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 2ps1_1_B DATA FIRST_RESID 2 DATA SEQUENCE IMLEDYQKNF LELAIECQAL RFGSFKLKSG RESPYFFNLG LFNTGKLLSN DATA SEQUENCE LATAYAIAII QSDLKFDVIF GPAYKGIPLA AIVCVKLAEI GGSKFQNIQY DATA SEQUENCE AFNRKEAKDH GEGGIIVGSA LENKRILIID DVMTAGTAIN EAFEIISNAK DATA SEQUENCE GQVVGSIIAL DRQEVVSTDD KEGLSATQTV SKKYGIPVLS IVSLIHIITY DATA SEQUENCE LEGRITAEEK SKIEQYLQTY GASA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.153 176.117 0.060 0.000 1.063 2 I CA 0.000 61.345 61.300 0.075 0.000 1.566 2 I CB 0.000 38.027 38.000 0.046 0.000 1.214 3 M N 3.634 123.259 119.600 0.042 0.000 2.066 3 M HA 0.414 4.782 4.480 -0.185 0.000 0.340 3 M C -1.136 175.145 176.300 -0.032 0.000 1.053 3 M CA -0.515 54.792 55.300 0.011 0.000 0.983 3 M CB 1.127 33.733 32.600 0.011 0.000 1.520 3 M HN 0.081 nan 8.290 nan 0.000 0.428 4 L N 3.031 124.218 121.223 -0.060 0.000 2.334 4 L HA 0.321 4.550 4.340 -0.185 0.000 0.277 4 L C 0.727 177.514 176.870 -0.139 0.000 1.075 4 L CA 0.031 54.776 54.840 -0.158 0.000 0.804 4 L CB 0.589 42.559 42.059 -0.148 0.000 1.174 4 L HN 0.576 nan 8.230 nan 0.000 0.438 5 E N 1.197 121.265 120.200 -0.219 0.000 2.374 5 E HA 0.023 4.262 4.350 -0.185 0.000 0.260 5 E C -0.008 176.488 176.600 -0.173 0.000 1.101 5 E CA -0.511 55.792 56.400 -0.160 0.000 0.907 5 E CB 0.760 30.371 29.700 -0.150 0.000 1.014 5 E HN 0.494 nan 8.360 nan 0.000 0.427 6 D N 0.621 120.999 120.400 -0.035 0.000 2.123 6 D HA -0.204 4.325 4.640 -0.185 0.000 0.196 6 D C 1.765 178.068 176.300 0.006 0.000 0.992 6 D CA 1.444 55.446 54.000 0.003 0.000 0.833 6 D CB -0.220 40.614 40.800 0.056 0.000 0.954 6 D HN 0.578 nan 8.370 nan 0.000 0.455 7 Y N 0.524 120.812 120.300 -0.021 0.000 2.352 7 Y HA -0.063 4.375 4.550 -0.187 0.000 0.292 7 Y C 1.997 177.887 175.900 -0.017 0.000 1.136 7 Y CA 0.969 59.057 58.100 -0.019 0.000 1.227 7 Y CB -0.719 37.716 38.460 -0.041 0.000 0.991 7 Y HN -0.029 nan 8.280 nan 0.000 0.545 8 Q N 1.036 120.396 119.800 -0.734 0.000 2.049 8 Q HA -0.114 4.115 4.340 -0.185 0.000 0.198 8 Q C 2.134 177.988 176.000 -0.244 0.000 0.971 8 Q CA 1.635 57.111 55.803 -0.546 0.000 0.833 8 Q CB -0.134 28.188 28.738 -0.693 0.000 0.896 8 Q HN 0.542 nan 8.270 nan 0.000 0.434 9 K N 0.943 121.223 120.400 -0.200 0.000 2.032 9 K HA -0.169 4.039 4.320 -0.185 0.000 0.209 9 K C 1.772 178.312 176.600 -0.099 0.000 1.048 9 K CA 1.734 57.949 56.287 -0.120 0.000 0.927 9 K CB -0.228 32.266 32.500 -0.011 0.000 0.712 9 K HN 0.253 nan 8.250 nan 0.000 0.441 10 N N 0.022 118.712 118.700 -0.018 0.000 2.104 10 N HA -0.188 4.441 4.740 -0.185 0.000 0.190 10 N C 1.767 177.303 175.510 0.044 0.000 1.024 10 N CA 1.060 54.129 53.050 0.033 0.000 0.853 10 N CB -0.202 38.334 38.487 0.082 0.000 1.008 10 N HN 0.089 nan 8.380 nan 0.000 0.424 11 F N 1.903 121.811 119.950 -0.070 0.000 2.134 11 F HA -0.060 4.351 4.527 -0.192 0.000 0.299 11 F C 1.844 177.617 175.800 -0.045 0.000 1.097 11 F CA 1.110 59.090 58.000 -0.034 0.000 1.264 11 F CB -0.285 38.664 39.000 -0.084 0.000 1.001 11 F HN -0.053 nan 8.300 nan 0.000 0.479 12 L N 0.132 121.178 121.223 -0.295 0.000 2.046 12 L HA -0.216 4.013 4.340 -0.185 0.000 0.208 12 L C 2.407 178.995 176.870 -0.471 0.000 1.077 12 L CA 1.720 56.231 54.840 -0.547 0.000 0.747 12 L CB -0.804 40.678 42.059 -0.962 0.000 0.896 12 L HN 0.182 nan 8.230 nan 0.000 0.432 13 E N 0.044 120.052 120.200 -0.321 0.000 2.085 13 E HA -0.244 3.995 4.350 -0.185 0.000 0.194 13 E C 2.368 178.917 176.600 -0.086 0.000 0.994 13 E CA 1.043 57.397 56.400 -0.077 0.000 0.801 13 E CB -0.133 29.577 29.700 0.016 0.000 0.743 13 E HN 0.434 nan 8.360 nan 0.000 0.453 14 L N 0.446 121.604 121.223 -0.109 0.000 2.012 14 L HA -0.222 4.007 4.340 -0.185 0.000 0.210 14 L C 2.541 179.290 176.870 -0.203 0.000 1.073 14 L CA 1.230 56.033 54.840 -0.060 0.000 0.748 14 L CB -0.469 41.657 42.059 0.112 0.000 0.891 14 L HN 0.181 nan 8.230 nan 0.000 0.431 15 A N -0.068 122.581 122.820 -0.286 0.000 1.933 15 A HA -0.189 4.020 4.320 -0.185 0.000 0.218 15 A C 2.089 179.533 177.584 -0.233 0.000 1.175 15 A CA 1.454 53.323 52.037 -0.280 0.000 0.628 15 A CB -0.531 18.404 19.000 -0.109 0.000 0.814 15 A HN 0.431 nan 8.150 nan 0.000 0.444 16 I N -1.025 119.467 120.570 -0.130 0.000 2.406 16 I HA -0.173 3.886 4.170 -0.185 0.000 0.249 16 I C 2.495 178.561 176.117 -0.086 0.000 1.122 16 I CA 1.277 62.549 61.300 -0.048 0.000 1.431 16 I CB -0.379 37.661 38.000 0.066 0.000 1.087 16 I HN 0.502 nan 8.210 nan 0.000 0.424 17 E N 1.032 121.165 120.200 -0.111 0.000 2.070 17 E HA -0.294 3.945 4.350 -0.185 0.000 0.197 17 E C 2.150 178.651 176.600 -0.165 0.000 1.004 17 E CA 2.152 58.487 56.400 -0.108 0.000 0.805 17 E CB 0.035 29.681 29.700 -0.091 0.000 0.744 17 E HN 0.696 nan 8.360 nan 0.000 0.451 18 C N -0.279 118.843 119.300 -0.297 0.000 2.791 18 C HA 0.294 4.643 4.460 -0.185 0.000 0.270 18 C C 0.449 175.245 174.990 -0.324 0.000 1.257 18 C CA -0.469 58.338 59.018 -0.352 0.000 1.699 18 C CB 0.165 27.560 27.740 -0.575 0.000 1.904 18 C HN 0.366 nan 8.230 nan 0.000 0.603 19 Q N -0.009 119.632 119.800 -0.264 0.000 2.463 19 Q HA -0.243 3.986 4.340 -0.185 0.000 0.299 19 Q C 1.255 177.109 176.000 -0.244 0.000 1.353 19 Q CA 0.901 56.599 55.803 -0.175 0.000 0.828 19 Q CB -1.916 26.767 28.738 -0.090 0.000 1.157 19 Q HN 0.982 nan 8.270 nan 0.000 0.436 20 A N -0.284 122.290 122.820 -0.411 0.000 2.019 20 A HA -0.026 4.182 4.320 -0.185 0.000 0.219 20 A C 1.091 178.382 177.584 -0.489 0.000 1.164 20 A CA 0.852 52.537 52.037 -0.586 0.000 0.644 20 A CB 0.105 18.531 19.000 -0.956 0.000 0.805 20 A HN 0.323 nan 8.150 nan 0.000 0.449 21 L N 1.769 122.864 121.223 -0.213 0.000 2.278 21 L HA 0.339 4.567 4.340 -0.185 0.000 0.287 21 L C -0.296 176.453 176.870 -0.202 0.000 1.072 21 L CA -0.220 54.570 54.840 -0.083 0.000 0.819 21 L CB 0.387 42.483 42.059 0.061 0.000 1.176 21 L HN 0.180 nan 8.230 nan 0.000 0.435 22 R N 4.882 125.234 120.500 -0.246 0.000 2.604 22 R HA 0.524 4.753 4.340 -0.185 0.000 0.287 22 R C -1.214 174.958 176.300 -0.213 0.000 0.970 22 R CA -0.495 55.536 56.100 -0.115 0.000 0.946 22 R CB 1.084 31.400 30.300 0.026 0.000 1.127 22 R HN 0.428 nan 8.270 nan 0.000 0.473 23 F N -0.525 119.629 119.950 0.340 0.000 2.532 23 F HA 0.716 5.134 4.527 -0.182 0.000 0.321 23 F C 1.017 177.037 175.800 0.366 0.000 1.089 23 F CA -0.069 58.153 58.000 0.369 0.000 0.926 23 F CB 2.540 41.666 39.000 0.209 0.000 1.168 23 F HN 0.732 nan 8.300 nan 0.000 0.459 24 G N 0.562 109.652 108.800 0.484 0.000 2.441 24 G HA2 0.268 4.117 3.960 -0.185 0.000 0.222 24 G HA3 0.268 4.117 3.960 -0.185 0.000 0.222 24 G C -1.686 173.176 174.900 -0.063 0.000 1.254 24 G CA -0.701 44.432 45.100 0.056 0.000 0.959 24 G HN 0.620 nan 8.290 nan 0.000 0.474 25 S N 0.069 115.533 115.700 -0.394 0.000 2.594 25 S HA 0.766 5.125 4.470 -0.185 0.000 0.322 25 S C -1.375 172.937 174.600 -0.480 0.000 1.085 25 S CA -0.587 57.461 58.200 -0.254 0.000 1.116 25 S CB -0.236 62.881 63.200 -0.138 0.000 0.979 25 S HN 0.490 nan 8.310 nan 0.000 0.465 26 F N 3.638 123.565 119.950 -0.039 0.000 2.495 26 F HA 0.523 4.940 4.527 -0.183 0.000 0.327 26 F C 0.483 176.255 175.800 -0.048 0.000 1.103 26 F CA -1.052 56.889 58.000 -0.098 0.000 0.949 26 F CB 1.483 40.405 39.000 -0.130 0.000 1.142 26 F HN 0.181 nan 8.300 nan 0.000 0.457 27 K N 4.972 125.435 120.400 0.105 0.000 2.262 27 K HA 0.432 4.641 4.320 -0.185 0.000 0.282 27 K C -0.318 176.350 176.600 0.113 0.000 1.066 27 K CA -0.207 56.132 56.287 0.087 0.000 0.901 27 K CB 1.159 33.685 32.500 0.043 0.000 1.089 27 K HN 0.608 nan 8.250 nan 0.000 0.476 28 L N 1.723 123.018 121.223 0.120 0.000 2.468 28 L HA 0.193 4.422 4.340 -0.185 0.000 0.254 28 L C 2.053 178.981 176.870 0.098 0.000 1.171 28 L CA -0.361 54.561 54.840 0.136 0.000 0.809 28 L CB 0.268 42.371 42.059 0.073 0.000 1.155 28 L HN 0.609 nan 8.230 nan 0.000 0.473 29 K N 0.444 120.904 120.400 0.101 0.000 2.103 29 K HA -0.175 4.034 4.320 -0.185 0.000 0.207 29 K C 1.919 178.551 176.600 0.053 0.000 1.048 29 K CA 1.807 58.141 56.287 0.078 0.000 0.930 29 K CB -0.018 32.530 32.500 0.079 0.000 0.716 29 K HN 0.760 nan 8.250 nan 0.000 0.444 30 S N -1.069 114.652 115.700 0.035 0.000 2.547 30 S HA 0.029 4.388 4.470 -0.185 0.000 0.235 30 S C 1.406 176.019 174.600 0.022 0.000 0.980 30 S CA 0.745 58.956 58.200 0.018 0.000 0.941 30 S CB -0.104 63.087 63.200 -0.015 0.000 0.763 30 S HN 0.575 nan 8.310 nan 0.000 0.532 31 G N 1.073 109.893 108.800 0.034 0.000 2.176 31 G HA2 -0.271 3.578 3.960 -0.185 0.000 0.253 31 G HA3 -0.271 3.578 3.960 -0.185 0.000 0.253 31 G C 0.128 175.057 174.900 0.049 0.000 0.979 31 G CA -0.077 45.050 45.100 0.045 0.000 0.641 31 G HN 0.603 nan 8.290 nan 0.000 0.530 32 R N 0.685 121.190 120.500 0.008 0.000 2.543 32 R HA 0.408 4.637 4.340 -0.185 0.000 0.277 32 R C 0.226 176.595 176.300 0.115 0.000 1.074 32 R CA -0.120 55.977 56.100 -0.004 0.000 1.076 32 R CB 0.705 30.839 30.300 -0.276 0.000 0.993 32 R HN 0.403 nan 8.270 nan 0.000 0.459 33 E N 1.615 121.943 120.200 0.213 0.000 2.044 33 E HA 0.077 4.316 4.350 -0.185 0.000 0.282 33 E C -1.035 175.737 176.600 0.286 0.000 1.031 33 E CA -0.142 56.386 56.400 0.214 0.000 0.824 33 E CB 1.000 30.812 29.700 0.186 0.000 1.076 33 E HN 0.349 nan 8.360 nan 0.000 0.395 34 S N 4.511 120.279 115.700 0.115 0.000 2.509 34 S HA 0.414 4.773 4.470 -0.185 0.000 0.297 34 S C -1.884 172.739 174.600 0.038 0.000 1.118 34 S CA -1.809 56.269 58.200 -0.204 0.000 1.074 34 S CB 1.219 64.139 63.200 -0.466 0.000 1.038 34 S HN 0.466 nan 8.310 nan 0.000 0.498 35 P HA 0.132 nan 4.420 nan 0.000 0.245 35 P C -0.594 176.979 177.300 0.454 0.000 1.206 35 P CA 0.482 63.751 63.100 0.281 0.000 0.781 35 P CB -0.301 31.573 31.700 0.291 0.000 0.994 36 Y N -2.020 118.346 120.300 0.109 0.000 2.588 36 Y HA 0.750 5.188 4.550 -0.186 0.000 0.343 36 Y C -1.958 173.816 175.900 -0.209 0.000 1.065 36 Y CA -2.416 55.639 58.100 -0.075 0.000 1.038 36 Y CB 1.002 39.330 38.460 -0.220 0.000 1.297 36 Y HN -0.249 nan 8.280 nan 0.000 0.467 37 F N 3.719 123.249 119.950 -0.701 0.000 2.607 37 F HA 0.498 4.911 4.527 -0.189 0.000 0.322 37 F C -2.220 173.342 175.800 -0.396 0.000 1.176 37 F CA -1.421 56.072 58.000 -0.845 0.000 0.977 37 F CB 1.366 39.337 39.000 -1.713 0.000 1.242 37 F HN 0.625 nan 8.300 nan 0.000 0.465 38 F N 6.696 126.223 119.950 -0.705 0.000 2.371 38 F HA 0.399 4.814 4.527 -0.187 0.000 0.363 38 F C -0.308 175.241 175.800 -0.418 0.000 1.122 38 F CA -0.368 57.411 58.000 -0.369 0.000 1.129 38 F CB 0.377 39.268 39.000 -0.182 0.000 1.173 38 F HN 0.448 nan 8.300 nan 0.000 0.489 39 N N 6.317 124.733 118.700 -0.473 0.000 2.546 39 N HA 0.126 4.755 4.740 -0.185 0.000 0.238 39 N C 0.372 175.762 175.510 -0.201 0.000 0.984 39 N CA -0.315 52.614 53.050 -0.201 0.000 0.935 39 N CB 1.071 39.577 38.487 0.031 0.000 1.122 39 N HN 0.731 nan 8.380 nan 0.000 0.510 40 L N 3.090 124.289 121.223 -0.039 0.000 2.456 40 L HA 0.195 4.424 4.340 -0.185 0.000 0.224 40 L C 1.999 179.000 176.870 0.219 0.000 1.148 40 L CA 1.092 56.040 54.840 0.180 0.000 0.825 40 L CB -0.442 41.717 42.059 0.167 0.000 0.937 40 L HN 0.725 nan 8.230 nan 0.000 0.450 41 G N -1.019 107.840 108.800 0.099 0.000 2.498 41 G HA2 -0.200 3.648 3.960 -0.185 0.000 0.219 41 G HA3 -0.200 3.648 3.960 -0.185 0.000 0.219 41 G C 1.467 176.396 174.900 0.050 0.000 1.119 41 G CA 0.505 45.649 45.100 0.073 0.000 0.766 41 G HN 0.427 nan 8.290 nan 0.000 0.552 42 L N -0.461 120.761 121.223 -0.001 0.000 2.554 42 L HA 0.267 4.495 4.340 -0.185 0.000 0.226 42 L C 0.389 177.145 176.870 -0.189 0.000 1.137 42 L CA -0.300 54.466 54.840 -0.123 0.000 0.863 42 L CB -0.008 41.912 42.059 -0.232 0.000 0.985 42 L HN 0.067 nan 8.230 nan 0.000 0.451 43 F N 1.904 121.812 119.950 -0.070 0.000 2.679 43 F HA 0.042 4.457 4.527 -0.188 0.000 0.351 43 F C 1.024 176.812 175.800 -0.019 0.000 1.279 43 F CA -0.402 57.578 58.000 -0.033 0.000 1.227 43 F CB -0.343 38.665 39.000 0.014 0.000 1.623 43 F HN 0.224 nan 8.300 nan 0.000 0.666 44 N N -1.230 117.509 118.700 0.064 0.000 2.170 44 N HA 0.033 4.661 4.740 -0.185 0.000 0.222 44 N C 0.148 175.672 175.510 0.023 0.000 1.218 44 N CA -0.118 52.955 53.050 0.038 0.000 0.889 44 N CB -0.260 38.230 38.487 0.004 0.000 1.083 44 N HN 0.292 nan 8.380 nan 0.000 0.520 45 T N -4.888 109.683 114.554 0.028 0.000 2.936 45 T HA 0.601 4.840 4.350 -0.185 0.000 0.282 45 T C 1.414 176.135 174.700 0.035 0.000 1.003 45 T CA -0.291 61.822 62.100 0.021 0.000 1.005 45 T CB 1.461 70.335 68.868 0.010 0.000 1.097 45 T HN 0.011 nan 8.240 nan 0.000 0.532 46 G N 0.408 109.222 108.800 0.023 0.000 2.446 46 G HA2 -0.174 3.675 3.960 -0.185 0.000 0.217 46 G HA3 -0.174 3.675 3.960 -0.185 0.000 0.217 46 G C 1.441 176.362 174.900 0.035 0.000 1.168 46 G CA 0.523 45.637 45.100 0.023 0.000 0.771 46 G HN 0.756 nan 8.290 nan 0.000 0.551 47 K N -0.236 120.185 120.400 0.035 0.000 2.057 47 K HA 0.080 4.289 4.320 -0.185 0.000 0.206 47 K C 2.595 179.241 176.600 0.076 0.000 1.050 47 K CA 0.699 57.013 56.287 0.045 0.000 0.935 47 K CB -0.298 32.222 32.500 0.034 0.000 0.715 47 K HN 0.286 nan 8.250 nan 0.000 0.439 48 L N 0.922 122.200 121.223 0.091 0.000 2.046 48 L HA -0.196 4.033 4.340 -0.185 0.000 0.208 48 L C 2.399 179.403 176.870 0.224 0.000 1.077 48 L CA 1.019 55.963 54.840 0.174 0.000 0.747 48 L CB -0.390 41.758 42.059 0.148 0.000 0.896 48 L HN 0.154 nan 8.230 nan 0.000 0.432 49 L N -1.171 120.142 121.223 0.150 0.000 2.012 49 L HA -0.251 3.977 4.340 -0.185 0.000 0.210 49 L C 2.853 179.768 176.870 0.075 0.000 1.073 49 L CA 1.445 56.349 54.840 0.106 0.000 0.748 49 L CB -0.528 41.566 42.059 0.058 0.000 0.891 49 L HN 0.249 nan 8.230 nan 0.000 0.431 50 S N 0.107 115.845 115.700 0.063 0.000 2.356 50 S HA -0.209 4.150 4.470 -0.185 0.000 0.223 50 S C 1.665 176.305 174.600 0.066 0.000 1.032 50 S CA 2.083 60.311 58.200 0.047 0.000 1.005 50 S CB -0.338 62.883 63.200 0.036 0.000 0.867 50 S HN 0.494 nan 8.310 nan 0.000 0.449 51 N N 0.528 119.286 118.700 0.096 0.000 2.244 51 N HA -0.023 4.606 4.740 -0.185 0.000 0.183 51 N C 1.626 177.223 175.510 0.146 0.000 1.016 51 N CA 1.042 54.162 53.050 0.117 0.000 0.866 51 N CB -0.216 38.350 38.487 0.132 0.000 0.980 51 N HN 0.277 nan 8.380 nan 0.000 0.430 52 L N 1.085 122.396 121.223 0.146 0.000 2.046 52 L HA -0.015 4.213 4.340 -0.185 0.000 0.208 52 L C 2.091 179.055 176.870 0.157 0.000 1.077 52 L CA 1.386 56.287 54.840 0.102 0.000 0.747 52 L CB -0.742 41.282 42.059 -0.059 0.000 0.896 52 L HN 0.105 nan 8.230 nan 0.000 0.432 53 A N -1.575 121.312 122.820 0.111 0.000 1.902 53 A HA -0.205 4.004 4.320 -0.185 0.000 0.217 53 A C 2.280 179.908 177.584 0.074 0.000 1.181 53 A CA 2.250 54.338 52.037 0.085 0.000 0.623 53 A CB -1.249 17.758 19.000 0.011 0.000 0.818 53 A HN 0.508 nan 8.150 nan 0.000 0.443 54 T N 0.238 114.826 114.554 0.055 0.000 2.720 54 T HA -0.083 4.156 4.350 -0.185 0.000 0.268 54 T C 2.202 176.909 174.700 0.012 0.000 1.037 54 T CA 1.705 63.821 62.100 0.026 0.000 1.144 54 T CB -0.448 68.445 68.868 0.042 0.000 0.864 54 T HN 0.620 nan 8.240 nan 0.000 0.444 55 A N 0.221 123.070 122.820 0.048 0.000 1.877 55 A HA -0.091 4.118 4.320 -0.185 0.000 0.216 55 A C 2.042 179.537 177.584 -0.149 0.000 1.186 55 A CA 1.487 53.525 52.037 0.001 0.000 0.620 55 A CB -1.112 17.878 19.000 -0.017 0.000 0.822 55 A HN 0.587 nan 8.150 nan 0.000 0.443 56 Y N -0.110 120.101 120.300 -0.149 0.000 2.128 56 Y HA -0.165 4.288 4.550 -0.162 0.000 0.284 56 Y C 2.973 178.758 175.900 -0.192 0.000 1.154 56 Y CA 1.323 59.319 58.100 -0.174 0.000 1.149 56 Y CB -0.383 37.986 38.460 -0.151 0.000 0.976 56 Y HN 0.347 nan 8.280 nan 0.000 0.505 57 A N 0.160 122.972 122.820 -0.013 0.000 1.902 57 A HA -0.180 4.029 4.320 -0.185 0.000 0.217 57 A C 2.206 179.667 177.584 -0.205 0.000 1.181 57 A CA 1.818 53.778 52.037 -0.128 0.000 0.623 57 A CB -1.066 17.854 19.000 -0.134 0.000 0.818 57 A HN 0.494 nan 