 20 K CB -0.578 31.798 32.500 -0.208 0.000 0.721 20 K HN 0.501 nan 8.250 nan 0.000 0.441 21 E N 0.794 120.969 120.200 -0.041 0.000 2.147 21 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 21 E C 1.986 178.607 176.600 0.034 0.000 1.005 21 E CA 1.690 58.100 56.400 0.016 0.000 0.810 21 E CB -0.151 29.564 29.700 0.024 0.000 0.736 21 E HN 0.284 nan 8.360 nan 0.000 0.460 22 M N 0.141 119.723 119.600 -0.031 0.000 2.077 22 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 22 M C 2.133 178.316 176.300 -0.195 0.000 1.070 22 M CA 1.448 56.579 55.300 -0.283 0.000 1.125 22 M CB -0.007 32.355 32.600 -0.396 0.000 1.339 22 M HN 0.011 nan 8.290 nan 0.000 0.409 23 V N 2.275 122.155 119.914 -0.057 0.000 2.252 23 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 23 V C 2.484 178.661 176.094 0.139 0.000 1.056 23 V CA 2.599 64.952 62.300 0.089 0.000 1.022 23 V CB -1.354 30.543 31.823 0.123 0.000 0.641 23 V HN 0.655 nan 8.190 nan 0.000 0.445 24 K N -0.110 120.338 120.400 0.080 0.000 2.147 24 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 24 K C 1.544 178.160 176.600 0.027 0.000 1.049 24 K CA 2.081 58.411 56.287 0.071 0.000 0.936 24 K CB -0.456 32.057 32.500 0.022 0.000 0.722 24 K HN 0.352 nan 8.250 nan 0.000 0.446 25 D N 0.921 121.324 120.400 0.004 0.000 2.269 25 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 25 D C 1.853 178.119 176.300 -0.055 0.000 0.963 25 D CA 0.540 54.551 54.000 0.019 0.000 0.864 25 D CB 0.066 40.932 40.800 0.111 0.000 0.936 25 D HN 0.239 nan 8.370 nan 0.000 0.505 26 R N -0.398 120.005 120.500 -0.161 0.000 2.189 26 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 26 R C 1.328 177.368 176.300 -0.433 0.000 1.074 26 R CA 1.016 56.931 56.100 -0.308 0.000 0.991 26 R CB 0.257 30.335 30.300 -0.370 0.000 0.883 26 R HN 0.238 nan 8.270 nan 0.000 0.457 27 G N -0.905 107.701 108.800 -0.323 0.000 2.198 27 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.156 27 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.156 27 G C -0.087 174.731 174.900 -0.137 0.000 1.012 27 G CA -0.584 44.402 45.100 -0.190 0.000 0.692 27 G HN 0.249 nan 8.290 nan 0.000 0.492 28 Y N -1.015 119.345 120.300 0.099 0.000 2.436 28 Y HA 0.733 5.283 4.550 -0.000 0.000 0.336 28 Y C 0.272 176.293 175.900 0.201 0.000 1.318 28 Y CA -1.276 56.908 58.100 0.140 0.000 1.493 28 Y CB 0.700 39.218 38.460 0.097 0.000 1.547 28 Y HN 0.058 nan 8.280 nan 0.000 0.549 29 F N 1.409 121.508 119.950 0.249 0.000 2.444 29 F HA 0.671 5.198 4.527 -0.000 0.000 0.342 29 F C -1.377 174.486 175.800 0.106 0.000 1.121 29 F CA -1.053 57.033 58.000 0.143 0.000 0.997 29 F CB 0.597 39.671 39.000 0.124 0.000 1.130 29 F HN 0.173 nan 8.300 nan 0.000 0.454 30 I N 3.791 124.055 120.570 -0.511 0.000 2.741 30 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 30 I C -0.291 175.561 176.117 -0.441 0.000 1.482 30 I CA -0.668 60.397 61.300 -0.393 0.000 1.050 30 I CB 2.187 40.098 38.000 -0.147 0.000 1.388 30 I HN 0.641 nan 8.210 nan 0.000 0.428 31 T N 0.674 115.014 114.554 -0.356 0.000 2.734 31 T HA 0.119 4.469 4.350 -0.000 0.000 0.314 31 T C 0.701 175.325 174.700 -0.128 0.000 1.057 31 T CA 0.193 62.159 62.100 -0.224 0.000 1.047 31 T CB 1.061 69.856 68.868 -0.122 0.000 0.991 31 T HN 0.740 nan 8.240 nan 0.000 0.540 32 Q N -0.319 119.435 119.800 -0.078 0.000 2.331 32 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 32 Q C 2.176 178.170 176.000 -0.009 0.000 0.944 32 Q CA 1.037 56.819 55.803 -0.035 0.000 0.892 32 Q CB -0.150 28.576 28.738 -0.019 0.000 0.983 32 Q HN 0.819 nan 8.270 nan 0.000 0.482 33 E N 0.293 120.485 120.200 -0.013 0.000 2.118 33 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 33 E C 1.492 178.107 176.600 0.026 0.000 0.992 33 E CA 1.303 57.709 56.400 0.009 0.000 0.804 33 E CB 0.106 29.809 29.700 0.005 0.000 0.741 33 E HN 0.502 nan 8.360 nan 0.000 0.458 34 E N -0.135 120.068 120.200 0.004 0.000 2.208 34 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 34 E C 1.960 178.599 176.600 0.065 0.000 0.988 34 E CA 0.452 56.864 56.400 0.021 0.000 0.828 34 E CB 0.405 30.078 29.700 -0.044 0.000 0.763 34 E HN 0.019 nan 8.360 nan 0.000 0.478 35 V N 0.876 120.812 119.914 0.036 0.000 2.278 35 V HA -0.137 3.983 4.120 -0.000 0.000 0.238 35 V C 1.157 177.327 176.094 0.127 0.000 1.039 35 V CA 1.317 63.646 62.300 0.049 0.000 1.017 35 V CB -0.308 31.519 31.823 0.007 0.000 0.657 35 V HN 0.158 nan 8.190 nan 0.000 0.462 36 E N 1.026 121.289 120.200 0.105 0.000 3.079 36 E HA -0.008 4.341 4.350 -0.000 0.000 0.267 36 E C -0.021 176.692 176.600 0.189 0.000 1.509 36 E CA -0.198 56.286 56.400 0.140 0.000 1.630 36 E CB -0.481 29.272 29.700 0.089 0.000 1.373 36 E HN 0.307 nan 8.360 nan 0.000 0.439 37 L N 1.615 122.995 121.223 0.261 0.000 2.363 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 37 L C -2.331 174.712 176.870 0.289 0.000 1.106 37 L CA -1.750 53.242 54.840 0.252 0.000 0.859 37 L CB 0.295 42.537 42.059 0.306 0.000 1.223 37 L HN -0.086 nan 8.230 nan 0.000 0.446 38 P HA -0.113 nan 4.420 nan 0.000 0.271 38 P C 0.595 177.651 177.300 -0.408 0.000 1.233 38 P CA -0.281 62.843 63.100 0.041 0.000 0.795 38 P CB 0.542 32.251 31.700 0.015 0.000 0.936 39 L N 1.365 122.105 121.223 -0.805 0.000 2.046 39 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 39 L C 1.956 178.541 176.870 -0.476 0.000 1.077 39 L CA 1.909 56.068 54.840 -1.134 0.000 0.747 39 L CB -1.234 40.292 42.059 -0.888 0.000 0.896 39 L HN 0.293 nan 8.230 nan 0.000 0.432 40 E N 0.017 120.053 120.200 -0.273 0.000 2.086 40 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 40 E C 1.898 178.408 176.600 -0.149 0.000 1.012 40 E CA 1.771 58.074 56.400 -0.162 0.000 0.812 40 E CB -0.331 29.306 29.700 -0.104 0.000 0.743 40 E HN 0.613 nan 8.360 nan 0.000 0.453 41 D N -0.329 119.989 120.400 -0.137 0.000 2.149 41 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 41 D C 1.786 178.025 176.300 -0.103 0.000 0.972 41 D CA 0.428 54.368 54.000 -0.100 0.000 0.835 41 D CB -0.345 40.426 40.800 -0.049 0.000 0.966 41 D HN 0.102 nan 8.370 nan 0.000 0.476 42 F N 2.007 121.790 119.950 -0.279 0.000 2.171 42 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 42 F C 2.046 177.730 175.800 -0.194 0.000 1.090 42 F CA 1.169 59.019 58.000 -0.251 0.000 1.293 42 F CB 0.043 38.805 39.000 -0.397 0.000 1.013 42 F HN -0.239 nan 8.300 nan 0.000 0.486 43 K N -0.213 120.032 120.400 -0.258 0.000 2.365 43 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 43 K C 1.748 178.199 176.600 -0.249 0.000 1.045 43 K CA 0.844 56.971 56.287 -0.267 0.000 0.962 43 K CB -0.101 32.309 32.500 -0.149 0.000 0.759 43 K HN 0.361 nan 8.250 nan 0.000 0.469 44 A N -0.020 122.660 122.820 -0.233 0.000 2.085 44 A HA 0.063 4.383 4.320 -0.000 0.000 0.208 44 A C 1.792 179.231 177.584 -0.242 0.000 1.191 44 A CA 0.260 52.179 52.037 -0.195 0.000 0.799 44 A CB 0.135 19.049 19.000 -0.144 0.000 0.877 44 