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 3gc9_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPRAGFYRQE LNKTVWEVPQ RLQGLRPVGS GAYGSVCSAY DARLRQKVAV DATA SEQUENCE KKLSRPFQSL IHARRTYREL RLLKHLKHEN VIGLLDVFTP ATSIEDFSEV DATA SEQUENCE YLVTTLMGAD LNNIVKSQAL SDEHVQFLVY QLLRGLKYIH SAGIIHRDLK DATA SEQUENCE PSNVAVNEDS ELRILDFGLA XXXXXXXXXX XATRWYRAPE IMLNWMHYNQ DATA SEQUENCE TVDIWSVGCI MAELLQGKAL FPGSDYIDQL KRIMEVVGTP SPEVLAKISS DATA SEQUENCE EHARTYIQSL PPMPQKDLSS IFRGANPLAI DLLGRMLVLD SDQRVSAAEA DATA SEQUENCE LAHAYFSQYH DPEDEPEAEP YDESVEAKER TLEEWKELTY QEVLSF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 3 G C 0.000 174.957 174.900 0.096 0.000 0.946 3 G CA 0.000 45.168 45.100 0.113 0.000 0.502 4 P HA -0.265 nan 4.420 nan 0.000 0.224 4 P C 1.090 178.399 177.300 0.014 0.000 1.031 4 P CA 1.394 64.513 63.100 0.030 0.000 1.031 4 P CB 0.108 31.816 31.700 0.014 0.000 0.742 5 R N 0.521 120.999 120.500 -0.036 0.000 2.489 5 R HA 0.362 4.699 4.340 -0.004 0.000 0.287 5 R C -0.309 176.020 176.300 0.048 0.000 1.053 5 R CA 0.200 56.241 56.100 -0.098 0.000 1.036 5 R CB -0.046 29.994 30.300 -0.433 0.000 0.966 5 R HN 0.133 nan 8.270 nan 0.000 0.432 6 A N 3.360 126.220 122.820 0.066 0.000 2.511 6 A HA 0.412 4.729 4.320 -0.004 0.000 0.242 6 A C 1.293 179.016 177.584 0.233 0.000 1.069 6 A CA 0.404 52.515 52.037 0.123 0.000 0.763 6 A CB -0.309 18.739 19.000 0.080 0.000 1.001 6 A HN 1.351 nan 8.150 nan 0.000 0.498 7 G N 0.294 109.220 108.800 0.210 0.000 2.162 7 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.260 7 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.260 7 G C -0.160 174.862 174.900 0.204 0.000 0.976 7 G CA 0.553 45.766 45.100 0.187 0.000 0.655 7 G HN 0.684 nan 8.290 nan 0.000 0.533 8 F N 0.106 120.080 119.950 0.039 0.000 2.522 8 F HA 0.750 5.275 4.527 -0.004 0.000 0.324 8 F C 0.329 176.201 175.800 0.120 0.000 1.077 8 F CA -1.537 56.474 58.000 0.019 0.000 0.944 8 F CB 1.541 40.520 39.000 -0.034 0.000 1.175 8 F HN 0.269 nan 8.300 nan 0.000 0.468 9 Y N -0.188 120.180 120.300 0.114 0.000 2.536 9 Y HA 0.815 5.363 4.550 -0.003 0.000 0.347 9 Y C -0.971 175.008 175.900 0.131 0.000 1.000 9 Y CA -1.530 56.630 58.100 0.100 0.000 1.051 9 Y CB 1.335 39.821 38.460 0.042 0.000 1.259 9 Y HN 0.463 nan 8.280 nan 0.000 0.468 10 R N 2.441 123.072 120.500 0.218 0.000 2.604 10 R HA 0.504 4.842 4.340 -0.004 0.000 0.287 10 R C -1.129 175.300 176.300 0.215 0.000 0.970 10 R CA -0.973 55.221 56.100 0.156 0.000 0.946 10 R CB 2.093 32.484 30.300 0.151 0.000 1.127 10 R HN 0.982 nan 8.270 nan 0.000 0.473 11 Q N 0.052 119.967 119.800 0.193 0.000 2.534 11 Q HA 0.323 4.661 4.340 -0.004 0.000 0.290 11 Q C -1.500 174.611 176.000 0.186 0.000 0.991 11 Q CA -1.011 54.902 55.803 0.184 0.000 0.783 11 Q CB 1.928 30.778 28.738 0.186 0.000 1.470 11 Q HN 0.518 nan 8.270 nan 0.000 0.406 12 E N 1.367 121.650 120.200 0.138 0.000 2.167 12 E HA 0.488 4.836 4.350 -0.004 0.000 0.284 12 E C -1.464 175.187 176.600 0.086 0.000 1.016 12 E CA -0.465 56.018 56.400 0.138 0.000 0.817 12 E CB 0.864 30.626 29.700 0.102 0.000 1.080 12 E HN 0.498 nan 8.360 nan 0.000 0.397 13 L N 5.009 126.297 121.223 0.108 0.000 2.406 13 L HA 0.364 4.702 4.340 -0.004 0.000 0.270 13 L C -0.744 176.182 176.870 0.093 0.000 0.982 13 L CA -0.865 53.961 54.840 -0.022 0.000 0.843 13 L CB 1.512 43.340 42.059 -0.384 0.000 1.225 13 L HN 0.631 nan 8.230 nan 0.000 0.412 14 N N 3.950 122.686 118.700 0.061 0.000 2.699 14 N HA -0.195 4.542 4.740 -0.004 0.000 0.257 14 N C 0.526 176.095 175.510 0.099 0.000 1.077 14 N CA 1.024 54.122 53.050 0.080 0.000 0.702 14 N CB -0.625 37.919 38.487 0.095 0.000 0.886 14 N HN 0.804 nan 8.380 nan 0.000 0.549 15 K N -3.641 116.808 120.400 0.081 0.000 3.595 15 K HA -0.279 4.039 4.320 -0.004 0.000 0.284 15 K C 0.225 176.882 176.600 0.094 0.000 1.150 15 K CA 2.166 58.497 56.287 0.074 0.000 1.056 15 K CB -1.264 31.267 32.500 0.052 0.000 1.354 15 K HN 0.748 nan 8.250 nan 0.000 0.448 16 T N -1.742 112.900 114.554 0.147 0.000 2.885 16 T HA 0.583 4.930 4.350 -0.004 0.000 0.285 16 T C 0.153 175.015 174.700 0.269 0.000 1.019 16 T CA -0.967 61.231 62.100 0.164 0.000 1.010 16 T CB 2.373 71.315 68.868 0.124 0.000 1.022 16 T HN -0.063 nan 8.240 nan 0.000 0.466 17 V N 2.749 122.782 119.914 0.198 0.000 2.470 17 V HA 0.209 4.326 4.120 -0.004 0.000 0.276 17 V C -0.567 175.709 176.094 0.303 0.000 1.040 17 V CA -0.584 61.859 62.300 0.238 0.000 1.008 17 V CB -0.467 31.445 31.823 0.149 0.000 0.990 17 V HN 0.817 nan 8.190 nan 0.000 0.477 18 W N 3.304 124.679 121.300 0.125 0.000 2.390 18 W HA 0.528 5.187 4.660 -0.003 0.000 0.312 18 W C 0.420 176.986 176.519 0.078 0.000 1.123 18 W CA -0.646 56.812 57.345 0.188 0.000 1.202 18 W CB 0.812 30.367 29.460 0.159 0.000 1.251 18 W HN 0.514 nan 8.180 nan 0.000 0.511 19 E N 3.325 123.664 120.200 0.231 0.000 2.186 19 E HA 0.462 4.809 4.350 -0.004 0.000 0.255 19 E C -1.186 175.407 176.600 -0.012 0.000 0.881 19 E CA -0.477 55.984 56.400 0.101 0.000 0.752 19 E CB 1.025 30.833 29.700 0.181 0.000 1.176 19 E HN 0.356 nan 8.360 nan 0.000 0.421 20 V N 1.463 121.224 119.914 -0.254 0.000 3.040 20 V HA 0.744 4.862 4.120 -0.004 0.000 0.312 20 V C -2.739 172.716 176.094 -1.066 0.000 1.115 20 V CA -2.588 59.383 62.300 -0.548 0.000 0.998 20 V CB 1.681 33.300 31.823 -0.340 0.000 1.042 20 V HN 0.478 nan 8.190 nan 0.000 0.433 21 P HA 0.186 nan 4.420 nan 0.000 0.274 21 P C 0.022 177.021 177.300 -0.502 0.000 1.237 21 P CA 0.066 62.293 63.100 -1.456 0.000 0.793 21 P CB 1.149 32.041 31.700 -1.347 0.000 0.977 22 Q N 2.053 121.732 119.800 -0.201 0.000 2.248 22 Q HA -0.212 4.125 4.340 -0.004 0.000 0.208 22 Q C 2.330 178.335 176.000 0.008 0.000 0.984 22 Q CA 1.924 57.760 55.803 0.055 0.000 0.875 22 Q CB -0.595 28.150 28.738 0.010 0.000 0.910 22 Q HN 0.459 nan 8.270 nan 0.000 0.433 23 R N -0.755 119.688 120.500 -0.094 0.000 2.127 23 R HA -0.094 4.244 4.340 -0.004 0.000 0.238 23 R C -0.008 176.293 176.300 0.001 0.000 1.134 23 R CA 0.787 56.855 56.100 -0.053 0.000 0.975 23 R CB -0.516 29.726 30.300 -0.097 0.000 0.865 23 R HN 0.199 nan 8.270 nan 0.000 0.447 24 L N 2.827 124.040 121.223 -0.017 0.000 2.261 24 L HA 0.265 4.603 4.340 -0.004 0.000 0.289 24 L C -0.295 176.691 176.870 0.194 0.000 1.059 24 L CA -0.409 54.467 54.840 0.060 0.000 0.816 24 L CB 1.381 43.442 42.059 0.003 0.000 1.191 24 L HN 0.252 nan 8.230 nan 0.000 0.431 25 Q N 1.772 121.683 119.800 0.186 0.000 2.377 25 Q HA 0.390 4.728 4.340 -0.004 0.000 0.271 25 Q C 0.544 176.631 176.000 0.145 0.000 1.077 25 Q CA -0.310 55.594 55.803 0.168 0.000 0.820 25 Q CB 2.229 31.038 28.738 0.118 0.000 1.347 25 Q HN 0.781 nan 8.270 nan 0.000 0.444 26 G N 1.827 110.685 108.800 0.095 0.000 2.295 26 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.287 26 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.287 26 G C -0.085 174.839 174.900 0.040 0.000 1.055 26 G CA -0.285 44.847 45.100 0.054 0.000 0.922 26 G HN 0.357 nan 8.290 nan 0.000 0.503 27 L N -0.103 121.141 121.223 0.035 0.000 2.534 27 L HA 0.253 4.590 4.340 -0.004 0.000 0.271 27 L C 1.050 177.851 176.870 -0.115 0.000 1.178 27 L CA 0.912 55.714 54.840 -0.063 0.000 0.907 27 L CB 0.621 42.600 42.059 -0.134 0.000 1.164 27 L HN 0.576 nan 8.230 nan 0.000 0.482 28 R N 6.032 126.458 120.500 -0.123 0.000 2.483 28 R HA 0.458 4.796 4.340 -0.004 0.000 0.303 28 R C -2.604 173.616 176.300 -0.134 0.000 0.987 28 R CA -1.519 54.516 56.100 -0.108 0.000 0.881 28 R CB 1.931 32.200 30.300 -0.052 0.000 1.177 28 R HN 0.266 nan 8.270 nan 0.000 0.451 29 P HA -0.050 nan 4.420 nan 0.000 0.266 29 P C 0.403 177.676 177.300 -0.045 0.000 1.195 29 P CA -0.274 62.758 63.100 -0.115 0.000 0.768 29 P CB 1.019 32.664 31.700 -0.091 0.000 0.838 30 V N 1.712 121.629 119.914 0.005 0.000 2.407 30 V HA 0.121 4.238 4.120 -0.004 0.000 0.245 30 V C 1.320 177.394 176.094 -0.033 0.000 1.041 30 V CA 2.311 64.616 62.300 0.007 0.000 1.040 30 V CB -0.983 30.893 31.823 0.088 0.000 0.671 30 V HN 0.857 nan 8.190 nan 0.000 0.455 31 G N -1.419 107.402 108.800 0.035 0.000 2.731 31 G HA2 0.506 4.463 3.960 -0.004 0.000 0.309 31 G HA3 0.506 4.463 3.960 -0.004 0.000 0.309 31 G C -1.427 173.515 174.900 0.070 0.000 1.273 31 G CA -0.208 44.899 45.100 0.013 0.000 0.798 31 G HN 0.083 nan 8.290 nan 0.000 0.509 32 S N -0.501 115.238 115.700 0.066 0.000 2.472 32 S HA 0.743 5.211 4.470 -0.004 0.000 0.303 32 S C 0.815 175.468 174.600 0.088 0.000 1.099 32 S CA 0.603 58.843 58.200 0.067 0.000 1.077 32 S CB 1.073 64.296 63.200 0.037 0.000 1.031 32 S HN 2.306 nan 8.310 nan 0.000 0.487 33 G N 2.638 111.482 108.800 0.072 0.000 2.833 33 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.260 33 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.260 33 G C 1.060 175.983 174.900 0.037 0.000 1.412 33 G CA 0.265 45.395 45.100 0.051 0.000 0.986 33 G HN 1.229 nan 8.290 nan 0.000 0.556 34 A N -0.839 121.997 122.820 0.026 0.000 2.067 34 A HA 0.319 4.637 4.320 -0.004 0.000 0.219 34 A C 1.823 179.285 177.584 -0.203 0.000 1.158 34 A CA 2.286 54.269 52.037 -0.091 0.000 0.661 34 A CB -0.329 18.596 19.000 -0.126 0.000 0.801 34 A HN 0.902 nan 8.150 nan 0.000 0.452 35 Y N -0.870 119.426 120.300 -0.007 0.000 2.524 35 Y HA 0.274 4.822 4.550 -0.003 0.000 0.266 35 Y C 2.110 178.028 175.900 0.030 0.000 1.180 35 Y CA 0.012 58.114 58.100 0.004 0.000 1.244 35 Y CB 0.104 38.560 38.460 -0.005 0.000 1.125 35 Y HN 0.303 nan 8.280 nan 0.000 0.524 36 G N -0.751 108.129 108.800 0.134 0.000 2.848 36 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.208 36 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.208 36 G C 1.446 176.471 174.900 0.210 0.000 1.152 36 G CA 0.859 46.044 45.100 0.142 0.000 0.789 36 G HN 0.402 nan 8.290 nan 0.000 0.531 37 S N -0.907 114.889 115.700 0.160 0.000 2.540 37 S HA 0.391 4.859 4.470 -0.004 0.000 0.218 37 S C 0.208 175.008 174.600 0.334 0.000 0.977 37 S CA -0.304 58.004 58.200 0.181 0.000 0.918 37 S CB 0.616 63.795 63.200 -0.035 0.000 0.806 37 S HN -0.065 nan 8.310 nan 0.000 0.496 38 V N 1.457 121.551 119.914 0.301 0.000 2.487 38 V HA 0.496 4.614 4.120 -0.004 0.000 0.298 38 V C -0.396 175.793 176.094 0.159 0.000 1.028 38 V CA -0.894 61.566 62.300 0.267 0.000 0.860 38 V CB 1.085 33.002 31.823 0.156 0.000 0.991 38 V HN 0.481 nan 8.190 nan 0.000 0.427 39 C N 2.856 122.212 119.300 0.094 0.000 2.562 39 C HA 0.771 5.229 4.460 -0.004 0.000 0.332 39 C C 0.698 175.690 174.990 0.003 0.000 1.201 39 C CA -0.678 58.286 59.018 -0.091 0.000 1.803 39 C CB 2.041 29.544 27.740 -0.396 0.000 2.328 39 C HN 0.980 nan 8.230 nan 0.000 0.500 40 S N 1.454 117.146 115.700 -0.015 0.000 2.610 40 S HA 0.872 5.340 4.470 -0.004 0.000 0.273 40 S C -0.448 174.165 174.600 0.021 0.000 1.274 40 S CA -0.143 58.068 58.200 0.018 0.000 1.023 40 S CB 1.351 64.561 63.200 0.017 0.000 0.962 40 S HN 1.456 nan 8.310 