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 1mpy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKGVMRPGH VQLRVLDMSK ALEHYVELLG LIEMDRDDQG RVYLKAWTEV DATA SEQUENCE DKFSLVLREA DEPGMDFMGF KVVDEDALRQ LERDLMAYGC AVEQLPAGEL DATA SEQUENCE NSCGRRVRFQ APSGHHFELY ADKEYTGKWG LNDVNPEAWP RDLKGMAAVR DATA SEQUENCE FDHALMYGDE LPATYDLFTK VLGFYLAEQV LDENGTRVAQ FLSLSTKAHD DATA SEQUENCE VAFIHHPEKG RLHHVSFHLE TWEDLLRAAD LISMTDTSID IGPTRHGLTH DATA SEQUENCE GKTIYFFDPS GNRNEVFCGG DYNYPDHKPV TWTTDQLGKA IFYHDRILNE DATA SEQUENCE RFMTVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 N N 0.807 119.451 118.700 -0.093 0.000 2.216 2 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 2 N C 1.189 176.653 175.510 -0.077 0.000 1.017 2 N CA 1.022 54.032 53.050 -0.066 0.000 0.861 2 N CB 0.198 38.660 38.487 -0.042 0.000 0.986 2 N HN 0.148 nan 8.380 nan 0.000 0.428 3 K N -0.721 119.614 120.400 -0.108 0.000 2.414 3 K HA 0.329 4.649 4.320 -0.000 0.000 0.204 3 K C 0.533 177.074 176.600 -0.098 0.000 1.026 3 K CA 0.134 56.362 56.287 -0.100 0.000 1.108 3 K CB 1.057 33.489 32.500 -0.114 0.000 0.855 3 K HN 0.268 nan 8.250 nan 0.000 0.517 4 G N 0.807 109.545 108.800 -0.104 0.000 2.179 4 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 4 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 4 G C 0.054 174.886 174.900 -0.113 0.000 0.990 4 G CA -0.102 44.944 45.100 -0.090 0.000 0.646 4 G HN 0.071 nan 8.290 nan 0.000 0.517 5 V N 2.203 122.014 119.914 -0.172 0.000 2.432 5 V HA 0.481 4.601 4.120 -0.000 0.000 0.271 5 V C 1.481 177.454 176.094 -0.202 0.000 1.046 5 V CA 0.398 62.575 62.300 -0.205 0.000 0.945 5 V CB 1.307 32.912 31.823 -0.363 0.000 0.992 5 V HN 0.346 nan 8.190 nan 0.000 0.471 6 M N 4.329 123.854 119.600 -0.125 0.000 2.556 6 M HA 0.266 4.746 4.480 -0.000 0.000 0.264 6 M C 0.757 177.021 176.300 -0.060 0.000 1.163 6 M CA 1.027 56.271 55.300 -0.093 0.000 1.186 6 M CB 0.297 32.856 32.600 -0.068 0.000 1.321 6 M HN 0.805 nan 8.290 nan 0.000 0.485 7 R N -1.123 119.384 120.500 0.011 0.000 2.780 7 R HA 0.415 4.754 4.340 -0.000 0.000 0.280 7 R C -3.278 173.148 176.300 0.211 0.000 1.016 7 R CA -1.668 54.483 56.100 0.084 0.000 0.854 7 R CB 0.073 30.373 30.300 0.001 0.000 1.293 7 R HN -0.293 nan 8.270 nan 0.000 0.483 8 P HA 0.170 nan 4.420 nan 0.000 0.276 8 P C -0.155 177.142 177.300 -0.006 0.000 1.243 8 P CA 0.126 63.149 63.100 -0.127 0.000 0.768 8 P CB 1.345 32.797 31.700 -0.413 0.000 0.856 9 G N 2.155 110.992 108.800 0.062 0.000 2.673 9 G HA2 0.081 4.041 3.960 -0.000 0.000 0.208 9 G HA3 0.081 4.041 3.960 -0.000 0.000 0.208 9 G C 0.074 175.127 174.900 0.255 0.000 1.128 9 G CA 0.321 45.552 45.100 0.219 0.000 0.805 9 G HN 0.706 nan 8.290 nan 0.000 0.526 10 H N -3.042 116.192 119.070 0.273 0.000 3.024 10 H HA 0.552 5.107 4.556 -0.000 0.000 0.324 10 H C -2.505 172.814 175.328 -0.015 0.000 1.347 10 H CA -0.766 55.333 56.048 0.084 0.000 1.182 10 H CB 1.378 31.172 29.762 0.053 0.000 1.889 10 H HN 0.141 nan 8.280 nan 0.000 0.528 11 V N 1.371 121.223 119.914 -0.103 0.000 2.760 11 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 11 V C -1.104 174.738 176.094 -0.419 0.000 1.077 11 V CA -0.479 61.651 62.300 -0.282 0.000 0.910 11 V CB 2.069 33.608 31.823 -0.473 0.000 1.008 11 V HN 0.912 nan 8.190 nan 0.000 0.424 12 Q N 5.509 124.918 119.800 -0.651 0.000 2.368 12 Q HA 0.618 4.958 4.340 -0.000 0.000 0.263 12 Q C -1.701 173.973 176.000 -0.543 0.000 1.009 12 Q CA -0.518 54.859 55.803 -0.709 0.000 0.818 12 Q CB 1.613 29.667 28.738 -1.139 0.000 1.239 12 Q HN 0.805 nan 8.270 nan 0.000 0.464 13 L N 2.966 123.951 121.223 -0.396 0.000 2.352 13 L HA 0.613 4.952 4.340 -0.000 0.000 0.269 13 L C 0.028 176.761 176.870 -0.229 0.000 1.034 13 L CA -0.930 53.741 54.840 -0.281 0.000 0.806 13 L CB 1.599 43.516 42.059 -0.238 0.000 1.244 13 L HN 0.541 nan 8.230 nan 0.000 0.447 14 R N 1.078 121.480 120.500 -0.163 0.000 2.407 14 R HA 0.614 4.954 4.340 -0.000 0.000 0.303 14 R C -1.055 175.191 176.300 -0.089 0.000 0.981 14 R CA -0.604 55.422 56.100 -0.124 0.000 0.905 14 R CB 1.968 32.208 30.300 -0.101 0.000 1.099 14 R HN 0.467 nan 8.270 nan 0.000 0.459 15 V N 0.552 120.421 119.914 -0.074 0.000 2.914 15 V HA 0.334 4.454 4.120 -0.000 0.000 0.314 15 V C 0.440 176.509 176.094 -0.042 0.000 1.084 15 V CA -0.987 61.287 62.300 -0.044 0.000 0.963 15 V CB 1.788 33.599 31.823 -0.020 0.000 1.025 15 V HN 0.515 nan 8.190 nan 0.000 0.432 16 L N 0.672 121.874 121.223 -0.035 0.000 2.209 16 L HA 0.360 4.700 4.340 -0.000 0.000 0.207 16 L C 0.953 177.806 176.870 -0.027 0.000 1.094 16 L CA 1.347 56.167 54.840 -0.033 0.000 0.790 16 L CB -0.968 41.071 42.059 -0.033 0.000 0.932 16 L HN 0.965 nan 8.230 nan 0.000 0.447 17 D N -0.993 119.394 120.400 -0.022 0.000 2.686 17 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 17 D C 0.697 176.993 176.300 -0.006 0.000 1.260 17 D CA -0.284 53.706 54.000 -0.015 0.000 0.910 17 D CB 1.954 42.745 40.800 -0.014 0.000 1.323 17 D HN -0.163 nan 8.370 nan 0.000 0.561 18 M N 2.606 122.200 119.600 -0.010 0.000 2.065 18 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 18 M C 1.753 178.060 176.300 0.013 0.000 1.069 18 M CA 1.873 57.171 55.300 -0.004 0.000 1.110 18 M CB -0.475 32.115 32.600 -0.016 0.000 1.328 18 M HN 0.296 nan 8.290 nan 0.000 0.405 19 S N 0.219 115.923 115.700 0.007 0.000 2.383 19 S HA -0.138 4.331 4.470 -0.000 0.000 0.229 19 S C 1.899 176.511 174.600 0.020 0.000 1.030 19 S CA 1.163 59.370 58.200 0.011 0.000 1.002 19 S CB -0.399 62.803 63.200 0.004 0.000 0.829 19 S HN 0.405 nan 8.310 nan 0.000 0.467 20 K N 1.838 122.248 120.400 0.017 0.000 2.031 20 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 20 K C 2.441 179.066 176.600 0.041 0.000 1.049 20 K CA 1.188 57.486 56.287 0.018 0.000 0.939 20 K CB -0.892 31.608 32.500 0.000 0.000 0.717 20 K HN 0.364 nan 8.250 nan 0.000 0.438 21 A N 1.841 124.697 122.820 0.060 0.000 1.908 21 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 21 A C 2.174 179.891 177.584 0.221 0.000 1.181 21 A CA 1.181 53.307 52.037 0.148 0.000 0.627 21 A CB -0.447 18.651 19.000 0.163 0.000 0.818 21 A HN 0.094 nan 8.150 nan 0.000 0.445 22 L N -0.104 121.198 121.223 0.131 0.000 2.093 22 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 22 L C 2.412 179.328 176.870 0.078 0.000 1.085 22 L CA 1.904 56.811 54.840 0.111 0.000 0.755 22 L CB -1.648 40.442 42.059 0.052 0.000 0.904 22 L HN 0.539 nan 8.230 nan 0.000 0.435 23 E N -1.019 119.211 120.200 0.051 0.000 2.058 23 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 23 E C 2.058 178.658 176.600 -0.000 0.000 0.997 23 E CA 1.666 58.077 56.400 0.018 0.000 0.801 23 E CB -0.182 29.527 29.700 0.016 0.000 0.746 23 E HN 0.550 nan 8.360 nan 0.000 0.450 24 H N -0.488 118.521 119.070 -0.103 0.000 2.270 24 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 24 H C 1.744 176.907 175.328 -0.274 0.000 1.077 24 H CA 1.966 57.881 56.048 -0.221 0.000 1.294 24 H CB -0.162 29.389 29.762 -0.352 0.000 1.371 24 H HN 0.140 nan 8.280 nan 0.000 0.491 25 Y N -0.478 119.858 120.300 0.059 0.000 2.314 25 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 25 Y C 2.737 178.561 175.900 -0.127 0.000 1.129 25 Y CA 1.260 59.324 58.100 -0.060 0.000 1.201 25 Y CB -0.230 38.221 38.460 -0.015 0.000 0.999 25 Y HN 0.336 nan 8.280 nan 0.000 0.541 26 V N -3.277 116.654 119.914 0.028 0.000 2.795 26 V HA 0.057 4.177 4.120 -0.000 0.000 0.243 26 V C 1.729 177.777 176.094 -0.076 0.000 1.069 26 V CA 1.103 63.382 62.300 -0.035 0.000 1.089 26 V CB 0.011 31.817 31.823 -0.028 0.000 0.756 26 V HN 0.086 nan 8.190 nan 0.000 0.471 27 E N 0.335 120.486 120.200 -0.082 0.000 2.140 27 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 27 E C 2.018 178.533 176.600 -0.141 0.000 0.973 27 E CA 1.052 57.395 56.400 -0.094 0.000 0.829 27 E CB 0.274 29.932 29.700 -0.071 0.000 0.781 27 E HN 0.575 nan 8.360 nan 0.000 0.466 28 L N -0.144 120.950 121.223 -0.214 0.000 2.187 28 L HA 0.009 4.349 4.340 -0.000 0.000 0.197 28 L C 2.207 178.908 176.870 -0.282 0.000 1.090 28 L CA 0.362 55.029 54.840 -0.288 0.000 0.781 28 L CB -0.151 41.637 42.059 -0.451 0.000 0.956 28 L HN 0.110 nan 8.230 nan 0.000 0.463 29 L N 0.544 121.571 121.223 -0.327 0.000 2.191 29 L HA -0.052 4.287 4.340 -0.000 0.000 0.212 29 L C 1.501 178.281 176.870 -0.150 0.000 1.103 29 L CA 1.713 56.405 54.840 -0.246 0.000 0.769 29 L CB -0.611 41.275 42.059 -0.289 0.000 0.908 29 L HN 0.599 nan 8.230 nan 0.000 0.438 30 G N -1.937 106.786 108.800 -0.129 0.000 2.157 30 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 30 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 30 G C 0.095 174.945 174.900 -0.083 0.000 0.982 30 G CA 0.013 45.060 45.100 -0.088 0.000 0.650 30 G HN 0.128 nan 8.290 nan 0.000 0.527 31 L N 0.671 121.844 121.223 -0.084 0.000 2.490 31 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 31 L C 0.880 177.665 176.870 -0.142 0.000 1.201 31 L CA -0.067 54.727 54.840 -0.075 0.000 0.869 31 L CB 0.580 42.611 42.059 -0.047 0.000 1.123 31 L HN 0.168 nan 8.230 nan 0.000 0.484 32 I N 2.787 123.229 120.570 -0.214 0.000 2.342 32 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 32 I C 0.603 176.621 176.117 -0.165 0.000 1.010 32 I CA -0.104 60.984 61.300 -0.353 0.000 1.308 32 I CB 0.871 38.399 38.000 -0.786 0.000 1.400 32 I HN 0.563 nan 8.210 nan 0.000 0.488 33 E N 5.554 125.687 120.200 -0.112 0.000 2.366 33 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 33 E C 0.027 176.634 176.600 0.011 0.000 1.051 33 E CA -0.143 56.241 56.400 -0.026 0.000 0.884 33 E CB 0.692 30.385 29.700 -0.011 0.000 1.006 33 E HN 0.536 nan 8.360 nan 0.000 0.417 34 M N 1.675 121.311 119.600 0.060 0.000 2.180 34 M HA 0.237 4.717 4.480 -0.000 0.000 0.266 34 M C -0.324 175.997 176.300 0.035 0.000 1.200 34 M CA 0.058 55.406 55.300 0.079 0.000 1.101 34 M CB 0.214 32.895 32.600 0.134 0.000 1.769 34 M HN 0.433 nan 8.290 nan 0.000 0.609 35 D N 0.118 120.531 120.400 0.022 0.000 2.643 35 D HA 0.567 5.207 4.640 -0.000 0.000 0.283 35 D C -1.176 175.148 176.300 0.040 0.000 1.242 35 D CA -0.247 53.696 54.000 -0.095 0.000 0.863 35 D CB 2.303 42.813 40.800 -0.484 0.000 1.382 35 D HN -0.072 nan 8.370 nan 0.000 0.444 36 R N 0.560 121.053 120.500 -0.012 0.000 2.740 36 R HA 0.483 4.823 4.340 -0.000 0.000 0.273 36 R C -1.063 175.270 176.300 0.056 0.000 0.998 36 R CA -0.827 55.321 56.100 0.080 0.000 0.900 36 R CB 1.696 32.015 30.300 0.033 0.000 1.223 36 R HN 0.319 nan 8.270 nan 0.000 0.466 37 D N -0.161 120.305 120.400 0.110 0.000 2.478 37 D HA 0.078 4.718 4.640 -0.000 0.000 0.263 37 D C 0.338 176.652 176.300 0.024 0.000 1.153 37 D CA -0.317 53.731 54.000 0.081 0.000 1.038 37 D CB 1.388 42.250 40.800 0.104 0.000 1.120 37 D HN 0.545 nan 8.370 nan 0.000 0.564 38 D N -1.074 119.335 120.400 0.016 0.000 2.213 38 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 38 D C 0.976 177.277 176.300 0.002 0.000 0.961 38 D CA 0.800 54.802 54.000 0.004 0.000 0.853 38 D CB 0.406 41.208 40.800 0.002 