8.150 nan 0.000 0.443 58 I N -0.235 120.183 120.570 -0.253 0.000 2.163 58 I HA -0.308 3.751 4.170 -0.185 0.000 0.243 58 I C 3.004 178.816 176.117 -0.509 0.000 1.085 58 I CA 1.154 62.226 61.300 -0.381 0.000 1.347 58 I CB -0.397 37.325 38.000 -0.462 0.000 1.044 58 I HN 0.365 nan 8.210 nan 0.000 0.408 59 A N 0.943 123.381 122.820 -0.636 0.000 1.908 59 A HA -0.194 4.015 4.320 -0.185 0.000 0.218 59 A C 2.291 179.772 177.584 -0.172 0.000 1.181 59 A CA 1.644 53.410 52.037 -0.452 0.000 0.627 59 A CB -0.854 17.977 19.000 -0.281 0.000 0.818 59 A HN 0.396 nan 8.150 nan 0.000 0.445 60 I N -0.592 119.913 120.570 -0.109 0.000 2.202 60 I HA -0.246 3.813 4.170 -0.185 0.000 0.242 60 I C 2.328 178.488 176.117 0.071 0.000 1.091 60 I CA 1.306 62.614 61.300 0.013 0.000 1.368 60 I CB -0.303 37.718 38.000 0.035 0.000 1.058 60 I HN 0.296 nan 8.210 nan 0.000 0.410 61 I N 0.771 121.323 120.570 -0.030 0.000 2.163 61 I HA -0.354 3.705 4.170 -0.185 0.000 0.243 61 I C 2.713 178.869 176.117 0.065 0.000 1.085 61 I CA 1.855 63.187 61.300 0.053 0.000 1.347 61 I CB -0.405 37.568 38.000 -0.044 0.000 1.044 61 I HN 0.392 nan 8.210 nan 0.000 0.408 62 Q N 0.515 120.302 119.800 -0.022 0.000 2.369 62 Q HA -0.137 4.092 4.340 -0.185 0.000 0.206 62 Q C 1.931 177.949 176.000 0.030 0.000 0.963 62 Q CA 1.551 57.350 55.803 -0.007 0.000 0.894 62 Q CB -0.358 28.349 28.738 -0.051 0.000 0.965 62 Q HN 0.514 nan 8.270 nan 0.000 0.475 63 S N -0.034 115.695 115.700 0.047 0.000 2.489 63 S HA -0.092 4.267 4.470 -0.185 0.000 0.228 63 S C 0.409 175.064 174.600 0.092 0.000 0.995 63 S CA 0.586 58.828 58.200 0.069 0.000 0.934 63 S CB -0.145 63.099 63.200 0.074 0.000 0.771 63 S HN 0.472 nan 8.310 nan 0.000 0.522 64 D N -0.043 120.428 120.400 0.118 0.000 3.059 64 D HA -0.141 4.388 4.640 -0.185 0.000 0.220 64 D C -0.238 176.136 176.300 0.124 0.000 1.169 64 D CA 0.733 54.800 54.000 0.112 0.000 0.902 64 D CB -1.627 39.212 40.800 0.064 0.000 1.116 64 D HN 0.486 nan 8.370 nan 0.000 0.417 65 L N 0.521 121.860 121.223 0.193 0.000 2.453 65 L HA 0.172 4.400 4.340 -0.185 0.000 0.272 65 L C 0.305 177.340 176.870 0.274 0.000 1.182 65 L CA 0.573 55.551 54.840 0.230 0.000 0.858 65 L CB 0.516 42.730 42.059 0.258 0.000 1.120 65 L HN -0.195 nan 8.230 nan 0.000 0.474 66 K N 5.618 126.122 120.400 0.172 0.000 2.213 66 K HA 0.635 4.844 4.320 -0.185 0.000 0.270 66 K C -1.036 175.666 176.600 0.169 0.000 1.002 66 K CA 0.021 56.327 56.287 0.031 0.000 0.868 66 K CB 0.961 33.432 32.500 -0.048 0.000 1.093 66 K HN 0.459 nan 8.250 nan 0.000 0.454 67 F N -1.020 118.923 119.950 -0.011 0.000 2.711 67 F HA 0.521 4.935 4.527 -0.189 0.000 0.313 67 F C -0.224 175.583 175.800 0.013 0.000 1.141 67 F CA -0.893 57.117 58.000 0.016 0.000 0.941 67 F CB 1.280 40.316 39.000 0.059 0.000 1.349 67 F HN 0.283 nan 8.300 nan 0.000 0.464 68 D N 0.252 120.774 120.400 0.204 0.000 2.470 68 D HA 0.223 4.752 4.640 -0.185 0.000 0.238 68 D C -0.227 176.196 176.300 0.206 0.000 1.054 68 D CA 0.953 55.008 54.000 0.092 0.000 0.896 68 D CB 1.639 42.469 40.800 0.051 0.000 1.118 68 D HN 0.210 nan 8.370 nan 0.000 0.497 69 V N 1.813 121.925 119.914 0.330 0.000 2.709 69 V HA 0.380 4.389 4.120 -0.185 0.000 0.308 69 V C -0.540 175.746 176.094 0.319 0.000 1.062 69 V CA -0.950 61.516 62.300 0.278 0.000 0.901 69 V CB 3.049 34.956 31.823 0.140 0.000 1.003 69 V HN -0.027 nan 8.190 nan 0.000 0.425 70 I N 4.689 125.433 120.570 0.290 0.000 2.330 70 I HA 0.544 4.603 4.170 -0.185 0.000 0.289 70 I C -1.294 174.926 176.117 0.171 0.000 1.001 70 I CA -0.488 60.901 61.300 0.149 0.000 1.193 70 I CB 0.650 38.732 38.000 0.136 0.000 1.345 70 I HN 0.674 nan 8.210 nan 0.000 0.461 71 F N 7.370 127.304 119.950 -0.028 0.000 2.426 71 F HA 0.756 5.193 4.527 -0.150 0.000 0.348 71 F C 0.078 175.865 175.800 -0.020 0.000 1.124 71 F CA -0.493 57.494 58.000 -0.022 0.000 1.008 71 F CB 1.402 40.367 39.000 -0.059 0.000 1.139 71 F HN 0.419 nan 8.300 nan 0.000 0.452 72 G N 6.748 115.144 108.800 -0.672 0.000 2.422 72 G HA2 0.535 4.384 3.960 -0.185 0.000 0.317 72 G HA3 0.535 4.384 3.960 -0.185 0.000 0.317 72 G C -3.171 171.260 174.900 -0.780 0.000 1.210 72 G CA -1.819 42.955 45.100 -0.544 0.000 0.930 72 G HN 0.428 nan 8.290 nan 0.000 0.468 73 P HA 0.311 nan 4.420 nan 0.000 0.275 73 P C 0.290 177.461 177.300 -0.215 0.000 1.227 73 P CA -0.143 62.775 63.100 -0.304 0.000 0.781 73 P CB 1.307 32.987 31.700 -0.033 0.000 0.906 74 A N 2.993 125.681 122.820 -0.219 0.000 2.531 74 A HA 0.037 4.245 4.320 -0.185 0.000 0.236 74 A C 0.245 177.703 177.584 -0.209 0.000 1.062 74 A CA 0.444 52.267 52.037 -0.356 0.000 0.760 74 A CB -0.561 18.045 19.000 -0.655 0.000 0.995 74 A HN 0.589 nan 8.150 nan 0.000 0.501 75 Y N 0.862 121.152 120.300 -0.018 0.000 2.500 75 Y HA 0.046 4.468 4.550 -0.213 0.000 0.284 75 Y C 2.128 177.979 175.900 -0.083 0.000 1.118 75 Y CA 0.852 58.923 58.100 -0.049 0.000 1.241 75 Y CB 0.159 38.604 38.460 -0.024 0.000 1.171 75 Y HN 0.603 nan 8.280 nan 0.000 0.540 76 K N -0.008 120.451 120.400 0.099 0.000 2.147 76 K HA -0.083 4.126 4.320 -0.185 0.000 0.205 76 K C 2.138 178.709 176.600 -0.048 0.000 1.049 76 K CA 1.209 57.516 56.287 0.034 0.000 0.936 76 K CB -0.809 31.721 32.500 0.050 0.000 0.722 76 K HN 0.432 nan 8.250 nan 0.000 0.446 77 G N 1.224 109.969 108.800 -0.092 0.000 2.484 77 G HA2 -0.136 3.713 3.960 -0.185 0.000 0.218 77 G HA3 -0.136 3.713 3.960 -0.185 0.000 0.218 77 G C 1.611 176.380 174.900 -0.219 0.000 1.130 77 G CA 0.118 45.118 45.100 -0.166 0.000 0.784 77 G HN 0.162 nan 8.290 nan 0.000 0.543 78 I N 1.717 122.135 120.570 -0.253 0.000 2.113 78 I HA -0.116 3.942 4.170 -0.185 0.000 0.238 78 I C 0.246 176.179 176.117 -0.306 0.000 1.070 78 I CA 1.217 62.261 61.300 -0.426 0.000 1.332 78 I CB -1.017 36.575 38.000 -0.680 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.402 79 P HA -0.133 nan 4.420 nan 0.000 0.218 79 P C 1.999 179.206 177.300 -0.155 0.000 1.149 79 P CA 1.513 64.517 63.100 -0.160 0.000 0.817 79 P CB -0.050 31.588 31.700 -0.104 0.000 0.785 80 L N -0.234 120.880 121.223 -0.182 0.000 2.012 80 L HA -0.179 4.050 4.340 -0.185 0.000 0.210 80 L C 2.812 179.534 176.870 -0.248 0.000 1.073 80 L CA 1.855 56.533 54.840 -0.269 0.000 0.748 80 L CB -1.408 40.434 42.059 -0.362 0.000 0.891 80 L HN -0.042 nan 8.230 nan 0.000 0.431 81 A N 0.007 122.733 122.820 -0.158 0.000 1.908 81 A HA -0.194 4.015 4.320 -0.185 0.000 0.218 81 A C 2.533 180.133 177.584 0.028 0.000 1.181 81 A CA 1.914 53.937 52.037 -0.024 0.000 0.627 81 A CB -0.740 18.313 19.000 0.087 0.000 0.818 81 A HN 0.428 nan 8.150 nan 0.000 0.445 82 A N 0.689 123.485 122.820 -0.040 0.000 1.858 82 A HA -0.100 4.109 4.320 -0.185 0.000 0.216 82 A C 2.184 179.640 177.584 -0.215 0.000 1.190 82 A CA 1.677 53.540 52.037 -0.291 0.000 0.617 82 A CB -0.854 17.946 19.000 -0.333 0.000 0.827 82 A HN 0.999 nan 8.150 nan 0.000 0.443 83 I N -2.434 118.042 120.570 -0.157 0.000 2.394 83 I HA -0.094 3.965 4.170 -0.185 0.000 0.251 83 I C 1.837 177.892 176.117 -0.103 0.000 1.136 83 I CA 1.461 62.690 61.300 -0.118 0.000 1.425 83 I CB -0.508 37.439 38.000 -0.089 0.000 1.079 83 I HN 0.047 nan 8.210 nan 0.000 0.425 84 V N 0.771 120.610 119.914 -0.126 0.000 2.591 84 V HA -0.210 3.799 4.120 -0.185 0.000 0.249 84 V C 2.849 178.907 176.094 -0.059 0.000 1.053 84 V CA 1.607 63.842 62.300 -0.107 0.000 1.068 84 V CB -0.387 31.325 31.823 -0.185 0.000 0.689 84 V HN 0.769 nan 8.190 nan 0.000 0.462 85 C N -0.001 119.280 119.300 -0.032 0.000 2.413 85 C HA -0.143 4.206 4.460 -0.185 0.000 0.277 85 C C 2.743 177.722 174.990 -0.017 0.000 1.228 85 C CA 1.496 60.528 59.018 0.023 0.000 1.731 85 C CB -0.796 26.975 27.740 0.052 0.000 2.042 85 C HN 0.406 nan 8.230 nan 0.000 0.468 86 V N 1.253 121.129 119.914 -0.063 0.000 2.287 86 V HA -0.204 3.805 4.120 -0.185 0.000 0.248 86 V C 2.617 178.684 176.094 -0.045 0.000 1.053 86 V CA 2.491 64.756 62.300 -0.057 0.000 1.027 86 V CB -0.829 30.949 31.823 -0.076 0.000 0.646 86 V HN 0.540 nan 8.190 nan 0.000 0.447 87 K N 0.226 120.593 120.400 -0.055 0.000 2.057 87 K HA -0.117 4.092 4.320 -0.185 0.000 0.207 87 K C 1.909 178.458 176.600 -0.085 0.000 1.049 87 K CA 1.625 57.877 56.287 -0.058 0.000 0.931 87 K CB -0.641 31.828 32.500 -0.053 0.000 0.714 87 K HN 0.411 nan 8.250 nan 0.000 0.440 88 L N -0.161 120.989 121.223 -0.122 0.000 2.083 88 L HA -0.146 4.083 4.340 -0.185 0.000 0.209 88 L C 2.379 179.192 176.870 -0.095 0.000 1.083 88 L CA 1.341 56.038 54.840 -0.239 0.000 0.752 88 L CB -0.553 41.293 42.059 -0.354 0.000 0.899 88 L HN 0.259 nan 8.230 nan 0.000 0.433 89 A N -0.439 122.375 122.820 -0.009 0.000 1.969 89 A HA -0.193 4.016 4.320 -0.185 0.000 0.218 89 A C 2.161 179.755 177.584 0.018 0.000 1.169 89 A CA 1.472 53.532 52.037 0.038 0.000 0.635 89 A CB -0.308 18.712 19.000 0.033 0.000 0.810 89 A HN 0.452 nan 8.150 nan 0.000 0.445 90 E N -0.585 119.610 120.200 -0.008 0.000 2.076 90 E HA -0.061 4.178 4.350 -0.185 0.000 0.190 90 E C 1.797 178.394 176.600 -0.007 0.000 0.979 90 E CA 1.453 57.848 56.400 -0.008 0.000 0.807 90 E CB -0.134 29.556 29.700 -0.016 0.000 0.761 90 E HN 0.901 nan 8.360 nan 0.000 0.454 91 I N -4.405 116.151 120.570 -0.024 0.000 4.288 91 I HA 0.355 4.414 4.170 -0.185 0.000 0.331 91 I C 1.764 177.874 176.117 -0.010 0.000 1.322 91 I CA 0.146 61.432 61.300 -0.023 0.000 1.149 91 I CB 0.705 38.681 38.000 -0.040 0.000 1.112 91 I HN -0.077 nan 8.210 nan 0.000 0.403 92 G N 1.213 110.012 108.800 -0.002 0.000 2.880 92 G HA2 0.457 4.306 3.960 -0.185 0.000 0.209 92 G HA3 0.457 4.306 3.960 -0.185 0.000 0.209 92 G C 0.966 176.009 174.900 0.238 0.000 1.157 92 G CA 0.483 45.648 45.100 0.108 0.000 0.779 92 G HN 0.807 nan 8.290 nan 0.000 0.539 93 G N -0.066 108.812 108.800 0.130 0.000 2.553 93 G HA2 -0.246 3.603 3.960 -0.185 0.000 0.242 93 G HA3 -0.246 3.603 3.960 -0.185 0.000 0.242 93 G C 1.055 176.002 174.900 0.078 0.000 1.277 93 G CA 0.270 45.423 45.100 0.088 0.000 0.910 93 G HN 0.402 nan 8.290 nan 0.000 0.576 94 S N 0.229 115.944 115.700 0.025 0.000 2.461 94 S HA -0.014 4.345 4.470 -0.185 0.000 0.228 94 S C 2.173 176.728 174.600 -0.075 0.000 1.005 94 S CA 1.953 60.144 58.200 -0.015 0.000 0.942 94 S CB -0.173 63.011 63.200 -0.026 0.000 0.776 94 S HN 0.608 nan 8.310 nan 0.000 0.514 95 K N 0.515 120.838 120.400 -0.127 0.000 2.365 95 K HA 0.073 4.282 4.320 -0.185 0.000 0.199 95 K C 0.436 176.664 176.600 -0.621 0.000 1.045 95 K CA 0.894 56.957 56.287 -0.373 0.000 0.962 95 K CB -0.133 32.086 32.500 -0.469 0.000 0.759 95 K HN 0.345 nan 8.250 nan 0.000 0.469 96 F N 0.875 120.761 119.950 -0.106 0.000 2.735 96 F HA 0.139 4.556 4.527 -0.183 0.000 0.308 96 F C 1.356 177.109 175.800 -0.078 0.000 1.112 96 F CA -0.619 57.306 58.000 -0.124 0.000 1.235 96 F CB 0.364 39.306 39.000 -0.097 0.000 1.027 96 F HN 0.003 nan 8.300 nan 0.000 0.528 97 Q N -0.678 119.148 119.800 0.043 0.000 2.435 97 Q HA -0.002 4.227 4.340 -0.185 0.000 0.207 97 Q C 0.637 176.645 176.000 0.014 0.000 0.956 97 Q CA 1.083 56.905 55.803 0.032 0.000 0.917 97 Q CB -0.077 28.667 28.738 0.011 0.000 0.997 97 Q HN 0.220 nan 8.270 nan 0.000 0.497 98 N N 1.192 119.883 118.700 -0.015 0.000 2.220 98 N HA 0.115 4.744 4.740 -0.185 0.000 0.195 98 N C 0.607 176.118 175.510 0.003 0.000 1.123 98 N CA -0.035 53.005 53.050 -0.017 0.000 0.874 98 N CB 0.595 39.052 38.487 -0.049 0.000 0.995 98 N HN 0.416 nan 8.380 nan 0.000 0.498 99 I N 0.217 120.799 120.570 0.021 0.000 2.754 99 I HA 0.170 4.229 4.170 -0.185 0.000 0.285 99 I C -0.278 175.917 176.117 0.130 0.000 1.166 99 I CA 0.140 61.483 61.300 0.070 0.000 1.417 99 I CB 0.359 38.422 38.000 0.106 0.000 1.382 99 I HN -0.065 nan 8.210 nan 0.000 0.588 100 Q N 4.448 124.349 119.800 0.168 0.000 2.399 100 Q HA 0.479 4.708 4.340 -0.185 0.000 0.276 100 Q C -1.331 174.836 176.000 0.278 0.000 1.098 100 Q CA -0.740 55.183 55.803 0.200 0.000 0.827 100 Q CB 2.896 31.715 28.738 0.134 0.000 1.386 100 Q HN 0.743 nan 8.270 nan 0.000 0.443 101 Y N -0.810 119.551 120.300 0.101 0.000 2.534 101 Y HA 0.901 5.317 4.550 -0.224 0.000 0.329 101 Y C -1.075 174.897 175.900 0.119 0.000 1.154 101 Y CA -0.971 57.197 58.100 0.113 0.000 1.192 101 Y CB 1.348 39.865 38.460 0.096 0.000 1.275 101 Y HN 0.640 nan 8.280 nan 0.000 0.491 102 A N 3.054 125.761 122.820 -0.189 0.000 2.604 102 A HA 0.757 4.966 4.320 -0.185 0.000 0.295 102 A C -1.794 175.721 177.584 -0.117 0.000 1.067 102 A CA -0.576 51.292 52.037 -0.283 0.000 0.683 102 A CB 1.073 20.079 19.000 0.010 0.000 1.281 102 A HN 1.226 nan 8.150 nan 0.000 0.407 103 F N 0.088 119.861 119.950 -0.295 0.000 2.711 103 F HA 0.765 5.301 4.527 0.015 0.000 0.313 103 F C -0.765 174.949 175.800 -0.143 0.000 1.141 103 F CA -1.055 56.681 58.000 -0.440 0.000 0.941 103 F CB 1.287 40.068 39.000 -0.366 0.000 1.349 103 F HN 0.622 nan 8.300 nan 0.000 0.464 104 N N 1.055 119.773 118.700 0.030 0.000 2.417 104 N HA 0.464 5.092 4.740 -0.185 0.000 0.300 104 N C -1.261 174.275 175.510 0.043 0.000 1.102 104 N CA -0.797 52.287 53.050 0.056 0.000 0.886 104 N CB 2.023 40.621 38.487 0.185 0.000 1.203 104 N HN 0.807 nan 8.380 nan 0.000 0.496 105 R N 0.543 121.031 120.500 -0.020 0.000 2.500 105 R HA 0.232 4.460 4.340 -0.185 0.000 0.275 105 R C 1.054 177.326 176.300 -0.046 0.000 1.051 105 R CA -0.804 55.284 56.100 -0.020 0.000 1.088 105 R CB 0.935 31.224 30.300 -0.018 0.000 1.063 105 R HN 0.512 nan 8.270 nan 0.000 0.511 106 K N 1.301 121.661 120.400 -0.067 0.000 2.148 106 K HA -0.033 4.176 4.320 -0.185 0.000 0.204 106 K C 0.218 176.818 176.600 -0.000 0.000 1.050 106 K CA 1.404 57.668 56.287 -0.037 0.000 0.942 106 K CB 0.187 32.682 32.500 -0.009 0.000 0.724 106 K HN 0.562 nan 8.250 nan 0.000 0.446 107 E N -0.325 119.879 120.200 0.007 0.000 2.266 107 E HA 0.418 4.657 4.350 -0.185 0.000 0.268 107 E C -1.276 175.316 176.600 -0.012 0.000 0.879 107 E CA -0.559 55.845 56.400 0.007 0.000 0.762 107 E CB 2.276 31.990 29.700 0.024 0.000 1.199 107 E HN 0.064 nan 8.360 nan 0.000 0.422 108 A N 3.113 125.921 122.820 -0.021 0.000 2.540 108 A HA 0.001 4.210 4.320 -0.185 0.000 0.239 108 A C 0.274 177.822 177.584 -0.060 0.000 1.061 108 A CA 0.377 52.388 52.037 -0.043 0.000 0.758 108 A CB 0.101 19.078 19.000 -0.038 0.000 0.991 108 A HN 0.528 nan 8.150 nan 0.000 0.502 109 K N 1.808 122.143 120.400 -0.108 0.000 2.349 109 K HA 0.056 4.264 4.320 -0.185 0.000 0.288 109 K C 0.065 176.543 176.600 -0.203 0.000 1.058 109 K CA -0.040 56.124 56.287 -0.204 0.000 0.953 109 K CB 0.427 32.763 32.500 -0.274 0.000 0.997 109 K HN 0.794 nan 8.250 nan 0.000 0.477 110 D N 4.709 125.007 120.400 -0.170 0.000 2.328 110 D HA -0.048 4.481 4.640 -0.185 0.000 0.226 110 D C 0.248 176.586 176.300 0.064 0.000 1.066 110 D CA 0.263 54.260 54.000 -0.006 0.000 0.861 110 D CB -0.040 40.825 40.800 0.108 0.000 0.912 110 D HN 0.668 nan 8.370 nan 0.000 0.521 111 H N -3.473 115.596 119.070 -0.002 0.000 2.883 111 H HA 0.394 4.839 4.556 -0.185 0.000 0.277 111 H C 0.834 176.159 175.328 -0.004 0.000 1.451 111 H CA -0.441 55.606 56.048 -0.001 0.000 1.157 111 H CB 0.562 30.326 29.762 0.003 0.000 1.851 111 H HN 0.014 nan 8.280 nan 0.000 0.566 112 G N 0.876 109.774 108.800 0.162 0.000 2.622 112 G HA2 -0.425 3.424 3.960 -0.185 0.000 0.307 112 G HA3 -0.425 3.424 3.960 -0.185 0.000 0.307 112 G C 1.003 175.904 174.900 0.001 0.000 1.226 112 G CA 1.395 46.543 45.100 0.080 0.000 0.997 112 G HN 1.013 nan 8.290 nan 0.000 0.551 113 E N 2.644 122.825 120.200 -0.031 0.000 2.347 113 E HA 0.274 4.513 4.350 -0.185 0.000 0.196 113 E C 1.441 177.999 176.600 -0.070 0.000 1.008 113 E CA 1.713 58.085 56.400 -0.046 0.000 0.852 113 E CB -0.715 28.956 29.700 -0.050 0.000 0.783 113 E HN 2.459 nan 8.360 nan 0.000 0.505 114 G N 0.483 109.220 108.800 -0.105 0.000 2.877 114 G HA2 0.098 3.947 3.960 -0.185 0.000 0.279 114 G HA3 0.098 3.947 3.960 -0.185 0.000 0.279 114 G C 0.485 175.318 174.900 -0.113 0.000 1.431 114 G CA 