nan 0.000 0.523 41 A N 0.893 123.746 122.820 0.055 0.000 2.581 41 A HA 0.655 4.973 4.320 -0.004 0.000 0.290 41 A C -2.050 175.607 177.584 0.121 0.000 1.119 41 A CA -0.803 51.285 52.037 0.085 0.000 0.670 41 A CB 0.714 19.771 19.000 0.094 0.000 1.280 41 A HN 1.003 nan 8.150 nan 0.000 0.425 42 Y N 1.206 121.524 120.300 0.030 0.000 2.334 42 Y HA 0.458 5.006 4.550 -0.004 0.000 0.336 42 Y C -0.406 175.512 175.900 0.029 0.000 0.960 42 Y CA -0.403 57.713 58.100 0.026 0.000 1.164 42 Y CB 1.195 39.663 38.460 0.013 0.000 1.155 42 Y HN 0.667 nan 8.280 nan 0.000 0.478 43 D N 5.088 125.271 120.400 -0.361 0.000 2.393 43 D HA 0.205 4.843 4.640 -0.004 0.000 0.232 43 D C 0.561 176.724 176.300 -0.228 0.000 1.192 43 D CA 0.279 54.161 54.000 -0.196 0.000 0.882 43 D CB 1.527 42.241 40.800 -0.143 0.000 1.038 43 D HN 0.823 nan 8.370 nan 0.000 0.499 44 A N 4.803 127.658 122.820 0.059 0.000 2.119 44 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 44 A C 2.088 179.715 177.584 0.072 0.000 1.153 44 A CA 0.752 52.900 52.037 0.185 0.000 0.692 44 A CB -0.111 19.006 19.000 0.194 0.000 0.799 44 A HN 0.604 nan 8.150 nan 0.000 0.458 45 R N -0.482 120.024 120.500 0.010 0.000 2.055 45 R HA 0.140 4.478 4.340 -0.004 0.000 0.226 45 R C 1.665 177.965 176.300 -0.001 0.000 1.135 45 R CA 0.957 57.061 56.100 0.006 0.000 0.959 45 R CB -0.269 30.029 30.300 -0.002 0.000 0.854 45 R HN 0.464 nan 8.270 nan 0.000 0.431 46 L N 0.664 121.869 121.223 -0.030 0.000 2.376 46 L HA 0.071 4.408 4.340 -0.004 0.000 0.219 46 L C 0.211 177.042 176.870 -0.065 0.000 1.133 46 L CA 0.539 55.358 54.840 -0.036 0.000 0.816 46 L CB -0.069 41.966 42.059 -0.040 0.000 0.933 46 L HN 0.298 nan 8.230 nan 0.000 0.449 47 R N 0.990 121.429 120.500 -0.101 0.000 3.261 47 R HA -0.190 4.148 4.340 -0.004 0.000 0.257 47 R C -0.305 175.881 176.300 -0.190 0.000 1.014 47 R CA 0.532 56.594 56.100 -0.063 0.000 0.681 47 R CB -1.986 28.350 30.300 0.060 0.000 1.155 47 R HN 0.622 nan 8.270 nan 0.000 0.424 48 Q N -1.271 118.177 119.800 -0.587 0.000 2.578 48 Q HA 0.427 4.764 4.340 -0.004 0.000 0.284 48 Q C -1.368 174.249 176.000 -0.638 0.000 0.960 48 Q CA -1.437 54.099 55.803 -0.446 0.000 0.809 48 Q CB 1.421 30.056 28.738 -0.172 0.000 1.462 48 Q HN 0.066 nan 8.270 nan 0.000 0.392 49 K N 0.929 121.177 120.400 -0.254 0.000 2.489 49 K HA 0.334 4.652 4.320 -0.004 0.000 0.278 49 K C 0.019 176.571 176.600 -0.079 0.000 1.000 49 K CA 0.172 56.408 56.287 -0.085 0.000 1.012 49 K CB 0.709 33.240 32.500 0.052 0.000 0.903 49 K HN 0.504 nan 8.250 nan 0.000 0.485 50 V N -1.846 118.044 119.914 -0.039 0.000 3.160 50 V HA 0.833 4.951 4.120 -0.004 0.000 0.310 50 V C -1.012 175.102 176.094 0.033 0.000 1.181 50 V CA -1.259 61.038 62.300 -0.005 0.000 1.047 50 V CB 1.882 33.702 31.823 -0.005 0.000 1.068 50 V HN 0.787 nan 8.190 nan 0.000 0.441 51 A N 1.280 124.127 122.820 0.045 0.000 2.324 51 A HA 0.912 5.230 4.320 -0.004 0.000 0.330 51 A C -0.698 176.947 177.584 0.102 0.000 1.165 51 A CA -0.699 51.378 52.037 0.067 0.000 0.813 51 A CB 1.549 20.581 19.000 0.053 0.000 1.197 51 A HN 1.500 nan 8.150 nan 0.000 0.484 52 V N 2.203 122.214 119.914 0.162 0.000 2.531 52 V HA 0.468 4.586 4.120 -0.004 0.000 0.301 52 V C -0.124 176.154 176.094 0.307 0.000 1.034 52 V CA -0.698 61.754 62.300 0.254 0.000 0.865 52 V CB 1.696 33.768 31.823 0.414 0.000 0.995 52 V HN 0.916 nan 8.190 nan 0.000 0.424 53 K N 3.981 124.471 120.400 0.150 0.000 2.307 53 K HA 0.459 4.777 4.320 -0.004 0.000 0.263 53 K C -0.500 175.969 176.600 -0.219 0.000 0.973 53 K CA -0.693 55.618 56.287 0.039 0.000 0.846 53 K CB 1.286 33.759 32.500 -0.045 0.000 1.100 53 K HN 0.662 nan 8.250 nan 0.000 0.438 54 K N 6.211 126.331 120.400 -0.467 0.000 2.285 54 K HA 0.204 4.522 4.320 -0.004 0.000 0.286 54 K C -0.407 175.796 176.600 -0.661 0.000 1.072 54 K CA -0.482 55.184 56.287 -1.035 0.000 0.913 54 K CB 0.555 32.054 32.500 -1.668 0.000 1.067 54 K HN 0.625 nan 8.250 nan 0.000 0.479 55 L N 3.214 124.061 121.223 -0.626 0.000 2.453 55 L HA -0.028 4.310 4.340 -0.004 0.000 0.272 55 L C 1.699 178.297 176.870 -0.453 0.000 1.182 55 L CA -0.047 54.520 54.840 -0.455 0.000 0.858 55 L CB 1.313 43.123 42.059 -0.415 0.000 1.120 55 L HN 0.845 nan 8.230 nan 0.000 0.474 56 S N 2.844 118.327 115.700 -0.363 0.000 2.380 56 S HA -0.016 4.452 4.470 -0.004 0.000 0.217 56 S C 0.869 175.271 174.600 -0.329 0.000 1.036 56 S CA 1.132 59.140 58.200 -0.320 0.000 1.050 56 S CB 0.140 63.177 63.200 -0.272 0.000 1.016 56 S HN 0.605 nan 8.310 nan 0.000 0.419 57 R N 0.587 120.871 120.500 -0.359 0.000 2.718 57 R HA 0.222 4.560 4.340 -0.004 0.000 0.266 57 R C -2.428 173.626 176.300 -0.411 0.000 1.776 57 R CA -1.191 54.709 56.100 -0.334 0.000 1.567 57 R CB 1.443 31.581 30.300 -0.270 0.000 1.336 57 R HN 0.393 nan 8.270 nan 0.000 0.619 58 P HA -0.114 nan 4.420 nan 0.000 0.218 58 P C 0.269 176.991 177.300 -0.964 0.000 1.148 58 P CA 1.332 63.895 63.100 -0.896 0.000 0.822 58 P CB 0.164 31.053 31.700 -1.352 0.000 0.784 59 F N -1.067 118.815 119.950 -0.113 0.000 2.850 59 F HA 0.370 4.894 4.527 -0.005 0.000 0.329 59 F C 2.144 177.931 175.800 -0.021 0.000 1.182 59 F CA -0.676 57.294 58.000 -0.049 0.000 1.270 59 F CB -0.584 38.369 39.000 -0.079 0.000 0.979 59 F HN -0.155 nan 8.300 nan 0.000 0.506 60 Q N 1.322 121.155 119.800 0.054 0.000 2.079 60 Q HA -0.062 4.276 4.340 -0.004 0.000 0.200 60 Q C 0.835 176.900 176.000 0.108 0.000 0.974 60 Q CA 1.519 57.355 55.803 0.055 0.000 0.840 60 Q CB 0.360 29.090 28.738 -0.015 0.000 0.898 60 Q HN 0.443 nan 8.270 nan 0.000 0.430 61 S N -2.414 113.376 115.700 0.150 0.000 2.720 61 S HA 0.232 4.699 4.470 -0.004 0.000 0.287 61 S C 0.460 175.094 174.600 0.057 0.000 1.168 61 S CA -0.790 57.462 58.200 0.086 0.000 0.832 61 S CB 0.586 63.810 63.200 0.041 0.000 1.166 61 S HN 0.171 nan 8.310 nan 0.000 0.493 62 L N 0.734 121.971 121.223 0.023 0.000 1.990 62 L HA 0.000 4.338 4.340 -0.004 0.000 0.213 62 L C 2.260 179.048 176.870 -0.136 0.000 1.072 62 L CA 1.754 56.603 54.840 0.015 0.000 0.755 62 L CB -0.729 41.350 42.059 0.034 0.000 0.889 62 L HN 0.816 nan 8.230 nan 0.000 0.432 63 I N -1.075 119.367 120.570 -0.214 0.000 2.315 63 I HA -0.268 3.900 4.170 -0.004 0.000 0.248 63 I C 2.531 178.450 176.117 -0.330 0.000 1.117 63 I CA 1.256 62.366 61.300 -0.316 0.000 1.404 63 I CB -1.004 36.799 38.000 -0.329 0.000 1.071 63 I HN 0.420 nan 8.210 nan 0.000 0.419 64 H N 0.455 119.445 119.070 -0.133 0.000 2.389 64 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 64 H C 2.225 177.444 175.328 -0.181 0.000 1.081 64 H CA 1.390 57.342 56.048 -0.160 0.000 1.345 64 H CB -0.311 29.358 29.762 -0.156 0.000 1.393 64 H HN 0.291 nan 8.280 nan 0.000 0.520 65 A N 1.303 124.129 122.820 0.009 0.000 1.902 65 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 65 A C 2.532 180.087 177.584 -0.048 0.000 1.181 65 A CA 1.313 53.425 52.037 0.124 0.000 0.623 65 A CB -0.442 18.774 19.000 0.360 0.000 0.818 65 A HN 0.238 nan 8.150 nan 0.000 0.443 66 R N -0.701 119.550 120.500 -0.415 0.000 2.073 66 R HA -0.099 4.239 4.340 -0.004 0.000 0.234 66 R C 2.490 178.605 176.300 -0.308 0.000 1.134 66 R CA 1.660 57.300 56.100 -0.767 0.000 0.952 66 R CB -0.236 29.507 30.300 -0.928 0.000 0.850 66 R HN 0.516 nan 8.270 nan 0.000 0.433 67 R N -0.845 119.533 120.500 -0.203 0.000 2.096 67 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 67 R C 2.265 178.529 176.300 -0.061 0.000 1.127 67 R CA 1.909 57.943 56.100 -0.111 0.000 0.968 67 R CB -0.316 29.932 30.300 -0.086 0.000 0.861 67 R HN 0.236 nan 8.270 nan 0.000 0.440 68 T N 0.282 114.799 114.554 -0.062 0.000 2.684 68 T HA -0.230 4.118 4.350 -0.004 0.000 0.267 68 T C 1.417 176.171 174.700 0.090 0.000 1.036 68 T CA 1.597 63.666 62.100 -0.051 0.000 1.148 68 T CB -0.479 68.271 68.868 -0.197 0.000 0.863 68 T HN 0.299 nan 8.240 nan 0.000 0.436 69 Y N 2.153 122.500 120.300 0.078 0.000 2.097 69 Y HA -0.196 4.352 4.550 -0.003 0.000 0.282 69 Y C 2.730 178.703 175.900 0.121 0.000 1.152 69 Y CA 1.766 59.970 58.100 0.173 0.000 1.136 69 Y CB -0.369 38.258 38.460 0.279 0.000 0.975 69 Y HN -0.025 nan 8.280 nan 0.000 0.498 70 R N 0.366 120.894 120.500 0.047 0.000 2.103 70 R HA -0.226 4.111 4.340 -0.004 0.000 0.242 70 R C 2.139 178.386 176.300 -0.088 0.000 1.142 70 R CA 2.240 58.316 56.100 -0.040 0.000 0.960 70 R CB -0.282 30.004 30.300 -0.022 0.000 0.858 70 R HN 0.555 nan 8.270 nan 0.000 0.439 71 E N 0.408 120.583 120.200 -0.041 0.000 2.038 71 E HA -0.243 4.104 4.350 -0.004 0.000 0.195 71 E C 2.157 178.767 176.600 0.017 0.000 1.000 71 E CA 1.673 58.079 56.400 0.011 0.000 0.803 71 E CB -0.250 29.447 29.700 -0.006 0.000 0.750 71 E HN 0.342 nan 8.360 nan 0.000 0.448 72 L N 0.747 121.957 121.223 -0.022 0.000 1.990 72 L HA -0.255 4.083 4.340 -0.004 0.000 0.213 72 L C 2.723 179.579 176.870 -0.023 0.000 1.072 72 L CA 1.245 56.080 54.840 -0.008 0.000 0.755 72 L CB -0.456 41.603 42.059 -0.000 0.000 0.889 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 R N 0.005 120.417 120.500 -0.146 0.000 2.083 73 R HA -0.157 4.180 4.340 -0.004 0.000 0.237 73 R C 2.220 178.565 176.300 0.075 0.000 1.137 73 R CA 1.452 57.519 56.100 -0.054 0.000 0.951 73 R CB -0.830 29.407 30.300 -0.103 0.000 0.851 73 R HN 0.407 nan 8.270 nan 0.000 0.434 74 L N 0.535 121.709 121.223 -0.082 0.000 2.056 74 L HA -0.158 4.180 4.340 -0.004 0.000 0.207 74 L C 2.545 179.329 176.870 -0.142 0.000 1.078 74 L CA 0.989 55.640 54.840 -0.314 0.000 0.749 74 L CB -0.505 41.145 42.059 -0.681 0.000 0.901 74 L HN 0.135 nan 8.230 nan 0.000 0.433 75 L N -0.215 121.071 121.223 0.105 0.000 2.079 75 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 75 L C 2.740 179.729 176.870 0.198 0.000 1.081 75 L CA 1.147 56.132 54.840 0.241 0.000 0.752 75 L CB -0.526 41.665 42.059 0.220 0.000 0.896 75 L HN 0.282 nan 8.230 nan 0.000 0.433 76 K N -0.946 119.559 120.400 0.174 0.000 2.044 76 K HA -0.173 4.145 4.320 -0.004 0.000 0.204 76 K C 2.010 178.712 176.600 0.169 0.000 1.049 76 K CA 1.465 57.858 56.287 0.177 0.000 0.945 76 K CB -0.832 31.766 32.500 0.163 0.000 0.724 76 K HN 0.340 nan 8.250 nan 0.000 0.440 77 H N 0.493 119.621 119.070 0.097 0.000 2.457 77 H HA 0.108 4.662 4.556 -0.003 0.000 0.294 77 H C 1.035 176.433 175.328 0.117 0.000 1.064 77 H CA 0.988 57.100 56.048 0.106 0.000 1.330 77 H CB 0.107 29.974 29.762 0.175 0.000 1.395 77 H HN -0.028 nan 8.280 nan 0.000 0.541 78 L N 1.066 122.401 121.223 0.186 0.000 2.928 78 L HA 0.173 4.511 4.340 -0.004 0.000 0.246 78 L C -0.030 177.066 176.870 0.377 0.000 1.239 78 L CA -0.238 54.767 54.840 0.275 0.000 1.035 78 L CB 0.208 42.297 42.059 0.049 0.000 1.360 78 L HN 0.046 nan 8.230 nan 0.000 0.529 79 K N 1.684 122.249 120.400 0.275 0.000 2.430 79 K HA 0.062 4.379 4.320 -0.004 0.000 0.280 79 K C -0.441 176.215 176.600 0.094 0.000 1.063 79 K CA 0.618 57.014 56.287 0.181 0.000 1.071 79 K CB 