0.000 0.967 38 D HN 0.134 nan 8.370 nan 0.000 0.496 39 Q N -0.505 119.298 119.800 0.005 0.000 2.320 39 Q HA 0.210 4.550 4.340 -0.000 0.000 0.201 39 Q C 1.196 177.186 176.000 -0.017 0.000 0.910 39 Q CA 0.619 56.418 55.803 -0.008 0.000 0.946 39 Q CB 1.062 29.793 28.738 -0.012 0.000 1.062 39 Q HN 0.340 nan 8.270 nan 0.000 0.503 40 G N 1.902 110.697 108.800 -0.008 0.000 2.143 40 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 40 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 40 G C 0.100 174.978 174.900 -0.037 0.000 0.991 40 G CA 0.232 45.322 45.100 -0.017 0.000 0.689 40 G HN 0.276 nan 8.290 nan 0.000 0.522 41 R N -1.000 119.471 120.500 -0.048 0.000 2.531 41 R HA 0.606 4.946 4.340 -0.000 0.000 0.273 41 R C 0.103 176.338 176.300 -0.108 0.000 1.070 41 R CA -0.364 55.650 56.100 -0.144 0.000 1.112 41 R CB 1.402 31.537 30.300 -0.276 0.000 1.049 41 R HN 0.103 nan 8.270 nan 0.000 0.508 42 V N 3.369 123.165 119.914 -0.198 0.000 2.448 42 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 42 V C -1.142 174.815 176.094 -0.229 0.000 1.025 42 V CA -0.772 61.471 62.300 -0.094 0.000 0.859 42 V CB 1.178 32.963 31.823 -0.063 0.000 0.988 42 V HN 0.565 nan 8.190 nan 0.000 0.431 43 Y N 5.546 125.720 120.300 -0.210 0.000 2.320 43 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 43 Y C -0.031 175.810 175.900 -0.097 0.000 1.055 43 Y CA -0.694 57.253 58.100 -0.255 0.000 1.143 43 Y CB 1.187 39.411 38.460 -0.393 0.000 1.193 43 Y HN 0.445 nan 8.280 nan 0.000 0.477 44 L N 3.736 125.005 121.223 0.077 0.000 2.350 44 L HA 0.702 5.042 4.340 -0.000 0.000 0.260 44 L C -0.671 176.284 176.870 0.142 0.000 1.015 44 L CA -1.029 53.853 54.840 0.069 0.000 0.821 44 L CB 2.417 44.462 42.059 -0.023 0.000 1.370 44 L HN 0.603 nan 8.230 nan 0.000 0.416 45 K N 0.384 120.843 120.400 0.098 0.000 2.469 45 K HA 0.990 5.309 4.320 -0.000 0.000 0.268 45 K C -1.413 175.241 176.600 0.091 0.000 1.027 45 K CA -0.963 55.399 56.287 0.126 0.000 0.893 45 K CB 2.057 34.642 32.500 0.143 0.000 1.460 45 K HN 0.555 nan 8.250 nan 0.000 0.449 46 A N 0.474 123.373 122.820 0.132 0.000 2.299 46 A HA 0.383 4.702 4.320 -0.000 0.000 0.332 46 A C 0.427 178.115 177.584 0.174 0.000 1.131 46 A CA -0.901 51.221 52.037 0.142 0.000 0.844 46 A CB 0.033 19.120 19.000 0.144 0.000 1.251 46 A HN 1.031 nan 8.150 nan 0.000 0.486 47 W N 0.486 121.861 121.300 0.125 0.000 2.436 47 W HA -0.094 4.566 4.660 -0.000 0.000 0.284 47 W C 0.973 177.619 176.519 0.213 0.000 1.225 47 W CA 1.866 59.349 57.345 0.229 0.000 1.271 47 W CB -1.361 28.292 29.460 0.322 0.000 1.114 47 W HN 0.698 nan 8.180 nan 0.000 0.559 48 T N -0.907 113.319 114.554 -0.546 0.000 3.113 48 T HA 0.039 4.388 4.350 -0.000 0.000 0.256 48 T C 0.406 175.012 174.700 -0.158 0.000 1.131 48 T CA 0.175 61.986 62.100 -0.481 0.000 1.074 48 T CB -0.364 68.084 68.868 -0.701 0.000 0.944 48 T HN 0.151 nan 8.240 nan 0.000 0.516 49 E N 0.414 120.575 120.200 -0.065 0.000 2.313 49 E HA 0.291 4.641 4.350 -0.000 0.000 0.276 49 E C 0.452 177.028 176.600 -0.040 0.000 1.031 49 E CA -0.431 55.952 56.400 -0.028 0.000 0.857 49 E CB 2.044 31.759 29.700 0.025 0.000 1.040 49 E HN -0.058 nan 8.360 nan 0.000 0.408 50 V N 2.775 122.606 119.914 -0.139 0.000 2.649 50 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 50 V C 0.300 176.129 176.094 -0.443 0.000 1.054 50 V CA 1.311 63.388 62.300 -0.373 0.000 1.073 50 V CB 0.087 31.614 31.823 -0.492 0.000 0.699 50 V HN 0.626 nan 8.190 nan 0.000 0.463 51 D N -0.517 119.754 120.400 -0.215 0.000 2.354 51 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 51 D C 1.206 177.500 176.300 -0.010 0.000 1.138 51 D CA -0.340 53.597 54.000 -0.106 0.000 0.958 51 D CB 0.686 41.464 40.800 -0.037 0.000 1.144 51 D HN -0.164 nan 8.370 nan 0.000 0.458 52 K N 0.224 120.652 120.400 0.047 0.000 2.034 52 K HA -0.136 4.184 4.320 -0.000 0.000 0.214 52 K C 0.533 177.297 176.600 0.273 0.000 1.051 52 K CA 1.425 57.813 56.287 0.170 0.000 0.931 52 K CB -0.090 32.566 32.500 0.260 0.000 0.715 52 K HN 0.565 nan 8.250 nan 0.000 0.446 53 F N -3.307 116.722 119.950 0.132 0.000 2.668 53 F HA 0.315 4.842 4.527 -0.000 0.000 0.309 53 F C 0.360 176.250 175.800 0.151 0.000 1.117 53 F CA -0.393 57.688 58.000 0.134 0.000 0.951 53 F CB 1.275 40.384 39.000 0.183 0.000 1.323 53 F HN -0.125 nan 8.300 nan 0.000 0.451 54 S N 0.660 116.511 115.700 0.253 0.000 2.653 54 S HA 0.418 4.888 4.470 -0.000 0.000 0.259 54 S C -0.691 173.952 174.600 0.072 0.000 1.076 54 S CA 0.025 58.330 58.200 0.174 0.000 1.051 54 S CB 0.499 63.827 63.200 0.212 0.000 0.994 54 S HN 0.725 nan 8.310 nan 0.000 0.552 55 L N 2.302 123.572 121.223 0.077 0.000 2.356 55 L HA 0.826 5.166 4.340 -0.000 0.000 0.277 55 L C -1.163 175.601 176.870 -0.177 0.000 0.996 55 L CA -0.821 53.932 54.840 -0.146 0.000 0.822 55 L CB 2.013 43.956 42.059 -0.192 0.000 1.256 55 L HN 0.119 nan 8.230 nan 0.000 0.413 56 V N 6.541 126.264 119.914 -0.319 0.000 2.487 56 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 56 V C -1.210 174.614 176.094 -0.452 0.000 1.028 56 V CA -0.508 61.489 62.300 -0.505 0.000 0.860 56 V CB 1.755 33.115 31.823 -0.772 0.000 0.991 56 V HN 0.690 nan 8.190 nan 0.000 0.427 57 L N 6.938 127.921 121.223 -0.400 0.000 2.309 57 L HA 0.679 5.019 4.340 -0.000 0.000 0.282 57 L C 0.137 176.852 176.870 -0.258 0.000 1.036 57 L CA 0.078 54.736 54.840 -0.302 0.000 0.806 57 L CB 1.437 43.360 42.059 -0.226 0.000 1.220 57 L HN 0.713 nan 8.230 nan 0.000 0.429 58 R N 2.438 122.812 120.500 -0.210 0.000 2.483 58 R HA 0.287 4.626 4.340 -0.000 0.000 0.303 58 R C -0.810 175.423 176.300 -0.112 0.000 0.987 58 R CA -0.589 55.414 56.100 -0.161 0.000 0.881 58 R CB 1.236 31.436 30.300 -0.167 0.000 1.177 58 R HN 0.604 nan 8.270 nan 0.000 0.451 59 E N 2.386 122.536 120.200 -0.085 0.000 2.417 59 E HA 0.217 4.567 4.350 -0.000 0.000 0.261 59 E C -0.825 175.740 176.600 -0.058 0.000 1.000 59 E CA 0.539 56.902 56.400 -0.061 0.000 0.919 59 E CB 1.342 31.014 29.700 -0.047 0.000 0.955 59 E HN 0.641 nan 8.360 nan 0.000 0.455 60 A N 3.454 126.242 122.820 -0.054 0.000 2.588 60 A HA 0.270 4.590 4.320 -0.000 0.000 0.290 60 A C -0.006 177.553 177.584 -0.042 0.000 1.136 60 A CA -0.677 51.331 52.037 -0.049 0.000 0.681 60 A CB 1.129 20.094 19.000 -0.058 0.000 1.282 60 A HN 0.537 nan 8.150 nan 0.000 0.421 61 D N 0.243 120.621 120.400 -0.037 0.000 2.249 61 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 61 D C 0.290 176.570 176.300 -0.035 0.000 0.962 61 D CA 1.431 55.411 54.000 -0.033 0.000 0.860 61 D CB 0.409 41.192 40.800 -0.028 0.000 0.955 61 D HN 0.730 nan 8.370 nan 0.000 0.505 62 E N 0.975 121.152 120.200 -0.038 0.000 2.266 62 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 62 E C -2.878 173.694 176.600 -0.048 0.000 0.879 62 E CA -2.051 54.325 56.400 -0.040 0.000 0.762 62 E CB 2.858 32.537 29.700 -0.035 0.000 1.199 62 E HN -0.208 nan 8.360 nan 0.000 0.422 63 P HA 0.453 nan 4.420 nan 0.000 0.279 63 P C 0.197 177.460 177.300 -0.062 0.000 1.282 63 P CA 0.236 63.303 63.100 -0.055 0.000 0.788 63 P CB 0.964 32.636 31.700 -0.048 0.000 1.139 64 G N -1.439 107.317 108.800 -0.073 0.000 2.334 64 G HA2 0.166 4.126 3.960 -0.000 0.000 0.315 64 G HA3 0.166 4.126 3.960 -0.000 0.000 0.315 64 G C -1.676 173.161 174.900 -0.105 0.000 1.284 64 G CA -0.494 44.559 45.100 -0.078 0.000 0.985 64 G HN 0.699 nan 8.290 nan 0.000 0.504 65 M N 0.648 120.189 119.600 -0.099 0.000 2.364 65 M HA 0.486 4.966 4.480 -0.000 0.000 0.334 65 M C 0.046 176.266 176.300 -0.133 0.000 1.107 65 M CA -0.842 54.373 55.300 -0.143 0.000 0.988 65 M CB 1.395 33.923 32.600 -0.120 0.000 1.673 65 M HN 0.580 nan 8.290 nan 0.000 0.441 66 D N 4.001 124.259 120.400 -0.236 0.000 2.197 66 D HA 0.181 4.821 4.640 -0.000 0.000 0.212 66 D C -0.476 175.839 176.300 0.025 0.000 0.963 66 D CA 1.369 55.280 54.000 -0.149 0.000 0.864 66 D CB 0.356 41.004 40.800 -0.254 0.000 1.009 66 D HN 0.547 nan 8.370 nan 0.000 0.479 67 F N -1.628 118.264 119.950 -0.096 0.000 2.793 67 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 67 F C -1.374 174.386 175.800 -0.067 0.000 1.147 67 F CA -1.325 56.619 58.000 -0.092 0.000 0.930 67 F CB 1.088 40.065 39.000 -0.039 0.000 1.277 67 F HN -0.332 nan 8.300 nan 0.000 0.443 68 M N 2.272 121.937 119.600 0.109 0.000 2.321 68 M HA 0.798 5.278 4.480 -0.000 0.000 0.315 68 M C -0.797 175.580 176.300 0.129 0.000 1.052 68 M CA -0.339 55.005 55.300 0.074 0.000 0.936 68 M CB 1.988 34.614 32.600 0.043 0.000 1.639 68 M HN 1.077 nan 8.290 nan 0.000 0.433 69 G N 3.630 112.384 108.800 -0.077 0.000 2.420 69 G HA2 0.726 4.686 3.960 -0.000 0.000 0.331 69 G HA3 0.726 4.686 3.960 -0.000 0.000 0.331 69 G C -1.796 172.961 174.900 -0.238 0.000 1.168 69 G CA -0.435 44.588 45.100 -0.127 0.000 0.936 69 G HN 0.631 nan 8.290 nan 0.000 0.479 70 F N 0.205 120.297 119.950 0.237 0.000 2.508 70 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 70 F C 0.541 176.264 175.800 -0.128 0.000 1.090 70 F CA -0.859 57.212 58.000 0.118 0.000 0.945 70 F CB 2.696 41.803 39.000 0.178 0.000 1.156 70 F HN 0.244 nan 8.300 nan 0.000 0.463 71 K N 2.783 123.071 120.400 -0.187 0.000 2.172 71 K HA 0.654 4.973 4.320 -0.000 0.000 0.276 71 K C -0.916 175.528 176.600 -0.260 0.000 1.013 71 K CA -0.624 55.285 56.287 -0.631 0.000 0.913 71 K CB 1.242 33.365 32.500 -0.628 0.000 1.055 71 K HN 0.585 nan 8.250 nan 0.000 0.461 72 V N 1.897 121.670 119.914 -0.236 0.000 2.850 72 V HA 0.255 4.375 4.120 -0.000 0.000 0.315 72 V C 1.405 177.443 176.094 -0.093 0.000 1.064 72 V CA -0.538 61.693 62.300 -0.116 0.000 0.979 72 V CB 1.260 33.046 31.823 -0.063 0.000 1.039 72 V HN 0.728 nan 8.190 nan 0.000 0.452 73 V N 0.013 119.888 119.914 -0.064 0.000 2.231 73 V HA -0.079 4.040 4.120 -0.000 0.000 0.250 73 V C 0.697 176.778 176.094 -0.022 0.000 1.058 73 V CA 2.165 64.442 62.300 -0.039 0.000 1.022 73 V CB -1.491 30.313 31.823 -0.032 0.000 0.640 73 V HN 1.241 nan 8.190 nan 0.000 0.445 74 D N -2.843 117.548 120.400 -0.015 0.000 2.752 74 D HA 0.303 4.943 4.640 -0.000 0.000 0.313 74 D C 0.674 176.981 176.300 0.011 0.000 1.225 74 D CA -0.128 53.874 54.000 0.002 0.000 0.976 74 D CB 1.005 41.808 40.800 0.005 0.000 1.443 74 D HN 0.003 nan 8.370 nan 0.000 0.515 75 E N -0.282 119.932 120.200 0.023 0.000 2.150 75 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 75 E C 0.869 177.481 176.600 0.021 0.000 0.985 75 E CA 1.605 58.023 56.400 0.031 0.000 0.814 75 E CB -0.233 29.489 29.700 0.037 0.000 0.752 75 E HN 0.436 nan 8.360 nan 0.000 0.466 76 D N 0.032 120.439 120.400 0.012 0.000 2.117 76 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 76 D C 1.732 178.032 176.300 -0.000 0.000 0.987 76 D CA 1.547 55.550 54.000 0.006 0.000 0.829 76 D CB -0.186 40.614 40.800 0.001 0.000 0.961 76 D HN 0.346 nan 8.370 nan 0.000 0.460 77 A N 1.000 123.817 122.820 -0.005 0.000 1.969 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 77 A C 2.157 179.736 177.584 -0.007 0.000 1.169 77 A CA 0.613 52.641 52.037 -0.016 0.000 0.635 77 A CB -0.521 18.463 19.000 -0.026 0.000 0.810 77 A HN 0.163 nan 8.150 nan 0.000 0.445 78 L N 0.231 121.460 121.223 0.010 0.000 2.017 78 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 78 L C 2.446 179.333 176.870 0.028 0.000 1.073 78 L CA 1.988 56.847 54.840 0.032 0.000 0.745 78 L CB -0.572 41.520 42.059 0.056 0.000 0.894 78 L HN 0.376 nan 8.230 nan 0.000 0.432 79 R N -0.868 119.646 120.500 0.022 0.000 2.115 79 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 79 R C 2.180 178.482 176.300 0.003 0.000 1.111 79 R CA 1.393 57.504 56.100 0.018 0.000 0.976 79 R CB -0.503 29.807 30.300 0.017 0.000 0.870 79 R HN 0.632 nan 8.270 nan 0.000 0.445 80 Q N 1.308 121.105 119.800 -0.006 0.000 2.137 80 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 80 Q C 1.867 177.845 176.000 -0.036 0.000 0.960 80 Q CA 1.192 56.983 55.803 -0.019 0.000 0.847 80 Q CB 0.053 28.778 28.738 -0.022 0.000 0.915 80 Q HN 0.370 nan 8.270 nan 0.000 0.448 81 L N 0.796 121.994 121.223 -0.042 0.000 2.313 81 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 81 L C 2.549 179.372 176.870 -0.079 0.000 1.119 81 L CA 0.861 55.655 54.840 -0.077 0.000 0.809 81 L CB -0.233 41.781 42.059 -0.074 0.000 0.933 81 L HN 0.346 nan 8.230 nan 0.000 0.449 82 E N 1.000 121.183 120.200 -0.028 0.000 2.051 82 E HA -0.249 4.101 4.350 -0.000 0.000 0.189 82 E C 2.284 178.872 176.600 -0.019 0.000 0.979 82 E CA 1.010 57.405 56.400 -0.007 0.000 0.803 82 E CB 0.205 29.922 29.700 0.029 0.000 0.761 82 E HN 0.349 nan 8.360 nan 0.000 0.451 83 R N 1.024 121.515 120.500 -0.015 0.000 2.092 83 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 83 R C 1.501 177.790 176.300 -0.019 0.000 1.119 83 R CA 2.105 58.199 56.100 -0.010 0.000 0.970 83 R CB -0.468 29.829 30.300 -0.005 0.000 0.864 83 R HN 0.075 nan 8.270 nan 0.000 0.440 84 D N 0.435 120.811 120.400 -0.041 0.000 2.178 84 D HA -0.086 4.553 4.640 -0.000 0.000 0.202 84 D C 1.861 178.131 176.300 -0.049 0.000 0.974 84 D CA 1.201 55.174 54.000 -0.045 0.000 0.841 84 D CB -0.090 40.664 40.800 -0.077 0.000 0.953 84 D HN 0.241 nan 8.370 nan 0.000 0.478 85 L N -0.176 120.982 121.223 -0.110 0.000 2.056 85 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 85 L C 2.380 179.240 176.870 -0.017 0.000 1.078 85 L CA 0.872 55.621 54.840 -0.151 0.000 0.749 85 L CB -0.201 41.698 42.059 -0.267 0.000 0.901 85 L HN 0.053 nan 8.230 nan 0.000 0.433 86 M N -1.218 118.378 119.600 -0.007 0.000 2.254 86 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 86 M C 2.363 178.679 176.300 0.027 0.000 1.066 86 M CA 1.488 56.800 55.300 0.020 0.000 1.123 86 M CB -0.424 32.186 32.600 0.017 0.000 1.388 86 M HN 0.268 nan 8.290 nan 0.000 0.425 87 A N -0.645 122.192 122.820 0.028 0.000 1.968 87 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 87 A C 1.965 179.579 177.584 0.050 0.000 1.169 87 A CA 0.968 53.022 52.037 0.028 0.000 0.638 87 A CB -0.836 18.177 19.000 0.021 0.000 0.812 87 A HN 0.555 nan 8.150 nan 0.000 0.446 88 Y N -0.072 120.189 120.300 -0.066 0.000 2.373 88 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 88 Y C 1.651 177.520 175.900 -0.051 0.000 1.129 88 Y CA 1.423 59.483 58.100 -0.068 0.000 1.226 88 Y CB 0.072 38.468 38.460 -0.106 0.000 1.000 88 Y HN 0.446 nan 8.280 nan 0.000 0.549 89 G N -1.926 106.893 108.800 0.032 0.000 2.205 89 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.180 89 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.180 89 G C -0.244 174.689 174.900 0.055 0.000 1.004 89 G CA -0.189 44.897 45.100 -0.024 0.000 0.670 89 G HN 0.270 nan 8.290 nan 0.000 0.496 90 C N 2.529 121.907 119.300 0.130 0.000 2.566 90 C HA 0.656 5.116 4.460 -0.000 0.000 0.393 90 C C 1.403 176.446 174.990 0.089 0.000 1.309 90 C CA 0.307 59.395 59.018 0.118 0.000 1.801 90 C CB -0.301 27.479 27.740 0.067 0.000 2.493 90 C HN 0.991 nan 8.230 nan 0.000 0.575 91 A N 5.341 128.221 122.820 0.101 0.000 2.410 91 A HA 0.469 4.788 4.320 -0.000 0.000 0.292 91 A C 0.107 177.770 177.584 0.132 0.000 1.232 91 A CA -0.010 52.084 52.037 0.095 0.000 0.893 91 A CB -0.006 19.044 19.000 0.084 0.000 1.131 91 A HN 0.756 nan 8.150 nan 0.000 0.530 92 V N 3.195 123.180 119.914 0.119 0.000 2.686 92 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 92 V C 0.395 176.565 176.094 0.127 0.000 1.057 92 V CA -0.353 62.038 62.300 0.152 0.000 1.012 92 V CB 1.475 33.369 31.823 0.119 0.000 1.006 92 V HN 0.928 nan 8.190 nan 0.000 0.477 93 E N 2.523 122.808 120.200 0.141 0.000 2.158 93 E HA 0.344 4.694 4.350 -0.000 0.000 0.271 93 E C -0.982 175.669 176.600 0.085 0.000 0.911 93 E CA -0.647 55.810 56.400 0.095 0.000 0.767 93 E CB 1.564 31.311 29.700 0.078 0.000 1.120 93 E HN 0.521 nan 8.360 nan 0.000 0.405 94 Q N 2.925 122.763 119.800 0.064 0.000 2.349 94 Q HA 0.256 4.595 4.340 -0.000 0.000 0.254 94 Q C -0.726 175.298 176.000 0.040 0.000 0.980 94 Q CA -0.506 55.333 55.803 0.060 0.000 0.924 94 Q CB 1.125 29.895 28.738 0.054 0.000 1.209 94 Q HN 0.286 nan 8.270 nan 0.000 0.445 95 L N 6.172 127.418 121.223 0.038 0.000 2.275 95 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 95 L C -1.976 174.915 176.870 0.034 0.000 1.046 95 L CA -1.939 52.909 54.840 0.013 0.000 0.805 95 L CB 1.029 43.073 42.059 -0.026 0.000 1.193 95 L HN 0.303 nan 8.230 nan 0.000 0.426 96 P HA 0.168 nan 4.420 nan 0.000 0.277 96 P C -0.687 176.639 177.300 0.044 0.000 1.240 96 P CA -0.583 62.539 63.100 0.037 0.000 0.798 96 P CB 1.095 32.811 31.700 0.027 0.000 0.979 97 A N 1.669 124.521 122.820 0.055 0.000 2.520 97 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 97 A C 1.459 179.073 177.584 0.050 0.000 1.072 97 A CA 0.910 52.985 52.037 0.064 0.000 0.761 97 A CB -1.378 17.664 19.000 0.070 0.000 1.004 97 A HN 0.876 nan 8.150 nan 0.000 0.499 98 G N 1.988 110.821 108.800 0.054 0.000 2.279 98 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 98 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 98 G C 0.895 175.814 174.900 0.031 0.000 1.015 98 G CA 1.139 46.261 45.100 0.037 0.000 0.621 98 G HN 1.402 nan 8.290 nan 0.000 0.506 99 E N 0.596 120.813 120.200 0.030 0.000 2.331 99 E HA 0.111 4.461 4.350 -0.000 0.000 0.199 99 E C 1.016 177.639 176.600 0.038 0.000 1.008 99 E CA 1.117 57.529 56.400 0.021 0.000 0.843 99 E CB -0.031 29.671 29.700 0.004 0.000 0.761 99 E HN 0.541 nan 8.360 nan 0.000 0.507 100 L N 1.948 123.209 121.223 0.062 0.000 2.372 100 L HA 0.342 4.681 4.340 -0.000 0.000 0.274 100 L C -0.934 175.995 176.870 0.099 0.000 0.988 100 L CA -1.135 53.778 54.840 0.121 0.000 0.833 100 L CB 1.320 43.452 42.059 0.123 0.000 1.236 100 L HN -0.021 nan 8.230 nan 0.000 0.410 101 N N 1.847 120.538 118.700 -0.016 0.000 2.359 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.261 101 N C 0.704 176.143 175.510 -0.118 0.000 1.267 101 N CA 0.566 53.486 53.050 -0.215 0.000 0.864 101 N CB 0.697 38.858 38.487 -0.542 0.000 1.063 101 N HN 0.647 nan 8.380 nan 0.000 0.474 102 S N -0.967 114.739 115.700 0.009 0.000 3.228 102 S HA -0.188 4.282 4.470 -0.000 0.000 0.282 102 S C 0.103 174.829 174.600 0.210 0.000 1.286 102 S CA 0.667 58.935 58.200 0.113 0.000 1.066 102 S CB -1.533 61.740 63.200 0.122 0.000 1.277 102 S HN 0.796 nan 8.310 nan 0.000 0.661 103 C N 1.544 120.969 119.300 0.208 0.000 2.435 103 C HA 0.749 5.208 4.460 -0.000 0.000 0.333 103 C C 1.526 176.602 174.990 0.143 0.000 1.202 103 C CA 0.215 59.344 59.018 0.184 0.000 1.830 103 C CB 0.434 28.289 27.740 0.191 0.000 2.326 103 C HN 0.686 nan 8.230 nan 0.000 0.507 104 G N 3.331 112.236 108.800 0.174 0.000 2.486 104 G HA2 0.378 4.338 3.960 -0.000 0.000 0.272 104 G HA3 0.378 4.338 3.960 -0.000 0.000 0.272 104 G C -0.174 174.816 174.900 0.150 0.000 1.426 104 G CA -0.594 44.606 45.100 0.166 0.000 1.058 104 G HN 1.087 nan 8.290 nan 0.000 0.531 105 R N -1.090 119.498 120.500 0.146 0.000 2.531 105 R HA 0.628 4.968 4.340 -0.000 0.000 0.273 105 R C -0.587 175.817 176.300 0.173 0.000 1.070 105 R CA -0.395 55.782 56.100 0.127 0.000 1.112 105 R CB 0.782 31.144 30.300 0.102 0.000 1.049 105 R HN 0.380 nan 8.270 nan 0.000 0.508 106 R N 0.978 121.564 120.500 0.143 0.000 2.888 106 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 106 R C -1.237 175.155 176.300 0.154 0.000 1.020 106 R CA -0.972 55.238 56.100 0.184 0.000 0.963 106 R CB 2.435 32.823 30.300 0.147 0.000 1.197 106 R HN 0.387 nan 8.270 nan 0.000 0.481 107 V N 1.659 121.696 119.914 0.205 0.000 2.407 107 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 107 V C -0.518 175.734 176.094 0.264 0.000 1.018 107 V CA -0.664 61.766 62.300 0.217 0.000 0.842 107 V CB 1.419 33.386 31.823 0.239 0.000 0.996 107 V HN 0.538 nan 8.190 nan 0.000 0.426 108 R N 5.316 125.933 120.500 0.196 0.000 2.393 108 R HA 0.637 4.977 4.340 -0.000 0.000 0.315 108 R C -1.274 175.173 176.300 0.244 0.000 0.952 108 R CA -0.376 55.807 56.100 0.138 0.000 0.842 108 R CB 1.181 31.478 30.300 -0.006 0.000 1.163 108 R HN 0.627 nan 8.270 nan 0.000 0.450 109 F N 0.517 120.580 119.950 0.187 0.000 2.618 109 F HA 0.486 5.013 4.527 -0.000 0.000 0.332 109 F C -0.722 175.160 175.800 0.137 0.000 1.061 109 F CA -1.286 56.803 58.000 0.148 0.000 0.974 109 F CB 1.124 40.189 39.000 0.109 0.000 1.310 109 F HN 0.344 nan 8.300 nan 0.000 0.491 110 Q N 1.671 121.604 119.800 0.221 0.000 2.333 110 Q HA 0.675 5.015 4.340 -0.000 0.000 0.268 110 Q C -0.801 175.333 176.000 0.223 0.000 1.007 110 Q CA -1.015 54.757 55.803 -0.053 0.000 0.810 110 Q CB 1.800 30.359 28.738 -0.298 0.000 1.264 110 Q HN 1.096 nan 8.270 nan 0.000 0.452 111 A N 5.096 128.126 122.820 0.350 0.000 2.466 111 A HA 0.235 4.555 4.320 -0.000 0.000 0.238 111 A C -1.849 175.885 177.584 0.251 0.000 1.074 111 A CA -1.016 51.301 52.037 0.466 0.000 0.774 111 A CB -0.045 19.443 19.000 0.812 0.000 1.015 111 A HN 0.769 nan 8.150 nan 0.000 0.498 112 P HA -0.146 nan 4.420 nan 0.000 0.219 112 P C 1.455 178.818 177.300 0.106 0.000 1.146 112 P CA 1.862 65.038 63.100 0.126 0.000 0.808 112 P CB 0.076 31.842 31.700 0.110 0.000 0.779 113 S N -2.190 113.604 115.700 0.155 0.000 2.515 113 S HA 0.159 4.629 4.470 -0.000 0.000 0.231 113 S C 1.710 176.316 174.600 0.009 0.000 0.987 113 S CA 0.749 59.047 58.200 0.165 0.000 0.936 113 S CB -1.115 62.291 63.200 0.343 0.000 0.766 113 S HN 0.289 nan 8.310 nan 0.000 0.528 114 G N 0.281 109.070 108.800 -0.018 0.000 2.179 114 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 114 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 114 G C -0.204 174.524 174.900 -0.287 0.000 0.990 114 G CA -0.094 44.901 45.100 -0.175 0.000 0.646 114 G HN 0.704 nan 8.290 nan 0.000 0.517 115 H N 0.600 119.686 119.070 0.028 0.000 2.481 115 H HA 0.650 5.206 4.556 -0.000 0.000 0.339 115 H C 0.190 175.294 175.328 -0.373 0.000 1.131 115 H CA -0.397 55.564 56.048 -0.144 0.000 1.301 115 H CB 0.667 30.312 29.762 -0.195 0.000 1.476 115 H HN 0.321 nan 8.280 nan 0.000 0.529 116 H N 2.693 121.607 119.070 -0.261 0.000 2.517 116 H HA 0.183 4.739 4.556 -0.000 0.000 0.317 116 H C -0.742 174.305 175.328 -0.468 0.000 