0.539 45.570 45.100 -0.115 0.000 0.883 114 G HN 1.175 nan 8.290 nan 0.000 0.547 115 G N -1.853 106.886 108.800 -0.101 0.000 2.728 115 G HA2 0.230 4.079 3.960 -0.185 0.000 0.294 115 G HA3 0.230 4.079 3.960 -0.185 0.000 0.294 115 G C 0.903 175.743 174.900 -0.101 0.000 1.342 115 G CA 0.899 45.943 45.100 -0.093 0.000 0.866 115 G HN 2.428 nan 8.290 nan 0.000 0.534 116 I N -2.634 117.880 120.570 -0.094 0.000 4.035 116 I HA 0.481 4.540 4.170 -0.185 0.000 0.321 116 I C 0.486 176.532 176.117 -0.118 0.000 1.289 116 I CA -0.162 61.086 61.300 -0.086 0.000 1.236 116 I CB 0.218 38.186 38.000 -0.053 0.000 1.076 116 I HN 0.293 nan 8.210 nan 0.000 0.418 117 I N 3.548 124.033 120.570 -0.142 0.000 2.315 117 I HA 0.336 4.394 4.170 -0.185 0.000 0.291 117 I C -0.108 175.818 176.117 -0.319 0.000 1.006 117 I CA -0.584 60.604 61.300 -0.187 0.000 1.265 117 I CB 1.413 39.335 38.000 -0.130 0.000 1.387 117 I HN -0.122 nan 8.210 nan 0.000 0.475 118 V N 5.641 125.199 119.914 -0.594 0.000 2.472 118 V HA 0.876 4.885 4.120 -0.185 0.000 0.290 118 V C 0.738 176.391 176.094 -0.734 0.000 1.037 118 V CA 0.223 62.075 62.300 -0.747 0.000 0.908 118 V CB 0.917 31.968 31.823 -1.286 0.000 0.985 118 V HN 1.116 nan 8.190 nan 0.000 0.454 119 G N 3.582 112.095 108.800 -0.478 0.000 2.513 119 G HA2 -0.186 3.663 3.960 -0.185 0.000 0.227 119 G HA3 -0.186 3.663 3.960 -0.185 0.000 0.227 119 G C 0.142 174.902 174.900 -0.234 0.000 1.176 119 G CA -0.039 44.795 45.100 -0.443 0.000 0.967 119 G HN 1.103 nan 8.290 nan 0.000 0.587 120 S N 0.673 116.264 115.700 -0.180 0.000 2.562 120 S HA 0.561 4.920 4.470 -0.185 0.000 0.281 120 S C 0.981 175.524 174.600 -0.095 0.000 1.333 120 S CA 0.869 59.020 58.200 -0.082 0.000 1.052 120 S CB 0.174 63.363 63.200 -0.019 0.000 0.884 120 S HN 2.095 nan 8.310 nan 0.000 0.506 121 A N 4.696 127.469 122.820 -0.078 0.000 2.462 121 A HA 0.348 4.556 4.320 -0.185 0.000 0.243 121 A C 1.142 178.676 177.584 -0.084 0.000 1.076 121 A CA -0.237 51.748 52.037 -0.085 0.000 0.773 121 A CB -0.005 18.952 19.000 -0.071 0.000 1.010 121 A HN 0.981 nan 8.150 nan 0.000 0.493 122 L N 0.795 121.950 121.223 -0.112 0.000 2.354 122 L HA 0.094 4.323 4.340 -0.185 0.000 0.212 122 L C 1.324 178.120 176.870 -0.122 0.000 1.091 122 L CA 0.272 55.031 54.840 -0.137 0.000 0.828 122 L CB -0.332 41.594 42.059 -0.222 0.000 0.973 122 L HN 0.868 nan 8.230 nan 0.000 0.461 123 E N 1.491 121.626 120.200 -0.109 0.000 2.502 123 E HA -0.146 4.093 4.350 -0.185 0.000 0.261 123 E C 0.040 176.596 176.600 -0.074 0.000 0.974 123 E CA 0.114 56.457 56.400 -0.094 0.000 0.936 123 E CB 0.252 29.904 29.700 -0.080 0.000 0.926 123 E HN 0.230 nan 8.360 nan 0.000 0.459 124 N N 2.192 120.849 118.700 -0.071 0.000 2.753 124 N HA -0.191 4.438 4.740 -0.185 0.000 0.251 124 N C -1.246 174.237 175.510 -0.045 0.000 1.097 124 N CA 1.212 54.230 53.050 -0.053 0.000 0.786 124 N CB -0.941 37.520 38.487 -0.043 0.000 1.137 124 N HN 0.492 nan 8.380 nan 0.000 0.566 125 K N 0.448 120.817 120.400 -0.052 0.000 2.328 125 K HA 0.443 4.651 4.320 -0.185 0.000 0.246 125 K C 0.030 176.615 176.600 -0.025 0.000 0.955 125 K CA -0.671 55.599 56.287 -0.029 0.000 0.817 125 K CB 1.972 34.459 32.500 -0.020 0.000 1.208 125 K HN -0.018 nan 8.250 nan 0.000 0.432 126 R N 1.968 122.478 120.500 0.017 0.000 2.267 126 R HA 0.306 4.535 4.340 -0.185 0.000 0.319 126 R C -0.260 176.096 176.300 0.093 0.000 1.067 126 R CA -0.368 55.760 56.100 0.047 0.000 0.936 126 R CB 0.334 30.686 30.300 0.086 0.000 1.006 126 R HN 0.328 nan 8.270 nan 0.000 0.452 127 I N 4.631 125.214 120.570 0.022 0.000 2.406 127 I HA 0.240 4.299 4.170 -0.185 0.000 0.290 127 I C -0.431 175.653 176.117 -0.055 0.000 0.999 127 I CA -1.108 60.191 61.300 -0.003 0.000 1.124 127 I CB 1.328 39.264 38.000 -0.108 0.000 1.289 127 I HN 0.436 nan 8.210 nan 0.000 0.441 128 L N 7.660 128.792 121.223 -0.151 0.000 2.272 128 L HA 0.556 4.785 4.340 -0.185 0.000 0.289 128 L C -0.449 176.347 176.870 -0.123 0.000 1.032 128 L CA 0.029 54.689 54.840 -0.300 0.000 0.810 128 L CB 0.766 42.294 42.059 -0.886 0.000 1.205 128 L HN 0.384 nan 8.230 nan 0.000 0.422 129 I N 6.316 126.862 120.570 -0.040 0.000 2.342 129 I HA 0.316 4.375 4.170 -0.185 0.000 0.291 129 I C -0.110 176.002 176.117 -0.007 0.000 1.010 129 I CA -0.140 61.199 61.300 0.065 0.000 1.308 129 I CB 1.271 39.341 38.000 0.117 0.000 1.400 129 I HN 0.587 nan 8.210 nan 0.000 0.488 130 I N 6.032 126.578 120.570 -0.039 0.000 2.404 130 I HA 0.449 4.507 4.170 -0.185 0.000 0.293 130 I C -1.054 175.012 176.117 -0.084 0.000 0.992 130 I CA 0.035 61.276 61.300 -0.099 0.000 1.149 130 I CB 1.329 39.185 38.000 -0.239 0.000 1.315 130 I HN 0.571 nan 8.210 nan 0.000 0.446 131 D N 3.620 124.009 120.400 -0.019 0.000 2.664 131 D HA 0.206 4.735 4.640 -0.185 0.000 0.292 131 D C -0.179 176.169 176.300 0.080 0.000 1.214 131 D CA -0.253 53.749 54.000 0.003 0.000 0.932 131 D CB 1.745 42.559 40.800 0.024 0.000 1.420 131 D HN 0.600 nan 8.370 nan 0.000 0.471 132 D N -0.650 119.796 120.400 0.076 0.000 2.144 132 D HA 0.027 4.556 4.640 -0.185 0.000 0.207 132 D C 0.525 176.888 176.300 0.106 0.000 0.970 132 D CA 0.952 55.032 54.000 0.134 0.000 0.853 132 D CB 0.059 40.927 40.800 0.113 0.000 1.007 132 D HN 0.122 nan 8.370 nan 0.000 0.469 133 V N 0.077 120.019 119.914 0.047 0.000 3.049 133 V HA 0.400 4.409 4.120 -0.185 0.000 0.309 133 V C -0.831 175.260 176.094 -0.005 0.000 1.148 133 V CA -0.922 61.378 62.300 0.001 0.000 0.990 133 V CB 2.484 34.282 31.823 -0.042 0.000 1.039 133 V HN 0.203 nan 8.190 nan 0.000 0.430 134 M N 1.524 121.117 119.600 -0.012 0.000 2.243 134 M HA 0.473 4.842 4.480 -0.185 0.000 0.324 134 M C 0.045 176.342 176.300 -0.005 0.000 1.031 134 M CA -0.100 55.200 55.300 0.001 0.000 0.949 134 M CB 2.098 34.707 32.600 0.016 0.000 1.615 134 M HN 0.915 nan 8.290 nan 0.000 0.430 135 T N 2.124 116.676 114.554 -0.003 0.000 3.499 135 T HA 0.307 4.546 4.350 -0.185 0.000 0.227 135 T C 1.059 175.766 174.700 0.012 0.000 0.946 135 T CA 0.637 62.737 62.100 -0.001 0.000 1.368 135 T CB -0.006 68.847 68.868 -0.026 0.000 1.227 135 T HN 0.742 nan 8.240 nan 0.000 0.398 136 A N -0.030 122.796 122.820 0.009 0.000 2.220 136 A HA 0.581 4.789 4.320 -0.185 0.000 0.211 136 A C 1.782 179.381 177.584 0.025 0.000 1.176 136 A CA 1.013 53.060 52.037 0.016 0.000 0.834 136 A CB -0.441 18.566 19.000 0.011 0.000 0.868 136 A HN 1.021 nan 8.150 nan 0.000 0.488 137 G N -1.712 107.107 108.800 0.031 0.000 2.175 137 G HA2 -0.275 3.574 3.960 -0.185 0.000 0.244 137 G HA3 -0.275 3.574 3.960 -0.185 0.000 0.244 137 G C 0.942 175.878 174.900 0.060 0.000 0.982 137 G CA 0.942 46.069 45.100 0.046 0.000 0.641 137 G HN 0.394 nan 8.290 nan 0.000 0.527 138 T N 0.873 115.458 114.554 0.053 0.000 2.746 138 T HA 0.120 4.359 4.350 -0.185 0.000 0.267 138 T C 2.799 177.544 174.700 0.075 0.000 1.039 138 T CA 2.395 64.531 62.100 0.061 0.000 1.142 138 T CB -0.390 68.509 68.868 0.050 0.000 0.866 138 T HN 1.207 nan 8.240 nan 0.000 0.444 139 A N 1.695 124.557 122.820 0.070 0.000 1.883 139 A HA -0.073 4.135 4.320 -0.185 0.000 0.217 139 A C 2.227 179.871 177.584 0.100 0.000 1.186 139 A CA 1.233 53.316 52.037 0.077 0.000 0.624 139 A CB -0.659 18.379 19.000 0.064 0.000 0.822 139 A HN 0.401 nan 8.150 nan 0.000 0.444 140 I N 0.531 121.163 120.570 0.103 0.000 2.315 140 I HA -0.175 3.883 4.170 -0.185 0.000 0.248 140 I C 1.965 178.179 176.117 0.163 0.000 1.117 140 I CA 1.075 62.452 61.300 0.128 0.000 1.404 140 I CB -1.621 36.451 38.000 0.121 0.000 1.071 140 I HN 0.351 nan 8.210 nan 0.000 0.419 141 N N 1.089 119.888 118.700 0.166 0.000 2.120 141 N HA -0.192 4.437 4.740 -0.185 0.000 0.188 141 N C 1.723 177.342 175.510 0.181 0.000 1.024 141 N CA 1.278 54.448 53.050 0.200 0.000 0.852 141 N CB -0.071 38.511 38.487 0.158 0.000 1.003 141 N HN 0.508 nan 8.380 nan 0.000 0.424 142 E N 0.628 120.908 120.200 0.134 0.000 2.152 142 E HA -0.025 4.214 4.350 -0.185 0.000 0.192 142 E C 1.955 