0.145 32.714 32.500 0.115 0.000 0.899 79 K HN 0.160 nan 8.250 nan 0.000 0.473 80 H N 1.687 120.703 119.070 -0.089 0.000 3.094 80 H HA 0.013 4.567 4.556 -0.004 0.000 0.335 80 H C 0.093 175.341 175.328 -0.134 0.000 1.254 80 H CA -0.320 55.569 56.048 -0.265 0.000 1.240 80 H CB 1.241 30.744 29.762 -0.431 0.000 1.936 80 H HN 0.659 nan 8.280 nan 0.000 0.536 81 E N 1.813 121.768 120.200 -0.408 0.000 2.209 81 E HA -0.174 4.174 4.350 -0.004 0.000 0.196 81 E C 0.187 176.797 176.600 0.016 0.000 0.993 81 E CA 1.424 57.719 56.400 -0.175 0.000 0.819 81 E CB 0.136 29.687 29.700 -0.250 0.000 0.745 81 E HN 0.444 nan 8.360 nan 0.000 0.477 82 N N -0.004 118.842 118.700 0.244 0.000 2.234 82 N HA 0.109 4.847 4.740 -0.004 0.000 0.227 82 N C -1.161 174.401 175.510 0.087 0.000 1.151 82 N CA -0.180 52.943 53.050 0.121 0.000 0.865 82 N CB 1.414 39.938 38.487 0.062 0.000 1.066 82 N HN -0.159 nan 8.380 nan 0.000 0.515 83 V N 1.075 121.074 119.914 0.141 0.000 2.735 83 V HA 0.343 4.461 4.120 -0.004 0.000 0.310 83 V C -0.110 176.046 176.094 0.104 0.000 1.061 83 V CA -1.128 61.249 62.300 0.128 0.000 0.913 83 V CB 2.248 34.216 31.823 0.241 0.000 1.005 83 V HN 0.039 nan 8.190 nan 0.000 0.428 84 I N 3.372 123.972 120.570 0.051 0.000 2.683 84 I HA 0.502 4.670 4.170 -0.004 0.000 0.286 84 I C 0.754 176.933 176.117 0.103 0.000 1.175 84 I CA 1.113 62.436 61.300 0.039 0.000 1.429 84 I CB 0.537 38.522 38.000 -0.025 0.000 1.371 84 I HN 0.766 nan 8.210 nan 0.000 0.569 85 G N 7.102 115.960 108.800 0.097 0.000 2.519 85 G HA2 0.557 4.515 3.960 -0.004 0.000 0.307 85 G HA3 0.557 4.515 3.960 -0.004 0.000 0.307 85 G C -1.210 173.759 174.900 0.115 0.000 1.266 85 G CA -0.903 44.277 45.100 0.132 0.000 0.970 85 G HN 0.604 nan 8.290 nan 0.000 0.481 86 L N 1.478 122.787 121.223 0.144 0.000 2.410 86 L HA 0.205 4.543 4.340 -0.004 0.000 0.273 86 L C 1.170 178.155 176.870 0.192 0.000 1.144 86 L CA -0.378 54.510 54.840 0.081 0.000 0.863 86 L CB 1.070 43.106 42.059 -0.038 0.000 1.140 86 L HN 0.459 nan 8.230 nan 0.000 0.463 87 L N 1.618 122.897 121.223 0.092 0.000 2.416 87 L HA 0.243 4.581 4.340 -0.004 0.000 0.216 87 L C 0.005 176.964 176.870 0.148 0.000 1.098 87 L CA 0.430 55.371 54.840 0.170 0.000 0.840 87 L CB 0.117 42.232 42.059 0.094 0.000 0.981 87 L HN 0.665 nan 8.230 nan 0.000 0.462 88 D N -1.766 118.516 120.400 -0.196 0.000 2.683 88 D HA 0.462 5.100 4.640 -0.004 0.000 0.246 88 D C -1.500 174.493 176.300 -0.511 0.000 1.238 88 D CA -0.147 53.649 54.000 -0.340 0.000 0.759 88 D CB 2.554 43.392 40.800 0.063 0.000 1.349 88 D HN -0.328 nan 8.370 nan 0.000 0.426 89 V N 2.393 122.040 119.914 -0.445 0.000 2.888 89 V HA 0.823 4.941 4.120 -0.004 0.000 0.309 89 V C -0.847 175.327 176.094 0.133 0.000 1.114 89 V CA -0.707 61.466 62.300 -0.212 0.000 0.940 89 V CB 1.594 33.247 31.823 -0.285 0.000 1.021 89 V HN 0.572 nan 8.190 nan 0.000 0.426 90 F N 0.908 120.929 119.950 0.118 0.000 2.745 90 F HA 0.905 5.430 4.527 -0.003 0.000 0.316 90 F C -0.751 175.252 175.800 0.338 0.000 1.155 90 F CA -0.822 57.301 58.000 0.205 0.000 0.937 90 F CB 1.992 41.106 39.000 0.190 0.000 1.361 90 F HN 0.472 nan 8.300 nan 0.000 0.472 91 T N 1.024 115.961 114.554 0.638 0.000 2.933 91 T HA 0.471 4.819 4.350 -0.004 0.000 0.305 91 T C -2.423 172.542 174.700 0.443 0.000 1.092 91 T CA -1.749 60.704 62.100 0.588 0.000 1.008 91 T CB 1.938 71.213 68.868 0.679 0.000 1.102 91 T HN 0.547 nan 8.240 nan 0.000 0.469 92 P HA 0.149 nan 4.420 nan 0.000 0.230 92 P C 0.463 177.684 177.300 -0.130 0.000 1.158 92 P CA 0.134 63.160 63.100 -0.123 0.000 0.769 92 P CB -0.226 31.507 31.700 0.056 0.000 0.807 93 A N 0.674 123.567 122.820 0.122 0.000 2.531 93 A HA 0.223 4.541 4.320 -0.004 0.000 0.236 93 A C 1.410 179.037 177.584 0.071 0.000 1.062 93 A CA 0.752 52.873 52.037 0.139 0.000 0.760 93 A CB -0.178 19.021 19.000 0.332 0.000 0.995 93 A HN 0.288 nan 8.150 nan 0.000 0.501 94 T N -1.023 113.550 114.554 0.031 0.000 3.014 94 T HA 0.311 4.659 4.350 -0.004 0.000 0.250 94 T C 0.586 175.329 174.700 0.073 0.000 1.060 94 T CA 0.565 62.684 62.100 0.031 0.000 1.040 94 T CB -0.329 68.533 68.868 -0.011 0.000 0.971 94 T HN 1.132 nan 8.240 nan 0.000 0.497 95 S N -0.048 115.671 115.700 0.032 0.000 2.618 95 S HA 0.607 5.075 4.470 -0.004 0.000 0.277 95 S C 0.534 174.952 174.600 -0.304 0.000 1.138 95 S CA -0.939 57.234 58.200 -0.045 0.000 0.844 95 S CB 1.512 64.688 63.200 -0.040 0.000 1.127 95 S HN 0.006 nan 8.310 nan 0.000 0.474 96 I N 1.050 121.291 120.570 -0.549 0.000 2.530 96 I HA -0.095 4.072 4.170 -0.004 0.000 0.257 96 I C 1.992 177.947 176.117 -0.269 0.000 1.179 96 I CA 1.664 62.542 61.300 -0.702 0.000 1.440 96 I CB -0.283 37.392 38.000 -0.542 0.000 1.087 96 I HN 0.858 nan 8.210 nan 0.000 0.440 97 E N 0.336 120.439 120.200 -0.162 0.000 2.150 97 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 97 E C 1.056 177.626 176.600 -0.049 0.000 0.985 97 E CA 1.329 57.678 56.400 -0.086 0.000 0.814 97 E CB -0.106 29.558 29.700 -0.059 0.000 0.752 97 E HN 0.661 nan 8.360 nan 0.000 0.466 98 D N -0.227 120.154 120.400 -0.031 0.000 2.525 98 D HA -0.073 4.565 4.640 -0.004 0.000 0.229 98 D C -0.518 175.832 176.300 0.083 0.000 1.202 98 D CA -0.489 53.519 54.000 0.014 0.000 0.828 98 D CB -0.409 40.400 40.800 0.015 0.000 1.008 98 D HN -0.019 nan 8.370 nan 0.000 0.493 99 F N 2.732 122.593 119.950 -0.147 0.000 2.423 99 F HA 0.305 4.830 4.527 -0.004 0.000 0.356 99 F C 0.876 176.683 175.800 0.011 0.000 1.170 99 F CA -0.891 57.042 58.000 -0.112 0.000 1.163 99 F CB 0.573 39.353 39.000 -0.367 0.000 1.318 99 F HN 0.007 nan 8.300 nan 0.000 0.569 100 S N 2.162 117.795 115.700 -0.112 0.000 2.728 100 S HA 0.344 4.812 4.470 -0.004 0.000 0.257 100 S C -0.222 174.301 174.600 -0.128 0.000 1.060 100 S CA -0.400 57.752 58.200 -0.079 0.000 1.126 100 S CB 0.198 63.386 63.200 -0.021 0.000 1.099 100 S HN 0.427 nan 8.310 nan 0.000 0.617 101 E N 1.068 121.201 120.200 -0.111 0.000 2.293 101 E HA 0.650 4.998 4.350 -0.004 0.000 0.270 101 E C -1.538 175.036 176.600 -0.044 0.000 0.879 101 E CA -0.664 55.649 56.400 -0.145 0.000 0.756 101 E CB 2.578 32.231 29.700 -0.078 0.000 1.208 101 E HN 0.096 nan 8.360 nan 0.000 0.428 102 V N 2.647 122.418 119.914 -0.239 0.000 2.588 102 V HA 0.406 4.524 4.120 -0.004 0.000 0.304 102 V C -1.350 174.500 176.094 -0.407 0.000 1.042 102 V CA -0.784 61.448 62.300 -0.113 0.000 0.877 102 V CB 1.197 32.988 31.823 -0.054 0.000 0.996 102 V HN 0.533 nan 8.190 nan 0.000 0.425 103 Y N 4.447 124.458 120.300 -0.481 0.000 2.393 103 Y HA 0.732 5.280 4.550 -0.003 0.000 0.341 103 Y C -0.188 175.379 175.900 -0.554 0.000 0.988 103 Y CA -0.861 56.822 58.100 -0.694 0.000 1.078 103 Y CB 1.826 39.472 38.460 -1.356 0.000 1.203 103 Y HN 0.415 nan 8.280 nan 0.000 0.453 104 L N 3.911 125.004 121.223 -0.216 0.000 2.341 104 L HA 0.747 5.085 4.340 -0.004 0.000 0.278 104 L C -1.002 175.833 176.870 -0.058 0.000 1.005 104 L CA -1.015 53.735 54.840 -0.150 0.000 0.818 104 L CB 1.674 43.657 42.059 -0.128 0.000 1.259 104 L HN 0.289 nan 8.230 nan 0.000 0.418 105 V N 1.646 121.530 119.914 -0.049 0.000 2.409 105 V HA 0.629 4.746 4.120 -0.004 0.000 0.291 105 V C 0.201 176.296 176.094 0.003 0.000 1.020 105 V CA -0.350 61.968 62.300 0.029 0.000 0.848 105 V CB 1.762 33.645 31.823 0.099 0.000 0.990 105 V HN 0.946 nan 8.190 nan 0.000 0.430 106 T N 0.262 114.830 114.554 0.023 0.000 2.858 106 T HA 0.444 4.792 4.350 -0.004 0.000 0.285 106 T C 0.062 174.777 174.700 0.024 0.000 1.052 106 T CA -0.734 61.380 62.100 0.022 0.000 1.009 106 T CB 1.494 70.371 68.868 0.014 0.000 1.241 106 T HN 0.419 nan 8.240 nan 0.000 0.542 107 T N 2.139 116.707 114.554 0.023 0.000 2.891 107 T HA 0.143 4.491 4.350 -0.004 0.000 0.296 107 T C 0.059 174.768 174.700 0.016 0.000 1.025 107 T CA -0.131 61.979 62.100 0.017 0.000 1.149 107 T CB -0.323 68.556 68.868 0.018 0.000 1.007 107 T HN 0.559 nan 8.240 nan 0.000 0.528 108 L N 5.807 127.038 121.223 0.014 0.000 2.342 108 L HA 0.211 4.549 4.340 -0.004 0.000 0.285 108 L C 1.029 177.909 176.870 0.017 0.000 1.095 108 L CA 0.122 54.973 54.840 0.019 0.000 0.843 108 L CB 0.213 42.285 42.059 0.021 0.000 1.201 108 L HN 0.616 nan 8.230 nan 0.000 0.445 109 M N 2.921 122.530 119.600 0.015 0.000 2.216 109 M HA 0.238 4.715 4.480 -0.004 0.000 0.264 109 M C 1.698 178.006 176.300 0.013 0.000 1.080 109 M CA 1.168 56.475 55.300 0.012 0.000 1.153 109 M CB -1.124 31.479 32.600 0.005 0.000 1.356 109 M HN 0.834 nan 8.290 nan 0.000 0.432 110 G N 0.252 109.060 108.800 0.013 0.000 2.258 110 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.233 110 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.233 110 G C 0.251 175.150 174.900 -0.001 0.000 1.006 110 G CA 0.364 45.469 45.100 0.009 0.000 0.620 110 G HN 0.900 nan 8.290 nan 0.000 0.511 111 A N -0.246 122.574 122.820 0.000 0.000 2.606 111 A HA 0.739 5.057 4.320 -0.004 0.000 0.293 111 A C -0.684 176.896 177.584 -0.007 0.000 1.082 111 A CA 0.421 52.453 52.037 -0.008 0.000 0.685 111 A CB 1.226 20.221 19.000 -0.009 0.000 1.284 111 A HN 0.997 nan 8.150 nan 0.000 0.408 112 D N -0.354 120.039 120.400 -0.011 0.000 2.621 112 D HA 0.534 5.172 4.640 -0.004 0.000 0.255 112 D C 0.754 177.039 176.300 -0.025 0.000 1.122 112 D CA -0.714 53.277 54.000 -0.015 0.000 1.096 112 D CB 0.397 41.199 40.800 0.003 0.000 1.282 112 D HN 0.244 nan 8.370 nan 0.000 0.619 113 L N -0.366 120.834 121.223 -0.039 0.000 2.141 113 L HA -0.111 4.227 4.340 -0.004 0.000 0.209 113 L C 1.807 178.663 176.870 -0.023 0.000 1.094 113 L CA 0.830 55.646 54.840 -0.040 0.000 0.763 113 L CB -0.564 41.458 42.059 -0.061 0.000 0.908 113 L HN 0.405 nan 8.230 nan 0.000 0.437 114 N N 0.451 119.141 118.700 -0.017 0.000 2.036 114 N HA -0.211 4.527 4.740 -0.004 0.000 0.195 114 N C 1.529 177.039 175.510 -0.000 0.000 1.037 114 N CA 1.476 54.531 53.050 0.008 0.000 0.855 114 N CB -0.575 37.920 38.487 0.013 0.000 1.033 114 N HN 0.379 nan 8.380 nan 0.000 0.423 115 N N 1.179 119.870 118.700 -0.016 0.000 2.061 115 N HA -0.128 4.609 4.740 -0.004 0.000 0.193 115 N C 1.986 177.485 175.510 -0.018 0.000 1.030 115 N CA 0.790 53.827 53.050 -0.021 0.000 0.856 115 N CB -0.544 37.926 38.487 -0.028 0.000 1.023 115 N HN 0.216 nan 8.380 nan 0.000 0.424 116 I N 0.835 121.391 120.570 -0.023 0.000 2.163 116 I HA -0.230 3.938 4.170 -0.004 0.000 0.243 116 I C 2.293 178.387 176.117 -0.038 0.000 1.085 116 I CA 0.847 62.124 61.300 -0.037 0.000 1.347 116 I CB -0.384 37.588 38.000 -0.046 0.000 1.044 116 I HN -0.091 nan 8.210 nan 0.000 0.408 117 V N 0.338 120.241 119.914 -0.019 0.000 2.407 117 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 117 V C 2.486 178.581 176.094 0.002 0.000 1.055 117 V CA 1.917 64.215 62.300 -0.004 0.000 1.049 117 V CB -0.687 31.151 31.823 0.024 0.000 0.662 117 V HN 0.414 nan 8.190 nan 0.000 0.455 118 K N 0.610 121.013 120.400 0.005 0.000 2.025 118 K HA -0.151 4.166 4.320 -0.004 0.000 0.207 118 K C 2.261 178.860 176.600 -0.001 0.000 1.049 118 K CA 1.759 58.050 56.287 0.007 0.000 0.933 118 K CB -0.169 32.335 32.500 0.008 0.000 0.714 118 K HN 0.592 nan 8.250 nan 0.000 0.438 119 S N -0.631 115.064 115.700 -0.009 0.000 2.558 119 S HA 0.015 4.482 4.470 -0.004 0.000 0.217 119 S C 0.509 175.103 174.600 -0.011 0.000 0.975 119 S CA -0.282 57.913 58.200 -0.009 0.000 0.912 119 S CB 0.305 63.499 63.200 -0.010 0.000 0.776 119 S HN 0.327 nan 8.310 nan 0.000 0.526 120 Q N 0.012 119.801 119.800 -0.019 0.000 2.352 120 Q HA 0.589 4.927 4.340 -0.004 0.000 0.270 120 Q C -1.742 174.239 176.000 -0.031 0.000 1.006 120 Q CA -0.598 55.190 55.803 -0.025 0.000 0.880 120 Q CB 2.182 30.896 28.738 -0.040 0.000 1.392 120 Q HN 0.365 nan 8.270 nan 0.000 0.401 121 A N 4.152 126.962 122.820 -0.018 0.000 2.440 121 A HA 0.494 4.812 4.320 -0.004 0.000 0.251 121 A C -0.603 176.967 177.584 -0.025 0.000 1.089 121 A CA -0.108 51.922 52.037 -0.012 0.000 0.779 121 A CB 0.155 19.157 19.000 0.003 0.000 1.022 121 A HN 0.656 nan 8.150 nan 0.000 0.492 122 L N 2.878 124.086 121.223 -0.024 0.000 2.307 122 L HA 0.378 4.716 4.340 -0.004 0.000 0.284 122 L C 0.913 177.809 176.870 0.043 0.000 1.023 122 L CA -0.523 54.295 54.840 -0.037 0.000 0.810 122 L CB 1.763 43.781 42.059 -0.069 0.000 1.231 122 L HN 0.896 nan 8.230 nan 0.000 0.423 123 S N -0.171 115.585 115.700 0.094 0.000 2.593 123 S HA 0.015 4.483 4.470 -0.004 0.000 0.269 123 S C 0.659 175.352 174.600 0.156 0.000 1.334 123 S CA -0.401 57.872 58.200 0.122 0.000 1.015 123 S CB 1.478 64.758 63.200 0.134 0.000 0.912 123 S HN 0.753 nan 8.310 nan 0.000 0.541 124 D N 0.775 121.258 120.400 0.137 0.000 2.117 124 D HA -0.134 4.504 4.640 -0.004 0.000 0.197 124 D C 1.600 178.000 176.300 0.168 0.000 0.987 124 D CA 1.666 55.768 54.000 0.170 0.000 0.829 124 D CB -0.171 40.722 40.800 0.155 0.000 0.961 124 D HN 0.751 nan 8.370 nan 0.000 0.460 125 E N -1.154 119.126 120.200 0.134 0.000 2.110 125 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 125 E C 1.799 178.531 176.600 0.220 0.000 0.988 125 E CA 1.061 57.535 56.400 0.124 0.000 0.804 125 E CB -0.239 29.506 29.700 0.074 0.000 0.745 125 E HN 0.548 nan 8.360 nan 0.000 0.458 126 H N -0.774 118.387 119.070 0.152 0.000 2.395 126 H HA -0.025 4.529 4.556 -0.004 0.000 0.299 126 H C 1.785 177.228 175.328 0.192 0.000 1.070 126 H CA 0.986 57.144 56.048 0.184 0.000 1.356 126 H CB 0.321 30.164 29.762 0.134 0.000 1.401 126 H HN -0.010 nan 8.280 nan 0.000 0.524 127 V N 0.679 120.794 119.914 0.336 0.000 2.358 127 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 127 V C 2.157 178.449 176.094 0.329 0.000 1.047 127 V CA 1.860 64.331 62.300 0.286 0.000 1.035 127 V CB -0.496 31.479 31.823 0.254 0.000 0.658 127 V HN 0.514 nan 8.190 nan 0.000 0.452 128 Q N -1.007 118.941 119.800 0.247 0.000 2.077 128 Q HA -0.251 4.087 4.340 -0.004 0.000 0.206 128 Q C 2.178 178.429 176.000 0.418 0.000 0.989 128 Q CA 2.269 58.192 55.803 0.200 0.000 0.853 128 Q CB -0.319 28.416 28.738 -0.005 0.000 0.907 128 Q HN 0.634 nan 8.270 nan 0.000 0.418 129 F N 0.895 120.874 119.950 0.049 0.000 2.113 129 F HA -0.122 4.403 4.527 -0.003 0.000 0.297 129 F C 1.735 177.482 175.800 -0.088 0.000 1.103 129 F CA 1.150 58.943 58.000 -0.344 0.000 1.248 129 F CB -0.366 38.390 39.000 -0.407 0.000 0.999 129 F HN -0.021 nan 8.300 nan 0.000 0.475 130 L N -0.691 120.517 121.223 -0.024 0.000 2.017 130 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 130 L C 2.326 179.151 176.870 -0.074 0.000 1.073 130 L CA 1.280 56.047 54.840 -0.122 0.000 0.745 130 L CB -0.844 41.241 42.059 0.044 0.000 0.894 130 L HN -0.023 nan 8.230 nan 0.000 0.432 131 V N -1.382 118.596 119.914 0.107 0.000 2.548 131 V HA -0.281 3.836 4.120 -0.004 0.000 0.249 131 V C 2.136 178.164 176.094 -0.111 0.000 1.055 131 V CA 1.261 63.636 62.300 0.125 0.000 1.065 131 V CB -0.724 31.322 31.823 0.371 0.000 0.681 131 V HN 0.387 nan 8.190 nan 0.000 0.462 132 Y N 1.535 121.667 120.300 -0.280 0.000 2.097 132 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 132 Y C 2.630 178.309 175.900 -0.369 0.000 1.152 132 Y CA 2.159 59.899 58.100 -0.599 0.000 1.136 132 Y CB -0.385 37.916 38.460 -0.265 0.000 0.975 132 Y HN 0.273 nan 8.280 nan 0.000 0.498 133 Q N -0.597 118.960 119.800 -0.405 0.000 2.084 133 Q HA -0.199 4.139 4.340 -0.004 0.000 0.202 133 Q C 2.239 178.033 176.000 -0.343 0.000 0.978 133 Q CA 1.722 57.273 55.803 -0.421 0.000 0.844 133 Q CB -0.411 28.092 28.738 -0.392 0.000 0.898 133 Q HN 0.533 nan 8.270 nan 0.000 0.426 134 L N 0.537 121.595 121.223 -0.276 0.000 2.017 134 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 134 L C 1.919 178.650 176.870 -0.233 0.000 1.073 134 L CA 1.635 56.350 54.840 -0.209 0.000 0.745 134 L CB -0.389 41.580 42.059 -0.150 0.000 0.894 134 L HN 0.188 nan 8.230 nan 0.000 0.432 135 L N -0.762 120.290 121.223 -0.285 0.000 2.141 135 L HA -0.170 4.168 4.340 -0.004 0.000 0.209 135 L C 2.806 179.496 176.870 -0.300 0.000 1.094 135 L CA 1.278 55.954 54.840 -0.273 0.000 0.763 135 L CB -0.500 41.384 42.059 -0.291 0.000 0.908 135 L HN 0.315 nan 8.230 nan 0.000 0.437 136 R N 0.104 120.351 120.500 -0.421 0.000 2.075 136 R HA -0.115 4.222 4.340 -0.004 0.000 0.232 136 R C 2.248 178.406 176.300 -0.237 0.000 1.126 136 R CA 1.330 57.224 56.100 -0.343 0.000 0.963 136 R CB -0.408 29.573 30.300 -0.532 0.000 0.858 136 R HN 0.380 nan 8.270 nan 0.000 0.435 137 G N 1.206 109.852 108.800 -0.257 0.000 2.418 137 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.217 137 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.217 137 G C 1.286 176.027 174.900 -0.264 0.000 1.158 137 G CA 0.490 45.388 45.100 -0.336 0.000 0.771 137 G HN 0.271 nan 8.290 nan 0.000 0.545 138 L N 0.716 121.799 121.223 -0.235 0.000 2.093 138 L HA 0.129 4.466 4.340 -0.004 0.000 0.208 138 L C 2.703 179.370 176.870 -0.339 0.000 1.085 138 L CA 2.100 56.754 54.840 -0.311 0.000 0.755 138 L CB -0.446 41.409 42.059 -0.341 0.000 0.904 138 L HN 0.281 nan 8.230 nan 0.000 0.435 139 K N -1.632 118.656 120.400 -0.186 0.000 2.020 139 K HA -0.310 4.008 4.320 -0.004 0.000 0.212 139 K C 2.273 178.886 176.600 0.022 0.000 1.050 139 K CA 2.181 58.441 56.287 -0.045 0.000 0.929 139 K CB -0.547 31.959 32.500 0.009 0.000 0.714 139 K HN 0.308 nan 8.250 nan 0.000 0.443 140 Y N 1.455 121.654 120.300 -0.167 0.000 2.097 140 Y HA -0.219 4.330 4.550 -0.003 0.000 0.282 140 Y C 1.982 177.843 175.900 -0.066 0.000 1.152 140 Y CA 1.878 59.899 58.100 -0.132 0.000 1.136 140 Y CB -0.270 37.973 38.460 -0.362 0.000 0.975 140 Y HN 0.061 nan 8.280 nan 0.000 0.498 141 I N -0.808 119.748 120.570 -0.024 0.000 2.127 141 I HA -0.435 3.733 4.170 -0.004 0.000 0.241 141 I C 2.352 178.495 176.117 0.044 0.000 1.075 141 I CA 2.073 63.363 61.300 -0.017 0.000 1.334 141 I CB -0.711 37.321 38.000 0.054 0.000 1.040 141 I HN 0.341 nan 8.210 nan 0.000 0.405 142 H N -0.019 119.048 119.070 -0.005 0.000 2.387 142 H HA -0.154 4.400 4.556 -0.003 0.000 0.299 142 H C 2.539 177.857 175.328 -0.016 0.000 1.099 142 H CA 1.370 57.422 56.048 0.006 0.000 1.315 142 H CB 0.004 29.788 29.762 0.037 0.000 1.380 142 H HN 0.416 nan 8.280 nan 0.000 0.513 143 S N 0.654 116.409 115.700 0.092 0.000 2.423 143 S HA -0.054 4.414 4.470 -0.004 0.000 0.231 143 S C 2.182 176.773 174.600 -0.016 0.000 1.014 143 S CA 0.610 58.828 58.200 0.029 0.000 0.965 143 S CB -0.066 63.140 63.200 0.011 0.000 0.785 143 S HN 0.425 nan 8.310 nan 0.000 0.495 144 A N 0.867 123.651 122.820 -0.060 0.000 2.235 144 A HA 0.517 4.835 4.320 -0.004 0.000 0.208 144 A C 1.738 179.320 177.584 -0.004 0.000 1.172 144 A CA 0.601 52.628 52.037 -0.017 0.000 0.786 144 A CB -1.220 17.769 19.000 -0.019 0.000 0.804 144 A HN 1.597 nan 8.150 nan 0.000 0.479 145 G N -1.166 107.636 108.800 0.003 0.000 2.132 145 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.228 145 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.228 145 G C -0.164 174.722 174.900 -0.022 0.000 1.000 145 G CA 0.169 45.270 45.100 0.001 0.000 0.693 145 G HN 0.291 nan 8.290 nan 0.000 0.515 146 I N 0.850 121.405 120.570 -0.026 0.000 2.412 146 I HA 0.562 4.730 4.170 -0.004 0.000 0.296 146 I C 0.678 176.852 176.117 0.095 0.000 0.987 146 I CA -1.662 59.608 61.300 -0.050 0.000 1.180 146 I CB 1.476 39.359 38.000 -0.195 0.000 1.340 146 I HN 0.040 nan 8.210 nan 0.000 0.455 147 I N 4.848 125.473 120.570 0.093 0.000 2.404 147 I HA 0.236 4.404 4.170 -0.004 0.000 0.293 147 I C 1.315 177.566 176.117 0.223 0.000 0.992 147 I CA -0.661 60.751 61.300 0.187 0.000 1.149 147 I CB 1.823 39.927 38.000 0.173 0.000 1.315 147 I HN 0.561 nan 8.210 nan 0.000 0.446 148 H N 6.652 125.847 119.070 0.208 0.000 2.284 148 H HA 0.006 4.560 4.556 -0.004 0.000 0.304 148 H C 1.145 176.537 175.328 0.107 0.000 1.069 148 H CA 2.086 58.229 56.048 0.158 0.000 1.327 148 H CB 0.438 30.281 29.762 0.136 0.000 1.387 148 H HN 0.664 nan 8.280 nan 0.000 0.498 149 R N -1.241 119.462 120.500 0.337 0.000 3.590 149 R HA -0.178 4.160 4.340 -0.004 0.000 0.463 149 R C -0.309 176.087 176.300 0.160 0.000 0.657 149 R CA 1.384 57.583 56.100 0.165 0.000 1.512 149 R CB -1.457 28.898 30.300 0.092 0.000 2.154 149 R HN 0.344 nan 8.270 nan 0.000 0.409 150 D N 0.106 120.700 120.400 0.322 0.000 2.992 150 D HA 0.192 4.829 4.640 -0.004 0.000 0.372 150 D C -1.222 175.101 176.300 0.040 0.000 1.374 150 D CA -0.406 53.703 54.000 0.182 0.000 0.769 150 D CB 0.442 41.331 40.800 0.148 0.000 1.215 150 D HN 0.017 nan 8.370 nan 0.000 0.473 151 L N 2.091 123.185 121.223 -0.214 0.000 2.410 151 L HA 0.354 4.692 4.340 -0.004 0.000 0.273 151 L C 0.097 176.833 176.870 -0.224 0.000 1.152 151 L CA 0.719 55.259 54.840 -0.500 0.000 0.855 151 L CB 0.056 41.840 42.059 -0.458 0.000 1.129 151 L HN 0.198 nan 8.230 nan 0.000 0.463 152 K N 3.049 123.268 120.400 -0.303 0.000 2.571 152 K HA 0.493 4.811 4.320 -0.004 0.000 0.289 152 K C -2.756 173.590 176.600 -0.423 0.000 1.028 152 K CA -1.524 54.466 56.287 -0.495 0.000 0.895 152 K CB 0.732 32.949 32.500 -0.472 0.000 1.534 152 K HN 0.052 nan 8.250 nan 0.000 0.421 153 P HA -0.241 nan 4.420 nan 0.000 0.217 153 P C 1.214 178.424 177.300 -0.149 0.000 1.151 153 P CA 2.115 65.055 63.100 -0.266 0.000 0.849 153 P CB 0.050 31.617 31.700 -0.221 0.000 0.787 154 S N -2.353 113.269 115.700 -0.129 0.000 2.522 154 S HA 0.004 4.472 4.470 -0.004 0.000 0.227 154 S C 1.469 176.045 174.600 -0.040 0.000 0.986 154 S CA 0.580 58.763 58.200 -0.028 0.000 0.929 154 S CB -0.838 62.378 63.200 0.026 0.000 0.769 154 S HN 0.089 nan 8.310 nan 0.000 0.529 155 N N 1.041 119.687 118.700 -0.091 0.000 2.280 155 N HA 0.216 4.954 4.740 -0.004 0.000 0.192 155 N C -0.745 174.714 175.510 -0.087 0.000 1.109 155 N CA 0.146 53.150 53.050 -0.076 0.000 0.855 155 N CB 0.977 39.434 38.487 -0.050 0.000 0.974 155 N HN 0.274 nan 8.380 nan 0.000 