1.080 116 H CA -0.157 55.750 56.048 -0.235 0.000 1.301 116 H CB 0.610 30.339 29.762 -0.054 0.000 1.425 116 H HN 0.409 nan 8.280 nan 0.000 0.471 117 F N 1.082 120.918 119.950 -0.190 0.000 2.538 117 F HA 0.335 4.862 4.527 -0.000 0.000 0.325 117 F C 0.508 176.062 175.800 -0.409 0.000 1.066 117 F CA -0.714 57.129 58.000 -0.262 0.000 0.946 117 F CB 1.883 40.687 39.000 -0.328 0.000 1.199 117 F HN 0.413 nan 8.300 nan 0.000 0.473 118 E N 1.421 121.746 120.200 0.209 0.000 2.369 118 E HA 0.657 5.007 4.350 -0.000 0.000 0.270 118 E C -1.741 175.143 176.600 0.473 0.000 0.909 118 E CA -1.020 55.541 56.400 0.268 0.000 0.775 118 E CB 2.909 32.762 29.700 0.256 0.000 1.270 118 E HN 0.202 nan 8.360 nan 0.000 0.445 119 L N 2.031 123.533 121.223 0.465 0.000 2.381 119 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 119 L C -1.266 175.862 176.870 0.430 0.000 0.997 119 L CA -0.881 54.213 54.840 0.424 0.000 0.818 119 L CB 1.110 43.371 42.059 0.337 0.000 1.310 119 L HN 0.523 nan 8.230 nan 0.000 0.416 120 Y N 0.143 120.548 120.300 0.175 0.000 2.480 120 Y HA 0.713 5.263 4.550 -0.000 0.000 0.329 120 Y C -0.162 175.809 175.900 0.117 0.000 1.127 120 Y CA -0.833 57.358 58.100 0.151 0.000 1.037 120 Y CB 1.008 39.584 38.460 0.193 0.000 1.320 120 Y HN 0.494 nan 8.280 nan 0.000 0.446 121 A N 1.785 124.677 122.820 0.121 0.000 1.997 121 A HA 0.218 4.538 4.320 -0.000 0.000 0.212 121 A C -0.174 177.462 177.584 0.087 0.000 1.178 121 A CA 0.978 53.033 52.037 0.031 0.000 0.698 121 A CB -0.315 18.718 19.000 0.055 0.000 0.842 121 A HN 0.849 nan 8.150 nan 0.000 0.458 122 D N -1.099 119.436 120.400 0.225 0.000 2.228 122 D HA 0.614 5.253 4.640 -0.000 0.000 0.247 122 D C -0.402 176.108 176.300 0.349 0.000 0.995 122 D CA -0.141 54.001 54.000 0.236 0.000 0.903 122 D CB 1.332 42.240 40.800 0.180 0.000 1.205 122 D HN 0.224 nan 8.370 nan 0.000 0.459 123 K N 0.819 121.372 120.400 0.255 0.000 2.600 123 K HA 0.089 4.409 4.320 -0.000 0.000 0.262 123 K C -1.568 175.140 176.600 0.180 0.000 0.935 123 K CA -0.648 55.771 56.287 0.219 0.000 0.866 123 K CB 1.394 34.044 32.500 0.251 0.000 1.354 123 K HN 0.404 nan 8.250 nan 0.000 0.419 124 E N 3.168 123.465 120.200 0.162 0.000 2.493 124 E HA -0.095 4.255 4.350 -0.000 0.000 0.255 124 E C -1.280 175.433 176.600 0.188 0.000 0.999 124 E CA 0.014 56.515 56.400 0.169 0.000 0.934 124 E CB 0.349 30.138 29.700 0.148 0.000 0.940 124 E HN 0.384 nan 8.360 nan 0.000 0.473 125 Y N 4.721 125.072 120.300 0.086 0.000 2.539 125 Y HA 0.054 4.605 4.550 0.000 0.000 0.352 125 Y C 1.066 177.019 175.900 0.089 0.000 1.004 125 Y CA 0.181 58.331 58.100 0.083 0.000 1.278 125 Y CB 0.622 39.123 38.460 0.068 0.000 1.136 125 Y HN 0.549 nan 8.280 nan 0.000 0.528 126 T N 1.493 116.105 114.554 0.096 0.000 3.022 126 T HA 0.483 4.833 4.350 -0.000 0.000 0.250 126 T C 0.888 175.659 174.700 0.119 0.000 1.060 126 T CA 0.254 62.445 62.100 0.152 0.000 1.013 126 T CB -0.449 68.507 68.868 0.147 0.000 0.982 126 T HN 1.156 nan 8.240 nan 0.000 0.508 127 G N 1.696 110.425 108.800 -0.119 0.000 2.795 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.664 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.664 127 G C -0.829 174.097 174.900 0.043 0.000 1.381 127 G CA -0.802 44.266 45.100 -0.053 0.000 0.853 127 G HN 0.640 nan 8.290 nan 0.000 0.545 128 K N -0.956 119.502 120.400 0.096 0.000 2.527 128 K HA 0.152 4.472 4.320 -0.000 0.000 0.278 128 K C 0.205 176.990 176.600 0.308 0.000 0.981 128 K CA 0.375 56.786 56.287 0.207 0.000 1.009 128 K CB 0.496 33.134 32.500 0.229 0.000 0.895 128 K HN 0.518 nan 8.250 nan 0.000 0.493 129 W N 1.648 123.104 121.300 0.260 0.000 2.287 129 W HA 0.279 4.939 4.660 -0.000 0.000 0.313 129 W C 0.998 177.643 176.519 0.210 0.000 1.267 129 W CA 1.009 58.493 57.345 0.231 0.000 1.201 129 W CB 0.656 30.264 29.460 0.247 0.000 1.196 129 W HN 0.857 nan 8.180 nan 0.000 0.536 130 G N 3.690 112.107 108.800 -0.638 0.000 2.153 130 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 130 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 130 G C -0.893 173.856 174.900 -0.253 0.000 0.994 130 G CA 0.152 44.846 45.100 -0.675 0.000 0.698 130 G HN 0.471 nan 8.290 nan 0.000 0.521 131 L N 0.030 121.197 121.223 -0.093 0.000 2.354 131 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 131 L C 0.032 176.897 176.870 -0.007 0.000 1.008 131 L CA -1.492 53.340 54.840 -0.013 0.000 0.819 131 L CB 1.652 43.779 42.059 0.112 0.000 1.339 131 L HN 0.105 nan 8.230 nan 0.000 0.420 132 N N 0.484 119.179 118.700 -0.008 0.000 2.463 132 N HA 0.163 4.903 4.740 -0.000 0.000 0.270 132 N C 0.032 175.564 175.510 0.037 0.000 1.205 132 N CA -0.187 52.865 53.050 0.004 0.000 0.974 132 N CB 1.008 39.488 38.487 -0.013 0.000 1.197 132 N HN 0.578 nan 8.380 nan 0.000 0.504 133 D N -0.970 119.456 120.400 0.043 0.000 2.213 133 D HA 0.004 4.643 4.640 -0.000 0.000 0.205 133 D C 0.159 176.484 176.300 0.042 0.000 0.961 133 D CA 0.591 54.627 54.000 0.060 0.000 0.853 133 D CB 0.253 41.091 40.800 0.063 0.000 0.967 133 D HN 0.089 nan 8.370 nan 0.000 0.496 134 V N 1.458 121.387 119.914 0.025 0.000 2.513 134 V HA 0.193 4.313 4.120 -0.000 0.000 0.299 134 V C -0.206 175.893 176.094 0.008 0.000 1.035 134 V CA -1.075 61.235 62.300 0.016 0.000 0.889 134 V CB 1.273 33.102 31.823 0.009 0.000 0.988 134 V HN 0.217 nan 8.190 nan 0.000 0.440 135 N N 2.196 120.901 118.700 0.009 0.000 2.714 135 N HA -0.114 4.626 4.740 -0.000 0.000 0.253 135 N C -1.961 173.547 175.510 -0.004 0.000 1.024 135 N CA 0.457 53.507 53.050 0.001 0.000 0.726 135 N CB -1.021 37.461 38.487 -0.008 0.000 0.908 135 N HN 0.629 nan 8.380 nan 0.000 0.542 136 P HA 0.131 nan 4.420 nan 0.000 0.271 136 P C 0.479 177.775 177.300 -0.006 0.000 1.216 136 P CA 0.199 63.306 63.100 0.012 0.000 0.776 136 P CB 1.114 32.846 31.700 0.052 0.000 0.881 137 E N 1.226 121.398 120.200 -0.047 0.000 2.376 137 E HA 0.166 4.516 4.350 -0.000 0.000 0.254 137 E C 1.389 177.950 176.600 -0.064 0.000 1.213 137 E CA -0.385 55.944 56.400 -0.117 0.000 0.945 137 E CB 0.372 29.927 29.700 -0.243 0.000 1.057 137 E HN 0.496 nan 8.360 nan 0.000 0.479 138 A N 0.823 123.555 122.820 -0.148 0.000 2.015 138 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 138 A C 0.279 178.040 177.584 0.294 0.000 1.163 138 A CA 1.162 53.242 52.037 0.073 0.000 0.646 138 A CB -0.245 18.835 19.000 0.133 0.000 0.806 138 A HN 0.562 nan 8.150 nan 0.000 0.448 139 W N -3.284 118.038 121.300 0.037 0.000 3.173 139 W HA 0.447 5.107 4.660 -0.000 0.000 0.313 139 W C -3.471 172.896 176.519 -0.252 0.000 1.228 139 W CA -2.068 55.175 57.345 -0.169 0.000 1.185 139 W CB -0.113 29.181 29.460 -0.277 0.000 1.390 139 W HN -0.132 nan 8.180 nan 0.000 0.568 140 P HA 0.281 nan 4.420 nan 0.000 0.275 140 P C 0.475 177.811 177.300 0.059 0.000 1.227 140 P CA -0.023 63.002 63.100 -0.123 0.000 0.781 140 P CB 1.538 33.158 31.700 -0.133 0.000 0.906 141 R N 0.951 121.451 120.500 0.001 0.000 2.307 141 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 141 R C 0.197 176.578 176.300 0.135 0.000 1.000 141 R CA 0.654 56.828 56.100 0.124 0.000 1.023 141 R CB 0.202 30.502 30.300 0.000 0.000 0.908 141 R HN 0.529 nan 8.270 nan 0.000 0.473 142 D N 0.732 121.205 120.400 0.121 0.000 2.957 142 D HA 0.153 4.793 4.640 -0.000 0.000 0.352 142 D C -0.410 175.988 176.300 0.165 0.000 1.352 142 D CA -0.065 54.016 54.000 0.135 0.000 0.831 142 D CB 0.584 41.453 40.800 0.115 0.000 1.147 142 D HN 0.046 nan 8.370 nan 0.000 0.467 143 L N 0.703 121.986 121.223 0.100 0.000 2.452 143 L HA 0.255 4.595 4.340 -0.000 0.000 0.267 143 L C 0.896 177.753 176.870 -0.022 0.000 1.188 143 L CA 0.173 55.024 54.840 0.017 0.000 0.821 143 L CB 0.817 42.806 42.059 -0.118 0.000 1.102 143 L HN -0.235 nan 8.230 nan 0.000 0.470 144 K N 0.239 120.609 120.400 -0.049 0.000 2.280 144 K HA 0.561 4.881 4.320 -0.000 0.000 0.234 144 K C 0.639 177.190 176.600 -0.082 0.000 1.028 144 K CA -0.146 56.104 56.287 -0.061 0.000 0.882 144 K CB 1.331 33.791 32.500 -0.067 0.000 1.194 144 K HN 0.708 nan 8.250 nan 0.000 0.458 145 G N 1.312 110.055 108.800 -0.095 0.000 2.700 145 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.350 145 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.350 145 G C 0.871 175.698 174.900 -0.121 0.000 1.250 145 G CA 1.352 46.379 45.100 -0.122 0.000 0.978 145 G HN 0.635 nan 8.290 nan 0.000 0.551 146 M N 1.227 120.751 119.600 -0.128 0.000 2.447 146 M HA 0.409 4.889 4.480 -0.000 0.000 0.264 146 M C 1.691 177.967 176.300 -0.040 0.000 1.095 146 M CA 1.171 56.408 55.300 -0.105 0.000 1.125 146 M CB 0.007 32.535 32.600 -0.121 0.000 1.389 146 M HN 1.944 nan 8.290 nan 0.000 0.459 147 A N 1.777 124.590 122.820 -0.012 0.000 2.475 147 A HA -0.022 4.298 4.320 -0.000 0.000 0.295 147 A C 0.476 178.193 177.584 0.223 0.000 1.457 147 A CA 0.240 52.335 52.037 0.098 0.000 0.734 147 A CB -2.138 16.895 19.000 0.055 0.000 1.118 147 A HN 0.696 nan 8.150 nan 0.000 0.400 148 A N 0.268 123.176 122.820 0.147 0.000 2.584 148 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 148 A C 1.539 179.251 177.584 0.213 0.000 1.043 148 A CA 0.521 52.661 52.037 0.171 0.000 0.756 148 A CB 0.175 19.247 19.000 0.120 0.000 0.963 148 A HN 1.589 nan 8.150 nan 0.000 0.511 149 V N 3.270 123.272 119.914 0.147 0.000 2.283 149 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 149 V C 1.147 177.204 176.094 -0.063 0.000 1.039 149 V CA 2.330 64.597 62.300 -0.056 0.000 1.016 149 V CB -0.993 30.853 31.823 0.038 0.000 0.650 149 V HN 1.110 nan 8.190 nan 0.000 0.449 150 R N -1.710 118.876 120.500 0.142 0.000 2.712 150 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 150 R C -1.204 175.295 176.300 0.331 0.000 1.032 150 R CA -0.810 55.394 56.100 0.173 0.000 0.874 150 R CB 0.622 30.946 30.300 0.041 0.000 1.256 150 R HN -0.057 nan 8.270 nan 0.000 0.468 151 F N 2.496 122.529 119.950 0.138 0.000 2.494 151 F HA 0.223 4.750 4.527 -0.000 0.000 0.369 151 F C 0.340 176.109 175.800 -0.051 0.000 1.098 151 F CA -0.602 57.388 58.000 -0.018 0.000 1.154 151 F CB 0.802 39.787 39.000 -0.025 0.000 1.103 151 F HN 0.839 nan 8.300 nan 0.000 0.549 152 D N 3.626 123.865 120.400 -0.269 0.000 2.232 152 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 152 D C 0.467 176.471 176.300 -0.492 0.000 0.982 152 D CA 1.555 55.411 54.000 -0.241 0.000 0.892 152 D CB 0.197 41.138 40.800 0.234 0.000 1.040 152 D HN 0.737 nan 8.370 nan 0.000 0.463 153 H N -2.297 116.443 119.070 -0.551 0.000 3.001 153 H HA 0.727 5.283 4.556 -0.000 0.000 0.266 153 H C -1.667 173.498 175.328 -0.273 0.000 1.532 153 H CA -0.952 54.792 56.048 -0.507 0.000 1.187 153 H CB 0.864 30.339 29.762 -0.477 0.000 1.881 153 H HN 0.067 nan 8.280 nan 0.000 0.643 154 A N 0.901 123.760 122.820 0.065 0.000 2.566 154 A HA 0.497 4.817 4.320 -0.000 0.000 0.297 154 A C -1.844 175.672 177.584 -0.115 0.000 1.059 154 A CA -0.730 51.317 52.037 0.017 0.000 0.691 154 A CB 1.940 20.938 19.000 -0.003 0.000 1.282 154 A HN 0.600 nan 8.150 nan 0.000 0.401 155 L N 2.081 123.095 