A HN 0.096 nan 8.150 nan 0.000 0.473 45 K N -1.785 118.420 120.400 -0.324 0.000 2.067 45 K HA 0.070 4.389 4.320 -0.000 0.000 0.203 45 K C 1.367 177.612 176.600 -0.592 0.000 1.048 45 K CA 1.374 57.388 56.287 -0.454 0.000 0.954 45 K CB -0.103 32.097 32.500 -0.499 0.000 0.737 45 K HN 0.580 nan 8.250 nan 0.000 0.444 46 Y N -0.645 119.352 120.300 -0.505 0.000 2.559 46 Y HA 0.129 4.678 4.550 -0.000 0.000 0.279 46 Y C 1.073 176.721 175.900 -0.420 0.000 1.117 46 Y CA -0.794 56.988 58.100 -0.530 0.000 1.263 46 Y CB 0.544 38.497 38.460 -0.845 0.000 1.230 46 Y HN -0.047 nan 8.280 nan 0.000 0.528 47 C N 2.214 121.333 119.300 -0.302 0.000 2.746 47 C HA -0.026 4.433 4.460 -0.000 0.000 0.403 47 C C 0.917 175.835 174.990 -0.119 0.000 1.270 47 C CA -0.259 58.643 59.018 -0.194 0.000 1.978 47 C CB -0.509 27.120 27.740 -0.185 0.000 2.724 47 C HN 0.580 nan 8.230 nan 0.000 0.678 48 D N 0.301 120.655 120.400 -0.077 0.000 2.507 48 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 48 D C 1.307 177.578 176.300 -0.048 0.000 1.219 48 D CA 0.081 54.051 54.000 -0.051 0.000 1.085 48 D CB 0.163 40.946 40.800 -0.028 0.000 1.134 48 D HN 0.377 nan 8.370 nan 0.000 0.583 49 S N -1.155 114.525 115.700 -0.034 0.000 2.380 49 S HA -0.327 4.142 4.470 -0.000 0.000 0.229 49 S C 1.848 176.430 174.600 -0.030 0.000 1.050 49 S CA 2.331 60.514 58.200 -0.030 0.000 1.100 49 S CB -0.579 62.609 63.200 -0.019 0.000 0.984 49 S HN 0.565 nan 8.310 nan 0.000 0.434 50 M N 0.193 119.778 119.600 -0.025 0.000 2.073 50 M HA 0.205 4.685 4.480 -0.000 0.000 0.259 50 M C 1.331 177.615 176.300 -0.027 0.000 1.079 50 M CA 2.354 57.642 55.300 -0.021 0.000 1.131 50 M CB -0.284 32.308 32.600 -0.013 0.000 1.316 50 M HN 0.464 nan 8.290 nan 0.000 0.415 51 G N 0.026 108.808 108.800 -0.030 0.000 3.136 51 G HA2 0.038 3.998 3.960 -0.000 0.000 0.221 51 G HA3 0.038 3.998 3.960 -0.000 0.000 0.221 51 G C -0.087 174.798 174.900 -0.025 0.000 0.961 51 G CA -0.439 44.641 45.100 -0.034 0.000 0.983 51 G HN 0.425 nan 8.290 nan 0.000 0.648 52 R N -0.008 120.479 120.500 -0.023 0.000 2.719 52 R HA 0.686 5.026 4.340 -0.000 0.000 0.233 52 R C -2.628 173.659 176.300 -0.022 0.000 1.257 52 R CA -1.806 54.289 56.100 -0.009 0.000 1.109 52 R CB 1.188 31.489 30.300 0.001 0.000 1.447 52 R HN 0.052 nan 8.270 nan 0.000 0.537 53 P HA 0.158 nan 4.420 nan 0.000 0.284 53 P C -1.595 175.697 177.300 -0.013 0.000 1.459 53 P CA -0.699 62.392 63.100 -0.016 0.000 0.982 53 P CB 1.416 33.142 31.700 0.042 0.000 1.184 54 Q N 2.970 122.749 119.800 -0.035 0.000 2.431 54 Q HA 0.115 4.455 4.340 -0.000 0.000 0.234 54 Q C 1.207 177.188 176.000 -0.032 0.000 1.203 54 Q CA 0.263 56.059 55.803 -0.013 0.000 0.902 54 Q CB 0.058 28.794 28.738 -0.003 0.000 1.455 54 Q HN 0.246 nan 8.270 nan 0.000 0.515 55 R N 2.087 122.585 120.500 -0.003 0.000 2.062 55 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 55 R C 1.477 177.773 176.300 -0.008 0.000 1.136 55 R CA 1.181 57.282 56.100 0.001 0.000 0.948 55 R CB -0.007 30.369 30.300 0.126 0.000 0.845 55 R HN 0.451 nan 8.270 nan 0.000 0.430 56 K N 0.531 120.954 120.400 0.039 0.000 2.228 56 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 56 K C 1.961 178.585 176.600 0.041 0.000 1.045 56 K CA 1.314 57.629 56.287 0.046 0.000 0.931 56 K CB -0.095 32.441 32.500 0.060 0.000 0.727 56 K HN 0.159 nan 8.250 nan 0.000 0.458 57 M N 0.042 119.661 119.600 0.031 0.000 2.476 57 M HA -0.078 4.401 4.480 -0.000 0.000 0.262 57 M C 1.686 178.053 176.300 0.112 0.000 1.079 57 M CA 1.056 56.415 55.300 0.099 0.000 1.104 57 M CB 0.188 32.865 32.600 0.128 0.000 1.409 57 M HN 0.134 nan 8.290 nan 0.000 0.467 58 M N -1.252 118.225 119.600 -0.205 0.000 2.288 58 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 58 M C 0.726 176.990 176.300 -0.060 0.000 1.072 58 M CA 0.372 55.366 55.300 -0.511 0.000 1.132 58 M CB -0.265 31.698 32.600 -1.062 0.000 1.386 58 M HN -0.033 nan 8.290 nan 0.000 0.432 59 S N 2.859 118.506 115.700 -0.087 0.000 2.986 59 S HA -0.026 4.444 4.470 -0.000 0.000 0.334 59 S C -0.059 174.422 174.600 -0.198 0.000 0.946 59 S CA 0.213 58.268 58.200 -0.242 0.000 1.968 59 S CB -1.467 61.634 63.200 -0.164 0.000 1.320 59 S HN 0.282 nan 8.310 nan 0.000 0.662 60 F N 0.901 120.729 119.950 -0.204 0.000 2.450 60 F HA 0.818 5.344 4.527 -0.000 0.000 0.361 60 F C -0.081 175.636 175.800 -0.140 0.000 1.092 60 F CA -1.525 56.468 58.000 -0.013 0.000 1.105 60 F CB 0.733 39.800 39.000 0.112 0.000 1.458 60 F HN 0.327 nan 8.300 nan 0.000 0.496 61 Q N 0.622 120.699 119.800 0.462 0.000 2.479 61 Q HA 0.769 5.109 4.340 -0.000 0.000 0.276 61 Q C -2.076 174.120 176.000 0.327 0.000 0.989 61 Q CA -0.971 55.000 55.803 0.280 0.000 0.864 61 Q CB 1.720 30.769 28.738 0.519 0.000 1.444 61 Q HN 1.193 nan 8.270 nan 0.000 0.388 62 A N 1.620 124.525 122.820 0.142 0.000 2.527 62 A HA 0.910 5.230 4.320 -0.000 0.000 0.293 62 A C -1.311 176.243 177.584 -0.051 0.000 1.117 62 A CA -0.608 51.501 52.037 0.121 0.000 0.723 62 A CB 1.801 20.911 19.000 0.184 0.000 1.313 62 A HN 0.717 nan 8.150 nan 0.000 0.411 63 N N -0.951 117.785 118.700 0.060 0.000 3.091 63 N HA 0.733 5.473 4.740 -0.000 0.000 0.329 63 N C -3.018 172.651 175.510 0.265 0.000 1.430 63 N CA -1.507 51.580 53.050 0.061 0.000 0.755 63 N CB 1.133 39.672 38.487 0.085 0.000 1.626 63 N HN 0.348 nan 8.380 nan 0.000 0.614 64 P HA 0.057 nan 4.420 nan 0.000 0.269 64 P C -0.482 176.962 177.300 0.240 0.000 1.215 64 P CA -0.033 63.282 63.100 0.357 0.000 0.780 64 P CB 0.232 32.088 31.700 0.261 0.000 0.898 65 T N 0.359 115.093 114.554 0.300 0.000 2.884 65 T HA 0.049 4.399 4.350 -0.000 0.000 0.298 65 T C 1.335 176.107 174.700 0.121 0.000 0.998 65 T CA -0.002 62.231 62.100 0.221 0.000 1.124 65 T CB 0.102 69.229 68.868 0.431 0.000 0.931 65 T HN 0.315 nan 8.240 nan 0.000 0.531 66 E N 2.282 122.503 120.200 0.035 0.000 2.114 66 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 66 E C 1.813 178.445 176.600 0.053 0.000 1.008 66 E CA 1.864 58.284 56.400 0.034 0.000 0.810 66 E CB -0.124 29.576 29.700 -0.000 0.000 0.739 66 E HN 0.911 nan 8.360 nan 0.000 0.456 67 E N -0.488 119.749 120.200 0.062 0.000 2.352 67 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 67 E C 1.354 177.975 176.600 0.036 0.000 1.024 67 E CA 1.225 57.652 56.400 0.046 0.000 0.842 67 E CB 0.008 29.749 29.700 0.067 0.000 0.753 67 E HN 0.164 nan 8.360 nan 0.000 0.508 68 S N 0.006 115.761 115.700 0.092 0.000 2.388 68 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 68 S C 1.621 176.281 174.600 0.099 0.000 1.034 68 S CA 0.330 58.622 58.200 0.153 0.000 0.963 68 S CB 0.105 63.457 63.200 0.253 0.000 0.827 68 S HN 0.299 nan 8.310 nan 0.000 0.481 69 I N 2.074 122.698 120.570 0.090 0.000 3.164 69 I HA -0.015 4.155 4.170 -0.000 0.000 0.278 69 I C 2.034 178.152 176.117 0.001 0.000 1.320 69 I CA 0.779 62.119 61.300 0.066 0.000 1.422 69 I CB -1.380 36.657 38.000 0.060 0.000 1.066 69 I