0.482 156 V N 1.203 121.060 119.914 -0.095 0.000 2.350 156 V HA 0.566 4.684 4.120 -0.004 0.000 0.285 156 V C 0.006 176.061 176.094 -0.064 0.000 1.014 156 V CA -1.277 60.969 62.300 -0.091 0.000 0.831 156 V CB 1.075 32.830 31.823 -0.113 0.000 1.000 156 V HN 0.090 nan 8.190 nan 0.000 0.433 157 A N 5.081 127.868 122.820 -0.054 0.000 2.331 157 A HA 0.817 5.135 4.320 -0.004 0.000 0.283 157 A C -0.506 177.054 177.584 -0.040 0.000 1.142 157 A CA -0.363 51.653 52.037 -0.035 0.000 0.812 157 A CB 0.984 19.969 19.000 -0.026 0.000 1.074 157 A HN 0.720 nan 8.150 nan 0.000 0.497 158 V N 3.949 123.848 119.914 -0.026 0.000 2.569 158 V HA 0.289 4.407 4.120 -0.004 0.000 0.301 158 V C -0.448 175.647 176.094 0.002 0.000 1.044 158 V CA -0.984 61.303 62.300 -0.021 0.000 0.874 158 V CB 1.722 33.533 31.823 -0.019 0.000 1.002 158 V HN 1.109 nan 8.190 nan 0.000 0.424 159 N N 3.081 121.786 118.700 0.010 0.000 2.447 159 N HA 0.259 4.997 4.740 -0.004 0.000 0.271 159 N C 0.654 176.191 175.510 0.045 0.000 1.226 159 N CA -0.598 52.466 53.050 0.024 0.000 0.980 159 N CB 0.652 39.153 38.487 0.023 0.000 1.206 159 N HN 0.589 nan 8.380 nan 0.000 0.558 160 E N -1.145 119.082 120.200 0.046 0.000 2.333 160 E HA -0.134 4.214 4.350 -0.004 0.000 0.198 160 E C -0.261 176.385 176.600 0.077 0.000 1.007 160 E CA 0.976 57.411 56.400 0.058 0.000 0.845 160 E CB -0.157 29.570 29.700 0.045 0.000 0.766 160 E HN 0.577 nan 8.360 nan 0.000 0.507 161 D N 0.052 120.497 120.400 0.075 0.000 2.319 161 D HA 0.046 4.684 4.640 -0.004 0.000 0.230 161 D C 0.128 176.515 176.300 0.144 0.000 1.094 161 D CA 0.098 54.154 54.000 0.092 0.000 0.856 161 D CB 0.235 41.080 40.800 0.074 0.000 0.915 161 D HN -0.164 nan 8.370 nan 0.000 0.517 162 S N -0.034 115.750 115.700 0.141 0.000 3.445 162 S HA -0.245 4.223 4.470 -0.004 0.000 0.319 162 S C 0.219 174.838 174.600 0.031 0.000 1.209 162 S CA 0.529 58.822 58.200 0.156 0.000 0.934 162 S CB -1.599 61.781 63.200 0.299 0.000 0.999 162 S HN 0.509 nan 8.310 nan 0.000 0.582 163 E N 0.242 120.460 120.200 0.030 0.000 2.360 163 E HA 0.469 4.817 4.350 -0.004 0.000 0.269 163 E C -0.026 176.522 176.600 -0.086 0.000 1.022 163 E CA -0.061 56.316 56.400 -0.039 0.000 0.887 163 E CB 0.766 30.473 29.700 0.012 0.000 0.990 163 E HN 0.433 nan 8.360 nan 0.000 0.426 164 L N 3.479 124.614 121.223 -0.147 0.000 2.341 164 L HA 0.506 4.844 4.340 -0.004 0.000 0.278 164 L C -0.964 175.852 176.870 -0.090 0.000 1.005 164 L CA -0.577 54.183 54.840 -0.133 0.000 0.818 164 L CB 0.912 42.849 42.059 -0.202 0.000 1.259 164 L HN 0.476 nan 8.230 nan 0.000 0.418 165 R N 5.436 125.898 120.500 -0.063 0.000 2.575 165 R HA 0.517 4.855 4.340 -0.004 0.000 0.293 165 R C -1.148 175.119 176.300 -0.054 0.000 0.983 165 R CA -0.833 55.243 56.100 -0.040 0.000 0.887 165 R CB 2.278 32.568 30.300 -0.017 0.000 1.184 165 R HN 0.596 nan 8.270 nan 0.000 0.445 166 I N 4.495 125.035 120.570 -0.050 0.000 2.533 166 I HA 0.094 4.261 4.170 -0.004 0.000 0.284 166 I C 0.065 176.109 176.117 -0.121 0.000 1.109 166 I CA -0.012 61.249 61.300 -0.066 0.000 1.412 166 I CB 0.394 38.379 38.000 -0.026 0.000 1.396 166 I HN 0.293 nan 8.210 nan 0.000 0.543 167 L N 6.435 127.578 121.223 -0.135 0.000 2.307 167 L HA 0.401 4.739 4.340 -0.004 0.000 0.282 167 L C -0.356 176.334 176.870 -0.301 0.000 1.051 167 L CA -0.711 54.004 54.840 -0.207 0.000 0.804 167 L CB 1.090 43.073 42.059 -0.127 0.000 1.197 167 L HN 0.821 nan 8.230 nan 0.000 0.431 168 D N 1.680 121.726 120.400 -0.590 0.000 10.869 168 D HA -0.318 4.319 4.640 -0.004 0.000 0.365 168 D C -0.653 174.993 176.300 -1.089 0.000 3.075 168 D CA 0.736 54.264 54.000 -0.787 0.000 2.532 168 D CB -0.495 40.078 40.800 -0.379 0.000 1.131 168 D HN 0.357 nan 8.370 nan 0.000 0.972 169 F N 0.214 119.921 119.950 -0.404 0.000 2.814 169 F HA 0.602 5.127 4.527 -0.004 0.000 0.326 169 F C 1.913 177.326 175.800 -0.645 0.000 1.159 169 F CA 0.009 57.672 58.000 -0.562 0.000 1.234 169 F CB 0.954 39.788 39.000 -0.276 0.000 1.016 169 F HN 1.004 nan 8.300 nan 0.000 0.510 170 G N 0.553 108.973 108.800 -0.633 0.000 2.157 170 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.239 170 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.239 170 G C 0.234 175.060 174.900 -0.123 0.000 0.982 170 G CA -0.290 44.648 45.100 -0.269 0.000 0.650 170 G HN 0.294 nan 8.290 nan 0.000 0.527 171 L N 0.005 121.150 121.223 -0.130 0.000 2.543 171 L HA 0.407 4.745 4.340 -0.004 0.000 0.285 171 L C 0.885 177.707 176.870 -0.080 0.000 1.236 171 L CA 0.964 55.752 54.840 -0.087 0.000 0.871 171 L CB 0.238 42.245 42.059 -0.086 0.000 1.121 171 L HN 1.099 nan 8.230 nan 0.000 0.501 185 T N 0.285 114.743 114.554 -0.160 0.000 2.901 185 T HA 0.373 4.721 4.350 -0.004 0.000 0.301 185 T C 1.221 175.866 174.700 -0.093 0.000 1.012 185 T CA 0.547 62.472 62.100 -0.292 0.000 1.135 185 T CB 0.083 68.680 68.868 -0.451 0.000 0.936 185 T HN 0.888 nan 8.240 nan 0.000 0.539 186 R N 3.023 123.474 120.500 -0.082 0.000 2.432 186 R HA 0.126 4.463 4.340 -0.004 0.000 0.260 186 R C 0.766 177.196 176.300 0.217 0.000 0.935 186 R CA -0.351 55.802 56.100 0.089 0.000 1.080 186 R CB 0.037 30.390 30.300 0.088 0.000 1.155 186 R HN 0.540 nan 8.270 nan 0.000 0.531 187 W N 0.502 121.787 121.300 -0.024 0.000 2.468 187 W HA -0.045 4.613 4.660 -0.004 0.000 0.262 187 W C 0.361 176.652 176.519 -0.379 0.000 1.241 187 W CA 0.424 57.611 57.345 -0.262 0.000 1.232 187 W CB -0.507 28.636 29.460 -0.529 0.000 1.124 187 W HN 0.227 nan 8.180 nan 0.000 0.597 188 Y N -1.170 119.358 120.300 0.380 0.000 2.500 188 Y HA 0.298 4.846 4.550 -0.004 0.000 0.246 188 Y C 1.138 177.250 175.900 0.354 0.000 1.146 188 Y CA -0.740 57.563 58.100 0.338 0.000 1.230 188 Y CB -0.207 38.375 38.460 0.203 0.000 1.214 188 Y HN -0.408 nan 8.280 nan 0.000 0.526 189 R N 1.707 122.413 120.500 0.343 0.000 2.340 189 R HA 0.521 4.858 4.340 -0.004 0.000 0.300 189 R C 0.276 176.579 176.300 0.004 0.000 1.069 189 R CA -0.289 55.916 56.100 0.177 0.000 0.984 189 R CB 0.946 31.291 30.300 0.075 0.000 1.003 189 R HN 0.179 nan 8.270 nan 0.000 0.459 190 A N 5.312 128.064 122.820 -0.113 0.000 2.531 190 A HA 0.121 4.438 4.320 -0.004 0.000 0.236 190 A C -1.458 175.779 177.584 -0.578 0.000 1.062 190 A CA -1.012 50.686 52.037 -0.566 0.000 0.760 190 A CB 0.062 18.935 19.000 -0.213 0.000 0.995 190 A HN 0.486 nan 8.150 nan 0.000 0.501 191 P HA -0.209 nan 4.420 nan 0.000 0.216 191 P C 1.388 178.512 177.300 -0.293 0.000 1.150 191 P CA 1.630 64.392 63.100 -0.563 0.000 0.837 191 P CB 0.096 31.392 31.700 -0.674 0.000 0.786 192 E N 0.025 120.084 120.200 -0.236 0.000 2.153 192 E HA -0.154 4.193 4.350 -0.004 0.000 0.194 192 E C 1.980 178.605 176.600 0.041 0.000 0.988 192 E CA 1.180 57.560 56.400 -0.034 0.000 0.811 192 E CB -1.203 28.525 29.700 0.047 0.000 0.746 192 E HN 0.284 nan 8.360 nan 0.000 0.466 193 I N 0.728 121.240 120.570 -0.097 0.000 2.233 193 I HA -0.227 3.940 4.170 -0.004 0.000 0.243 193 I C 2.702 178.801 176.117 -0.030 0.000 1.093 193 I CA 0.897 62.118 61.300 -0.132 0.000 1.380 193 I CB -0.241 37.610 38.000 -0.249 0.000 1.067 193 I HN 0.028 nan 8.210 nan 0.000 0.413 194 M N 0.164 119.733 119.600 -0.052 0.000 2.106 194 M HA -0.213 4.265 4.480 -0.004 0.000 0.259 194 M C 2.078 178.480 176.300 0.170 0.000 1.068 194 M CA 1.883 57.197 55.300 0.024 0.000 1.100 194 M CB -1.075 31.425 32.600 -0.166 0.000 1.351 194 M HN 0.249 nan 8.290 nan 0.000 0.404 195 L N -0.201 121.089 121.223 0.111 0.000 2.629 195 L HA 0.074 4.412 4.340 -0.004 0.000 0.230 195 L C 0.394 177.395 176.870 0.218 0.000 1.151 195 L CA -0.242 54.718 54.840 0.200 0.000 0.924 195 L CB -0.791 41.342 42.059 0.122 0.000 1.137 195 L HN 0.403 nan 8.230 nan 0.000 0.457 196 N N 0.335 119.145 118.700 0.183 0.000 2.735 196 N HA -0.269 4.469 4.740 -0.004 0.000 0.248 196 N C -0.254 175.383 175.510 0.211 0.000 1.083 196 N CA 0.223 53.369 53.050 0.160 0.000 0.703 196 N CB -0.847 37.714 38.487 0.122 0.000 1.005 196 N HN 0.566 nan 8.380 nan 0.000 0.550 197 W N 1.245 122.583 121.300 0.064 0.000 2.381 197 W HA 0.079 4.739 4.660 -0.000 0.000 0.321 197 W C 0.858 177.418 176.519 0.067 0.000 1.407 197 W CA -0.531 56.855 57.345 0.067 0.000 1.274 197 W CB 0.234 29.748 29.460 0.089 0.000 1.310 197 W HN 0.193 nan 8.180 nan 0.000 0.551 198 M N 4.835 124.014 119.600 -0.702 0.000 2.557 198 M HA -0.109 4.369 4.480 -0.004 0.000 0.259 198 M C 0.312 175.822 176.300 -1.317 0.000 1.086 198 M CA 1.218 55.960 55.300 -0.931 0.000 1.096 198 M CB -0.569 31.382 32.600 -1.081 0.000 1.424 198 M HN 0.444 nan 8.290 nan 0.000 0.488 199 H N -0.640 117.676 119.070 -1.256 0.000 2.492 199 H HA 0.199 4.752 4.556 -0.005 0.000 0.264 199 H C -0.363 174.733 175.328 -0.386 0.000 1.150 199 H CA -0.639 54.889 56.048 -0.867 0.000 0.962 199 H CB -0.845 28.449 29.762 -0.781 0.000 1.766 199 H HN 0.291 nan 8.280 nan 0.000 0.589 200 Y N 1.270 121.514 120.300 -0.093 0.000 2.385 200 Y HA 0.219 4.767 4.550 -0.003 0.000 0.346 200 Y C 0.469 176.440 175.900 0.119 0.000 1.270 200 Y CA -0.987 57.249 58.100 0.228 0.000 1.472 200 Y CB 0.458 39.042 38.460 0.206 0.000 1.354 200 Y HN 0.122 nan 8.280 nan 0.000 0.611 201 N N -1.023 117.853 118.700 0.294 0.000 3.455 201 N HA 0.113 4.850 4.740 -0.004 0.000 0.358 201 N C 0.823 176.419 175.510 0.144 0.000 1.580 201 N CA -0.277 52.856 53.050 0.138 0.000 0.692 201 N CB -0.244 38.285 38.487 0.071 0.000 1.978 201 N HN 0.671 nan 8.380 nan 0.000 0.651 202 Q N -0.166 119.607 119.800 -0.046 0.000 2.197 202 Q HA -0.184 4.153 4.340 -0.004 0.000 0.207 202 Q C 1.152 177.083 176.000 -0.114 0.000 0.984 202 Q CA 2.924 58.542 55.803 -0.308 0.000 0.869 202 Q CB -1.955 26.285 28.738 -0.829 0.000 0.906 202 Q HN 0.872 nan 8.270 nan 0.000 0.426 203 T N 0.056 114.628 114.554 0.031 0.000 2.869 203 T HA -0.158 4.190 4.350 -0.004 0.000 0.270 203 T C 1.993 176.811 174.700 0.196 0.000 1.082 203 T CA 2.099 64.280 62.100 0.137 0.000 1.123 203 T CB -1.189 67.763 68.868 0.139 0.000 0.856 203 T HN 0.323 nan 8.240 nan 0.000 0.499 204 V N 0.550 120.577 119.914 0.188 0.000 2.469 204 V HA -0.177 3.941 4.120 -0.004 0.000 0.251 204 V C 1.985 178.220 176.094 0.235 0.000 1.064 204 V CA 2.109 64.518 62.300 0.181 0.000 1.066 204 V CB -0.787 31.085 31.823 0.082 0.000 0.667 204 V HN 0.298 nan 8.190 nan 0.000 0.461 205 D N 0.294 120.846 120.400 0.254 0.000 2.277 205 D HA 0.026 4.664 4.640 -0.004 0.000 0.208 205 D C 2.165 178.602 176.300 0.229 0.000 0.962 205 D CA 0.999 55.151 54.000 0.253 0.000 0.865 205 D CB 0.036 41.039 40.800 0.338 0.000 0.939 205 D HN 0.436 nan 8.370 nan 0.000 0.510 206 I N 0.459 121.183 120.570 0.256 0.000 2.286 206 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 206 I C 2.380 178.614 176.117 0.195 0.000 1.104 206 I CA 0.605 62.026 61.300 0.202 0.000 1.397 206 I CB -1.008 37.111 38.000 0.198 0.000 1.072 206 I HN 0.251 nan 8.210 nan 0.000 0.417 207 W N 2.310 