121.223 -0.348 0.000 2.322 155 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 155 L C -0.944 175.675 176.870 -0.420 0.000 1.014 155 L CA -0.726 53.828 54.840 -0.477 0.000 0.815 155 L CB 1.569 43.238 42.059 -0.650 0.000 1.247 155 L HN 0.935 nan 8.230 nan 0.000 0.421 156 M N 3.589 122.914 119.600 -0.458 0.000 2.528 156 M HA 0.411 4.891 4.480 -0.000 0.000 0.321 156 M C -1.477 174.894 176.300 0.118 0.000 1.153 156 M CA -0.289 54.831 55.300 -0.300 0.000 0.951 156 M CB 2.041 34.161 32.600 -0.799 0.000 1.705 156 M HN 0.241 nan 8.290 nan 0.000 0.451 157 Y N 0.746 121.022 120.300 -0.040 0.000 2.331 157 Y HA 0.773 5.323 4.550 -0.000 0.000 0.338 157 Y C 0.466 176.493 175.900 0.212 0.000 0.992 157 Y CA -1.026 57.066 58.100 -0.014 0.000 1.121 157 Y CB 1.553 39.849 38.460 -0.273 0.000 1.184 157 Y HN 0.714 nan 8.280 nan 0.000 0.469 158 G N 1.944 110.908 108.800 0.273 0.000 2.695 158 G HA2 0.183 4.143 3.960 -0.000 0.000 0.290 158 G HA3 0.183 4.143 3.960 -0.000 0.000 0.290 158 G C -0.354 174.606 174.900 0.100 0.000 1.410 158 G CA -0.534 44.739 45.100 0.287 0.000 0.844 158 G HN 0.488 nan 8.290 nan 0.000 0.478 159 D N -0.882 119.582 120.400 0.107 0.000 2.324 159 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 159 D C 0.022 176.427 176.300 0.175 0.000 0.984 159 D CA 0.684 54.745 54.000 0.101 0.000 0.885 159 D CB 0.663 41.500 40.800 0.063 0.000 0.996 159 D HN 0.452 nan 8.370 nan 0.000 0.505 160 E N 0.942 121.213 120.200 0.118 0.000 2.795 160 E HA 0.216 4.566 4.350 -0.000 0.000 0.226 160 E C 0.891 177.508 176.600 0.028 0.000 1.088 160 E CA -0.194 56.251 56.400 0.076 0.000 0.812 160 E CB 1.578 31.313 29.700 0.059 0.000 1.328 160 E HN 0.125 nan 8.360 nan 0.000 0.410 161 L N 1.996 123.239 121.223 0.033 0.000 2.109 161 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 161 L C -0.794 176.057 176.870 -0.032 0.000 1.086 161 L CA 1.087 55.906 54.840 -0.035 0.000 0.760 161 L CB -1.137 40.905 42.059 -0.027 0.000 0.910 161 L HN 0.300 nan 8.230 nan 0.000 0.437 162 P HA -0.174 nan 4.420 nan 0.000 0.215 162 P C 1.482 178.835 177.300 0.088 0.000 1.153 162 P CA 1.782 64.892 63.100 0.016 0.000 0.853 162 P CB 0.044 31.737 31.700 -0.011 0.000 0.788 163 A N -1.271 121.590 122.820 0.069 0.000 1.968 163 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 163 A C 2.148 179.793 177.584 0.102 0.000 1.169 163 A CA 2.036 54.136 52.037 0.106 0.000 0.638 163 A CB -1.709 17.347 19.000 0.093 0.000 0.812 163 A HN 0.154 nan 8.150 nan 0.000 0.446 164 T N -1.689 112.882 114.554 0.028 0.000 2.857 164 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 164 T C 1.773 176.465 174.700 -0.014 0.000 1.048 164 T CA 1.427 63.502 62.100 -0.042 0.000 1.139 164 T CB -0.405 68.267 68.868 -0.327 0.000 0.874 164 T HN 0.573 nan 8.240 nan 0.000 0.455 165 Y N 2.339 122.556 120.300 -0.138 0.000 2.181 165 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 165 Y C 1.953 177.843 175.900 -0.016 0.000 1.146 165 Y CA 1.454 59.498 58.100 -0.094 0.000 1.164 165 Y CB -0.335 38.077 38.460 -0.079 0.000 0.982 165 Y HN 0.090 nan 8.280 nan 0.000 0.515 166 D N 0.219 120.675 120.400 0.094 0.000 2.178 166 D HA -0.184 4.456 4.640 -0.000 0.000 0.202 166 D C 2.295 178.502 176.300 -0.155 0.000 0.974 166 D CA 1.104 55.119 54.000 0.024 0.000 0.841 166 D CB -0.384 40.527 40.800 0.185 0.000 0.953 166 D HN 0.452 nan 8.370 nan 0.000 0.478 167 L N -0.612 120.490 121.223 -0.202 0.000 2.005 167 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 167 L C 2.100 178.692 176.870 -0.465 0.000 1.072 167 L CA 1.145 55.672 54.840 -0.521 0.000 0.744 167 L CB -0.196 41.627 42.059 -0.394 0.000 0.895 167 L HN -0.052 nan 8.230 nan 0.000 0.433 168 F N -0.000 119.721 119.950 -0.381 0.000 2.186 168 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 168 F C 2.769 178.445 175.800 -0.208 0.000 1.090 168 F CA 1.838 59.629 58.000 -0.348 0.000 1.307 168 F CB -0.903 37.741 39.000 -0.593 0.000 1.019 168 F HN 0.268 nan 8.300 nan 0.000 0.489 169 T N -2.175 112.268 114.554 -0.185 0.000 2.770 169 T HA -0.074 4.276 4.350 -0.000 0.000 0.258 169 T C 2.006 176.626 174.700 -0.133 0.000 1.039 169 T CA 0.685 62.671 62.100 -0.191 0.000 1.143 169 T CB -0.247 68.358 68.868 -0.438 0.000 0.866 169 T HN 0.009 nan 8.240 nan 0.000 0.428 170 K N 0.915 121.214 120.400 -0.168 0.000 1.973 170 K HA 0.073 4.393 4.320 -0.000 0.000 0.210 170 K C 2.586 179.087 176.600 -0.165 0.000 1.045 170 K CA 1.366 57.578 56.287 -0.126 0.000 0.937 170 K CB -1.168 31.288 32.500 -0.072 0.000 0.721 170 K HN 0.338 nan 8.250 nan 0.000 0.438 171 V N 1.257 120.994 119.914 -0.296 0.000 2.591 171 V HA -0.046 4.074 4.120 -0.000 0.000 0.249 171 V C 1.811 177.743 176.094 -0.269 0.000 1.053 171 V CA 1.090 63.206 62.300 -0.308 0.000 1.068 171 V CB -0.132 31.414 31.823 -0.462 0.000 0.689 171 V HN 0.218 nan 8.190 nan 0.000 0.462 172 L N 0.606 121.671 121.223 -0.263 0.000 2.513 172 L HA 0.487 4.827 4.340 -0.000 0.000 0.222 172 L C 1.781 178.587 176.870 -0.107 0.000 1.096 172 L CA 0.793 55.528 54.840 -0.175 0.000 0.857 172 L CB -0.239 41.721 42.059 -0.166 0.000 1.026 172 L HN 0.509 nan 8.230 nan 0.000 0.469 173 G N 0.243 109.009 108.800 -0.056 0.000 2.132 173 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 173 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 173 G C -0.060 174.805 174.900 -0.058 0.000 1.000 173 G CA -0.437 44.620 45.100 -0.071 0.000 0.693 173 G HN 0.107 nan 8.290 nan 0.000 0.515 174 F N 0.177 120.086 119.950 -0.068 0.000 2.377 174 F HA 0.685 5.212 4.527 0.000 0.000 0.328 174 F C 0.761 176.567 175.800 0.011 0.000 1.094 174 F CA -0.743 57.229 58.000 -0.047 0.000 1.093 174 F CB 0.850 39.809 39.000 -0.069 0.000 1.214 174 F HN 0.294 nan 8.300 nan 0.000 0.518 175 Y N 0.670 121.049 120.300 0.131 0.000 2.485 175 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 175 Y C -1.028 174.940 175.900 0.113 0.000 0.998 175 Y CA -1.721 56.425 58.100 0.076 0.000 1.059 175 Y CB 0.675 39.165 38.460 0.050 0.000 1.234 175 Y HN 0.468 nan 8.280 nan 0.000 0.461 176 L N 3.827 125.176 121.223 0.210 0.000 2.477 176 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 176 L C 0.504 177.463 176.870 0.149 0.000 1.157 176 L CA 0.540 55.494 54.840 0.190 0.000 0.889 176 L CB 1.133 43.390 42.059 0.330 0.000 1.158 176 L HN 1.143 nan 8.230 nan 0.000 0.473 177 A N 5.030 127.868 122.820 0.029 0.000 1.963 177 A HA 0.220 4.540 4.320 -0.000 0.000 0.207 177 A C 0.555 178.181 177.584 0.070 0.000 1.243 177 A CA 0.217 52.272 52.037 0.030 0.000 0.728 177 A CB 0.370 19.309 19.000 -0.102 0.000 0.895 177 A HN 0.728 nan 8.150 nan 0.000 0.467 178 E N -0.420 119.834 120.200 0.089 0.000 2.393 178 E HA 0.510 4.860 4.350 -0.000 0.000 0.273 178 E C -1.383 175.339 176.600 0.202 0.000 0.918 178 E CA -0.667 55.767 56.400 0.058 0.000 0.773 178 E CB 1.697 31.243 29.700 -0.257 0.000 1.275 178 E HN 0.578 nan 8.360 nan 0.000 0.451 179 Q N -1.057 118.846 119.800 0.171 0.000 2.522 179 Q HA 0.621 4.960 4.340 -0.000 0.000 0.285 179 Q C -1.627 174.470 176.000 0.162 0.000 0.982 179 Q CA -1.025 54.882 55.803 0.172 0.000 0.805 179 Q CB 2.170 30.962 28.738 0.090 0.000 1.457 179 Q HN 0.308 nan 8.270 nan 0.000 0.394 180 V N 1.680 121.674 119.914 0.132 0.000 2.525 180 V HA 0.645 4.765 4.120 -0.000 0.000 0.299 180 V C -1.854 174.276 176.094 0.061 0.000 1.034 180 V CA -0.506 61.871 62.300 0.128 0.000 0.863 180 V CB 1.361 33.268 31.823 0.140 0.000 0.999 180 V HN 0.712 nan 8.190 nan 0.000 0.423 181 L N 5.692 126.943 121.223 0.047 0.000 2.334 181 L HA 0.755 5.094 4.340 -0.000 0.000 0.270 181 L C 0.202 177.080 176.870 0.014 0.000 1.018 181 L CA -0.111 54.734 54.840 0.009 0.000 0.811 181 L CB 1.638 43.693 42.059 -0.006 0.000 1.271 181 L HN 0.984 nan 8.230 nan 0.000 0.443 182 D N -0.274 120.124 120.400 -0.004 0.000 2.567 182 D HA 0.145 4.785 4.640 -0.000 0.000 0.275 182 D C 0.772 177.068 176.300 -0.006 0.000 1.195 182 D CA -0.352 53.648 54.000 0.001 0.000 1.087 182 D CB 0.221 41.017 40.800 -0.005 0.000 1.165 182 D HN 0.531 nan 8.370 nan 0.000 0.609 183 E N -0.047 120.150 120.200 -0.004 0.000 2.333 183 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 183 E C 0.539 177.131 176.600 -0.014 0.000 1.007 183 E CA 1.020 57.416 56.400 -0.008 0.000 0.845 183 E CB -0.822 28.876 29.700 -0.004 0.000 0.766 183 E HN 0.588 nan 8.360 nan 0.000 0.507 184 N N 0.169 118.858 118.700 -0.019 0.000 2.392 184 N HA 0.138 4.878 4.740 -0.000 0.000 0.177 184 N C 0.749 176.241 175.510 -0.030 0.000 1.066 184 N CA 0.460 53.495 53.050 -0.025 0.000 0.895 184 N CB 0.681 39.150 38.487 -0.030 0.000 0.988 184 N HN 0.368 nan 8.380 nan 0.000 0.457 185 G N 0.541 109.322 108.800 -0.032 0.000 2.131 185 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 185 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 185 G C -0.119 174.749 174.900 -0.054 0.000 1.000 185 G CA -0.269 44.808 45.100 -0.038 0.000 0.680 185 G HN 0.210 nan 8.290 nan 0.000 0.514 186 T N 1.497 116.017 114.554 -0.056 0.000 2.780 186 T HA 0.434 4.784 4.350 -0.000 0.000 0.294 186 T C 0.813 175.466 174.700 -0.079 0.000 0.949 186 T CA -0.362 61.691 62.100 -0.078 0.000 1.074 186 T CB 0.804 69.623 68.868 -0.081 0.000 0.910 186 T HN 0.328 nan 8.240 nan 0.000 0.501 187 R N 3.049 123.485 120.500 -0.106 0.000 2.345 187 R HA 0.136 4.476 4.340 -0.000 0.000 0.331 187 R C 0.766 177.017 176.300 -0.083 0.000 1.067 187 R CA -0.205 55.837 56.100 -0.098 0.000 0.962 187 R CB 0.301 30.507 30.300 -0.156 0.000 0.987 187 R HN 0.436 nan 8.270 nan 0.000 0.451 188 V N 2.075 121.962 119.914 -0.045 0.000 3.052 188 V HA 0.076 4.196 4.120 -0.000 0.000 0.254 188 V C 0.648 176.722 176.094 -0.033 0.000 1.100 188 V CA 1.271 63.553 62.300 -0.029 0.000 1.112 188 V CB 0.205 32.027 31.823 -0.002 0.000 0.738 188 V HN 0.843 nan 8.190 nan 0.000 0.469 189 A N 0.426 123.226 122.820 -0.033 0.000 2.594 189 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 189 A C -1.304 176.239 177.584 -0.068 0.000 1.071 189 A CA -0.657 51.325 52.037 -0.091 0.000 0.685 189 A CB 1.563 20.534 19.000 -0.048 0.000 1.285 189 A HN 0.279 nan 8.150 nan 0.000 0.405 190 Q N 0.706 120.382 119.800 -0.206 0.000 2.271 190 Q HA 0.678 5.018 4.340 -0.000 0.000 0.268 190 Q C -2.031 173.779 176.000 -0.317 0.000 1.021 190 Q CA -0.509 55.240 55.803 -0.089 0.000 0.802 190 Q CB 1.682 30.428 28.738 0.014 0.000 1.282 190 Q HN 0.443 nan 8.270 nan 0.000 0.431 191 F N 2.693 122.578 119.950 -0.108 0.000 2.332 191 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 191 F C -0.516 175.218 175.800 -0.111 0.000 1.110 191 F CA -0.670 57.221 58.000 -0.182 0.000 1.087 191 F CB 1.105 39.905 39.000 -0.334 0.000 1.235 191 F HN 0.413 nan 8.300 nan 0.000 0.470 192 L N 2.716 123.925 121.223 -0.023 0.000 2.292 192 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 192 L C 0.392 177.260 176.870 -0.002 0.000 1.065 192 L CA -0.333 54.480 54.840 -0.046 0.000 0.806 192 L CB 1.514 43.470 42.059 -0.172 0.000 1.175 192 L HN 0.538 nan 8.230 nan 0.000 0.431 193 S N 1.605 