HN 0.255 nan 8.210 nan 0.000 0.503 70 S N 0.399 116.068 115.700 -0.051 0.000 2.486 70 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 70 S C 1.794 176.290 174.600 -0.173 0.000 1.011 70 S CA 0.493 58.641 58.200 -0.088 0.000 0.921 70 S CB 0.304 63.459 63.200 -0.075 0.000 0.785 70 S HN 0.490 nan 8.310 nan 0.000 0.517 71 K N -0.090 120.104 120.400 -0.343 0.000 2.312 71 K HA 0.216 4.536 4.320 -0.000 0.000 0.206 71 K C -0.571 175.738 176.600 -0.485 0.000 1.121 71 K CA 0.260 56.210 56.287 -0.561 0.000 0.923 71 K CB 0.077 31.954 32.500 -1.038 0.000 1.162 71 K HN 0.344 nan 8.250 nan 0.000 0.478 72 F N 1.841 121.800 119.950 0.015 0.000 2.359 72 F HA 0.379 4.906 4.527 -0.000 0.000 0.370 72 F C -2.344 173.472 175.800 0.027 0.000 1.077 72 F CA -2.826 55.185 58.000 0.018 0.000 1.136 72 F CB 1.105 40.112 39.000 0.011 0.000 1.387 72 F HN -0.149 nan 8.300 nan 0.000 0.468 73 P HA -0.069 nan 4.420 nan 0.000 0.223 73 P C 0.558 177.935 177.300 0.128 0.000 1.151 73 P CA 1.063 64.231 63.100 0.113 0.000 0.787 73 P CB 0.311 32.051 31.700 0.067 0.000 0.788 74 D N -1.087 119.399 120.400 0.144 0.000 2.349 74 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 74 D C 0.802 177.179 176.300 0.129 0.000 1.029 74 D CA 0.304 54.375 54.000 0.118 0.000 0.879 74 D CB -0.303 40.555 40.800 0.097 0.000 0.906 74 D HN 0.277 nan 8.370 nan 0.000 0.528 75 M N 0.069 119.768 119.600 0.166 0.000 2.144 75 M HA 0.457 4.937 4.480 -0.000 0.000 0.356 75 M C 0.394 176.831 176.300 0.227 0.000 1.217 75 M CA 0.101 55.506 55.300 0.175 0.000 1.087 75 M CB 1.363 34.040 32.600 0.128 0.000 1.609 75 M HN 0.028 nan 8.290 nan 0.000 0.467 76 G N 1.391 110.344 108.800 0.255 0.000 3.645 76 G HA2 0.031 3.991 3.960 -0.000 0.000 0.122 76 G HA3 0.031 3.991 3.960 -0.000 0.000 0.122 76 G C -0.736 174.256 174.900 0.154 0.000 1.252 76 G CA -0.279 44.956 45.100 0.224 0.000 1.225 76 G HN 0.595 nan 8.290 nan 0.000 0.541 77 S N 1.644 117.443 115.700 0.165 0.000 3.399 77 S HA 0.354 4.823 4.470 -0.000 0.000 0.267 77 S C -0.111 174.481 174.600 -0.014 0.000 1.088 77 S CA 0.203 58.532 58.200 0.217 0.000 1.306 77 S CB -0.288 63.166 63.200 0.423 0.000 1.601 77 S HN 0.522 nan 8.310 nan 0.000 0.558 78 L N 3.546 124.610 121.223 -0.264 0.000 2.334 78 L HA 0.791 5.131 4.340 -0.000 0.000 0.276 78 L C -0.979 175.605 176.870 -0.477 0.000 1.014 78 L CA -0.570 54.005 54.840 -0.441 0.000 0.815 78 L CB 1.345 42.952 42.059 -0.754 0.000 1.268 78 L HN 0.756 nan 8.230 nan 0.000 0.428 79 W N 6.549 127.430 121.300 -0.699 0.000 3.405 79 W HA 0.565 5.225 4.660 -0.000 0.000 0.329 79 W C -2.359 173.910 176.519 -0.417 0.000 1.142 79 W CA -0.741 56.211 57.345 -0.655 0.000 1.235 79 W CB 1.395 30.155 29.460 -1.167 0.000 1.341 79 W HN 0.346 nan 8.180 nan 0.000 0.481 80 V N 3.932 123.150 119.914 -1.159 0.000 2.612 80 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 80 V C -0.559 174.617 176.094 -1.532 0.000 1.046 80 V CA -0.519 61.092 62.300 -1.148 0.000 0.946 80 V CB 1.641 32.832 31.823 -1.053 0.000 1.003 80 V HN 0.557 nan 8.190 nan 0.000 0.459 81 E N 1.787 121.392 120.200 -0.992 0.000 2.291 81 E HA 0.541 4.891 4.350 -0.000 0.000 0.276 81 E C -1.722 174.637 176.600 -0.401 0.000 0.896 81 E CA -0.527 55.402 56.400 -0.785 0.000 0.774 81 E CB 1.456 30.553 29.700 -1.005 0.000 1.227 81 E HN 0.409 nan 8.360 nan 0.000 0.413 82 F N 2.090 121.807 119.950 -0.387 0.000 2.362 82 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 82 F C 0.125 175.860 175.800 -0.110 0.000 1.161 82 F CA -0.630 57.255 58.000 -0.191 0.000 1.085 82 F CB 1.437 40.357 39.000 -0.133 0.000 1.311 82 F HN 0.465 nan 8.300 nan 0.000 0.524 83 C N 1.446 120.821 119.300 0.125 0.000 2.701 83 C HA 0.300 4.760 4.460 -0.000 0.000 0.336 83 C C 0.655 175.710 174.990 0.109 0.000 1.123 83 C CA -0.762 58.328 59.018 0.120 0.000 1.326 83 C CB 0.710 28.566 27.740 0.193 0.000 1.833 83 C HN 0.825 nan 8.230 nan 0.000 0.473 84 D N 1.199 121.655 120.400 0.093 0.000 2.249 84 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 84 D C 0.209 176.546 176.300 0.062 0.000 0.962 84 D CA 0.871 54.917 54.000 0.076 0.000 0.860 84 D CB 0.410 41.248 40.800 0.064 0.000 0.955 84 D HN 0.692 nan 8.370 nan 0.000 0.505 85 E N 2.107 122.343 120.200 0.060 0.000 2.290 85 E HA 0.041 4.391 4.350 -0.000 0.000 0.277 85 E C -1.462 175.156 176.600 0.030 0.000 1.035 85 E CA -1.324 55.102 56.400 0.042 0.000 0.873 85 E CB 1.281 31.005 29.700 0.041 0.000 1.029 85 E HN 0.060 nan 8.360 nan 0.000 0.419 86 P HA -0.137 nan 4.420 nan 0.000 0.217 86 P C 0.434 177.735 177.300 0.000 0.000 1.150 86 P CA 0.926 64.037 63.100 0.020 0.000 0.832 86 P CB 0.374 32.085 31.700 0.018 0.000 0.787 87 S N 0.562 116.258 115.700 -0.007 0.000 2.543 87 S HA 0.292 4.762 4.470 -0.000 0.000 0.299 87 S C -0.102 174.472 174.600 -0.043 0.000 1.125 87 S CA -0.648 57.536 58.200 -0.027 0.000 1.098 87 S CB -0.627 62.565 63.200 -0.014 0.000 1.063 87 S HN -0.226 nan 8.310 nan 0.000 0.493 88 V N 5.987 125.840 119.914 -0.101 0.000 2.223 88 V HA 0.352 4.472 4.120 -0.000 0.000 0.249 88 V C 1.496 177.515 176.094 -0.126 0.000 1.233 88 V CA -0.214 61.998 62.300 -0.147 0.000 1.131 88 V CB -0.442 31.173 31.823 -0.347 0.000 1.298 88 V HN 0.823 nan 8.190 nan 0.000 0.498 89 G N 1.865 110.632 108.800 -0.054 0.000 2.486 89 G HA2 0.219 4.179 3.960 -0.000 0.000 0.272 89 G HA3 0.219 4.179 3.960 -0.000 0.000 0.272 89 G C 0.947 175.835 174.900 -0.020 0.000 1.426 89 G CA -0.009 45.069 45.100 -0.037 0.000 1.058 89 G HN 0.374 nan 8.290 nan 0.000 0.531 90 V N -0.471 119.441 119.914 -0.003 0.000 3.623 90 V HA 0.139 4.259 4.120 -0.000 0.000 0.271 90 V C 2.286 178.403 176.094 0.039 0.000 1.248 90 V CA 1.149 63.458 62.300 0.016 0.000 1.156 90 V CB -0.533 31.294 31.823 0.007 0.000 0.870 90 V HN 0.644 nan 8.190 nan 0.000 0.453 91 K N -0.323 120.101 120.400 0.040 0.000 2.044 91 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 91 K C 1.914 178.565 176.600 0.084 0.000 1.045 91 K CA 1.720 58.039 56.287 0.053 0.000 0.951 91 K CB -0.240 32.286 32.500 0.043 0.000 0.738 91 K HN 0.485 nan 8.250 nan 0.000 0.443 92 T N 1.177 115.791 114.554 0.100 0.000 3.055 92 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 92 T C 1.592 176.437 174.700 0.242 0.000 1.111 92 T CA 0.720 62.916 62.100 0.159 0.000 1.118 92 T CB -0.005 68.960 68.868 0.163 0.000 0.909 92 T HN 0.067 nan 8.240 nan 0.000 0.501 93 M N 0.969 120.695 119.600 0.209 0.000 2.419 93 M HA 0.149 4.628 4.480 -0.000 0.000 0.264 93 M C 1.735 178.148 176.300 0.188 0.000 1.082 93 M CA 1.287 56.744 55.300 0.261 0.000 1.119 93 M CB -0.166 32.534 32.600 0.167 0.000 1.398 93 M HN -0.181 nan 8.290 nan 0.000 0.453 94 K N -0.899 119.580 120.400 0.132 0.000 2.432 94 K HA 0.049 4.368 4.320 -0.000 0.000 0.196 94 K C 1.487 178.155 176.600 0.113 0.000 1.038 94 K CA 1.268 57.613 56.287 0.098 0.000 0.986 94 K CB -0.212 32.329 32.500 0.068 0.000 0.782 94 K HN 0.400 nan 