178.618 176.600 0.105 0.000 0.983 142 E CA 0.721 57.187 56.400 0.110 0.000 0.818 142 E CB -0.001 29.752 29.700 0.088 0.000 0.758 142 E HN 0.320 nan 8.360 nan 0.000 0.467 143 A N 1.041 123.940 122.820 0.131 0.000 1.898 143 A HA -0.183 4.026 4.320 -0.185 0.000 0.216 143 A C 1.957 179.534 177.584 -0.012 0.000 1.181 143 A CA 0.960 53.079 52.037 0.137 0.000 0.620 143 A CB -0.765 18.383 19.000 0.246 0.000 0.819 143 A HN 0.327 nan 8.150 nan 0.000 0.442 144 F N 0.907 120.781 119.950 -0.126 0.000 2.091 144 F HA -0.220 4.196 4.527 -0.186 0.000 0.299 144 F C 2.391 178.070 175.800 -0.203 0.000 1.103 144 F CA 2.225 60.071 58.000 -0.257 0.000 1.228 144 F CB 0.023 38.742 39.000 -0.468 0.000 0.984 144 F HN 0.217 nan 8.300 nan 0.000 0.477 145 E N 0.611 120.892 120.200 0.134 0.000 2.077 145 E HA -0.216 4.023 4.350 -0.185 0.000 0.193 145 E C 2.433 178.981 176.600 -0.087 0.000 0.989 145 E CA 1.651 58.090 56.400 0.064 0.000 0.800 145 E CB -0.607 29.155 29.700 0.104 0.000 0.746 145 E HN 0.524 nan 8.360 nan 0.000 0.452 146 I N 0.765 121.269 120.570 -0.111 0.000 2.163 146 I HA -0.294 3.765 4.170 -0.185 0.000 0.243 146 I C 2.417 178.352 176.117 -0.304 0.000 1.085 146 I CA 1.085 62.282 61.300 -0.172 0.000 1.347 146 I CB -0.260 37.656 38.000 -0.140 0.000 1.044 146 I HN 0.044 nan 8.210 nan 0.000 0.408 147 I N -0.451 119.851 120.570 -0.447 0.000 2.202 147 I HA -0.280 3.779 4.170 -0.185 0.000 0.242 147 I C 2.746 178.602 176.117 -0.436 0.000 1.091 147 I CA 1.281 62.266 61.300 -0.524 0.000 1.368 147 I CB -0.373 37.247 38.000 -0.634 0.000 1.058 147 I HN 0.156 nan 8.210 nan 0.000 0.410 148 S N 1.024 116.429 115.700 -0.491 0.000 2.368 148 S HA -0.174 4.185 4.470 -0.185 0.000 0.225 148 S C 1.831 176.308 174.600 -0.204 0.000 1.030 148 S CA 1.727 59.698 58.200 -0.381 0.000 0.999 148 S CB -0.313 62.673 63.200 -0.356 0.000 0.844 148 S HN 0.402 nan 8.310 nan 0.000 0.459 149 N N 1.563 120.164 118.700 -0.166 0.000 2.381 149 N HA 0.104 4.733 4.740 -0.185 0.000 0.182 149 N C 1.337 176.775 175.510 -0.120 0.000 1.025 149 N CA 1.025 54.009 53.050 -0.109 0.000 0.888 149 N CB -0.503 37.936 38.487 -0.080 0.000 0.965 149 N HN 0.482 nan 8.380 nan 0.000 0.438 150 A N 0.482 123.204 122.820 -0.164 0.000 2.251 150 A HA 0.084 4.292 4.320 -0.185 0.000 0.209 150 A C 0.291 177.788 177.584 -0.145 0.000 1.187 150 A CA 0.072 52.016 52.037 -0.155 0.000 0.823 150 A CB 0.035 18.919 19.000 -0.192 0.000 0.846 150 A HN 0.030 nan 8.150 nan 0.000 0.486 151 K N -1.435 118.876 120.400 -0.148 0.000 3.192 151 K HA -0.155 4.054 4.320 -0.185 0.000 0.278 151 K C 0.425 176.939 176.600 -0.144 0.000 1.164 151 K CA 0.884 57.094 56.287 -0.128 0.000 0.816 151 K CB -2.624 29.822 32.500 -0.090 0.000 1.256 151 K HN 0.723 nan 8.250 nan 0.000 0.497 152 G N 0.372 109.053 108.800 -0.198 0.000 2.477 152 G HA2 0.425 4.274 3.960 -0.185 0.000 0.304 152 G HA3 0.425 4.274 3.960 -0.185 0.000 0.304 152 G C -0.752 174.008 174.900 -0.233 0.000 1.175 152 G CA -0.472 44.506 45.100 -0.203 0.000 0.907 152 G HN 0.162 nan 8.290 nan 0.000 0.509 153 Q N 0.885 120.576 119.800 -0.181 0.000 2.425 153 Q HA 0.384 4.613 4.340 -0.185 0.000 0.254 153 Q C -0.727 175.176 176.000 -0.162 0.000 1.032 153 Q CA -0.532 55.175 55.803 -0.160 0.000 0.798 153 Q CB 1.334 30.026 28.738 -0.076 0.000 1.210 153 Q HN 0.283 nan 8.270 nan 0.000 0.491 154 V N 4.850 124.608 119.914 -0.260 0.000 2.529 154 V HA -0.005 4.003 4.120 -0.185 0.000 0.292 154 V C 1.096 177.175 176.094 -0.025 0.000 1.028 154 V CA 0.299 62.492 62.300 -0.178 0.000 1.074 154 V CB 0.894 32.564 31.823 -0.255 0.000 0.958 154 V HN 0.770 nan 8.190 nan 0.000 0.481 155 V N 1.664 121.580 119.914 0.002 0.000 3.605 155 V HA 0.797 4.806 4.120 -0.185 0.000 0.284 155 V C 0.640 176.764 176.094 0.050 0.000 1.386 155 V CA 0.719 63.048 62.300 0.048 0.000 1.053 155 V CB 0.038 31.905 31.823 0.074 0.000 0.857 155 V HN 1.070 nan 8.190 nan 0.000 0.436 156 G N -0.818 107.994 108.800 0.020 0.000 2.328 156 G HA2 0.500 4.348 3.960 -0.185 0.000 0.295 156 G HA3 0.500 4.348 3.960 -0.185 0.000 0.295 156 G C -1.566 173.329 174.900 -0.007 0.000 1.413 156 G CA 0.186 45.296 45.100 0.017 0.000 0.817 156 G HN 0.561 nan 8.290 nan 0.000 0.546 157 S N -1.225 114.480 115.700 0.008 0.000 2.564 157 S HA 0.818 5.176 4.470 -0.185 0.000 0.274 157 S C -1.429 173.176 174.600 0.009 0.000 1.124 157 S CA -0.588 57.618 58.200 0.010 0.000 0.869 157 S CB 1.505 64.737 63.200 0.053 0.000 1.105 157 S HN 1.234 nan 8.310 nan 0.000 0.472 158 I N 4.805 125.385 120.570 0.017 0.000 2.619 158 I HA 0.655 4.714 4.170 -0.185 0.000 0.292 158 I C -1.278 174.911 176.117 0.119 0.000 1.100 158 I CA -1.099 60.235 61.300 0.056 0.000 1.043 158 I CB 1.428 39.476 38.000 0.080 0.000 1.239 158 I HN 0.820 nan 8.210 nan 0.000 0.420 159 I N 3.792 124.409 120.570 0.078 0.000 3.002 159 I HA 0.729 4.788 4.170 -0.185 0.000 0.310 159 I C 0.506 176.564 176.117 -0.099 0.000 1.087 159 I CA -0.755 60.593 61.300 0.080 0.000 1.017 159 I CB 2.039 40.052 38.000 0.023 0.000 1.226 159 I HN 0.571 nan 8.210 nan 0.000 0.443 160 A N 3.077 125.813 122.820 -0.139 0.000 1.874 160 A HA 0.199 4.407 4.320 -0.185 0.000 0.214 160 A C 0.744 178.105 177.584 -0.371 0.000 1.189 160 A CA 1.150 52.903 52.037 -0.474 0.000 0.615 160 A CB -0.170 18.681 19.000 -0.249 0.000 0.830 160 A HN 0.638 nan 8.150 nan 0.000 0.443 161 L N 0.306 121.402 121.223 -0.211 0.000 2.349 161 L HA 0.489 4.717 4.340 -0.185 0.000 0.278 161 L C -1.435 175.356 176.870 -0.132 0.000 0.996 161 L CA -0.717 53.977 54.840 -0.244 0.000 0.825 161 L CB 1.769 43.550 42.059 -0.463 0.000 1.243 161 L HN 0.153 nan 8.230 nan 0.000 0.412 162 D N 3.893 124.233 120.400 -0.100 0.000 2.365 162 D HA 0.192 4.721 4.640 -0.185 0.000 0.237 162 D C 0.854 177.134 176.300 -0.033 0.000 1.190 162 D CA 0.014 53.984 54.000 -0.050 0.000 0.867 162 D CB 0.928 41.706 40.800 -0.037 0.000 1.050 162 D HN 0.565 nan 8.370 nan 0.000 0.491 163 R N 2.357 122.857 120.500 0.001 0.000 2.316 163 R HA -0.008 4.221 4.340 -0.185 0.000 0.202 163 R C 0.395 176.753 176.300 0.096 0.000 1.029 163 R CA 0.246 56.390 56.100 0.073 0.000 1.018 163 R CB -0.046 30.304 30.300 0.084 0.000 0.888 163 R HN 0.601 nan 8.270 nan 0.000 0.471 164 Q N 0.118 119.947 119.800 0.048 0.000 2.475 164 Q HA -0.205 4.024 4.340 -0.185 0.000 0.280 164 Q C -1.049 174.998 176.000 0.079 0.000 1.234 164 Q CA 0.889 56.718 55.803 0.043 0.000 0.873 164 Q CB -1.177 27.571 28.738 0.016 0.000 1.256 164 Q HN 0.482 nan 8.270 nan 0.000 0.475 165 E N -0.168 120.087 120.200 0.091 0.000 2.222 165 E HA 0.527 4.765 4.350 -0.185 0.000 0.267 165 E C 0.191 176.836 176.600 0.075 0.000 0.963 165 E CA -0.525 55.941 56.400 0.111 0.000 0.837 165 E CB 1.672 31.453 29.700 0.136 0.000 1.183 165 E HN 0.172 nan 8.360 nan 0.000 0.403 166 V N -0.437 119.528 119.914 0.085 0.000 3.003 166 V HA 0.054 4.063 4.120 -0.185 0.000 0.305 166 V C 1.143 177.272 176.094 0.057 0.000 1.078 166 V CA -0.485 61.852 62.300 0.062 0.000 1.083 166 V CB 1.095 32.955 31.823 0.061 0.000 1.039 166 V HN 0.601 nan 8.190 nan 0.000 0.481 167 V N 1.741 121.676 119.914 0.035 0.000 2.358 167 V HA -0.024 3.984 4.120 -0.185 0.000 0.246 167 V C 1.261 177.380 176.094 0.042 0.000 1.047 167 V CA 2.279 64.596 62.300 0.028 0.000 1.035 167 V CB -0.113 31.715 31.823 0.007 0.000 0.658 167 V HN 1.148 nan 8.190 nan 0.000 0.452 168 S N -1.521 114.206 115.700 0.045 0.000 2.533 168 S HA 0.271 4.630 4.470 -0.185 0.000 0.271 168 S C 0.808 175.437 174.600 0.049 0.000 1.143 168 S CA 0.079 58.312 58.200 0.054 0.000 0.891 168 S CB 1.931 65.150 63.200 0.031 0.000 1.105 168 S HN 0.499 nan 8.310 nan 0.000 0.468 169 T N 0.213 114.800 114.554 0.055 0.000 3.077 169 T HA -0.002 4.236 4.350 -0.185 0.000 0.269 169 T C 0.579 175.274 174.700 -0.009 0.000 1.146 169 T CA 1.218 63.321 62.100 0.005 0.000 1.091 169 T CB -0.343 68.498 68.868 -0.046 0.000 0.892 169 T HN 0.608 nan 8.240 nan 0.000 0.533 170 D N 1.020 121.422 