117.169 115.700 -0.227 0.000 2.578 193 S HA 0.508 4.978 4.470 -0.000 0.000 0.301 193 S C 0.320 174.775 174.600 -0.242 0.000 1.091 193 S CA -0.528 57.488 58.200 -0.307 0.000 1.032 193 S CB 1.468 64.278 63.200 -0.650 0.000 1.064 193 S HN 0.536 nan 8.310 nan 0.000 0.508 194 L N 3.006 124.137 121.223 -0.154 0.000 2.537 194 L HA 0.475 4.815 4.340 -0.000 0.000 0.224 194 L C 1.169 178.009 176.870 -0.049 0.000 1.065 194 L CA 1.246 55.940 54.840 -0.243 0.000 0.860 194 L CB -0.218 41.636 42.059 -0.342 0.000 1.086 194 L HN 0.744 nan 8.230 nan 0.000 0.482 195 S N -2.213 113.495 115.700 0.015 0.000 4.406 195 S HA 0.136 4.606 4.470 -0.000 0.000 0.160 195 S C 1.108 175.731 174.600 0.039 0.000 0.981 195 S CA 0.459 58.694 58.200 0.057 0.000 1.170 195 S CB 0.645 63.831 63.200 -0.023 0.000 1.909 195 S HN 0.261 nan 8.310 nan 0.000 0.836 196 T N 0.187 114.688 114.554 -0.087 0.000 2.975 196 T HA 0.408 4.758 4.350 -0.000 0.000 0.257 196 T C 0.166 174.816 174.700 -0.084 0.000 1.003 196 T CA -0.152 61.825 62.100 -0.205 0.000 0.932 196 T CB -0.016 68.659 68.868 -0.322 0.000 1.087 196 T HN 0.050 nan 8.240 nan 0.000 0.512 197 K N 1.345 121.715 120.400 -0.050 0.000 2.295 197 K HA 0.599 4.919 4.320 -0.000 0.000 0.270 197 K C 1.483 178.079 176.600 -0.006 0.000 1.011 197 K CA 0.089 56.370 56.287 -0.010 0.000 0.953 197 K CB 0.735 33.218 32.500 -0.028 0.000 0.956 197 K HN 0.133 nan 8.250 nan 0.000 0.477 198 A N 2.767 125.618 122.820 0.052 0.000 1.986 198 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 198 A C 0.556 178.217 177.584 0.130 0.000 1.171 198 A CA 1.543 53.617 52.037 0.062 0.000 0.640 198 A CB -0.726 18.326 19.000 0.087 0.000 0.811 198 A HN 0.922 nan 8.150 nan 0.000 0.451 199 H N -4.148 114.858 119.070 -0.107 0.000 3.093 199 H HA 0.297 4.853 4.556 -0.000 0.000 0.312 199 H C -1.442 173.832 175.328 -0.091 0.000 1.213 199 H CA -0.242 55.744 56.048 -0.102 0.000 1.366 199 H CB -0.150 29.592 29.762 -0.033 0.000 1.998 199 H HN 0.083 nan 8.280 nan 0.000 0.522 200 D N 1.304 121.686 120.400 -0.030 0.000 2.423 200 D HA 0.272 4.912 4.640 -0.000 0.000 0.208 200 D C 0.147 176.502 176.300 0.092 0.000 1.068 200 D CA 0.545 54.565 54.000 0.032 0.000 0.860 200 D CB 1.559 42.488 40.800 0.214 0.000 0.992 200 D HN 0.227 nan 8.370 nan 0.000 0.504 201 V N -0.382 119.542 119.914 0.016 0.000 3.147 201 V HA 0.780 4.900 4.120 -0.000 0.000 0.299 201 V C -1.890 174.011 176.094 -0.321 0.000 1.302 201 V CA -0.675 61.529 62.300 -0.159 0.000 1.015 201 V CB 1.953 33.645 31.823 -0.217 0.000 1.086 201 V HN 0.007 nan 8.190 nan 0.000 0.437 202 A N 4.270 126.728 122.820 -0.604 0.000 2.594 202 A HA 0.957 5.276 4.320 -0.000 0.000 0.295 202 A C -1.939 175.067 177.584 -0.964 0.000 1.071 202 A CA -0.410 51.185 52.037 -0.736 0.000 0.685 202 A CB 1.671 20.157 19.000 -0.858 0.000 1.285 202 A HN 0.873 nan 8.150 nan 0.000 0.405 203 F N 0.545 120.162 119.950 -0.555 0.000 2.565 203 F HA 0.714 5.240 4.527 -0.000 0.000 0.313 203 F C -0.094 175.468 175.800 -0.396 0.000 1.091 203 F CA -0.503 57.269 58.000 -0.381 0.000 0.915 203 F CB 2.108 40.944 39.000 -0.273 0.000 1.208 203 F HN 0.409 nan 8.300 nan 0.000 0.453 204 I N 1.910 122.367 120.570 -0.189 0.000 2.608 204 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 204 I C -0.180 175.758 176.117 -0.298 0.000 1.049 204 I CA -0.851 60.246 61.300 -0.338 0.000 1.063 204 I CB 2.061 39.687 38.000 -0.623 0.000 1.248 204 I HN 0.641 nan 8.210 nan 0.000 0.424 205 H N 5.070 123.992 119.070 -0.247 0.000 2.871 205 H HA 0.152 4.708 4.556 -0.000 0.000 0.355 205 H C -1.462 173.805 175.328 -0.101 0.000 1.092 205 H CA 0.811 56.781 56.048 -0.130 0.000 1.420 205 H CB 0.651 30.362 29.762 -0.085 0.000 1.400 205 H HN 0.562 nan 8.280 nan 0.000 0.604 206 H N 3.434 121.937 119.070 -0.945 0.000 3.085 206 H HA 0.198 4.754 4.556 -0.000 0.000 0.356 206 H C -2.150 172.849 175.328 -0.548 0.000 1.178 206 H CA -1.396 54.308 56.048 -0.574 0.000 1.214 206 H CB 2.060 31.735 29.762 -0.146 0.000 1.881 206 H HN 0.376 nan 8.280 nan 0.000 0.538 207 P HA -0.085 nan 4.420 nan 0.000 0.217 207 P C -0.649 176.529 177.300 -0.203 0.000 1.150 207 P CA 1.085 63.971 63.100 -0.357 0.000 0.832 207 P CB 0.278 31.777 31.700 -0.335 0.000 0.787 208 E N 0.219 120.309 120.200 -0.183 0.000 2.174 208 E HA 0.272 4.622 4.350 -0.000 0.000 0.282 208 E C -0.511 176.154 176.600 0.107 0.000 0.992 208 E CA -0.872 55.537 56.400 0.016 0.000 0.803 208 E CB 1.197 30.935 29.700 0.064 0.000 1.090 208 E HN 0.064 nan 8.360 nan 0.000 0.396 209 K N 1.191 121.609 120.400 0.030 0.000 2.187 209 K HA 0.201 4.520 4.320 -0.000 0.000 0.247 209 K C 0.972 177.515 176.600 -0.095 0.000 1.019 209 K CA 0.422 56.694 56.287 -0.024 0.000 0.893 209 K CB 0.241 32.710 32.500 -0.052 0.000 1.025 209 K HN 0.893 nan 8.250 nan 0.000 0.500 210 G N 0.927 109.497 108.800 -0.384 0.000 2.180 210 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 210 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 210 G C -0.078 174.776 174.900 -0.077 0.000 0.989 210 G CA 0.269 45.079 45.100 -0.484 0.000 0.692 210 G HN 0.413 nan 8.290 nan 0.000 0.526 211 R N -0.221 120.342 120.500 0.105 0.000 2.594 211 R HA 0.429 4.768 4.340 -0.000 0.000 0.272 211 R C 0.264 176.656 176.300 0.154 0.000 1.074 211 R CA -0.570 55.590 56.100 0.102 0.000 1.105 211 R CB 1.017 31.335 30.300 0.030 0.000 1.008 211 R HN 0.300 nan 8.270 nan 0.000 0.472 212 L N 4.004 125.212 121.223 -0.025 0.000 2.305 212 L HA 0.180 4.519 4.340 -0.000 0.000 0.284 212 L C 1.061 177.792 176.870 -0.231 0.000 1.013 212 L CA -0.253 54.526 54.840 -0.101 0.000 0.819 212 L CB 1.266 43.269 42.059 -0.093 0.000 1.227 212 L HN 0.724 nan 8.230 nan 0.000 0.417 213 H N 5.736 124.550 119.070 -0.427 0.000 2.317 213 H HA 0.092 4.648 4.556 -0.000 0.000 0.304 213 H C -0.433 174.672 175.328 -0.372 0.000 1.067 213 H CA 1.247 56.950 56.048 -0.576 0.000 1.352 213 H CB 0.523 29.854 29.762 -0.719 0.000 1.398 213 H HN 0.783 nan 8.280 nan 0.000 0.510 214 H N -2.737 116.222 119.070 -0.185 0.000 3.024 214 H HA 0.313 4.869 4.556 -0.000 0.000 0.324 214 H C -1.862 173.379 175.328 -0.145 0.000 1.347 214 H CA -0.774 55.130 56.048 -0.239 0.000 1.182 214 H CB 0.835 30.388 29.762 -0.350 0.000 1.889 214 H HN -0.051 nan 8.280 nan 0.000 0.528 215 V N 2.146 122.100 119.914 0.067 0.000 2.417 215 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 215 V C 0.009 176.038 176.094 -0.108 0.000 1.024 215 V CA -0.359 61.934 62.300 -0.012 0.000 0.861 215 V CB 1.520 33.289 31.823 -0.089 0.000 0.985 215 V HN 0.832 nan 8.190 nan 0.000 0.436 216 S N 4.825 120.361 115.700 -0.274 0.000 2.651 216 S HA 0.797 5.267 4.470 -0.000 0.000 0.291 216 S C -0.931 173.341 174.600 -0.547 0.000 1.141 216 S CA -0.358 57.624 58.200 -0.363 0.000 1.027 216 S CB 1.277 64.092 63.200 -0.643 0.000 1.043 216 S HN 0.438 nan 8.310 nan 0.000 0.530 217 F N 0.816 120.917 119.950 0.251 0.000 2.547 217 F HA 0.316 4.842 4.527 -0.000 0.000 0.316 217 F C 0.401 176.391 175.800 0.317 0.000 1.121 217 F CA -0.769 57.408 58.000 0.295 0.000 0.911 217 F CB 1.178 40.336 39.000 0.264 0.000 1.179 217 F HN 0.581 nan 8.300 nan 0.000 0.443 218 H N 3.737 122.973 119.070 0.278 0.000 2.683 218 H HA 0.457 5.013 4.556 -0.000 0.000 0.339 218 H C -1.375 173.945 175.328 -0.013 0.000 1.081 218 H CA -0.118 55.928 56.048 -0.003 0.000 1.432 218 H CB 1.324 31.050 29.762 -0.059 0.000 1.462 218 H HN 0.524 nan 8.280 nan 0.000 0.557 219 L N 3.728 124.574 121.223 -0.629 0.000 2.341 219 L HA 0.144 4.484 4.340 -0.000 0.000 0.267 219 L C 1.338 177.845 176.870 -0.605 0.000 1.009 219 L CA -0.173 54.444 54.840 -0.372 0.000 0.819 219 L CB 1.857 43.807 42.059 -0.182 0.000 1.323 219 L HN 0.753 nan 8.230 nan 0.000 0.425 220 E N -0.266 119.779 120.200 -0.257 0.000 2.021 220 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 220 E C -0.071 176.473 176.600 -0.094 0.000 0.980 220 E CA 1.157 57.465 56.400 -0.154 0.000 0.803 220 E CB 0.321 30.016 29.700 -0.008 0.000 0.766 220 E HN 0.787 nan 8.360 nan 0.000 0.449 221 T N -3.873 110.654 114.554 -0.045 0.000 2.926 221 T HA 0.086 4.435 4.350 -0.000 0.000 0.289 221 T C 0.373 175.137 174.700 0.105 0.000 1.054 221 T CA -0.898 61.225 62.100 0.038 0.000 1.015 221 T CB 0.775 69.670 68.868 0.044 0.000 1.167 221 T HN 0.400 nan 8.240 nan 0.000 0.526 222 W N 0.622 121.896 121.300 -0.043 0.000 2.425 222 W HA -0.041 4.619 4.660 -0.000 0.000 0.277 222 W C 1.305 177.804 176.519 -0.033 0.000 1.231 222 W CA 1.131 58.459 57.345 -0.028 0.000 1.248 222 W CB 0.123 29.579 29.460 -0.006 0.000 1.117 222 W HN 0.898 nan 8.180 nan 0.000 0.568 223 E N 0.101 120.272 120.200 -0.047 0.000 2.371 223 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 223 E C 1.361 177.854 176.600 -0.178 0.000 1.012 223 E CA 0.826 57.120 56.400 -0.178 0.000 0.860 223 E CB 0.007 29.660 29.700 -0.079 0.000 0.811 223 E HN 0.090 nan 8.360 nan 0.000 0.502 224 D N -0.121 120.203 120.400 -0.126 0.000 2.194 224 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 224 D C 1.518 177.723 176.300 -0.158 0.000 0.964 224 D CA 0.446 54.370 54.000 -0.127 0.000 0.846 224 D CB 0.162 40.907 40.800 -0.093 0.000 0.962 224 D HN 0.102 nan 8.370 nan 0.000 0.490 225 L N 0.355 121.468 121.223 -0.183 0.000 2.156 225 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 225 L C 2.032 178.710 176.870 -0.319 0.000 1.095 225 L CA 0.795 55.509 54.840 -0.210 0.000 0.770 225 L CB -0.458 41.506 42.059 -0.158 0.000 0.914 225 L HN 0.067 nan 8.230 nan 0.000 0.439 226 L N -0.515 120.451 121.223 -0.429 0.000 2.072 226 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 226 L C 2.680 179.398 176.870 -0.254 0.000 1.079 226 L CA 1.574 56.180 54.840 -0.391 0.000 0.752 226 L CB -0.657 41.144 42.059 -0.430 0.000 0.906 226 L HN 0.241 nan 8.230 nan 0.000 0.436 227 R N -0.296 120.072 120.500 -0.220 0.000 2.081 227 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 227 R C 2.131 178.323 176.300 -0.180 0.000 1.131 227 R CA 1.510 57.504 56.100 -0.176 0.000 0.960 227 R CB -0.443 29.763 30.300 -0.157 0.000 0.856 227 R HN 0.483 nan 8.270 nan 0.000 0.436 228 A N 0.845 123.550 122.820 -0.192 0.000 1.877 228 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 228 A C 2.386 179.824 177.584 -0.244 0.000 1.186 228 A CA 1.751 53.657 52.037 -0.218 0.000 0.620 228 A CB -0.832 18.048 19.000 -0.200 0.000 0.822 228 A HN 0.565 nan 8.150 nan 0.000 0.443 229 A N -0.372 122.320 122.820 -0.214 0.000 2.015 229 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 229 A C 1.727 179.216 177.584 -0.159 0.000 1.163 229 A CA 1.726 53.652 52.037 -0.185 0.000 0.646 229 A CB -0.458 18.446 19.000 -0.161 0.000 0.806 229 A HN 0.482 nan 8.150 nan 0.000 0.448 230 D N 0.105 120.411 120.400 -0.157 0.000 2.117 230 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 230 D C 1.905 178.128 176.300 -0.127 0.000 0.982 230 D CA 0.865 54.789 54.000 -0.128 0.000 0.828 230 D CB -0.268 40.459 40.800 -0.122 0.000 0.967 230 D HN 0.436 nan 8.370 nan 0.000 0.464 231 L N 0.584 121.714 