8.250 nan 0.000 0.485 95 T N 0.286 114.935 114.554 0.159 0.000 2.937 95 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 95 T C 1.279 176.128 174.700 0.249 0.000 1.051 95 T CA 0.587 62.793 62.100 0.177 0.000 1.141 95 T CB -0.111 68.862 68.868 0.175 0.000 0.879 95 T HN 0.123 nan 8.240 nan 0.000 0.459 96 F N 1.114 121.099 119.950 0.057 0.000 2.678 96 F HA 0.336 4.862 4.527 -0.000 0.000 0.291 96 F C 1.929 177.757 175.800 0.046 0.000 1.123 96 F CA -0.517 57.488 58.000 0.009 0.000 1.395 96 F CB -0.465 38.395 39.000 -0.233 0.000 1.121 96 F HN -0.156 nan 8.300 nan 0.000 0.592 97 V N 1.161 121.039 119.914 -0.060 0.000 2.324 97 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 97 V C 2.375 178.404 176.094 -0.109 0.000 1.060 97 V CA 1.849 64.076 62.300 -0.123 0.000 1.042 97 V CB -0.573 31.240 31.823 -0.017 0.000 0.650 97 V HN 0.266 nan 8.190 nan 0.000 0.450 98 I N -0.630 119.925 120.570 -0.026 0.000 2.761 98 I HA -0.123 4.046 4.170 -0.000 0.000 0.261 98 I C 2.225 178.328 176.117 -0.023 0.000 1.198 98 I CA 1.511 62.797 61.300 -0.023 0.000 1.482 98 I CB -1.669 36.333 38.000 0.003 0.000 1.100 98 I HN 0.493 nan 8.210 nan 0.000 0.445 99 H N 1.293 120.321 119.070 -0.070 0.000 2.321 99 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 99 H C 2.337 177.572 175.328 -0.155 0.000 1.087 99 H CA 1.893 57.919 56.048 -0.037 0.000 1.319 99 H CB 0.272 30.165 29.762 0.218 0.000 1.379 99 H HN 0.178 nan 8.280 nan 0.000 0.501 100 I N -0.144 120.419 120.570 -0.012 0.000 2.339 100 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 100 I C 2.593 178.636 176.117 -0.123 0.000 1.096 100 I CA 1.008 62.304 61.300 -0.007 0.000 1.408 100 I CB -0.327 37.652 38.000 -0.035 0.000 1.092 100 I HN 0.365 nan 8.210 nan 0.000 0.423 101 Q N 1.785 121.512 119.800 -0.121 0.000 2.084 101 Q HA -0.331 4.009 4.340 -0.000 0.000 0.215 101 Q C 1.843 177.754 176.000 -0.149 0.000 1.020 101 Q CA 2.642 58.379 55.803 -0.111 0.000 0.887 101 Q CB -0.212 28.473 28.738 -0.088 0.000 0.975 101 Q HN 0.496 nan 8.270 nan 0.000 0.413 102 E N -0.255 119.837 120.200 -0.180 0.000 2.028 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 102 E C 1.903 178.323 176.600 -0.300 0.000 0.988 102 E CA 1.122 57.397 56.400 -0.210 0.000 0.799 102 E CB -0.084 29.490 29.700 -0.209 0.000 0.755 102 E HN 0.311 nan 8.360 nan 0.000 0.447 103 K N 0.768 120.905 120.400 -0.439 0.000 2.585 103 K HA -0.085 4.235 4.320 -0.000 0.000 0.194 103 K C -0.012 176.110 176.600 -0.796 0.000 1.037 103 K CA 0.224 56.093 56.287 -0.696 0.000 0.964 103 K CB -0.300 31.596 32.500 -1.007 0.000 0.787 103 K HN 0.108 nan 8.250 nan 0.000 0.488 104 N N 0.015 118.426 118.700 -0.481 0.000 2.714 104 N HA -0.198 4.541 4.740 -0.000 0.000 0.253 104 N C -0.570 174.793 175.510 -0.245 0.000 1.024 104 N CA 0.145 53.018 53.050 -0.295 0.000 0.726 104 N CB -1.018 37.346 38.487 -0.206 0.000 0.908 104 N HN 0.135 nan 8.380 nan 0.000 0.542 105 F N -0.498 119.418 119.950 -0.056 0.000 2.192 105 F HA 0.331 4.858 4.527 -0.000 0.000 0.269 105 F C 1.907 177.702 175.800 -0.009 0.000 0.946 105 F CA -0.260 57.726 58.000 -0.024 0.000 1.139 105 F CB 0.304 39.299 39.000 -0.008 0.000 1.877 105 F HN 0.124 nan 8.300 nan 0.000 0.571 106 Q N -1.312 118.647 119.800 0.265 0.000 2.353 106 Q HA 0.125 4.465 4.340 -0.000 0.000 0.226 106 Q C -0.797 175.255 176.000 0.086 0.000 0.741 106 Q CA 0.279 56.161 55.803 0.132 0.000 0.934 106 Q CB 1.578 30.386 28.738 0.116 0.000 1.292 106 Q HN 0.621 nan 8.270 nan 0.000 0.481 107 T N -0.165 114.427 114.554 0.063 0.000 2.855 107 T HA 0.716 5.066 4.350 -0.000 0.000 0.281 107 T C -0.115 174.566 174.700 -0.032 0.000 1.007 107 T CA -0.667 61.437 62.100 0.006 0.000 1.009 107 T CB 1.979 70.850 68.868 0.004 0.000 0.983 107 T HN 0.193 nan 8.240 nan 0.000 0.455 108 G N 1.644 110.417 108.800 -0.045 0.000 2.666 108 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 108 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 108 G C -1.120 173.733 174.900 -0.079 0.000 1.412 108 G CA -0.623 44.462 45.100 -0.025 0.000 0.979 108 G HN 0.645 nan 8.290 nan 0.000 0.507 109 I N 2.816 123.309 120.570 -0.130 0.000 2.354 109 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 109 I C -0.953 175.036 176.117 -0.214 0.000 1.007 109 I CA -0.979 60.156 61.300 -0.275 0.000 1.167 109 I CB 1.180 38.940 38.000 -0.401 0.000 1.320 109 I HN 0.258 nan 8.210 nan 0.000 0.458 110 F N 6.508 126.331 119.950 -0.211 0.000 2.404 110 F HA 0.361 4.887 4.527 -0.000 0.000 0.345 110 F C 0.541 176.162 175.800 -0.299 0.000 1.110 110 F CA -0.703 57.181 58.000 -0.192 0.000 1.130 110 F CB 1.519 40.533 39.000 0.025 0.000 1.129 110 F HN 0.095 nan 8.300 nan 0.000 0.500 111 V N 7.221 127.106 119.914 -0.049 0.000 2.446 111 V HA 0.105 4.224 4.120 -0.000 0.000 0.257 111 V C -0.628 175.258 176.094 -0.347 0.000 1.036 111 V CA -0.816 61.204 62.300 -0.466 0.000 1.196 111 V CB -1.516 29.557 31.823 -1.250 0.000 1.446 111 V HN 0.562 nan 8.190 nan 0.000 0.558 112 Y N 0.353 120.516 120.300 -0.228 0.000 2.379 112 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 112 Y C 1.433 177.235 175.900 -0.163 0.000 1.238 112 Y CA -0.317 57.630 58.100 -0.254 0.000 1.405 112 Y CB 0.695 38.896 38.460 -0.431 0.000 1.310 112 Y HN 0.487 nan 8.280 nan 0.000 0.569 113 Q N 0.145 119.953 119.800 0.014 0.000 2.392 113 Q HA 0.181 4.520 4.340 -0.000 0.000 0.219 113 Q C 0.025 176.049 176.000 0.039 0.000 0.895 113 Q CA 0.514 56.304 55.803 -0.022 0.000 0.929 113 Q CB 0.294 29.039 28.738 0.012 0.000 1.077 113 Q HN 0.764 nan 8.270 nan 0.000 0.532 114 N N 0.535 119.311 118.700 0.128 0.000 2.218 114 N HA 0.081 4.821 4.740 -0.000 0.000 0.224 114 N C -0.799 174.787 175.510 0.126 0.000 1.248 114 N CA 0.621 53.731 53.050 0.100 0.000 0.875 114 N CB 1.119 39.633 38.487 0.046 0.000 1.165 114 N HN 0.397 nan 8.380 nan 0.000 0.485 115 N N 0.029 118.809 118.700 0.133 0.000 4.574 115 N HA -0.002 4.738 4.740 -0.000 0.000 0.208 115 N C -2.166 173.113 175.510 -0.384 0.000 1.237 115 N CA -0.424 52.589 53.050 -0.062 0.000 0.836 115 N CB 0.428 38.893 38.487 -0.037 0.000 1.504 115 N HN -0.298 nan 8.380 nan 0.000 0.492 116 I N 1.505 121.798 120.570 -0.461 0.000 2.404 116 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 116 I C 0.861 176.844 176.117 -0.225 0.000 0.992 116 I CA -0.234 60.799 61.300 -0.444 0.000 1.149 116 I CB 1.167 38.844 38.000 -0.538 0.000 1.315 116 I HN 0.700 nan 8.210 nan 0.000 0.446 117 T N 3.876 118.326 114.554 -0.172 0.000 2.851 117 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 117 T C -1.703 172.948 174.700 -0.082 0.000 0.977 117 T CA -1.344 60.695 62.100 -0.101 0.000 1.126 117 T CB 1.045 69.869 68.868 -0.074 0.000 0.916 117 T HN 0.322 nan 8.240 nan 0.000 0.529 118 P HA -0.206 nan 4.420 nan 0.000 0.222 118 P C 1.770 179.050 177.300 -0.032 0.000 1.157 118 P CA 1.376 64.451 63.100 -0.042 0.000 0.905 118 P CB -0.069 31.613 31.700 -0.030 