123.672 121.300 0.103 0.000 2.302 207 W HA -0.292 4.367 4.660 -0.003 0.000 0.320 207 W C 2.541 179.140 176.519 0.132 0.000 1.241 207 W CA 2.212 59.622 57.345 0.107 0.000 1.264 207 W CB -0.375 29.138 29.460 0.089 0.000 1.154 207 W HN 0.111 nan 8.180 nan 0.000 0.483 208 S N 0.708 116.605 115.700 0.329 0.000 2.368 208 S HA -0.195 4.272 4.470 -0.004 0.000 0.225 208 S C 1.857 176.521 174.600 0.107 0.000 1.030 208 S CA 1.740 60.092 58.200 0.254 0.000 0.999 208 S CB -0.886 62.436 63.200 0.204 0.000 0.844 208 S HN 0.147 nan 8.310 nan 0.000 0.459 209 V N 1.930 121.879 119.914 0.057 0.000 2.332 209 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 209 V C 2.645 178.726 176.094 -0.021 0.000 1.055 209 V CA 2.001 64.308 62.300 0.013 0.000 1.038 209 V CB -1.653 30.181 31.823 0.020 0.000 0.651 209 V HN 0.592 nan 8.190 nan 0.000 0.450 210 G N -0.886 107.865 108.800 -0.082 0.000 2.514 210 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.217 210 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.217 210 G C 1.763 176.557 174.900 -0.177 0.000 1.198 210 G CA 1.502 46.491 45.100 -0.185 0.000 0.780 210 G HN 0.544 nan 8.290 nan 0.000 0.565 211 C N 0.322 119.523 119.300 -0.165 0.000 2.413 211 C HA -0.013 4.444 4.460 -0.004 0.000 0.276 211 C C 2.864 177.929 174.990 0.125 0.000 1.248 211 C CA 0.630 59.633 59.018 -0.025 0.000 1.742 211 C CB -1.133 26.683 27.740 0.127 0.000 2.017 211 C HN 0.479 nan 8.230 nan 0.000 0.481 212 I N 0.570 121.241 120.570 0.167 0.000 2.163 212 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 212 I C 2.681 178.825 176.117 0.044 0.000 1.085 212 I CA 2.045 63.412 61.300 0.111 0.000 1.347 212 I CB -0.442 37.562 38.000 0.007 0.000 1.044 212 I HN 0.407 nan 8.210 nan 0.000 0.408 213 M N 0.716 120.314 119.600 -0.003 0.000 2.117 213 M HA -0.199 4.279 4.480 -0.004 0.000 0.262 213 M C 2.426 178.672 176.300 -0.090 0.000 1.065 213 M CA 2.153 57.433 55.300 -0.033 0.000 1.114 213 M CB -0.169 32.396 32.600 -0.059 0.000 1.361 213 M HN 0.226 nan 8.290 nan 0.000 0.408 214 A N 0.297 123.036 122.820 -0.135 0.000 1.892 214 A HA -0.291 4.027 4.320 -0.004 0.000 0.218 214 A C 1.974 179.574 177.584 0.026 0.000 1.188 214 A CA 2.333 54.313 52.037 -0.095 0.000 0.631 214 A CB -1.075 17.920 19.000 -0.008 0.000 0.822 214 A HN 0.761 nan 8.150 nan 0.000 0.447 215 E N -0.379 119.844 120.200 0.039 0.000 2.150 215 E HA -0.097 4.250 4.350 -0.004 0.000 0.193 215 E C 1.901 178.532 176.600 0.051 0.000 0.985 215 E CA 0.788 57.228 56.400 0.066 0.000 0.814 215 E CB -0.190 29.598 29.700 0.147 0.000 0.752 215 E HN 0.649 nan 8.360 nan 0.000 0.466 216 L N 0.367 121.613 121.223 0.039 0.000 2.056 216 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 216 L C 2.455 179.345 176.870 0.032 0.000 1.078 216 L CA 0.778 55.637 54.840 0.032 0.000 0.749 216 L CB -0.315 41.768 42.059 0.040 0.000 0.901 216 L HN 0.258 nan 8.230 nan 0.000 0.433 217 L N -0.897 120.341 121.223 0.025 0.000 2.072 217 L HA -0.168 4.170 4.340 -0.004 0.000 0.205 217 L C 2.495 179.396 176.870 0.051 0.000 1.079 217 L CA 1.141 55.999 54.840 0.030 0.000 0.752 217 L CB -0.317 41.726 42.059 -0.027 0.000 0.906 217 L HN 0.347 nan 8.230 nan 0.000 0.436 218 Q N -0.577 119.260 119.800 0.062 0.000 2.384 218 Q HA 0.122 4.459 4.340 -0.004 0.000 0.207 218 Q C 1.342 177.355 176.000 0.022 0.000 0.904 218 Q CA 0.757 56.591 55.803 0.052 0.000 0.933 218 Q CB 0.888 29.662 28.738 0.061 0.000 1.077 218 Q HN 0.578 nan 8.270 nan 0.000 0.522 219 G N 2.838 111.653 108.800 0.024 0.000 2.153 219 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.252 219 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.252 219 G C 0.032 174.942 174.900 0.017 0.000 0.994 219 G CA 1.106 46.217 45.100 0.018 0.000 0.698 219 G HN 0.397 nan 8.290 nan 0.000 0.521 220 K N -1.820 118.587 120.400 0.011 0.000 2.575 220 K HA 0.789 5.107 4.320 -0.004 0.000 0.279 220 K C -0.162 176.420 176.600 -0.031 0.000 0.969 220 K CA -0.516 55.765 56.287 -0.010 0.000 0.868 220 K CB 1.023 33.493 32.500 -0.050 0.000 1.457 220 K HN 1.172 nan 8.250 nan 0.000 0.426 221 A N 1.797 124.576 122.820 -0.068 0.000 2.425 221 A HA 0.217 4.534 4.320 -0.004 0.000 0.249 221 A C 0.789 178.201 177.584 -0.287 0.000 1.084 221 A CA -0.600 51.356 52.037 -0.134 0.000 0.781 221 A CB 0.279 19.126 19.000 -0.256 0.000 1.019 221 A HN 0.748 nan 8.150 nan 0.000 0.490 222 L N 1.843 122.867 121.223 -0.333 0.000 2.044 222 L HA 0.179 4.517 4.340 -0.004 0.000 0.205 222 L C 0.253 176.669 176.870 -0.756 0.000 1.075 222 L CA 1.875 56.363 54.840 -0.587 0.000 0.747 222 L CB -0.279 41.338 42.059 -0.737 0.000 0.903 222 L HN 0.605 nan 8.230 nan 0.000 0.435 223 F N 1.288 121.078 119.950 -0.267 0.000 2.471 223 F HA 0.401 4.926 4.527 -0.003 0.000 0.318 223 F C -2.110 173.359 175.800 -0.552 0.000 1.308 223 F CA -2.783 55.052 58.000 -0.276 0.000 1.162 223 F CB -0.001 38.943 39.000 -0.093 0.000 1.383 223 F HN 0.038 nan 8.300 nan 0.000 0.552 224 P HA 0.137 nan 4.420 nan 0.000 0.244 224 P C 0.633 177.512 177.300 -0.701 0.000 1.769 224 P CA 0.212 62.344 63.100 -1.613 0.000 1.102 224 P CB 0.406 31.141 31.700 -1.609 0.000 1.937 225 G N 1.943 110.588 108.800 -0.258 0.000 2.432 225 G HA2 0.125 4.083 3.960 -0.004 0.000 0.239 225 G HA3 0.125 4.083 3.960 -0.004 0.000 0.239 225 G C 1.116 176.143 174.900 0.212 0.000 1.291 225 G CA -0.221 44.904 45.100 0.042 0.000 0.863 225 G HN 0.401 nan 8.290 nan 0.000 0.560 226 S N 0.016 115.789 115.700 0.123 0.000 2.528 226 S HA 0.167 4.635 4.470 -0.004 0.000 0.219 226 S C 0.430 175.105 174.600 0.125 0.000 0.985 226 S CA 0.600 58.886 58.200 0.143 0.000 0.914 226 S CB -0.224 63.026 63.200 0.083 0.000 0.776 226 S HN 0.869 nan 8.310 nan 0.000 0.526 227 D N -2.739 117.727 120.400 0.111 0.000 2.764 227 D HA 0.185 4.822 4.640 -0.004 0.000 0.293 227 D C 0.143 176.500 176.300 0.095 0.000 1.287 227 D CA -0.896 53.164 54.000 0.100 0.000 0.768 227 D CB -0.328 40.516 40.800 0.073 0.000 1.288 227 D HN -0.150 nan 8.370 nan 0.000 0.426 228 Y N 0.599 120.880 120.300 -0.033 0.000 2.081 228 Y HA -0.207 4.341 4.550 -0.004 0.000 0.280 228 Y C 1.691 177.529 175.900 -0.103 0.000 1.163 228 Y CA 1.833 59.886 58.100 -0.079 0.000 1.135 228 Y CB -0.100 38.275 38.460 -0.141 0.000 0.970 228 Y HN 0.442 nan 8.280 nan 0.000 0.498 229 I N 0.343 120.929 120.570 0.026 0.000 2.226 229 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 229 I C 2.156 178.219 176.117 -0.090 0.000 1.100 229 I CA 1.990 63.257 61.300 -0.056 0.000 1.374 229 I CB -1.469 36.543 38.000 0.020 0.000 1.057 229 I HN 0.328 nan 8.210 nan 0.000 0.413 230 D N 0.398 120.772 120.400 -0.043 0.000 2.144 230 D HA -0.255 4.383 4.640 -0.004 0.000 0.199 230 D C 2.148 178.408 176.300 -0.066 0.000 0.984 230 D CA 1.173 55.151 54.000 -0.037 0.000 0.834 230 D CB 0.122 40.921 40.800 -0.001 0.000 0.955 230 D HN 0.148 nan 8.370 nan 0.000 0.465 231 Q N -0.049 119.696 119.800 -0.092 0.000 2.050 231 Q HA -0.069 4.269 4.340 -0.004 0.000 0.202 231 Q C 2.179 178.053 176.000 -0.211 0.000 0.980 231 Q CA 1.387 57.120 55.803 -0.116 0.000 0.840 231 Q CB -0.376 28.294 28.738 -0.113 0.000 0.898 231 Q HN 0.410 nan 8.270 nan 0.000 0.424 232 L N -0.097 120.954 121.223 -0.287 0.000 2.056 232 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 232 L C 2.522 179.280 176.870 -0.187 0.000 1.078 232 L CA 1.405 56.076 54.840 -0.282 0.000 0.749 232 L CB -0.474 41.402 42.059 -0.305 0.000 0.901 232 L HN 0.216 nan 8.230 nan 0.000 0.433 233 K N 0.380 120.702 120.400 -0.129 0.000 2.002 233 K HA -0.190 4.128 4.320 -0.004 0.000 0.209 233 K C 2.323 178.886 176.600 -0.063 0.000 1.048 233 K CA 1.453 57.695 56.287 -0.075 0.000 0.930 233 K CB -0.002 32.470 32.500 -0.046 0.000 0.714 233 K HN 0.145 nan 8.250 nan 0.000 0.438 234 R N 0.363 120.831 120.500 -0.053 0.000 2.091 234 R HA -0.137 4.201 4.340 -0.004 0.000 0.238 234 R C 2.353 178.648 176.300 -0.009 0.000 1.136 234 R CA 1.762 57.879 56.100 0.028 0.000 0.959 234 R CB -0.388 29.966 30.300 0.090 0.000 0.856 234 R HN 0.294 nan 8.270 nan 0.000 0.437 235 I N 0.333 120.716 120.570 -0.312 0.000 2.163 235 I HA -0.291 3.876 4.170 -0.004 0.000 0.240 235 I C 2.283 178.281 176.117 -0.198 0.000 1.081 235 I CA 1.113 62.041 61.300 -0.619 0.000 1.353 235 I CB -0.252 37.378 38.000 -0.617 0.000 1.054 235 I HN 0.143 nan 8.210 nan 0.000 0.407 236 M N 0.150 119.672 119.600 -0.131 0.000 2.202 236 M HA -0.197 4.281 4.480 -0.004 0.000 0.262 236 M C 1.951 178.250 176.300 -0.003 0.000 1.063 236 M CA 1.609 56.877 55.300 -0.054 0.000 1.097 236 M CB -1.315 31.251 32.600 -0.058 0.000 1.382 236 M HN 0.277 nan 8.290 nan 0.000 0.413 237 E N -0.349 119.856 120.200 0.008 0.000 2.409 237 E HA -0.073 4.274 4.350 -0.004 0.000 0.198 237 E C 1.911 178.551 176.600 0.066 0.000 1.024 237 E CA 0.437 56.856 56.400 0.031 0.000 0.861 237 E CB 0.223 29.937 29.700 0.025 0.000 0.788 237 E HN 0.293 nan 8.360 nan 0.000 0.521 238 V N -0.306 119.685 119.914 0.129 0.000 2.743 238 V HA -0.093 4.025 4.120 -0.004 0.000 0.237 238 V C 2.011 178.185 176.094 0.133 0.000 1.113 238 V CA 0.999 63.395 62.300 0.159 0.000 1.141 238 V CB 0.743 32.758 31.823 0.321 0.000 0.873 238 V HN 0.245 nan 8.190 nan 0.000 0.486 239 V N -1.053 118.950 119.914 0.149 0.000 3.235 239 V HA 0.615 4.733 4.120 -0.004 0.000 0.259 239 V C 0.921 177.061 176.094 0.076 0.000 1.133 239 V CA 0.621 63.004 62.300 0.137 0.000 1.128 239 V CB -0.755 31.194 31.823 0.211 0.000 0.757 239 V HN 0.926 nan 8.190 nan 0.000 0.469 240 G N 0.954 109.783 108.800 0.047 0.000 2.692 240 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.686 240 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.686 240 G C -0.274 174.628 174.900 0.004 0.000 1.243 240 G CA -0.332 44.781 45.100 0.022 0.000 0.782 240 G HN 1.344 nan 8.290 nan 0.000 0.625 241 T N 0.897 115.447 114.554 -0.006 0.000 2.919 241 T HA 0.611 4.958 4.350 -0.004 0.000 0.302 241 T C -1.340 173.348 174.700 -0.020 0.000 1.031 241 T CA -0.356 61.732 62.100 -0.019 0.000 1.127 241 T CB 1.503 70.360 68.868 -0.018 0.000 0.952 241 T HN 0.716 nan 8.240 nan 0.000 0.540 242 P HA 0.219 nan 4.420 nan 0.000 0.274 242 P C 0.178 177.458 177.300 -0.032 0.000 1.237 242 P CA -0.586 62.492 63.100 -0.037 0.000 0.793 242 P CB 0.618 32.282 31.700 -0.061 0.000 0.977 243 S N 1.523 117.205 115.700 -0.030 0.000 2.572 243 S HA 0.077 4.545 4.470 -0.004 0.000 0.267 243 S C -1.606 172.972 174.600 -0.038 0.000 1.361 243 S CA -0.623 57.561 58.200 -0.028 0.000 1.009 243 S CB -0.792 62.393 63.200 -0.024 0.000 0.888 243 S HN 0.305 nan 8.310 nan 0.000 0.553 244 P HA -0.082 nan 4.420 nan 0.000 0.215 244 P C 1.090 178.362 177.300 -0.047 0.000 1.153 244 P CA 1.346 64.423 63.100 -0.037 0.000 0.853 244 P CB -0.089 31.595 31.700 -0.028 0.000 0.788 245 E N -0.564 119.612 120.200 -0.041 0.000 2.085 245 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 245 E C 