120.400 0.002 0.000 2.360 170 D HA 0.091 4.620 4.640 -0.185 0.000 0.210 170 D C -0.282 176.014 176.300 -0.006 0.000 1.047 170 D CA 0.026 54.023 54.000 -0.005 0.000 0.854 170 D CB 0.017 40.816 40.800 -0.001 0.000 0.936 170 D HN 0.419 nan 8.370 nan 0.000 0.514 171 D N 1.095 121.493 120.400 -0.003 0.000 2.458 171 D HA 0.006 4.535 4.640 -0.185 0.000 0.243 171 D C 1.232 177.526 176.300 -0.011 0.000 1.146 171 D CA 0.200 54.195 54.000 -0.008 0.000 0.877 171 D CB 1.208 42.004 40.800 -0.006 0.000 1.176 171 D HN -0.247 nan 8.370 nan 0.000 0.461 172 K N 1.354 121.745 120.400 -0.014 0.000 2.103 172 K HA -0.090 4.118 4.320 -0.185 0.000 0.204 172 K C 1.549 178.141 176.600 -0.013 0.000 1.052 172 K CA 0.892 57.170 56.287 -0.014 0.000 0.945 172 K CB 0.123 32.614 32.500 -0.015 0.000 0.722 172 K HN 0.433 nan 8.250 nan 0.000 0.443 173 E N -0.908 119.284 120.200 -0.014 0.000 2.400 173 E HA 0.048 4.287 4.350 -0.185 0.000 0.195 173 E C 0.283 176.877 176.600 -0.010 0.000 1.012 173 E CA 0.472 56.864 56.400 -0.012 0.000 0.875 173 E CB 0.326 30.018 29.700 -0.014 0.000 0.859 173 E HN 0.307 nan 8.360 nan 0.000 0.498 174 G N 1.696 110.490 108.800 -0.009 0.000 2.221 174 G HA2 -0.288 3.561 3.960 -0.185 0.000 0.265 174 G HA3 -0.288 3.561 3.960 -0.185 0.000 0.265 174 G C 0.072 174.972 174.900 -0.001 0.000 1.041 174 G CA 0.429 45.527 45.100 -0.004 0.000 0.807 174 G HN 0.217 nan 8.290 nan 0.000 0.502 175 L N 0.941 122.161 121.223 -0.005 0.000 2.483 175 L HA 0.350 4.579 4.340 -0.185 0.000 0.276 175 L C 1.677 178.549 176.870 0.003 0.000 1.213 175 L CA 0.250 55.087 54.840 -0.004 0.000 0.843 175 L CB 0.586 42.637 42.059 -0.012 0.000 1.107 175 L HN 0.537 nan 8.230 nan 0.000 0.487 176 S N 1.581 117.284 115.700 0.006 0.000 2.600 176 S HA 0.244 4.603 4.470 -0.185 0.000 0.265 176 S C 1.114 175.720 174.600 0.010 0.000 1.325 176 S CA -0.212 57.997 58.200 0.014 0.000 1.002 176 S CB 1.358 64.566 63.200 0.013 0.000 0.921 176 S HN 0.698 nan 8.310 nan 0.000 0.554 177 A N 1.516 124.346 122.820 0.017 0.000 1.883 177 A HA -0.088 4.121 4.320 -0.185 0.000 0.217 177 A C 2.499 180.091 177.584 0.013 0.000 1.186 177 A CA 2.373 54.418 52.037 0.014 0.000 0.624 177 A CB -2.161 16.852 19.000 0.022 0.000 0.822 177 A HN 1.213 nan 8.150 nan 0.000 0.444 178 T N -2.190 112.374 114.554 0.016 0.000 2.746 178 T HA -0.234 4.005 4.350 -0.185 0.000 0.267 178 T C 1.902 176.610 174.700 0.013 0.000 1.039 178 T CA 1.676 63.787 62.100 0.019 0.000 1.142 178 T CB -0.487 68.390 68.868 0.015 0.000 0.866 178 T HN 0.604 nan 8.240 nan 0.000 0.444 179 Q N 0.520 120.323 119.800 0.005 0.000 2.079 179 Q HA -0.051 4.178 4.340 -0.185 0.000 0.200 179 Q C 2.697 178.687 176.000 -0.017 0.000 0.974 179 Q CA 1.841 57.643 55.803 -0.002 0.000 0.840 179 Q CB -0.429 28.307 28.738 -0.003 0.000 0.898 179 Q HN 0.582 nan 8.270 nan 0.000 0.430 180 T N 0.431 114.970 114.554 -0.025 0.000 2.708 180 T HA -0.116 4.123 4.350 -0.185 0.000 0.266 180 T C 2.024 176.670 174.700 -0.090 0.000 1.037 180 T CA 1.311 63.377 62.100 -0.055 0.000 1.146 180 T CB -0.261 68.576 68.868 -0.050 0.000 0.865 180 T HN 0.040 nan 8.240 nan 0.000 0.435 181 V N 1.305 121.187 119.914 -0.053 0.000 2.343 181 V HA -0.171 3.838 4.120 -0.185 0.000 0.247 181 V C 2.736 178.828 176.094 -0.003 0.000 1.051 181 V CA 1.962 64.239 62.300 -0.038 0.000 1.036 181 V CB -0.833 31.035 31.823 0.075 0.000 0.654 181 V HN 0.501 nan 8.190 nan 0.000 0.451 182 S N -0.803 114.908 115.700 0.019 0.000 2.370 182 S HA -0.262 4.097 4.470 -0.185 0.000 0.226 182 S C 2.185 176.788 174.600 0.004 0.000 1.033 182 S CA 1.914 60.136 58.200 0.036 0.000 1.011 182 S CB -0.256 62.962 63.200 0.030 0.000 0.852 182 S HN 0.532 nan 8.310 nan 0.000 0.457 183 K N 0.920 121.298 120.400 -0.037 0.000 2.062 183 K HA -0.079 4.130 4.320 -0.185 0.000 0.205 183 K C 2.342 178.877 176.600 -0.107 0.000 1.051 183 K CA 1.237 57.492 56.287 -0.054 0.000 0.941 183 K CB -0.324 32.142 32.500 -0.056 0.000 0.719 183 K HN 0.379 nan 8.250 nan 0.000 0.440 184 K N -0.347 119.926 120.400 -0.212 0.000 2.032 184 K HA -0.187 4.022 4.320 -0.185 0.000 0.209 184 K C 1.472 177.824 176.600 -0.414 0.000 1.048 184 K CA 1.734 57.780 56.287 -0.401 0.000 0.927 184 K CB -0.118 31.975 32.500 -0.679 0.000 0.712 184 K HN 0.126 nan 8.250 nan 0.000 0.441 185 Y N -0.550 119.671 120.300 -0.131 0.000 2.457 185 Y HA 0.274 4.714 4.550 -0.183 0.000 0.263 185 Y C 1.084 176.972 175.900 -0.019 0.000 1.164 185 Y CA 0.135 58.158 58.100 -0.128 0.000 1.274 185 Y CB 0.661 39.002 38.460 -0.200 0.000 1.097 185 Y HN 0.329 nan 8.280 nan 0.000 0.523 186 G N 1.893 110.750 108.800 0.094 0.000 2.273 186 G HA2 -0.291 3.558 3.960 -0.185 0.000 0.280 186 G HA3 -0.291 3.558 3.960 -0.185 0.000 0.280 186 G C 0.074 175.034 174.900 0.100 0.000 1.047 186 G CA 0.656 45.802 45.100 0.077 0.000 0.869 186 G HN 0.527 nan 8.290 nan 0.000 0.502 187 I N -3.120 117.521 120.570 0.119 0.000 2.785 187 I HA 0.793 4.852 4.170 -0.185 0.000 0.302 187 I C -2.325 173.843 176.117 0.086 0.000 1.069 187 I CA -3.429 57.938 61.300 0.111 0.000 1.045 187 I CB 2.416 40.502 38.000 0.144 0.000 1.236 187 I HN -0.104 nan 8.210 nan 0.000 0.429 188 P HA 0.117 nan 4.420 nan 0.000 0.271 188 P C -0.659 176.675 177.300 0.056 0.000 1.216 188 P CA -0.102 63.032 63.100 0.057 0.000 0.771 188 P CB 1.409 33.141 31.700 0.053 0.000 0.864 189 V N 5.042 124.985 119.914 0.049 0.000 2.304 189 V HA 0.239 4.247 4.120 -0.185 0.000 0.278 189 V C 0.509 176.621 176.094 0.030 0.000 1.018 189 V CA -0.519 61.807 62.300 0.044 0.000 0.814 189 V CB 0.752 32.604 31.823 0.049 0.000 1.021 189 V HN 0.375 nan 8.190 nan 0.000 0.440 190 L N 4.242 125.479 121.223 0.023 0.000 2.375 190 L HA 0.735 4.963 4.340 -0.185 0.000 0.271 190 L C 0.395 177.261 176.870 -0.007 0.000 1.107 190 L CA -0.041 54.807 54.840 0.013 0.000 0.806 190 L CB 1.698 43.764 42.059 0.011 0.000 1.146 190 L HN 0.735 nan 8.230 nan 0.000 0.447 191 S N 0.753 116.438 115.700 -0.024 0.000 2.547 191 S HA 0.514 4.873 4.470 -0.185 0.000 0.281 191 S C 0.575 175.106 174.600 -0.115 0.000 1.118 191 S CA -0.861 57.291 58.200 -0.079 0.000 0.947 191 S CB 1.584 64.749 63.200 -0.057 0.000 1.053 191 S HN 0.534 nan 8.310 nan 0.000 0.482 192 I N 1.603 122.010 120.570 -0.272 0.000 2.142 192 I HA -0.060 3.999 4.170 -0.185 0.000 0.240 192 I C 0.913 176.862 176.117 -0.279 0.000 1.078 192 I CA 1.278 62.383 61.300 -0.326 0.000 1.343 192 I CB -0.260 37.254 38.000 -0.809 0.000 1.046 192 I HN 0.713 nan 8.210 nan 0.000 0.405 193 V N -3.659 116.108 119.914 -0.244 0.000 3.160 193 V HA 0.616 4.625 4.120 -0.185 0.000 0.310 193 V C -0.482 175.644 176.094 0.053 0.000 1.181 193 V CA -0.770 61.527 62.300 -0.006 0.000 1.047 193 V CB 1.797 33.639 31.823 0.032 0.000 1.068 193 V HN 0.018 nan 8.190 nan 0.000 0.441 194 S N 0.453 116.277 115.700 0.207 0.000 2.704 194 S HA 0.585 4.944 4.470 -0.185 0.000 0.305 194 S C 0.589 175.117 174.600 -0.122 0.000 1.107 194 S CA -0.192 57.963 58.200 -0.076 0.000 0.993 194 S CB 1.589 64.647 63.200 -0.237 0.000 1.110 194 S HN 1.088 nan 8.310 nan 0.000 0.534 195 L N 1.899 123.052 121.223 -0.116 0.000 2.043 195 L HA -0.070 4.159 4.340 -0.185 0.000 0.212 195 L C 1.953 178.750 176.870 -0.121 0.000 1.075 195 L CA 1.813 56.589 54.840 -0.107 0.000 0.752 195 L CB -0.679 41.351 42.059 -0.049 0.000 0.891 195 L HN 0.775 nan 8.230 nan 0.000 0.432 196 I N -0.690 119.777 120.570 -0.171 0.000 2.335 196 I HA -0.319 3.740 4.170 -0.185 0.000 0.251 196 I C 2.298 178.355 176.117 -0.100 0.000 1.129 196 I CA 1.735 62.941 61.300 -0.156 0.000 1.402 196 I CB -0.446 37.440 38.000 -0.190 0.000 1.069 196 I HN 0.475 nan 8.210 nan 0.000 0.424 197 H N -0.853 118.206 119.070 -0.018 0.000 2.321 197 H HA -0.141 4.303 4.556 -0.186 0.000 0.300 197 H C 2.133 177.480 175.328 0.033 0.000 1.087 197 H CA 1.730 57.777 56.048 -0.001 0.000 1.319 197 H CB -0.144 29.594 29.762 -0.040 0.000 1.379 197 H HN 0.396 nan 8.280 nan 0.000 0.501 198 I N 0.546 121.182 