0.000 0.792 119 S N -1.663 114.021 115.700 -0.027 0.000 2.402 119 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 119 S C 1.941 176.533 174.600 -0.013 0.000 1.021 119 S CA 1.030 59.221 58.200 -0.016 0.000 0.974 119 S CB -0.773 62.421 63.200 -0.010 0.000 0.800 119 S HN 0.171 nan 8.310 nan 0.000 0.484 120 A N 1.327 124.131 122.820 -0.026 0.000 1.969 120 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 120 A C 2.070 179.645 177.584 -0.015 0.000 1.169 120 A CA 1.095 53.119 52.037 -0.021 0.000 0.635 120 A CB -0.504 18.462 19.000 -0.056 0.000 0.810 120 A HN 0.453 nan 8.150 nan 0.000 0.445 121 M N -1.211 118.370 119.600 -0.032 0.000 2.213 121 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 121 M C 1.900 178.202 176.300 0.003 0.000 1.062 121 M CA 1.539 56.828 55.300 -0.018 0.000 1.105 121 M CB -0.279 32.306 32.600 -0.026 0.000 1.385 121 M HN 0.212 nan 8.290 nan 0.000 0.417 122 K N 0.340 120.741 120.400 0.002 0.000 2.574 122 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 122 K C 0.253 176.862 176.600 0.015 0.000 1.035 122 K CA 0.574 56.866 56.287 0.007 0.000 0.982 122 K CB 0.050 32.552 32.500 0.004 0.000 0.795 122 K HN 0.135 nan 8.250 nan 0.000 0.491 123 L N 0.656 121.892 121.223 0.023 0.000 3.096 123 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 123 L C 0.194 177.090 176.870 0.043 0.000 1.311 123 L CA 0.164 55.023 54.840 0.033 0.000 0.943 123 L CB 0.743 42.827 42.059 0.042 0.000 1.348 123 L HN -0.078 nan 8.230 nan 0.000 0.562 124 V N 0.305 120.241 119.914 0.036 0.000 3.058 124 V HA 0.149 4.269 4.120 -0.000 0.000 0.233 124 V C -1.485 174.625 176.094 0.025 0.000 1.255 124 V CA 0.338 62.662 62.300 0.039 0.000 1.267 124 V CB 0.036 31.889 31.823 0.049 0.000 1.049 124 V HN 0.341 nan 8.190 nan 0.000 0.486 125 P HA 0.193 nan 4.420 nan 0.000 0.211 125 P C 0.481 177.788 177.300 0.011 0.000 1.833 125 P CA 0.521 63.631 63.100 0.016 0.000 0.938 125 P CB 0.141 31.851 31.700 0.017 0.000 1.808 126 S N -0.220 115.486 115.700 0.009 0.000 2.526 126 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 126 S C 1.034 175.634 174.600 -0.001 0.000 1.017 126 S CA -0.342 57.861 58.200 0.005 0.000 0.930 126 S CB -0.253 62.951 63.200 0.007 0.000 0.856 126 S HN 0.201 nan 8.310 nan 0.000 0.497 127 I N 0.353 120.921 120.570 -0.003 0.000 3.137 127 I HA 0.541 4.710 4.170 -0.000 0.000 0.343 127 I C -3.281 172.833 176.117 -0.005 0.000 1.394 127 I CA -2.375 58.920 61.300 -0.009 0.000 0.952 127 I CB -1.043 36.945 38.000 -0.021 0.000 1.921 127 I HN -0.158 nan 8.210 nan 0.000 0.530 128 P HA 0.298 nan 4.420 nan 0.000 0.268 128 P C -1.675 175.626 177.300 0.002 0.000 1.205 128 P CA -0.399 62.703 63.100 0.004 0.000 0.771 128 P CB 0.268 31.972 31.700 0.005 0.000 0.858 129 P HA 0.111 nan 4.420 nan 0.000 0.217 129 P C 0.118 177.428 177.300 0.015 0.000 1.153 129 P CA 0.376 63.483 63.100 0.012 0.000 0.843 129 P CB -0.134 31.575 31.700 0.015 0.000 0.794 130 A N 0.411 123.241 122.820 0.017 0.000 2.555 130 A HA 0.381 4.701 4.320 -0.000 0.000 0.233 130 A C 0.232 177.826 177.584 0.016 0.000 1.060 130 A CA 0.725 52.776 52.037 0.025 0.000 0.759 130 A CB -0.515 18.504 19.000 0.032 0.000 0.995 130 A HN 0.269 nan 8.150 nan 0.000 0.506 131 T N 1.086 115.651 114.554 0.019 0.000 2.896 131 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 131 T C -0.468 174.233 174.700 0.003 0.000 1.108 131 T CA -0.319 61.788 62.100 0.011 0.000 1.004 131 T CB 1.229 70.107 68.868 0.017 0.000 1.159 131 T HN 0.488 nan 8.240 nan 0.000 0.499 132 I N 1.368 121.939 120.570 0.002 0.000 2.530 132 I HA 0.463 4.632 4.170 -0.000 0.000 0.297 132 I C -0.151 175.967 176.117 0.002 0.000 1.011 132 I CA -0.897 60.400 61.300 -0.004 0.000 1.107 132 I CB 2.168 40.175 38.000 0.011 0.000 1.285 132 I HN 0.608 nan 8.210 nan 0.000 0.436 133 E N 2.131 122.290 120.200 -0.069 0.000 2.212 133 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 133 E C -0.699 175.799 176.600 -0.171 0.000 0.956 133 E CA -0.725 55.606 56.400 -0.114 0.000 0.825 133 E CB 2.191 31.728 29.700 -0.271 0.000 1.167 133 E HN 0.436 nan 8.360 nan 0.000 0.400 134 T N 2.417 116.991 114.554 0.034 0.000 3.009 134 T HA 0.413 4.763 4.350 -0.000 0.000 0.346 134 T C -1.592 173.421 174.700 0.522 0.000 1.092 134 T CA -0.671 61.564 62.100 0.225 0.000 1.080 134 T CB -0.194 68.812 68.868 0.231 0.000 1.037 134 T HN 0.193 nan 8.240 nan 0.000 0.487 135 F N 3.431 123.430 119.950 0.082 0.000 2.421 135 F HA 0.529 5.056 4.527 -0.000 0.000 0.337 135 F C 0.897 176.335 175.800 -0.602 0.000 1.105 135 F CA -2.057 55.865 58.000 -0.130 0.000 1.049 135 F CB 0.838 39.750 39.000 -0.146 0.000 1.139 135 F HN 0.432 nan 8.300 nan 0.000 0.479 136 N N 1.418 119.859 118.700 -0.432 0.000 2.317 136 N HA 0.014 4.754 4.740 -0.000 0.000 0.245 136 N C 0.845 176.076 175.510 -0.464 0.000 1.294 136 N CA 0.145 52.723 53.050 -0.788 0.000 0.924 136 N CB 0.786 39.084 38.487 -0.316 0.000 1.186 136 N HN 0.648 nan 8.380 nan 0.000 0.495 137 E N 0.218 120.187 120.200 -0.386 0.000 2.216 137 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 137 E C 1.255 177.783 176.600 -0.119 0.000 0.973 137 E CA 0.314 56.586 56.400 -0.215 0.000 0.851 137 E CB 0.034 29.639 29.700 -0.158 0.000 0.804 137 E HN 0.650 nan 8.360 nan 0.000 0.477 138 A N 1.206 123.960 122.820 -0.110 0.000 2.121 138 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 138 A C 2.191 179.725 177.584 -0.082 0.000 1.154 138 A CA 1.229 53.223 52.037 -0.072 0.000 0.679 138 A CB -0.209 18.758 19.000 -0.054 0.000 0.795 138 A HN 0.228 nan 8.150 nan 0.000 0.458 139 A N -0.978 121.775 122.820 -0.112 0.000 2.208 139 A HA 0.420 4.739 4.320 -0.000 0.000 0.209 139 A C 1.168 178.682 177.584 -0.118 0.000 1.161 139 A CA 0.652 52.614 52.037 -0.125 0.000 0.782 139 A CB -0.209 18.694 19.000 -0.161 0.000 0.816 139 A HN 0.454 nan 8.150 nan 0.000 0.477 140 L N -0.815 120.354 121.223 -0.090 0.000 3.431 140 L HA 0.171 4.511 4.340 -0.000 0.000 0.316 140 L C 0.826 177.666 176.870 -0.051 0.000 1.305 140 L CA -0.280 54.524 54.840 -0.060 0.000 0.995 140 L CB 0.858 42.901 42.059 -0.026 0.000 1.411 140 L HN 0.056 nan 8.230 nan 0.000 0.610 141 V N -1.110 118.769 119.914 -0.059 0.000 2.407 141 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 141 V C 0.988 177.033 176.094 -0.082 0.000 1.041 141 V CA 0.690 62.956 62.300 -0.058 0.000 1.040 141 V CB 0.106 31.902 31.823 -0.045 0.000 0.671 141 V HN 0.187 nan 8.190 nan 0.000 0.455 142 V N 0.787 120.654 119.914 -0.078 0.000 2.513 142 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 142 V C -0.188 175.832 176.094 -0.123 0.000 1.035 142 V CA -0.889 61.359 62.300 -0.087 0.000 0.889 142 V CB 1.441 33.237 31.823 -0.045 0.000 0.988 142 V HN 0.337 nan 8.190 nan 0.000 0.440 143 N N 2.660 121.235 118.700 -0.209 0.000 2.434 143 N HA 0.082 4.822 4.740 -0.000 0.000 0.268 143 N C 1.198 176.554 175.510 -0.257 0.000 1.256 143 N CA 0.066 52.926 