121.223 -0.155 0.000 2.191 231 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 231 L C 2.436 179.204 176.870 -0.171 0.000 1.103 231 L CA 0.481 55.224 54.840 -0.162 0.000 0.769 231 L CB -0.165 41.779 42.059 -0.191 0.000 0.908 231 L HN 0.032 nan 8.230 nan 0.000 0.438 232 I N -0.977 119.476 120.570 -0.195 0.000 2.202 232 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 232 I C 2.580 178.643 176.117 -0.090 0.000 1.091 232 I CA 1.152 62.349 61.300 -0.171 0.000 1.368 232 I CB -0.196 37.687 38.000 -0.195 0.000 1.058 232 I HN 0.181 nan 8.210 nan 0.000 0.410 233 S N 0.739 116.391 115.700 -0.081 0.000 2.359 233 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 233 S C 2.024 176.594 174.600 -0.051 0.000 1.035 233 S CA 1.525 59.693 58.200 -0.052 0.000 1.018 233 S CB -0.395 62.773 63.200 -0.053 0.000 0.876 233 S HN 0.310 nan 8.310 nan 0.000 0.448 234 M N 1.415 120.975 119.600 -0.066 0.000 2.073 234 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 234 M C 2.366 178.634 176.300 -0.053 0.000 1.070 234 M CA 1.998 57.261 55.300 -0.061 0.000 1.103 234 M CB -0.714 31.841 32.600 -0.074 0.000 1.321 234 M HN 0.549 nan 8.290 nan 0.000 0.405 235 T N -3.880 110.636 114.554 -0.062 0.000 3.148 235 T HA 0.042 4.392 4.350 -0.000 0.000 0.253 235 T C 0.378 175.063 174.700 -0.025 0.000 1.134 235 T CA 0.705 62.776 62.100 -0.049 0.000 1.051 235 T CB -0.324 68.504 68.868 -0.067 0.000 0.959 235 T HN 0.494 nan 8.240 nan 0.000 0.525 236 D N 0.640 121.027 120.400 -0.021 0.000 2.800 236 D HA -0.128 4.512 4.640 -0.000 0.000 0.232 236 D C -0.482 175.831 176.300 0.023 0.000 1.137 236 D CA 0.818 54.817 54.000 -0.002 0.000 0.718 236 D CB -1.568 39.230 40.800 -0.003 0.000 1.084 236 D HN 0.442 nan 8.370 nan 0.000 0.432 237 T N 0.299 114.873 114.554 0.032 0.000 2.899 237 T HA 0.391 4.740 4.350 -0.000 0.000 0.295 237 T C 0.429 175.208 174.700 0.131 0.000 1.033 237 T CA -0.333 61.825 62.100 0.098 0.000 1.084 237 T CB 1.063 69.990 68.868 0.099 0.000 0.979 237 T HN 0.082 nan 8.240 nan 0.000 0.532 238 S N 2.082 117.906 115.700 0.207 0.000 2.523 238 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 238 S C -0.107 174.725 174.600 0.387 0.000 1.281 238 S CA -0.656 57.694 58.200 0.251 0.000 1.050 238 S CB 0.323 63.662 63.200 0.233 0.000 0.937 238 S HN 0.576 nan 8.310 nan 0.000 0.492 239 I N 1.829 122.582 120.570 0.305 0.000 2.412 239 I HA 0.256 4.425 4.170 -0.000 0.000 0.296 239 I C 0.503 176.826 176.117 0.343 0.000 0.987 239 I CA -0.469 61.011 61.300 0.301 0.000 1.180 239 I CB 1.743 39.844 38.000 0.168 0.000 1.340 239 I HN 0.657 nan 8.210 nan 0.000 0.455 240 D N 5.772 126.363 120.400 0.319 0.000 2.290 240 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 240 D C -0.035 176.411 176.300 0.242 0.000 0.967 240 D CA 1.001 55.207 54.000 0.343 0.000 0.893 240 D CB 0.447 41.357 40.800 0.184 0.000 1.037 240 D HN 0.406 nan 8.370 nan 0.000 0.477 241 I N 0.581 121.278 120.570 0.212 0.000 2.571 241 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 241 I C 0.524 176.671 176.117 0.049 0.000 1.134 241 I CA -0.808 60.535 61.300 0.071 0.000 1.052 241 I CB 1.425 39.408 38.000 -0.028 0.000 1.237 241 I HN 0.104 nan 8.210 nan 0.000 0.435 242 G N 6.825 115.645 108.800 0.033 0.000 2.504 242 G HA2 0.115 4.075 3.960 -0.000 0.000 0.291 242 G HA3 0.115 4.075 3.960 -0.000 0.000 0.291 242 G C -2.629 172.298 174.900 0.044 0.000 1.345 242 G CA -0.621 44.499 45.100 0.033 0.000 1.090 242 G HN 0.411 nan 8.290 nan 0.000 0.591 243 P HA 0.262 nan 4.420 nan 0.000 0.266 243 P C -0.041 177.459 177.300 0.334 0.000 1.215 243 P CA 0.494 63.675 63.100 0.135 0.000 0.763 243 P CB 1.226 32.867 31.700 -0.099 0.000 0.806 244 T N 2.405 117.160 114.554 0.334 0.000 2.637 244 T HA 0.505 4.855 4.350 -0.000 0.000 0.303 244 T C -1.617 173.149 174.700 0.111 0.000 1.288 244 T CA -0.787 61.500 62.100 0.312 0.000 1.040 244 T CB 1.114 70.097 68.868 0.191 0.000 1.644 244 T HN 0.259 nan 8.240 nan 0.000 0.480 245 R N 0.843 121.286 120.500 -0.096 0.000 2.628 245 R HA 0.457 4.797 4.340 -0.000 0.000 0.288 245 R C -1.112 175.033 176.300 -0.257 0.000 0.980 245 R CA -0.556 55.390 56.100 -0.257 0.000 0.891 245 R CB 0.879 30.964 30.300 -0.358 0.000 1.188 245 R HN 0.715 nan 8.270 nan 0.000 0.450 246 H N 1.657 120.621 119.070 -0.177 0.000 2.562 246 H HA 0.124 4.680 4.556 -0.000 0.000 0.352 246 H C 1.043 176.126 175.328 -0.408 0.000 1.125 246 H CA 0.723 56.601 56.048 -0.283 0.000 1.379 246 H CB 1.947 31.528 29.762 -0.301 0.000 1.464 246 H HN 0.945 nan 8.280 nan 0.000 0.563 247 G N 3.181 111.748 108.800 -0.388 0.000 2.394 247 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 247 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 247 G C 0.710 174.924 174.900 -1.145 0.000 1.176 247 G CA -0.019 44.669 45.100 -0.687 0.000 0.786 247 G HN 0.429 nan 8.290 nan 0.000 0.533 248 L N 1.498 122.005 121.223 -1.193 0.000 2.380 248 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 248 L C 1.864 178.258 176.870 -0.792 0.000 1.138 248 L CA 0.720 54.891 54.840 -1.115 0.000 0.832 248 L CB 1.039 42.368 42.059 -1.217 0.000 1.124 248 L HN 0.585 nan 8.230 nan 0.000 0.454 249 T N -1.086 113.076 114.554 -0.652 0.000 10.222 249 T HA -0.418 3.932 4.350 -0.000 0.000 0.382 249 T C 0.688 175.287 174.700 -0.168 0.000 1.698 249 T CA 1.493 63.382 62.100 -0.352 0.000 2.662 249 T CB -1.658 67.049 68.868 -0.268 0.000 2.712 249 T HN 0.995 nan 8.240 nan 0.000 1.066 250 H N 0.836 119.810 119.070 -0.160 0.000 2.921 250 H HA -0.069 4.487 4.556 -0.000 0.000 0.281 250 H C 0.834 176.114 175.328 -0.081 0.000 1.165 250 H CA 0.642 56.577 56.048 -0.189 0.000 1.151 250 H CB -1.577 28.071 29.762 -0.190 0.000 1.311 250 H HN 1.186 nan 8.280 nan 0.000 0.361 251 G N 0.439 109.314 108.800 0.125 0.000 2.448 251 G HA2 0.471 4.431 3.960 -0.000 0.000 0.285 251 G HA3 0.471 4.431 3.960 -0.000 0.000 0.285 251 G C -0.318 174.678 174.900 0.159 0.000 1.176 251 G CA -0.908 44.342 45.100 0.250 0.000 0.852 251 G HN 0.084 nan 8.290 nan 0.000 0.530 252 K N 0.466 120.970 120.400 0.173 0.000 2.249 252 K HA 0.584 4.904 4.320 -0.000 0.000 0.280 252 K C 0.233 176.962 176.600 0.216 0.000 1.033 252 K CA -0.171 56.200 56.287 0.140 0.000 0.946 252 K CB 1.649 34.285 32.500 0.227 0.000 1.005 252 K HN 0.462 nan 8.250 nan 0.000 0.469 253 T N 1.922 116.523 114.554 0.078 0.000 2.868 253 T HA 0.681 5.030 4.350 -0.000 0.000 0.306 253 T C -1.551 173.144 174.700 -0.008 0.000 1.224 253 T CA -0.763 61.359 62.100 0.037 0.000 1.012 253 T CB 0.664 69.380 68.868 -0.253 0.000 1.221 253 T HN 0.440 nan 8.240 nan 0.000 0.499 254 I N 3.155 123.770 120.570 0.076 0.000 2.569 254 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 254 I C -1.447 174.877 176.117 0.346 0.000 1.088 254 I CA -0.963 60.416 61.300 0.131 0.000 1.047 254 I CB 2.024 40.117 38.000 0.156 0.000 1.237 254 I HN 0.530 nan 8.210 nan 0.000 0.421 255 Y N 6.137 126.559 120.300 0.203 0.000 2.352 255 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 255 Y C -0.262 175.704 175.900 0.110 0.000 0.992 255 Y CA -1.607 56.535 58.100 0.069 0.000 1.100 255 Y CB 1.568 40.037 38.460 0.015 0.000 1.192 255 Y HN 0.415 nan 8.280 nan 0.000 0.458 256 F N 0.419 120.318 119.950 -0.084 0.000 2.686 256 F HA 0.804 5.330 4.527 -0.000 0.000 0.311 256 F C -2.135 173.461 175.800 -0.341 0.000 1.128 256 F CA -2.289 55.633 58.000 -0.129 0.000 0.946 256 F CB 1.056 40.087 39.000 0.052 0.000 1.336 256 F HN 0.099 nan 8.300 nan 0.000 0.457 257 F N 0.930 120.936 119.950 0.094 0.000 2.470 257 F HA 0.486 5.013 4.527 -0.000 0.000 0.329 257 F C 0.136 175.857 175.800 -0.131 0.000 1.072 257 F CA -0.620 57.332 58.000 -0.080 0.000 0.989 257 F CB 1.246 40.210 39.000 -0.059 0.000 1.193 257 F HN 0.655 nan 8.300 nan 0.000 0.481 258 D N 1.066 121.360 120.400 -0.177 0.000 2.432 258 D HA 0.304 4.944 4.640 -0.000 0.000 0.258 258 D C -2.258 173.882 176.300 -0.268 0.000 1.146 258 D CA -2.289 51.315 54.000 -0.660 0.000 1.015 258 D CB 0.249 40.529 40.800 -0.867 0.000 1.107 258 D HN 0.127 nan 8.370 nan 0.000 0.529 259 P HA -0.082 nan 4.420 nan 0.000 0.218 259 P C 0.760 178.015 177.300 -0.075 0.000 1.146 259 P CA 1.262 64.298 63.100 -0.106 0.000 0.813 259 P CB 0.155 31.809 31.700 -0.076 0.000 0.778 260 S N -2.468 113.187 115.700 -0.075 0.000 2.575 260 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 260 S C 1.600 176.175 174.600 -0.042 0.000 0.966 260 S CA 0.614 58.784 58.200 -0.050 0.000 0.911 260 S CB -0.261 62.917 63.200 -0.036 0.000 0.780 260 S HN 0.329 nan 8.310 nan 0.000 0.514 261 G N 2.036 110.822 108.800 -0.023 0.000 2.195 261 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 261 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 261 G C -0.119 174.859 174.900 0.130 0.000 0.984 261 G CA -0.464 44.649 45.100 0.020 0.000 0.633 261 G HN 0.440 nan 8.290 nan 0.000 0.525 262 N N 0.706 119.428 118.700 0.038 0.000 2.458 262 N HA 0.236 4.975 4.740 -0.000 0.000 0.258 262 N C 0.480 175.958 175.510 -0.052 0.000 1.219 262 N CA 0.107 53.154 53.050 -0.005 0.000 0.902 262 N CB 0.680 39.158 38.487 -0.015 0.000 1.076 262 N HN 0.508 nan 8.380 nan 0.000 0.455 263 R N 1.912 122.303 120.500 -0.181 0.000 2.349 263 R HA 0.214 4.553 4.340 -0.000 0.000 0.299 263 R C -0.691 175.376 176.300 -0.389 0.000 1.027 263 R CA -0.306 55.507 56.100 -0.478 0.000 0.958 263 R CB 0.493 30.403 30.300 -0.650 0.000 1.047 263 R HN 0.619 nan 8.270 nan 0.000 0.468 264 N N 1.925 120.261 118.700 -0.605 0.000 2.314 264 N HA 0.157 4.897 4.740 -0.000 0.000 0.304 264 N C -1.411 173.782 175.510 -0.529 0.000 1.073 264 N CA -0.711 52.048 53.050 -0.485 0.000 0.822 264 N CB 2.312 40.395 38.487 -0.674 0.000 1.280 264 N HN 0.535 nan 8.380 nan 0.000 0.489 265 E N 1.802 121.939 120.200 -0.105 0.000 2.227 265 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 265 E C -1.765 175.087 176.600 0.420 0.000 0.907 265 E CA -0.755 55.746 56.400 0.169 0.000 0.786 265 E CB 2.113 31.841 29.700 0.046 0.000 1.191 265 E HN 0.184 nan 8.360 nan 0.000 0.411 266 V N 5.647 125.880 119.914 0.533 0.000 2.638 266 V HA 0.688 4.807 4.120 -0.000 0.000 0.306 266 V C -1.488 174.887 176.094 0.468 0.000 1.052 266 V CA -0.440 62.164 62.300 0.506 0.000 0.885 266 V CB 1.258 33.349 31.823 0.447 0.000 0.999 266 V HN 0.638 nan 8.190 nan 0.000 0.424 267 F N 5.880 125.927 119.950 0.162 0.000 2.686 267 F HA 0.919 5.446 4.527 -0.000 0.000 0.311 267 F C -0.668 175.145 175.800 0.021 0.000 1.128 267 F CA -1.248 56.831 58.000 0.132 0.000 0.946 267 F CB 0.819 39.950 39.000 0.217 0.000 1.336 267 F HN 0.707 nan 8.300 nan 0.000 0.457 268 C N -0.236 118.840 119.300 -0.374 0.000 3.080 268 C HA 0.902 5.362 4.460 -0.000 0.000 0.307 268 C C 0.655 175.591 174.990 -0.090 0.000 1.311 268 C CA -0.602 58.123 59.018 -0.488 0.000 1.533 268 C CB 1.177 28.769 27.740 -0.247 0.000 1.970 268 C HN 2.257 nan 8.230 nan 0.000 0.467 269 G N 1.449 110.248 108.800 -0.002 0.000 2.491 269 G HA2 0.391 4.351 3.960 -0.000 0.000 0.246 269 G HA3 0.391 4.351 3.960 -0.000 0.000 