2.001 178.556 176.600 -0.075 0.000 0.994 245 E CA 1.082 57.454 56.400 -0.047 0.000 0.801 245 E CB -1.374 28.306 29.700 -0.033 0.000 0.743 245 E HN 0.050 nan 8.360 nan 0.000 0.453 246 V N 0.784 120.652 119.914 -0.076 0.000 2.358 246 V HA -0.195 3.922 4.120 -0.004 0.000 0.246 246 V C 2.165 178.166 176.094 -0.154 0.000 1.047 246 V CA 1.353 63.588 62.300 -0.108 0.000 1.035 246 V CB -0.438 31.338 31.823 -0.080 0.000 0.658 246 V HN 0.209 nan 8.190 nan 0.000 0.452 247 L N 1.238 122.390 121.223 -0.119 0.000 2.043 247 L HA -0.154 4.184 4.340 -0.004 0.000 0.212 247 L C 2.427 179.207 176.870 -0.150 0.000 1.075 247 L CA 2.391 57.158 54.840 -0.122 0.000 0.752 247 L CB -0.986 41.028 42.059 -0.075 0.000 0.891 247 L HN 0.257 nan 8.230 nan 0.000 0.432 248 A N -0.350 122.393 122.820 -0.128 0.000 2.076 248 A HA -0.200 4.118 4.320 -0.004 0.000 0.220 248 A C 1.929 179.354 177.584 -0.265 0.000 1.160 248 A CA 1.805 53.773 52.037 -0.116 0.000 0.653 248 A CB -0.620 18.345 19.000 -0.059 0.000 0.801 248 A HN 0.680 nan 8.150 nan 0.000 0.455 249 K N -0.287 119.845 120.400 -0.446 0.000 2.478 249 K HA 0.370 4.688 4.320 -0.004 0.000 0.205 249 K C 0.486 176.258 176.600 -1.380 0.000 1.033 249 K CA 0.416 56.169 56.287 -0.889 0.000 1.091 249 K CB -0.139 32.096 32.500 -0.442 0.000 0.844 249 K HN 0.581 nan 8.250 nan 0.000 0.507 250 I N -2.316 117.699 120.570 -0.925 0.000 4.310 250 I HA 0.259 4.427 4.170 -0.004 0.000 0.328 250 I C -0.532 175.447 176.117 -0.231 0.000 1.406 250 I CA -0.637 60.258 61.300 -0.674 0.000 1.174 250 I CB 0.988 38.771 38.000 -0.362 0.000 1.279 250 I HN 0.124 nan 8.210 nan 0.000 0.471 251 S N 0.473 116.134 115.700 -0.066 0.000 2.570 251 S HA 0.597 5.065 4.470 -0.004 0.000 0.270 251 S C -0.150 174.678 174.600 0.379 0.000 1.149 251 S CA -0.131 58.191 58.200 0.203 0.000 0.837 251 S CB 1.471 64.722 63.200 0.085 0.000 1.124 251 S HN 0.375 nan 8.310 nan 0.000 0.465 252 S N 0.593 116.480 115.700 0.312 0.000 2.584 252 S HA 0.284 4.752 4.470 -0.004 0.000 0.270 252 S C 0.865 175.573 174.600 0.180 0.000 1.346 252 S CA -0.278 58.073 58.200 0.252 0.000 1.018 252 S CB 0.220 63.536 63.200 0.194 0.000 0.899 252 S HN 0.807 nan 8.310 nan 0.000 0.542 253 E N 0.474 120.761 120.200 0.145 0.000 2.085 253 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 253 E C 1.699 178.281 176.600 -0.031 0.000 0.994 253 E CA 1.460 57.886 56.400 0.042 0.000 0.801 253 E CB -0.283 29.416 29.700 -0.001 0.000 0.743 253 E HN 0.718 nan 8.360 nan 0.000 0.453 254 H N -0.642 118.428 119.070 0.000 0.000 2.457 254 H HA -0.006 4.547 4.556 -0.004 0.000 0.294 254 H C 1.766 177.015 175.328 -0.131 0.000 1.064 254 H CA 1.287 57.304 56.048 -0.051 0.000 1.330 254 H CB 0.215 29.965 29.762 -0.019 0.000 1.395 254 H HN 0.150 nan 8.280 nan 0.000 0.541 255 A N 0.456 123.317 122.820 0.068 0.000 2.238 255 A HA 0.017 4.335 4.320 -0.004 0.000 0.210 255 A C 2.319 179.889 177.584 -0.024 0.000 1.179 255 A CA -0.099 51.969 52.037 0.053 0.000 0.827 255 A CB -0.083 19.091 19.000 0.291 0.000 0.856 255 A HN 0.226 nan 8.150 nan 0.000 0.488 256 R N 0.124 120.597 120.500 -0.045 0.000 2.117 256 R HA -0.149 4.189 4.340 -0.004 0.000 0.243 256 R C 2.338 178.583 176.300 -0.090 0.000 1.143 256 R CA 2.015 58.087 56.100 -0.047 0.000 0.968 256 R CB -0.784 29.486 30.300 -0.050 0.000 0.863 256 R HN 0.726 nan 8.270 nan 0.000 0.444 257 T N -1.249 113.184 114.554 -0.202 0.000 2.778 257 T HA -0.207 4.141 4.350 -0.004 0.000 0.269 257 T C 1.538 176.167 174.700 -0.119 0.000 1.050 257 T CA 1.330 63.306 62.100 -0.206 0.000 1.137 257 T CB -0.511 68.177 68.868 -0.301 0.000 0.860 257 T HN 0.218 nan 8.240 nan 0.000 0.468 258 Y N 0.911 121.246 120.300 0.057 0.000 2.421 258 Y HA 0.269 4.817 4.550 -0.004 0.000 0.292 258 Y C 2.175 178.085 175.900 0.017 0.000 1.136 258 Y CA -0.520 57.620 58.100 0.067 0.000 1.255 258 Y CB -0.558 37.992 38.460 0.149 0.000 0.991 258 Y HN 0.317 nan 8.280 nan 0.000 0.552 259 I N -1.434 119.202 120.570 0.110 0.000 3.172 259 I HA -0.116 4.051 4.170 -0.004 0.000 0.278 259 I C 1.901 178.026 176.117 0.013 0.000 1.174 259 I CA 0.378 61.702 61.300 0.039 0.000 1.445 259 I CB -0.112 37.891 38.000 0.004 0.000 1.175 259 I HN 0.053 nan 8.210 nan 0.000 0.447 260 Q N 0.711 120.511 119.800 0.001 0.000 2.170 260 Q HA -0.156 4.182 4.340 -0.004 0.000 0.203 260 Q C 2.114 178.113 176.000 -0.001 0.000 0.976 260 Q CA 1.960 57.756 55.803 -0.011 0.000 0.858 260 Q CB -0.074 28.648 28.738 -0.027 0.000 0.907 260 Q HN 0.509 nan 8.270 nan 0.000 0.433 261 S N -0.583 115.124 115.700 0.012 0.000 2.593 261 S HA 0.125 4.593 4.470 -0.004 0.000 0.217 261 S C 0.708 175.324 174.600 0.026 0.000 0.966 261 S CA -0.264 57.947 58.200 0.020 0.000 0.914 261 S CB -0.038 63.180 63.200 0.030 0.000 0.776 261 S HN 0.117 nan 8.310 nan 0.000 0.523 262 L N 2.536 123.774 121.223 0.025 0.000 2.453 262 L HA 0.393 4.731 4.340 -0.004 0.000 0.261 262 L C -2.003 174.871 176.870 0.006 0.000 1.179 262 L CA -2.209 52.641 54.840 0.016 0.000 0.813 262 L CB 0.145 42.211 42.059 0.010 0.000 1.110 262 L HN 0.100 nan 8.230 nan 0.000 0.466 263 P HA 0.225 nan 4.420 nan 0.000 0.275 263 P C -2.618 174.681 177.300 -0.003 0.000 1.227 263 P CA -1.568 61.532 63.100 0.000 0.000 0.781 263 P CB -0.006 31.695 31.700 0.000 0.000 0.906 264 P HA 0.273 nan 4.420 nan 0.000 0.271 264 P C -0.395 176.903 177.300 -0.004 0.000 1.226 264 P CA 0.600 63.697 63.100 -0.005 0.000 0.765 264 P CB 0.316 32.013 31.700 -0.005 0.000 0.835 265 M N 5.308 124.906 119.600 -0.003 0.000 2.393 265 M HA 0.415 4.892 4.480 -0.004 0.000 0.299 265 M C -2.445 173.857 176.300 0.003 0.000 1.103 265 M CA -2.257 53.043 55.300 -0.001 0.000 0.910 265 M CB 2.933 35.533 32.600 -0.000 0.000 1.659 265 M HN 0.170 nan 8.290 nan 0.000 0.445 266 P HA 0.056 nan 4.420 nan 0.000 0.274 266 P C -1.296 176.013 177.300 0.015 0.000 1.237 266 P CA -0.419 62.686 63.100 0.008 0.000 0.793 266 P CB 0.583 32.287 31.700 0.006 0.000 0.977 267 Q N 1.408 121.220 119.800 0.022 0.000 2.330 267 Q HA 0.010 4.348 4.340 -0.004 0.000 0.279 267 Q C -0.135 175.881 176.000 0.026 0.000 1.024 267 Q CA 0.181 56.004 55.803 0.033 0.000 0.900 267 Q CB 0.457 29.218 28.738 0.038 0.000 1.221 267 Q HN 0.214 nan 8.270 nan 0.000 0.396 268 K N 2.474 122.892 120.400 0.029 0.000 2.126 268 K HA 0.106 4.423 4.320 -0.004 0.000 0.257 268 K C -0.509 176.101 176.600 0.016 0.000 1.007 268 K CA -0.397 55.898 56.287 0.012 0.000 0.928 268 K CB 0.431 32.929 32.500 -0.003 0.000 1.013 268 K HN 0.620 nan 8.250 nan 0.000 0.473 269 D N 1.991 122.393 120.400 0.004 0.000 2.336 269 D HA 0.045 4.682 4.640 -0.004 0.000 0.249 269 D C 0.957 177.263 176.300 0.010 0.000 1.213 269 D CA -0.008 53.999 54.000 0.011 0.000 0.870 269 D CB 0.408 41.211 40.800 0.004 0.000 1.076 269 D HN 0.336 nan 8.370 nan 0.000 0.483 270 L N 2.652 123.904 121.223 0.049 0.000 2.353 270 L HA -0.125 4.213 4.340 -0.004 0.000 0.220 270 L C 2.139 179.086 176.870 0.128 0.000 1.133 270 L CA 0.401 55.306 54.840 0.108 0.000 0.798 270 L CB -0.230 41.963 42.059 0.224 0.000 0.922 270 L HN 0.334 nan 8.230 nan 0.000 0.445 271 S N -0.259 115.484 115.700 0.072 0.000 2.419 271 S HA -0.146 4.322 4.470 -0.004 0.000 0.233 271 S C 2.166 176.772 174.600 0.011 0.000 1.016 271 S CA 1.532 59.764 58.200 0.053 0.000 0.974 271 S CB -0.086 63.132 63.200 0.030 0.000 0.786 271 S HN 0.656 nan 8.310 nan 0.000 0.492 272 S N 0.654 116.339 115.700 -0.026 0.000 2.458 272 S HA 0.134 4.601 4.470 -0.004 0.000 0.223 272 S C 1.621 176.139 174.600 -0.136 0.000 1.019 272 S CA 0.163 58.326 58.200 -0.062 0.000 0.937 272 S CB -0.366 62.803 63.200 -0.052 0.000 0.788 272 S HN 0.336 nan 8.310 nan 0.000 0.511 273 I N 0.470 120.906 120.570 -0.223 0.000 2.277 273 I HA 0.149 4.317 4.170 -0.004 0.000 0.243 273 I C 0.510 176.251 176.117 -0.626 0.000 1.094 273 I CA 0.923 61.925 61.300 -0.497 0.000 1.393 273 I CB -0.293 37.264 38.000 -0.737 0.000 1.078 273 I HN 0.201 nan 8.210 nan 0.000 0.417 274 F N 2.032 121.936 119.950 -0.077 0.000 2.987 274 F HA 0.323 4.848 4.527 -0.004 0.000 0.302 274 F C 0.495 176.259 175.800 -0.059 0.000 1.221 274 F CA -0.779 57.173 58.000 -0.080 0.000 1.307 274 F CB -0.665 38.275 39.000 -0.100 0.000 1.108 274 F HN -0.225 nan 8.300 nan 0.000 0.521 275 R N 0.633 121.148 120.500 0.025 0.000 2.488 275 R HA 0.218 4.556 4.340 -0.004 0.000 0.317 275 R C 1.315 177.635 176.300 0.034 0.000 0.941 275 R CA 0.993 57.103 56.100 0.017 0.000 1.076 275 R CB -0.268 30.020 30.300 -0.019 0.000 0.917 275 R HN 0.742 nan 8.270 nan 0.000 0.407 276 G N 1.319 110.140 108.800 0.034 0.000 2.213 276 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.236 276 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.236 276 G C 0.331 175.254 174.900 0.038 0.000 0.991 276 G CA -0.068 45.051 45.100 0.031 0.000 0.629 276 G HN 0.873 nan 8.290 nan 0.000 0.517 277 A N 0.149 123.000 122.820 0.050 0.000 2.406 277 A HA 0.536 4.854 4.320 -0.004 0.000 0.243 277 A C 0.757 178.347 177.584 0.011 0.000 1.082 277 A CA 0.504 52.558 52.037 0.029 0.000 0.786 277 A CB 0.154 19.159 19.000 0.008 0.000 1.029 277 A HN 0.869 nan 8.150 nan 0.000 0.495 278 N N 1.315 120.023 118.700 0.013 0.000 2.365 278 N HA 0.013 4.751 4.740 -0.004 0.000 0.265 278 N C -1.766 173.728 175.510 -0.027 0.000 1.288 278 N CA -1.302 51.766 53.050 0.031 0.000 0.869 278 N CB 0.663 39.228 38.487 0.129 0.000 1.071 278 N HN 0.185 nan 8.380 nan 0.000 0.480 279 P HA -0.146 nan 4.420 nan 0.000 0.218 279 P C 1.466 178.748 177.300 -0.030 0.000 1.146 279 P CA 1.062 64.154 63.100 -0.013 0.000 0.813 279 P CB 0.252 31.958 31.700 0.010 0.000 0.778 280 L N -1.387 119.837 121.223 0.001 0.000 2.093 280 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 280 L C 2.445 179.151 176.870 -0.274 0.000 1.085 280 L CA 1.547 56.414 54.840 0.045 0.000 0.755 280 L CB -1.160 41.032 42.059 0.221 0.000 0.904 280 L HN -0.015 nan 8.230 nan 0.000 0.435 281 A N 0.530 123.011 122.820 -0.565 0.000 1.902 281 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 281 A C 2.192 179.413 177.584 -0.606 0.000 1.181 281 A CA 1.401 52.849 52.037 -0.983 0.000 0.623 281 A CB -0.586 17.867 19.000 -0.911 0.000 0.818 281 A HN 0.331 nan 8.150 nan 0.000 0.443 282 I N -0.285 120.063 120.570 -0.370 0.000 2.179 282 I HA -0.276 3.892 4.170 -0.004 0.000 0.242 282 I C 2.314 178.324 176.117 -0.178 0.000 1.088 282 I CA 1.954 63.109 61.300 -0.240 0.000 1.357 282 I CB -0.522 37.438 38.000 -0.067 0.000 1.051 282 I HN 0.423 nan 8.210 nan 0.000 0.409 283 D N 1.007 121.332 120.400 -0.125 0.000 2.106 283 D HA -0.249 4.389 4.640 -0.004 0.000 0.191 283 D C 2.065 178.298 176.300 -0.111 0.000 0.997 283 D CA 1.435 55.410 54.000 -0.040 0.000 0.834 283 D CB -0.018 40.839 40.800 0.095 0.000 0.956 283 D HN 0.153 nan 8.370 nan 0.000 0.448 284 L N 0.099 121.119 121.223 -0.337 0.000 2.017 284 L HA -0.041 4.297 4.340 -0.004 0.000 0.208 284 L C 2.198 