53.050 -0.317 0.000 0.914 143 N CB 0.429 38.495 38.487 -0.701 0.000 1.088 143 N HN 0.713 nan 8.380 nan 0.000 0.478 144 I N 1.225 121.650 120.570 -0.242 0.000 2.118 144 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 144 I C 1.828 177.841 176.117 -0.174 0.000 1.070 144 I CA 1.707 62.890 61.300 -0.196 0.000 1.327 144 I CB -1.247 36.614 38.000 -0.233 0.000 1.034 144 I HN 0.523 nan 8.210 nan 0.000 0.405 145 T N -1.978 112.369 114.554 -0.345 0.000 3.202 145 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 145 T C 1.446 176.152 174.700 0.010 0.000 1.183 145 T CA 1.170 63.123 62.100 -0.245 0.000 1.055 145 T CB -0.835 67.744 68.868 -0.482 0.000 0.898 145 T HN 0.517 nan 8.240 nan 0.000 0.555 146 H N -0.068 118.952 119.070 -0.084 0.000 2.431 146 H HA 0.257 4.813 4.556 -0.000 0.000 0.295 146 H C 0.838 176.155 175.328 -0.019 0.000 1.038 146 H CA 0.063 56.082 56.048 -0.048 0.000 1.360 146 H CB -0.815 28.916 29.762 -0.052 0.000 1.433 146 H HN 0.632 nan 8.280 nan 0.000 0.536 147 H N 1.429 120.529 119.070 0.050 0.000 3.038 147 H HA -0.080 4.476 4.556 -0.000 0.000 0.338 147 H C 1.330 176.654 175.328 -0.007 0.000 1.041 147 H CA 0.555 56.605 56.048 0.004 0.000 1.394 147 H CB 0.761 30.512 29.762 -0.019 0.000 1.357 147 H HN 0.295 nan 8.280 nan 0.000 0.600 148 E N 3.119 123.253 120.200 -0.110 0.000 2.072 148 E HA -0.284 4.066 4.350 -0.000 0.000 0.218 148 E C 2.012 178.678 176.600 0.111 0.000 1.051 148 E CA 2.036 58.427 56.400 -0.014 0.000 0.880 148 E CB -0.131 29.529 29.700 -0.067 0.000 0.783 148 E HN 0.639 nan 8.360 nan 0.000 0.473 149 L N 1.127 122.504 121.223 0.256 0.000 2.447 149 L HA -0.070 4.270 4.340 -0.000 0.000 0.225 149 L C 0.540 177.457 176.870 0.078 0.000 1.148 149 L CA 0.053 54.973 54.840 0.133 0.000 0.808 149 L CB -0.601 41.518 42.059 0.101 0.000 0.928 149 L HN -0.025 nan 8.230 nan 0.000 0.448 150 V N 0.520 120.492 119.914 0.096 0.000 2.498 150 V HA 0.286 4.405 4.120 -0.000 0.000 0.279 150 V C -1.984 174.133 176.094 0.037 0.000 1.048 150 V CA -1.411 60.929 62.300 0.067 0.000 0.967 150 V CB 0.593 32.451 31.823 0.058 0.000 0.988 150 V HN 0.027 nan 8.190 nan 0.000 0.473 151 P HA 0.419 nan 4.420 nan 0.000 0.292 151 P C -1.171 176.060 177.300 -0.114 0.000 1.300 151 P CA -1.176 61.875 63.100 -0.081 0.000 0.900 151 P CB 1.041 32.649 31.700 -0.153 0.000 1.139 152 K N 1.806 122.156 120.400 -0.084 0.000 2.363 152 K HA 0.227 4.546 4.320 -0.000 0.000 0.289 152 K C -0.460 176.093 176.600 -0.077 0.000 1.063 152 K CA -0.288 55.990 56.287 -0.015 0.000 0.967 152 K CB -0.500 32.000 32.500 0.000 0.000 0.987 152 K HN 0.467 nan 8.250 nan 0.000 0.473 153 H N 2.190 121.244 119.070 -0.026 0.000 2.562 153 H HA 0.318 4.874 4.556 -0.000 0.000 0.352 153 H C -0.032 175.300 175.328 0.006 0.000 1.125 153 H CA -0.458 55.576 56.048 -0.024 0.000 1.379 153 H CB 0.822 30.576 29.762 -0.014 0.000 1.464 153 H HN 0.426 nan 8.280 nan 0.000 0.563 154 I N 1.732 122.366 120.570 0.107 0.000 2.512 154 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 154 I C 0.232 176.414 176.117 0.108 0.000 1.069 154 I CA -0.647 60.709 61.300 0.094 0.000 1.056 154 I CB 1.617 39.651 38.000 0.056 0.000 1.229 154 I HN 0.508 nan 8.210 nan 0.000 0.429 155 R N 5.337 125.910 120.500 0.121 0.000 2.582 155 R HA 0.688 5.028 4.340 -0.000 0.000 0.271 155 R C -0.840 175.587 176.300 0.212 0.000 1.078 155 R CA -0.282 55.893 56.100 0.125 0.000 1.127 155 R CB 1.006 31.324 30.300 0.030 0.000 1.038 155 R HN 0.665 nan 8.270 nan 0.000 0.500 156 L N -0.232 121.115 121.223 0.208 0.000 2.333 156 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 156 L C -0.344 176.673 176.870 0.245 0.000 1.014 156 L CA -1.104 53.873 54.840 0.227 0.000 0.820 156 L CB 2.047 44.210 42.059 0.174 0.000 1.352 156 L HN 0.633 nan 8.230 nan 0.000 0.421 157 S N -0.685 115.136 115.700 0.202 0.000 2.632 157 S HA 0.211 4.681 4.470 -0.000 0.000 0.271 157 S C 1.223 175.892 174.600 0.115 0.000 1.260 157 S CA -0.010 58.304 58.200 0.190 0.000 1.010 157 S CB 1.497 64.736 63.200 0.064 0.000 0.965 157 S HN 0.955 nan 8.310 nan 0.000 0.534 158 S N 0.950 116.715 115.700 0.110 0.000 2.392 158 S HA -0.270 4.199 4.470 -0.000 0.000 0.232 158 S C 1.023 175.647 174.600 0.040 0.000 1.041 158 S CA 2.210 60.451 58.200 0.069 0.000 1.026 158 S CB -1.005 62.235 63.200 0.067 0.000 0.845 158 S HN 0.816 nan 8.310 nan 0.000 0.465 159 D N 0.423 120.841 120.400 0.030 0.000 2.120 159 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 159 D C 2.187 178.488 176.300 0.001 0.000 0.972 159 D CA 1.194 55.198 54.000 0.007 0.000 0.837 159 D CB -0.160 40.637 40.800 -0.007 0.000 0.989 159 D HN 0.561 nan 8.370 nan 0.000 0.469 160 E N 0.414 120.620 120.200 0.010 0.000 2.265 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 160 E C 1.768 178.372 176.600 0.007 0.000 0.996 160 E CA 0.641 57.046 56.400 0.008 0.000 0.832 160 E CB 0.129 29.847 29.700 0.031 0.000 0.756 160 E HN 0.179 nan 8.360 nan 0.000 0.491 161 K N 1.042 121.456 120.400 0.024 0.000 1.995 161 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 161 K C 2.199 178.792 176.600 -0.012 0.000 1.041 161 K CA 0.568 56.864 56.287 0.015 0.000 0.942 161 K CB -0.003 32.522 32.500 0.041 0.000 0.731 161 K HN -0.126 nan 8.250 nan 0.000 0.439 162 R N 0.683 121.182 120.500 -0.003 0.000 2.204 162 R HA -0.222 4.118 4.340 -0.000 0.000 0.253 162 R C 2.028 178.309 176.300 -0.032 0.000 1.172 162 R CA 1.977 58.071 56.100 -0.011 0.000 0.994 162 R CB -0.164 30.134 30.300 -0.004 0.000 0.874 162 R HN 0.369 nan 8.270 nan 0.000 0.462 163 E N 0.608 120.782 120.200 -0.043 0.000 1.999 163 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 163 E C 1.910 178.440 176.600 -0.116 0.000 0.995 163 E CA 1.244 57.601 56.400 -0.071 0.000 0.825 163 E CB -0.614 29.045 29.700 -0.067 0.000 0.777 163 E HN 0.175 nan 8.360 nan 0.000 0.459 164 L N 0.418 121.548 121.223 -0.154 0.000 2.010 164 L HA -0.222 4.118 4.340 -0.000 0.000 0.219 164 L C 2.384 179.151 176.870 -0.171 0.000 1.077 164 L CA 1.859 56.545 54.840 -0.257 0.000 0.773 164 L CB -0.610 41.253 42.059 -0.328 0.000 0.892 164 L HN 0.368 nan 8.230 nan 0.000 0.436 165 L N -0.452 120.718 121.223 -0.089 0.000 2.263 165 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 165 L C 2.428 179.286 176.870 -0.019 0.000 1.111 165 L CA 1.990 56.810 54.840 -0.032 0.000 0.773 165 L CB -0.732 41.319 42.059 -0.014 0.000 0.906 165 L HN 0.533 nan 8.230 nan 0.000 0.439 166 K N -1.178 119.197 120.400 -0.041 0.000 2.367 166 K HA 0.023 4.343 4.320 -0.000 0.000 0.195 166 K C 1.587 178.162 176.600 -0.041 0.000 1.060 166 K CA -0.232 56.039 56.287 -0.028 0.000 1.022 166 K CB 0.502 32.986 32.500 -0.027 0.000 0.894 166 K HN 0.051 nan 8.250 nan 0.000 0.540 167 R N -0.349 120.090 120.500 -0.102 0.000 2.317 167 R HA 0.059 4.398 4.340 -0.000 0.000 0.208 167 R C 0.262 176.448 176.300 -0.191 0.000 0.914 167 R CA 0.480 56.482 56.100 -0.164 0.000 