0.246 269 G C 0.432 175.455 174.900 0.204 0.000 0.174 269 G CA 0.658 45.842 45.100 0.140 0.000 1.114 269 G HN 1.762 nan 8.290 nan 0.000 0.515 270 G N 1.580 110.553 108.800 0.289 0.000 2.857 270 G HA2 0.647 4.606 3.960 -0.000 0.000 0.217 270 G HA3 0.647 4.606 3.960 -0.000 0.000 0.217 270 G C -0.574 174.453 174.900 0.212 0.000 1.357 270 G CA -0.524 44.733 45.100 0.261 0.000 1.033 270 G HN 0.511 nan 8.290 nan 0.000 0.571 271 D N -0.582 119.922 120.400 0.174 0.000 2.253 271 D HA 0.482 5.122 4.640 -0.000 0.000 0.249 271 D C -0.518 175.875 176.300 0.154 0.000 1.049 271 D CA 0.010 54.105 54.000 0.158 0.000 0.929 271 D CB 1.415 42.274 40.800 0.098 0.000 1.176 271 D HN 0.384 nan 8.370 nan 0.000 0.437 272 Y N -0.951 119.386 120.300 0.060 0.000 2.534 272 Y HA 0.618 5.168 4.550 -0.000 0.000 0.329 272 Y C -0.190 175.679 175.900 -0.051 0.000 1.154 272 Y CA -0.962 57.127 58.100 -0.018 0.000 1.192 272 Y CB 1.158 39.595 38.460 -0.039 0.000 1.275 272 Y HN 0.387 nan 8.280 nan 0.000 0.491 273 N N -0.303 118.277 118.700 -0.200 0.000 2.934 273 N HA 0.404 5.143 4.740 -0.000 0.000 0.253 273 N C -2.322 172.905 175.510 -0.472 0.000 1.466 273 N CA -0.823 51.940 53.050 -0.479 0.000 0.858 273 N CB 2.155 40.537 38.487 -0.176 0.000 1.459 273 N HN 0.710 nan 8.380 nan 0.000 0.532 274 Y N -1.233 118.753 120.300 -0.524 0.000 2.553 274 Y HA 0.375 4.925 4.550 -0.000 0.000 0.347 274 Y C -1.738 173.931 175.900 -0.384 0.000 1.019 274 Y CA -1.591 56.367 58.100 -0.237 0.000 1.032 274 Y CB 2.319 40.697 38.460 -0.136 0.000 1.284 274 Y HN 0.372 nan 8.280 nan 0.000 0.466 275 P HA -0.226 nan 4.420 nan 0.000 0.218 275 P C 0.742 177.827 177.300 -0.358 0.000 1.150 275 P CA 2.193 64.701 63.100 -0.986 0.000 0.841 275 P CB 0.239 31.596 31.700 -0.572 0.000 0.784 276 D N -2.924 117.435 120.400 -0.068 0.000 2.355 276 D HA -0.104 4.536 4.640 -0.000 0.000 0.218 276 D C 0.476 176.876 176.300 0.168 0.000 1.004 276 D CA 0.279 54.310 54.000 0.051 0.000 0.880 276 D CB -1.055 39.778 40.800 0.055 0.000 0.911 276 D HN 0.292 nan 8.370 nan 0.000 0.528 277 H N 0.826 119.919 119.070 0.038 0.000 2.629 277 H HA 0.206 4.762 4.556 -0.000 0.000 0.357 277 H C 0.172 175.545 175.328 0.075 0.000 1.121 277 H CA -0.332 55.755 56.048 0.065 0.000 1.406 277 H CB 1.171 30.991 29.762 0.097 0.000 1.456 277 H HN -0.132 nan 8.280 nan 0.000 0.579 278 K N 3.767 124.258 120.400 0.151 0.000 2.270 278 K HA 0.127 4.447 4.320 -0.000 0.000 0.276 278 K C -2.073 174.610 176.600 0.138 0.000 1.023 278 K CA -1.589 54.766 56.287 0.113 0.000 0.955 278 K CB 0.419 32.949 32.500 0.050 0.000 0.975 278 K HN 0.449 nan 8.250 nan 0.000 0.471 279 P HA -0.085 nan 4.420 nan 0.000 0.265 279 P C -0.377 176.975 177.300 0.086 0.000 1.193 279 P CA -0.225 62.954 63.100 0.132 0.000 0.765 279 P CB 0.676 32.456 31.700 0.133 0.000 0.823 280 V N 3.617 123.579 119.914 0.081 0.000 2.555 280 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 280 V C -0.240 175.896 176.094 0.070 0.000 1.044 280 V CA 0.506 62.840 62.300 0.057 0.000 1.026 280 V CB 0.196 32.060 31.823 0.070 0.000 0.981 280 V HN 0.643 nan 8.190 nan 0.000 0.480 281 T N 6.866 121.419 114.554 -0.001 0.000 2.823 281 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 281 T C -1.073 173.549 174.700 -0.130 0.000 0.998 281 T CA -0.037 62.062 62.100 -0.001 0.000 0.994 281 T CB 1.127 69.974 68.868 -0.036 0.000 0.960 281 T HN 0.798 nan 8.240 nan 0.000 0.448 282 W N 1.548 122.818 121.300 -0.050 0.000 2.844 282 W HA 0.538 5.197 4.660 -0.000 0.000 0.340 282 W C 0.254 176.755 176.519 -0.030 0.000 1.093 282 W CA -0.643 56.673 57.345 -0.049 0.000 1.212 282 W CB 1.648 31.058 29.460 -0.083 0.000 1.422 282 W HN 0.746 nan 8.180 nan 0.000 0.515 283 T N -2.152 112.493 114.554 0.152 0.000 2.945 283 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 283 T C 0.681 175.459 174.700 0.129 0.000 1.025 283 T CA -0.478 61.681 62.100 0.097 0.000 1.039 283 T CB 1.640 70.523 68.868 0.025 0.000 1.068 283 T HN 0.343 nan 8.240 nan 0.000 0.497 284 T N 1.013 115.618 114.554 0.084 0.000 2.833 284 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 284 T C 1.615 176.362 174.700 0.079 0.000 1.054 284 T CA 1.815 63.962 62.100 0.077 0.000 1.135 284 T CB -0.687 68.212 68.868 0.052 0.000 0.869 284 T HN 0.866 nan 8.240 nan 0.000 0.466 285 D N 0.013 120.453 120.400 0.067 0.000 2.348 285 D HA -0.086 4.553 4.640 -0.000 0.000 0.216 285 D C 1.075 177.426 176.300 0.084 0.000 0.970 285 D CA 0.598 54.635 54.000 0.062 0.000 0.889 285 D CB 0.012 40.837 40.800 0.041 0.000 0.912 285 D HN 0.347 nan 8.370 nan 0.000 0.524 286 Q N 0.274 120.149 119.800 0.125 0.000 2.182 286 Q HA 0.160 4.500 4.340 -0.000 0.000 0.270 286 Q C 1.612 177.727 176.000 0.192 0.000 0.861 286 Q CA -0.433 55.482 55.803 0.187 0.000 1.098 286 Q CB 0.890 29.796 28.738 0.280 0.000 1.188 286 Q HN 0.240 nan 8.270 nan 0.000 0.464 287 L N 0.154 121.446 121.223 0.115 0.000 2.042 287 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 287 L C 1.939 178.795 176.870 -0.023 0.000 1.076 287 L CA 2.155 57.027 54.840 0.053 0.000 0.749 287 L CB -1.129 40.972 42.059 0.069 0.000 0.893 287 L HN 0.354 nan 8.230 nan 0.000 0.432 288 G N -0.384 108.435 108.800 0.031 0.000 2.514 288 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 288 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 288 G C 1.776 176.664 174.900 -0.019 0.000 1.198 288 G CA 1.039 46.158 45.100 0.032 0.000 0.780 288 G HN 0.338 nan 8.290 nan 0.000 0.565 289 K N 0.511 120.933 120.400 0.036 0.000 2.057 289 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 289 K C 2.840 179.299 176.600 -0.235 0.000 1.049 289 K CA 1.177 57.486 56.287 0.038 0.000 0.931 289 K CB -0.343 32.301 32.500 0.240 0.000 0.714 289 K HN 0.215 nan 8.250 nan 0.000 0.440 290 A N 1.154 123.748 122.820 -0.377 0.000 1.986 290 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 290 A C 1.894 178.987 177.584 -0.819 0.000 1.171 290 A CA 1.461 52.915 52.037 -0.972 0.000 0.640 290 A CB -0.360 18.373 19.000 -0.445 0.000 0.811 290 A HN 0.289 nan 8.150 nan 0.000 0.451 291 I N -2.703 117.466 120.570 -0.668 0.000 2.685 291 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 291 I C -0.156 175.429 176.117 -0.886 0.000 1.102 291 I CA 0.640 61.377 61.300 -0.938 0.000 1.442 291 I CB -1.001 36.096 38.000 -1.506 0.000 1.194 291 I HN 0.191 nan 8.210 nan 0.000 0.448 292 F N 0.388 120.239 119.950 -0.165 0.000 2.359 292 F HA 0.278 4.805 4.527 -0.000 0.000 0.370 292 F C 1.076 176.846 175.800 -0.049 0.000 1.077 292 F CA -1.291 56.655 58.000 -0.090 0.000 1.136 292 F CB -0.104 38.845 39.000 -0.085 0.000 1.387 292 F HN -0.089 nan 8.300 nan 0.000 0.468 293 Y N 1.994 122.233 120.300 -0.101 0.000 2.114 293 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 293 Y C 2.380 178.259 175.900 -0.034 0.000 1.165 293 Y CA 2.210 60.234 58.100 -0.126 0.000 1.148 293 Y CB -0.130 38.176 38.460 -0.256 0.000 0.972 293 Y HN 0.470 nan 8.280 nan 0.000 0.504 294 H N -0.670 118.482 119.070 0.137 0.000 2.428 294 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 294 H C 1.511 176.843 175.328 0.007 0.000 1.062 294 H CA 1.560 57.626 56.048 0.029 0.000 1.350 294 H CB -0.169 29.646 29.762 0.088 0.000 1.403 294 H HN 0.531 nan 8.280 nan 0.000 0.533 295 D N 0.454 120.948 120.400 0.158 0.000 2.338 295 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 295 D C 0.627 176.978 176.300 0.084 0.000 0.997 295 D CA 0.051 54.111 54.000 0.100 0.000 0.880 295 D CB 0.420 41.262 40.800 0.071 0.000 0.980 295 D HN 0.094 nan 8.370 nan 0.000 0.509 296 R N 0.463 121.022 120.500 0.099 0.000 3.863 296 R HA -0.171 4.169 4.340 -0.000 0.000 0.313 296 R C 0.072 176.432 176.300 0.100 0.000 1.202 296 R CA 0.664 56.812 56.100 0.079 0.000 0.852 296 R CB -2.318 28.005 30.300 0.038 0.000 1.292 296 R HN 0.464 nan 8.270 nan 0.000 0.519 297 I N -3.884 116.772 120.570 0.143 0.000 2.969 297 I HA 0.528 4.698 4.170 -0.000 0.000 0.307 297 I C -0.464 175.806 176.117 0.255 0.000 1.149 297 I CA -1.506 59.881 61.300 0.145 0.000 1.008 297 I CB 1.903 39.963 38.000 0.099 0.000 1.232 297 I HN -0.122 nan 8.210 nan 0.000 0.435 298 L N 3.445 124.812 121.223 0.239 0.000 2.292 298 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 298 L C 0.215 177.263 176.870 0.297 0.000 1.065 298 L CA -0.467 54.583 54.840 0.350 0.000 0.806 298 L CB 0.987 43.216 42.059 0.283 0.000 1.175 298 L HN 0.650 nan 8.230 nan 0.000 0.431 299 N N 2.606 121.506 118.700 0.332 0.000 2.452 299 N HA -0.050 4.690 4.740 -0.000 0.000 0.266 299 N C 1.058 176.785 175.510 0.362 0.000 1.175 299 N CA 0.080 53.248 53.050 0.196 0.000 0.945 299 N CB 0.987 39.525 38.487 0.086 0.000 1.063 299 N HN 0.704 nan 8.380 nan 0.000 0.472 300 E N 4.170 124.515 120.200 0.241 0.000 2.086 300 E HA -0.284 4.066 4.350 -0.000 0.000 0.205 300 E C 0.845 177.598 176.600 0.255 0.000 1.027 300 E CA 1.390 57.926 56.400 0.227 0.000 0.830 300 E CB -0.201 29.587 29.700 0.148 0.000 0.751 300 E HN 0.604 nan 8.360 nan 0.000 0.456 301 R N -0.202 120.443 120.500 0.243 0.000 2.307 301 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 301 R C 2.105 178.577 176.300 0.287 0.000 1.000 301 R CA 0.865 57.099 56.100 0.222 0.000 1.023 301 R CB -0.379 30.035 30.300 0.189 0.000 0.908 301 R HN 0.299 nan 8.270 nan 0.000 0.473 302 F N 0.862 120.990 119.950 0.298 0.000 2.134 302 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 302 F C 1.929 177.978 175.800 0.415 0.000 1.097 302 F CA 1.432 59.690 58.000 0.430 0.000 1.264 302 F CB 0.040 39.421 39.000 0.635 0.000 1.001 302 F HN -0.129 nan 8.300 nan 0.000 0.479 303 M N 0.574 120.196 119.600 0.036 0.000 2.435 303 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 303 M C 2.215 178.550 176.300 0.059 0.000 1.104 303 M CA 1.551 56.818 55.300 -0.054 0.000 1.140 303 M CB -0.965 31.766 32.600 0.219 0.000 1.372 303 M HN 0.424 nan 8.290 nan 0.000 0.456 304 T N -1.714 112.893 114.554 0.088 0.000 2.814 304 T HA 0.064 4.414 4.350 -0.000 0.000 0.254 304 T C 0.903 175.603 174.700 -0.001 0.000 1.037 304 T CA 0.190 62.337 62.100 0.077 0.000 1.143 304 T CB -0.773 68.151 68.868 0.094 0.000 0.866 304 T HN 0.080 nan 8.240 nan 0.000 0.431 305 V N 3.583 123.482 119.914 -0.025 0.000 2.439 305 V HA 0.419 4.538 4.120 -0.000 0.000 0.271 305 V C -0.235 175.744 176.094 -0.190 0.000 1.040 305 V CA -0.421 61.843 62.300 -0.060 0.000 1.002 305 V CB 0.192 32.029 31.823 0.023 0.000 1.000 305 V HN 0.293 nan 8.190 nan 0.000 0.477 306 L N 4.115 125.229 121.223 -0.182 0.000 2.223 306 L HA 0.862 5.201 4.340 -0.000 0.000 0.243 306 L C 0.043 176.825 176.870 -0.148 0.000 1.105 306 L CA -0.184 54.500 54.840 -0.261 0.000 0.943 306 L CB 2.062 43.941 42.059 -0.300 0.000 1.542 306 L HN 0.757 nan 8.230 nan 0.000 0.437 307 T N 0.000 114.469 114.554 -0.141 0.000 3.816 307 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 307 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 307 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 307 T HN 0.000 nan 8.240 nan 0.000 0.658