120.570 0.110 0.000 2.315 198 I HA -0.197 3.862 4.170 -0.185 0.000 0.248 198 I C 1.580 177.765 176.117 0.113 0.000 1.117 198 I CA 0.958 62.311 61.300 0.088 0.000 1.404 198 I CB -0.101 37.901 38.000 0.003 0.000 1.071 198 I HN 0.173 nan 8.210 nan 0.000 0.419 199 I N 0.513 121.111 120.570 0.047 0.000 2.142 199 I HA -0.241 3.818 4.170 -0.185 0.000 0.240 199 I C 2.467 178.626 176.117 0.070 0.000 1.078 199 I CA 1.694 63.019 61.300 0.043 0.000 1.343 199 I CB -2.137 35.856 38.000 -0.012 0.000 1.046 199 I HN 0.231 nan 8.210 nan 0.000 0.405 200 T N 0.238 114.838 114.554 0.077 0.000 2.720 200 T HA -0.255 3.984 4.350 -0.185 0.000 0.268 200 T C 1.921 176.682 174.700 0.102 0.000 1.037 200 T CA 1.521 63.669 62.100 0.079 0.000 1.144 200 T CB -0.595 68.327 68.868 0.090 0.000 0.864 200 T HN 0.298 nan 8.240 nan 0.000 0.444 201 Y N 1.217 121.537 120.300 0.033 0.000 2.242 201 Y HA 0.018 4.459 4.550 -0.182 0.000 0.291 201 Y C 1.981 177.896 175.900 0.025 0.000 1.137 201 Y CA 0.962 59.078 58.100 0.028 0.000 1.181 201 Y CB -0.298 38.181 38.460 0.032 0.000 0.989 201 Y HN 0.116 nan 8.280 nan 0.000 0.527 202 L N -0.175 121.142 121.223 0.157 0.000 2.201 202 L HA -0.136 4.093 4.340 -0.185 0.000 0.212 202 L C 1.281 178.151 176.870 -0.001 0.000 1.105 202 L CA 1.186 56.082 54.840 0.093 0.000 0.775 202 L CB -0.469 41.675 42.059 0.142 0.000 0.913 202 L HN 0.321 nan 8.230 nan 0.000 0.440 203 E N -1.210 118.982 120.200 -0.014 0.000 3.289 203 E HA -0.355 3.884 4.350 -0.185 0.000 0.386 203 E C 1.292 177.876 176.600 -0.026 0.000 1.526 203 E CA 0.919 57.298 56.400 -0.034 0.000 1.519 203 E CB -1.571 28.087 29.700 -0.071 0.000 1.657 203 E HN 0.427 nan 8.360 nan 0.000 0.479 204 G N -0.027 108.752 108.800 -0.035 0.000 2.776 204 G HA2 -0.147 3.702 3.960 -0.185 0.000 0.209 204 G HA3 -0.147 3.702 3.960 -0.185 0.000 0.209 204 G C 1.122 176.000 174.900 -0.037 0.000 1.145 204 G CA 0.786 45.865 45.100 -0.034 0.000 0.791 204 G HN 0.174 nan 8.290 nan 0.000 0.530 205 R N -0.578 119.906 120.500 -0.027 0.000 2.280 205 R HA 0.206 4.435 4.340 -0.185 0.000 0.207 205 R C 0.937 177.204 176.300 -0.055 0.000 1.043 205 R CA -0.055 56.033 56.100 -0.020 0.000 1.006 205 R CB -0.006 30.304 30.300 0.017 0.000 0.885 205 R HN 0.415 nan 8.270 nan 0.000 0.467 206 I N 1.838 122.361 120.570 -0.078 0.000 2.365 206 I HA 0.052 4.111 4.170 -0.185 0.000 0.291 206 I C 0.539 176.555 176.117 -0.167 0.000 1.004 206 I CA -0.412 60.778 61.300 -0.183 0.000 1.311 206 I CB 0.993 38.914 38.000 -0.131 0.000 1.401 206 I HN 0.142 nan 8.210 nan 0.000 0.491 207 T N 3.826 118.243 114.554 -0.228 0.000 2.766 207 T HA 0.300 4.539 4.350 -0.185 0.000 0.295 207 T C 1.212 175.847 174.700 -0.109 0.000 1.024 207 T CA -0.007 62.006 62.100 -0.146 0.000 1.018 207 T CB 1.489 70.270 68.868 -0.144 0.000 1.002 207 T HN 0.726 nan 8.240 nan 0.000 0.532 208 A N 0.073 122.853 122.820 -0.067 0.000 1.933 208 A HA -0.055 4.154 4.320 -0.185 0.000 0.218 208 A C 2.327 179.892 177.584 -0.033 0.000 1.175 208 A CA 1.739 53.752 52.037 -0.041 0.000 0.628 208 A CB -1.065 17.919 19.000 -0.027 0.000 0.814 208 A HN 1.033 nan 8.150 nan 0.000 0.444 209 E N -0.063 120.114 120.200 -0.038 0.000 2.047 209 E HA -0.227 4.012 4.350 -0.185 0.000 0.191 209 E C 1.880 178.471 176.600 -0.014 0.000 0.987 209 E CA 1.440 57.829 56.400 -0.018 0.000 0.799 209 E CB -0.136 29.554 29.700 -0.017 0.000 0.752 209 E HN 0.751 nan 8.360 nan 0.000 0.449 210 E N 0.537 120.692 120.200 -0.075 0.000 2.106 210 E HA -0.174 4.065 4.350 -0.185 0.000 0.192 210 E C 2.131 178.721 176.600 -0.017 0.000 0.984 210 E CA 0.834 57.181 56.400 -0.089 0.000 0.806 210 E CB -0.023 29.423 29.700 -0.424 0.000 0.750 210 E HN 0.114 nan 8.360 nan 0.000 0.458 211 K N 0.640 121.016 120.400 -0.040 0.000 2.026 211 K HA -0.162 4.047 4.320 -0.185 0.000 0.208 211 K C 2.372 178.995 176.600 0.037 0.000 1.048 211 K CA 1.443 57.729 56.287 -0.001 0.000 0.929 211 K CB -0.143 32.346 32.500 -0.017 0.000 0.713 211 K HN -0.014 nan 8.250 nan 0.000 0.439 212 S N 0.541 116.262 115.700 0.034 0.000 2.368 212 S HA -0.108 4.250 4.470 -0.185 0.000 0.225 212 S C 1.723 176.376 174.600 0.088 0.000 1.030 212 S CA 1.350 59.581 58.200 0.051 0.000 0.999 212 S CB -0.032 63.190 63.200 0.038 0.000 0.844 212 S HN 0.307 nan 8.310 nan 0.000 0.459 213 K N 0.396 120.860 120.400 0.106 0.000 2.097 213 K HA 0.057 4.266 4.320 -0.185 0.000 0.205 213 K C 2.012 178.746 176.600 0.223 0.000 1.050 213 K CA 1.492 57.876 56.287 0.161 0.000 0.938 213 K CB -0.275 32.326 32.500 0.168 0.000 0.718 213 K HN 0.421 nan 8.250 nan 0.000 0.442 214 I N 1.205 121.897 120.570 0.204 0.000 2.252 214 I HA -0.260 3.799 4.170 -0.185 0.000 0.245 214 I C 2.055 178.306 176.117 0.224 0.000 1.102 214 I CA 1.339 62.777 61.300 0.231 0.000 1.385 214 I CB -0.181 37.903 38.000 0.140 0.000 1.064 214 I HN 0.218 nan 8.210 nan 0.000 0.414 215 E N 0.465 120.754 120.200 0.148 0.000 2.051 215 E HA -0.279 3.960 4.350 -0.185 0.000 0.192 215 E C 2.232 178.909 176.600 0.128 0.000 0.991 215 E CA 1.245 57.714 56.400 0.115 0.000 0.799 215 E CB -0.097 29.647 29.700 0.073 0.000 0.748 215 E HN 0.528 nan 8.360 nan 0.000 0.449 216 Q N -0.375 119.510 119.800 0.141 0.000 2.084 216 Q HA -0.217 4.012 4.340 -0.185 0.000 0.202 216 Q C 1.995 178.095 176.000 0.166 0.000 0.978 216 Q CA 1.504 57.384 55.803 0.127 0.000 0.844 216 Q CB -0.245 28.572 28.738 0.131 0.000 0.898 216 Q HN 0.361 nan 8.270 nan 0.000 0.426 217 Y N 1.056 121.446 120.300 0.150 0.000 2.145 217 Y HA -0.203 4.236 4.550 -0.185 0.000 0.286 217 Y C 1.812 177.842 175.900 0.217 0.000 1.145 217 Y CA 1.394 59.632 58.100 0.231 0.000 1.148 217 Y CB -0.060 38.579 38.460 0.298 0.000 0.981 217 Y HN 0.012 nan 8.280 nan 0.000 0.507 218 L N -0.103 121.282 121.223 0.270 0.000 2.217 218 L HA -0.161 4.068 4.340 -0.185 0.000 0.211 218 L C 2.406 179.294 176.870 0.030 0.000 1.107 218 L CA 1.120 56.057 54.840 0.161 0.000 0.783 218 L CB -0.507 41.662 42.059 0.184 0.000 0.919 218 L HN 0.231 nan 8.230 nan 0.000 0.442 219 Q N 0.139 119.945 119.800 0.010 0.000 2.124 219 Q HA -0.165 4.064 4.340 -0.185 0.000 0.202 219 Q C 1.964 177.887 176.000 -0.128 0.000 0.977 219 Q CA 2.364 58.144 55.803 -0.040 0.000 0.850 219 Q CB -0.329 28.395 28.738 -0.023 0.000 0.901 219 Q HN 0.366 nan 8.270 nan 0.000 0.429 220 T N -0.891 113.519 114.554 -0.240 0.000 2.809 220 T HA -0.033 4.206 4.350 -0.185 0.000 0.260 220 T C 0.674 175.026 174.700 -0.579 0.000 1.039 220 T CA 1.412 63.208 62.100 -0.507 0.000 1.141 220 T CB -0.224 68.155 68.868 -0.815 0.000 0.869 220 T HN 0.315 nan 8.240 nan 0.000 0.437 221 Y N 0.755 120.900 120.300 -0.258 0.000 2.445 221 Y HA 0.472 4.912 4.550 -0.183 0.000 0.247 221 Y C 1.581 177.424 175.900 -0.096 0.000 1.129 221 Y CA -1.287 56.675 58.100 -0.231 0.000 1.251 221 Y CB -0.065 38.121 38.460 -0.456 0.000 1.176 221 Y HN 0.147 nan 8.280 nan 0.000 0.522 222 G N 0.955 109.792 108.800 0.061 0.000 2.441 222 G HA2 0.415 4.264 3.960 -0.185 0.000 0.243 222 G HA3 0.415 4.264 3.960 -0.185 0.000 0.243 222 G C 0.024 174.950 174.900 0.044 0.000 1.281 222 G CA 0.041 45.188 45.100 0.079 0.000 0.854 222 G HN 0.326 nan 8.290 nan 0.000 0.560 223 A N 1.515 124.362 122.820 0.045 0.000 2.332 223 A HA 0.591 4.799 4.320 -0.185 0.000 0.258 223 A C 1.162 178.754 177.584 0.012 0.000 1.087 223 A CA 0.070 52.121 52.037 0.024 0.000 0.802 223 A CB 0.850 19.863 19.000 0.022 0.000 1.042 223 A HN 0.725 nan 8.150 nan 0.000 0.489 224 S N -0.375 115.328 115.700 0.004 0.000 2.604 224 S HA 0.420 4.779 4.470 -0.185 0.000 0.235 224 S C 0.820 175.419 174.600 -0.002 0.000 1.043 224 S CA 0.346 58.545 58.200 -0.000 0.000 0.997 224 S CB 0.254 63.452 63.200 -0.004 0.000 0.956 224 S HN 1.102 nan 8.310 nan 0.000 0.535 225 A N 0.000 122.819 122.820 -0.002 0.000 2.254 225 A HA 0.000 4.209 4.320 -0.185 0.000 0.244 225 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 225 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486