1.060 167 R CB 0.046 30.200 30.300 -0.244 0.000 1.015 167 R HN 0.314 nan 8.270 nan 0.000 0.498 168 Y N 1.179 121.441 120.300 -0.063 0.000 2.707 168 Y HA 0.132 4.682 4.550 -0.000 0.000 0.249 168 Y C 0.195 176.075 175.900 -0.032 0.000 1.166 168 Y CA -0.823 57.247 58.100 -0.049 0.000 1.184 168 Y CB 0.619 39.038 38.460 -0.069 0.000 1.240 168 Y HN -0.029 nan 8.280 nan 0.000 0.547 169 R N 0.359 120.922 120.500 0.104 0.000 3.034 169 R HA -0.229 4.110 4.340 -0.000 0.000 0.237 169 R C -1.330 175.000 176.300 0.049 0.000 0.861 169 R CA 0.606 56.739 56.100 0.056 0.000 0.588 169 R CB -2.838 27.488 30.300 0.043 0.000 1.035 169 R HN 0.457 nan 8.270 nan 0.000 0.488 170 L N 0.364 121.617 121.223 0.051 0.000 2.416 170 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 170 L C 0.846 177.731 176.870 0.026 0.000 1.065 170 L CA -1.112 53.751 54.840 0.039 0.000 0.798 170 L CB 0.778 42.865 42.059 0.047 0.000 1.267 170 L HN 0.161 nan 8.230 nan 0.000 0.467 171 K N 0.022 120.435 120.400 0.022 0.000 2.118 171 K HA 0.243 4.563 4.320 -0.000 0.000 0.254 171 K C 0.470 177.084 176.600 0.023 0.000 0.961 171 K CA -0.661 55.638 56.287 0.020 0.000 0.876 171 K CB 1.820 34.330 32.500 0.017 0.000 1.077 171 K HN 0.441 nan 8.250 nan 0.000 0.440 172 E N 0.714 120.927 120.200 0.023 0.000 2.130 172 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 172 E C 1.755 178.372 176.600 0.028 0.000 0.998 172 E CA 2.015 58.431 56.400 0.027 0.000 0.806 172 E CB -0.043 29.673 29.700 0.026 0.000 0.738 172 E HN 0.687 nan 8.360 nan 0.000 0.459 173 S N 0.992 116.706 115.700 0.024 0.000 2.407 173 S HA -0.268 4.201 4.470 -0.000 0.000 0.235 173 S C 1.566 176.180 174.600 0.024 0.000 1.036 173 S CA 1.295 59.508 58.200 0.022 0.000 1.013 173 S CB -0.387 62.824 63.200 0.017 0.000 0.820 173 S HN 0.334 nan 8.310 nan 0.000 0.476 174 Q N 0.493 120.308 119.800 0.025 0.000 2.222 174 Q HA 0.379 4.719 4.340 -0.000 0.000 0.206 174 Q C -0.500 175.518 176.000 0.031 0.000 0.877 174 Q CA -0.212 55.604 55.803 0.023 0.000 0.958 174 Q CB 0.143 28.891 28.738 0.016 0.000 1.075 174 Q HN 0.396 nan 8.270 nan 0.000 0.483 175 L N 2.083 123.332 121.223 0.043 0.000 2.343 175 L HA 0.460 4.799 4.340 -0.000 0.000 0.275 175 L C -2.167 174.740 176.870 0.060 0.000 1.056 175 L CA -1.956 52.922 54.840 0.062 0.000 0.804 175 L CB 0.851 42.957 42.059 0.079 0.000 1.203 175 L HN -0.055 nan 8.230 nan 0.000 0.440 176 P HA 0.183 nan 4.420 nan 0.000 0.268 176 P C -0.931 176.410 177.300 0.068 0.000 1.208 176 P CA 0.018 63.157 63.100 0.065 0.000 0.777 176 P CB 0.556 32.302 31.700 0.077 0.000 0.875 177 R N 1.291 121.824 120.500 0.055 0.000 2.854 177 R HA 0.749 5.089 4.340 -0.000 0.000 0.271 177 R C -0.662 175.667 176.300 0.048 0.000 0.994 177 R CA -1.028 55.103 56.100 0.052 0.000 0.945 177 R CB 1.948 32.272 30.300 0.040 0.000 1.194 177 R HN 0.400 nan 8.270 nan 0.000 0.476 178 I N 1.146 121.743 120.570 0.046 0.000 2.530 178 I HA 0.182 4.352 4.170 -0.000 0.000 0.297 178 I C -0.495 175.634 176.117 0.020 0.000 1.011 178 I CA -0.833 60.487 61.300 0.034 0.000 1.107 178 I CB 1.931 39.954 38.000 0.039 0.000 1.285 178 I HN 0.396 nan 8.210 nan 0.000 0.436 179 Q N 6.014 125.818 119.800 0.008 0.000 2.314 179 Q HA 0.149 4.488 4.340 -0.000 0.000 0.258 179 Q C 0.805 176.806 176.000 0.002 0.000 0.954 179 Q CA -0.093 55.712 55.803 0.004 0.000 0.890 179 Q CB 1.306 30.043 28.738 -0.002 0.000 1.210 179 Q HN 0.646 nan 8.270 nan 0.000 0.410 180 R N 2.402 122.908 120.500 0.010 0.000 2.165 180 R HA -0.251 4.089 4.340 -0.000 0.000 0.254 180 R C 1.265 177.572 176.300 0.012 0.000 1.153 180 R CA 2.181 58.290 56.100 0.016 0.000 0.971 180 R CB -0.074 30.239 30.300 0.021 0.000 0.878 180 R HN 0.690 nan 8.270 nan 0.000 0.449 181 A N 0.017 122.838 122.820 0.002 0.000 2.337 181 A HA 0.059 4.378 4.320 -0.000 0.000 0.227 181 A C -0.163 177.400 177.584 -0.036 0.000 1.259 181 A CA -0.290 51.743 52.037 -0.007 0.000 0.870 181 A CB 0.002 19.000 19.000 -0.003 0.000 0.927 181 A HN 0.292 nan 8.150 nan 0.000 0.497 182 D N 0.709 121.084 120.400 -0.041 0.000 2.417 182 D HA 0.108 4.748 4.640 -0.000 0.000 0.250 182 D C -1.477 174.761 176.300 -0.104 0.000 1.166 182 D CA -1.459 52.502 54.000 -0.066 0.000 0.881 182 D CB 1.252 42.016 40.800 -0.061 0.000 1.164 182 D HN -0.014 nan 8.370 nan 0.000 0.467 183 P HA -0.225 nan 4.420 nan 0.000 0.220 183 P C 1.530 178.720 177.300 -0.184 0.000 1.155 183 P CA 0.817 63.820 63.100 -0.163 0.000 0.880 183 P CB 0.341 31.950 31.700 -0.152 0.000 0.790 184 V N -0.391 119.400 119.914 -0.205 0.000 2.255 184 V HA -0.184 3.935 4.120 -0.000 0.000 0.243 184 V C 2.457 178.460 176.094 -0.152 0.000 1.038 184 V CA 2.117 64.258 62.300 -0.265 0.000 1.008 184 V CB -1.686 29.827 31.823 -0.517 0.000 0.645 184 V HN 0.090 nan 8.190 nan 0.000 0.449 185 A N -0.338 122.391 122.820 -0.151 0.000 2.042 185 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 185 A C 2.188 179.768 177.584 -0.006 0.000 1.167 185 A CA 1.946 53.942 52.037 -0.069 0.000 0.649 185 A CB -0.598 18.372 19.000 -0.049 0.000 0.809 185 A HN 0.533 nan 8.150 nan 0.000 0.457 186 L N -2.558 118.649 121.223 -0.026 0.000 2.056 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 186 L C 2.522 179.452 176.870 0.099 0.000 1.078 186 L CA 1.672 56.516 54.840 0.006 0.000 0.749 186 L CB -0.663 41.271 42.059 -0.209 0.000 0.901 186 L HN 0.605 nan 8.230 nan 0.000 0.433 187 Y N 0.282 120.499 120.300 -0.139 0.000 2.465 187 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 187 Y C 1.886 177.795 175.900 0.016 0.000 1.150 187 Y CA 1.264 59.327 58.100 -0.062 0.000 1.293 187 Y CB 0.166 38.539 38.460 -0.145 0.000 0.977 187 Y HN 0.092 nan 8.280 nan 0.000 0.556 188 L N -1.946 119.326 121.223 0.083 0.000 2.803 188 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 188 L C 1.381 178.239 176.870 -0.020 0.000 1.100 188 L CA 0.481 55.318 54.840 -0.006 0.000 0.919 188 L CB 0.485 42.568 42.059 0.040 0.000 1.285 188 L HN 0.191 nan 8.230 nan 0.000 0.522 189 G N 1.520 110.340 108.800 0.032 0.000 2.165 189 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 189 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 189 G C 0.130 175.032 174.900 0.003 0.000 1.035 189 G CA -0.497 44.621 45.100 0.031 0.000 0.744 189 G HN 0.018 nan 8.290 nan 0.000 0.501 190 L N -0.645 120.582 121.223 0.005 0.000 2.517 190 L HA 0.277 4.617 4.340 -0.000 0.000 0.294 190 L C 0.908 177.786 176.870 0.013 0.000 1.264 190 L CA 1.274 56.117 54.840 0.005 0.000 0.839 190 L CB 0.314 42.381 42.059 0.014 0.000 1.098 190 L HN 0.514 nan 8.230 nan 0.000 0.525 191 K N 0.419 120.828 120.400 0.015 0.000 2.378 191 K HA 0.348 4.668 4.320 -0.000 0.000 0.244 191 K C -0.337 176.278 176.600 0.025 0.000 1.039 191 K CA -1.027 55.272 56.287 0.020 0.000 0.863 191 K CB 1.527 34.036 32.500 0.016 0.000 1.326 191 K HN 0.408 nan 8.250 nan 0.000 0.460 192 R N 0.468 120.982 120.500 0.025 0.000 2.816 192 R HA 0.010 4.350 4.340 -0.000 0.000 0.344 192 R C 0.316 176.633 176.300 0.028 0.000 1.065 192 R CA 1.738 57.853 56.100 0.026 0.000 0.995 192 R CB -1.028 29.286 30.300 0.023 0.000 0.984 192 R HN 0.822 nan 8.270 nan 0.000 0.435 193 G N 2.686 111.506 108.800 0.033 0.000 2.380 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.197 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.197 193 G C -0.273 174.654 174.900 0.045 0.000 1.001 193 G CA -0.356 44.767 45.100 0.037 0.000 0.668 193 G HN 0.564 nan 8.290 nan 0.000 0.483 194 E N 1.448 121.674 120.200 0.043 0.000 2.166 194 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 194 E C 0.142 176.780 176.600 0.064 0.000 1.095 194 E CA -0.179 56.251 56.400 0.050 0.000 0.888 194 E CB 1.622 31.339 29.700 0.028 0.000 1.041 194 E HN 0.210 nan 8.360 nan 0.000 0.414 195 V N 3.972 123.939 119.914 0.088 0.000 2.686 195 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 195 V C 0.392 176.563 176.094 0.130 0.000 1.057 195 V CA -0.669 61.702 62.300 0.117 0.000 1.012 195 V CB 1.359 33.267 31.823 0.142 0.000 1.006 195 V HN 0.391 nan 8.190 nan 0.000 0.477 196 V N 1.518 121.511 119.914 0.132 0.000 2.667 196 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 196 V C -0.364 175.759 176.094 0.050 0.000 1.048 196 V CA -1.102 61.266 62.300 0.114 0.000 0.928 196 V CB 1.448 33.360 31.823 0.147 0.000 1.004 196 V HN 0.873 nan 8.190 nan 0.000 0.444 197 K N 3.262 123.637 120.400 -0.042 0.000 2.159 197 K HA 0.751 5.071 4.320 -0.000 0.000 0.266 197 K C -1.317 175.081 176.600 -0.336 0.000 0.975 197 K CA -0.741 55.331 56.287 -0.358 0.000 0.865 197 K CB 1.448 33.803 32.500 -0.243 0.000 1.087 197 K HN 0.824 nan 8.250 nan 0.000 0.446 198 I N 5.793 126.068 120.570 -0.491 0.000 2.439 198 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 198 I C -0.420 175.476 176.117 -0.368 0.000 1.021 198 I CA -0.659 60.387 61.300 -0.423 0.000 1.091 198 I CB 1.755 39.490 38.000 -0.442 0.000 1.242 198 I HN 0.536 nan 8.210 nan 0.000 0.439 199 I N 6.758 127.169 120.570 -0.266 0.000 2.325 199 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 199 I C 0.763 176.807 176.117 -0.121 0.000 1.128 199 I CA -0.343 60.850 61.300 -0.177 0.000 1.261 199 I CB -0.198 37.730 38.000 -0.120 0.000 1.529 199 I HN 0.601 nan 8.210 nan 0.000 0.557 200 R N 3.266 123.701 120.500 -0.107 0.000 2.531 200 R HA 0.430 4.770 4.340 -0.000 0.000 0.273 200 R C -0.451 175.856 176.300 0.012 0.000 1.070 200 R CA -0.718 55.358 56.100 -0.039 0.000 1.112 200 R CB 1.102 31.398 30.300 -0.008 0.000 1.049 200 R HN 0.055 nan 8.270 nan 0.000 0.508 201 K N 1.055 121.461 120.400 0.010 0.000 2.098 201 K HA 0.271 4.591 4.320 -0.000 0.000 0.257 201 K C -0.438 176.180 176.600 0.030 0.000 0.999 201 K CA -0.502 55.797 56.287 0.019 0.000 0.924 201 K CB 1.638 34.141 32.500 0.005 0.000 1.028 201 K HN 0.705 nan 8.250 nan 0.000 0.466 202 S N -0.070 115.646 115.700 0.026 0.000 2.541 202 S HA 0.091 4.561 4.470 -0.000 0.000 0.271 202 S C -0.131 174.470 174.600 0.001 0.000 1.133 202 S CA -0.706 57.502 58.200 0.013 0.000 0.876 202 S CB 1.172 64.380 63.200 0.014 0.000 1.105 202 S HN 0.637 nan 8.310 nan 0.000 0.470 203 E N 2.134 122.328 120.200 -0.009 0.000 2.359 203 E HA 0.134 4.484 4.350 -0.000 0.000 0.187 203 E C 0.102 176.694 176.600 -0.014 0.000 1.081 203 E CA 0.144 56.538 56.400 -0.010 0.000 0.929 203 E CB -0.005 29.688 29.700 -0.012 0.000 1.086 203 E HN 0.516 nan 8.360 nan 0.000 0.462 204 T N -0.180 114.365 114.554 -0.016 0.000 3.174 204 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 204 T C 0.188 174.882 174.700 -0.010 0.000 0.984 204 T CA 0.640 62.726 62.100 -0.022 0.000 1.113 204 T CB 0.681 69.521 68.868 -0.046 0.000 1.088 204 T HN 0.300 nan 8.240 nan 0.000 0.442 205 S N 0.306 116.006 115.700 0.001 0.000 2.677 205 S HA 0.577 5.047 4.470 -0.000 0.000 0.283 205 S C 1.339 175.957 174.600 0.029 0.000 1.159 205 S CA -0.078 58.133 58.200 0.018 0.000 1.001 205 S CB 1.424 64.642 63.200 0.031 0.000 1.032 205 S HN 0.379 nan 8.310 nan 0.000 0.487 206 G N 2.902 111.716 108.800 0.023 0.000 2.927 206 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.229 206 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.229 206 G C 0.474 175.393 174.900 0.031 0.000 1.102 206 G CA 1.113 46.226 45.100 0.022 0.000 0.742 206 G HN 0.852 nan 8.290 nan 0.000 0.652 207 R N -2.327 118.204 120.500 0.051 0.000 2.668 207 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 207 R C -1.927 174.455 176.300 0.135 0.000 1.019 207 R CA -0.892 55.246 56.100 0.065 0.000 0.894 207 R CB 1.908 32.227 30.300 0.031 0.000 1.228 207 R HN 0.141 nan 8.270 nan 0.000 0.460 208 Y N 0.498 120.785 120.300 -0.021 0.000 2.462 208 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 208 Y C -1.384 174.493 175.900 -0.038 0.000 0.976 208 Y CA -1.117 56.975 58.100 -0.014 0.000 1.044 208 Y CB 2.186 40.637 38.460 -0.014 0.000 1.230 208 Y HN 0.769 nan 8.280 nan 0.000 0.455 209 A N 4.393 126.874 122.820 -0.566 0.000 2.412 209 A HA 0.585 4.905 4.320 -0.000 0.000 0.334 209 A C -0.664 176.408 177.584 -0.854 0.000 1.419 209 A CA -0.360 51.346 52.037 -0.553 0.000 0.930 209 A CB -0.021 18.897 19.000 -0.137 0.000 1.149 209 A HN 0.591 nan 8.150 nan 0.000 0.515 210 S N 1.300 116.462 115.700 -0.897 0.000 2.549 210 S HA 0.775 5.244 4.470 -0.000 0.000 0.297 210 S C -1.251 172.977 174.600 -0.620 0.000 1.115 210 S CA -0.240 57.586 58.200 -0.625 0.000 1.059 210 S CB 0.492 63.453 63.200 -0.398 0.000 1.046 210 S HN 0.484 nan 8.310 nan 0.000 0.506 211 Y N 2.257 122.509 120.300 -0.079 0.000 2.406 211 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 211 Y C 0.170 176.081 175.900 0.017 0.000 0.975 211 Y CA -0.873 57.220 58.100 -0.012 0.000 1.056 211 Y CB 1.679 40.154 38.460 0.026 0.000 1.210 211 Y HN 0.477 nan 8.280 nan 0.000 0.448 212 R N 4.135 124.734 120.500 0.165 0.000 2.502 212 R HA 0.513 4.853 4.340 -0.000 0.000 0.300 212 R C -0.974 175.398 176.300 0.120 0.000 0.984 212 R CA -0.784 55.391 56.100 0.124 0.000 0.882 212 R CB 2.609 32.965 30.300 0.093 0.000 1.180 212 R HN 0.698 nan 8.270 nan 0.000 0.444 213 I N 1.332 121.963 120.570 0.101 0.000 3.079 213 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 213 I C -0.450 175.705 176.117 0.062 0.000 1.094 213 I CA -0.346 61.001 61.300 0.079 0.000 1.295 213 I CB 1.224 39.263 38.000 0.065 0.000 1.443 213 I HN 0.692 nan 8.210 nan 0.000 0.607 214 C N 7.403 126.733 119.300 0.051 0.000 2.351 214 C HA 0.519 4.979 4.460 -0.000 0.000 0.326 214 C C 0.380 175.389 174.990 0.032 0.000 1.272 214 C CA -0.894 58.148 59.018 0.040 0.000 1.650 214 C CB 0.724 28.485 27.740 0.036 0.000 2.257 214 C HN 0.748 nan 8.230 nan 0.000 0.505 215 M N 0.000 119.616 119.600 0.027 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.314 55.300 0.023 0.000 0.988 215 M CB 0.000 32.612 32.600 0.020 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411