178.893 176.870 -0.292 0.000 1.073 284 L CA 1.433 55.986 54.840 -0.478 0.000 0.745 284 L CB -0.583 40.975 42.059 -0.836 0.000 0.894 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 L N -0.473 120.541 121.223 -0.347 0.000 2.081 285 L HA -0.194 4.143 4.340 -0.004 0.000 0.212 285 L C 2.457 179.233 176.870 -0.157 0.000 1.080 285 L CA 1.407 56.066 54.840 -0.301 0.000 0.754 285 L CB -1.318 40.446 42.059 -0.491 0.000 0.893 285 L HN 0.493 nan 8.230 nan 0.000 0.433 286 G N -0.551 108.185 108.800 -0.106 0.000 2.470 286 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.220 286 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.220 286 G C 1.681 176.583 174.900 0.004 0.000 1.121 286 G CA 0.291 45.379 45.100 -0.020 0.000 0.766 286 G HN 0.359 nan 8.290 nan 0.000 0.553 287 R N -0.982 119.510 120.500 -0.013 0.000 2.312 287 R HA 0.383 4.720 4.340 -0.004 0.000 0.205 287 R C 2.078 178.402 176.300 0.040 0.000 0.904 287 R CA 0.008 56.126 56.100 0.030 0.000 1.052 287 R CB 0.120 30.450 30.300 0.049 0.000 1.014 287 R HN 0.353 nan 8.270 nan 0.000 0.503 288 M N -0.096 119.503 119.600 -0.001 0.000 2.718 288 M HA 0.117 4.595 4.480 -0.004 0.000 0.259 288 M C 0.472 176.783 176.300 0.020 0.000 1.240 288 M CA 0.751 56.058 55.300 0.012 0.000 1.210 288 M CB 0.459 33.026 32.600 -0.055 0.000 1.281 288 M HN -0.032 nan 8.290 nan 0.000 0.515 289 L N 2.046 123.224 121.223 -0.074 0.000 2.480 289 L HA 0.244 4.582 4.340 -0.004 0.000 0.243 289 L C -1.021 175.969 176.870 0.200 0.000 1.315 289 L CA -0.528 54.210 54.840 -0.169 0.000 1.231 289 L CB -0.461 41.424 42.059 -0.291 0.000 1.444 289 L HN -0.043 nan 8.230 nan 0.000 0.409 290 V N 1.560 121.699 119.914 0.374 0.000 2.531 290 V HA 0.214 4.331 4.120 -0.004 0.000 0.301 290 V C 1.074 177.351 176.094 0.306 0.000 1.034 290 V CA -0.560 61.908 62.300 0.280 0.000 0.865 290 V CB 2.458 34.383 31.823 0.170 0.000 0.995 290 V HN 0.491 nan 8.190 nan 0.000 0.424 291 L N 1.250 122.577 121.223 0.173 0.000 2.046 291 L HA -0.034 4.303 4.340 -0.004 0.000 0.208 291 L C 1.228 178.083 176.870 -0.024 0.000 1.077 291 L CA 1.272 56.116 54.840 0.008 0.000 0.747 291 L CB -0.035 41.999 42.059 -0.041 0.000 0.896 291 L HN 0.724 nan 8.230 nan 0.000 0.432 292 D N 0.003 120.406 120.400 0.006 0.000 2.398 292 D HA 0.006 4.643 4.640 -0.004 0.000 0.250 292 D C 1.180 177.493 176.300 0.021 0.000 1.287 292 D CA 0.172 54.162 54.000 -0.016 0.000 0.992 292 D CB 1.057 41.853 40.800 -0.006 0.000 1.071 292 D HN 0.008 nan 8.370 nan 0.000 0.514 293 S N 2.677 118.379 115.700 0.003 0.000 2.365 293 S HA -0.190 4.278 4.470 -0.004 0.000 0.225 293 S C 1.184 175.835 174.600 0.085 0.000 1.039 293 S CA 0.989 59.225 58.200 0.060 0.000 1.033 293 S CB 0.038 63.270 63.200 0.054 0.000 0.887 293 S HN 0.551 nan 8.310 nan 0.000 0.447 294 D N 0.868 121.307 120.400 0.065 0.000 2.363 294 D HA 0.024 4.661 4.640 -0.004 0.000 0.226 294 D C 1.739 178.080 176.300 0.068 0.000 1.020 294 D CA 0.375 54.419 54.000 0.072 0.000 0.892 294 D CB -0.129 40.710 40.800 0.065 0.000 0.900 294 D HN 0.486 nan 8.370 nan 0.000 0.531 295 Q N -0.019 119.820 119.800 0.065 0.000 2.398 295 Q HA 0.070 4.408 4.340 -0.004 0.000 0.204 295 Q C 0.523 176.574 176.000 0.084 0.000 0.932 295 Q CA 0.156 55.998 55.803 0.066 0.000 0.916 295 Q CB 0.631 29.403 28.738 0.057 0.000 1.024 295 Q HN 0.200 nan 8.270 nan 0.000 0.504 296 R N 0.906 121.468 120.500 0.103 0.000 2.623 296 R HA 0.084 4.422 4.340 -0.004 0.000 0.271 296 R C -0.126 176.241 176.300 0.112 0.000 1.043 296 R CA -0.143 56.030 56.100 0.120 0.000 1.083 296 R CB 0.672 31.065 30.300 0.155 0.000 0.974 296 R HN -0.038 nan 8.270 nan 0.000 0.436 297 V N 3.634 123.614 119.914 0.110 0.000 2.655 297 V HA -0.022 4.096 4.120 -0.004 0.000 0.300 297 V C 0.449 176.620 176.094 0.128 0.000 1.044 297 V CA 0.224 62.592 62.300 0.114 0.000 1.095 297 V CB 1.173 33.065 31.823 0.116 0.000 0.952 297 V HN 1.001 nan 8.190 nan 0.000 0.485 298 S N 5.722 121.499 115.700 0.128 0.000 2.608 298 S HA 0.437 4.904 4.470 -0.004 0.000 0.261 298 S C 1.324 176.012 174.600 0.147 0.000 1.314 298 S CA 0.001 58.290 58.200 0.148 0.000 0.992 298 S CB 1.335 64.617 63.200 0.137 0.000 0.935 298 S HN 1.412 nan 8.310 nan 0.000 0.564 299 A N 1.560 124.477 122.820 0.161 0.000 1.902 299 A HA 0.159 4.477 4.320 -0.004 0.000 0.217 299 A C 2.418 180.050 177.584 0.079 0.000 1.181 299 A CA 1.790 53.880 52.037 0.089 0.000 0.623 299 A CB -1.721 17.289 19.000 0.017 0.000 0.818 299 A HN 1.342 nan 8.150 nan 0.000 0.443 300 A N -0.170 122.714 122.820 0.106 0.000 1.877 300 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 300 A C 1.919 179.578 177.584 0.125 0.000 1.186 300 A CA 1.753 53.859 52.037 0.116 0.000 0.620 300 A CB -0.590 18.483 19.000 0.122 0.000 0.822 300 A HN 0.621 nan 8.150 nan 0.000 0.443 301 E N -0.341 119.933 120.200 0.123 0.000 2.077 301 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 301 E C 2.272 178.963 176.600 0.152 0.000 0.989 301 E CA 1.008 57.482 56.400 0.124 0.000 0.800 301 E CB -0.283 29.489 29.700 0.119 0.000 0.746 301 E HN 0.625 nan 8.360 nan 0.000 0.452 302 A N 0.970 123.892 122.820 0.170 0.000 1.930 302 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 302 A C 2.148 179.943 177.584 0.351 0.000 1.175 302 A CA 0.920 53.109 52.037 0.252 0.000 0.627 302 A CB -0.588 18.543 19.000 0.219 0.000 0.815 302 A HN 0.149 nan 8.150 nan 0.000 0.443 303 L N -0.874 120.461 121.223 0.187 0.000 2.127 303 L HA -0.208 4.130 4.340 -0.004 0.000 0.211 303 L C 2.756 179.614 176.870 -0.021 0.000 1.089 303 L CA 1.029 55.969 54.840 0.167 0.000 0.757 303 L CB -0.388 41.770 42.059 0.164 0.000 0.899 303 L HN 0.442 nan 8.230 nan 0.000 0.434 304 A N -2.256 120.483 122.820 -0.135 0.000 2.238 304 A HA -0.067 4.250 4.320 -0.004 0.000 0.208 304 A C 0.994 178.540 177.584 -0.063 0.000 1.177 304 A CA -0.046 51.761 52.037 -0.384 0.000 0.804 304 A CB -0.622 18.302 19.000 -0.126 0.000 0.823 304 A HN 0.319 nan 8.150 nan 0.000 0.482 305 H N 0.069 119.179 119.070 0.066 0.000 2.815 305 H HA 0.294 4.848 4.556 -0.004 0.000 0.350 305 H C 1.472 176.839 175.328 0.065 0.000 1.080 305 H CA 0.445 56.544 56.048 0.085 0.000 1.433 305 H CB 1.169 31.004 29.762 0.123 0.000 1.432 305 H HN 0.167 nan 8.280 nan 0.000 0.592 306 A N 5.174 127.899 122.820 -0.158 0.000 2.032 306 A HA -0.277 4.041 4.320 -0.004 0.000 0.221 306 A C 2.014 179.677 177.584 0.132 0.000 1.165 306 A CA 1.536 53.563 52.037 -0.016 0.000 0.645 306 A CB -0.961 17.976 19.000 -0.106 0.000 0.807 306 A HN 0.863 nan 8.150 nan 0.000 0.453 307 Y N -0.408 119.997 120.300 0.174 0.000 2.207 307 Y HA -0.196 4.352 4.550 -0.004 0.000 0.287 307 Y C 1.022 176.768 175.900 -0.258 0.000 1.156 307 Y CA 1.574 59.576 58.100 -0.163 0.000 1.182 307 Y CB -0.345 37.824 38.460 -0.485 0.000 0.979 307 Y HN 0.308 nan 8.280 nan 0.000 0.521 308 F N -0.449 119.591 119.950 0.150 0.000 2.660 308 F HA 0.168 4.693 4.527 -0.004 0.000 0.297 308 F C 2.175 177.999 175.800 0.039 0.000 1.132 308 F CA 0.306 58.364 58.000 0.097 0.000 1.372 308 F CB -0.926 38.241 39.000 0.279 0.000 1.003 308 F HN 0.059 nan 8.300 nan 0.000 0.524 309 S N -0.789 114.970 115.700 0.098 0.000 2.474 309 S HA -0.242 4.226 4.470 -0.004 0.000 0.235 309 S C 1.968 176.529 174.600 -0.065 0.000 0.997 309 S CA 1.005 59.235 58.200 0.050 0.000 0.949 309 S CB -0.225 62.984 63.200 0.016 0.000 0.766 309 S HN 0.404 nan 8.310 nan 0.000 0.517 310 Q N 0.400 120.067 119.800 -0.222 0.000 2.230 310 Q HA 0.059 4.396 4.340 -0.004 0.000 0.202 310 Q C 0.781 176.415 176.000 -0.610 0.000 0.963 310 Q CA 1.553 57.048 55.803 -0.514 0.000 0.866 310 Q CB -0.303 27.910 28.738 -0.877 0.000 0.931 310 Q HN 0.869 nan 8.270 nan 0.000 0.452 311 Y N -2.709 117.468 120.300 -0.204 0.000 2.423 311 Y HA 0.224 4.772 4.550 -0.004 0.000 0.257 311 Y C 0.110 175.709 175.900 -0.501 0.000 1.087 311 Y CA -0.548 57.281 58.100 -0.452 0.000 1.258 311 Y CB 0.255 38.231 38.460 -0.807 0.000 1.237 311 Y HN 0.036 nan 8.280 nan 0.000 0.517 312 H N 1.951 120.921 119.070 -0.166 0.000 3.004 312 H HA 0.174 4.728 4.556 -0.004 0.000 0.316 312 H C -0.876 174.502 175.328 0.083 0.000 1.014 312 H CA 0.299 56.387 56.048 0.066 0.000 1.454 312 H CB 0.392 30.253 29.762 0.166 0.000 1.472 312 H HN 0.073 nan 8.280 nan 0.000 0.571 313 D N 6.238 126.495 120.400 -0.238 0.000 2.337 313 D HA 0.170 4.808 4.640 -0.004 0.000 0.238 313 D C -2.189 173.984 176.300 -0.211 0.000 1.331 313 D CA -1.863 52.009 54.000 -0.214 0.000 0.967 313 D CB 1.254 42.042 40.800 -0.019 0.000 1.382 313 D HN 0.326 nan 8.370 nan 0.000 0.549 314 P HA -0.125 nan 4.420 nan 0.000 0.216 314 P C 0.891 178.187 177.300 -0.007 0.000 1.150 314 P CA 1.077 64.109 63.100 -0.113 0.000 0.843 314 P CB 0.392 32.056 31.700 -0.059 0.000 0.787 315 E N -1.174 119.014 120.200 -0.021 0.000 2.333 315 E HA -0.164 4.184 4.350 -0.004 0.000 0.198 315 E C 0.768 177.380 176.600 0.019 0.000 1.007 315 E CA 0.810 57.214 56.400 0.007 0.000 0.845 315 E CB -0.318 29.381 29.700 -0.002 0.000 0.766 315 E HN 0.216 nan 8.360 nan 0.000 0.507 316 D N 0.103 120.518 120.400 0.025 0.000 2.623 316 D HA 0.058 4.695 4.640 -0.004 0.000 0.252 316 D C -0.800 175.539 176.300 0.065 0.000 1.294 316 D CA 0.030 54.051 54.000 0.035 0.000 0.824 316 D CB 0.296 41.119 40.800 0.038 0.000 1.070 316 D HN -0.044 nan 8.370 nan 0.000 0.487 317 E N 1.628 121.881 120.200 0.089 0.000 3.568 317 E HA 0.227 4.575 4.350 -0.004 0.000 0.213 317 E C -2.354 174.337 176.600 0.152 0.000 1.197 317 E CA -1.620 54.856 56.400 0.126 0.000 1.126 317 E CB 1.440 31.233 29.700 0.154 0.000 1.285 317 E HN 0.232 nan 8.360 nan 0.000 0.418 318 P HA 0.055 nan 4.420 nan 0.000 0.272 318 P C -0.256 177.259 177.300 0.359 0.000 1.230 318 P CA -0.084 63.142 63.100 0.211 0.000 0.788 318 P CB 1.215 33.010 31.700 0.159 0.000 0.949 319 E N -0.374 120.003 120.200 0.294 0.000 2.227 319 E HA 0.586 4.934 4.350 -0.004 0.000 0.268 319 E C -0.390 176.301 176.600 0.152 0.000 0.990 319 E CA -0.996 55.537 56.400 0.221 0.000 0.856 319 E CB 1.483 31.253 29.700 0.117 0.000 1.159 319 E HN 0.492 nan 8.360 nan 0.000 0.401 320 A N 1.757 124.443 122.820 -0.222 0.000 2.282 320 A HA 0.302 4.620 4.320 -0.004 0.000 0.319 320 A C -0.301 177.225 177.584 -0.096 0.000 1.121 320 A CA -0.510 51.276 52.037 -0.418 0.000 0.836 320 A CB 0.543 18.967 19.000 -0.960 0.000 1.146 320 A HN 0.641 nan 8.150 nan 0.000 0.494 321 E N 1.143 121.326 120.200 -0.029 0.000 2.398 321 E HA 0.223 4.570 4.350 -0.004 0.000 0.263 321 E C -2.276 174.426 176.600 0.171 0.000 1.046 321 E CA -1.347 55.094 56.400 0.069 0.000 0.908 321 E CB 0.119 29.865 29.700 0.076 0.000 0.963 321 E HN 0.358 nan 8.360 nan 0.000 0.431 322 P HA -0.142 nan 4.420 nan 0.000 0.264 322 P C -1.001 176.312 177.300 0.020 0.000 1.183 322 P CA 0.431 63.568 63.100 0.062 0.000 0.763 322 P CB 0.140 31.855 31.700 0.026 0.000 0.807 323 Y N 3.226 123.363 120.300 -0.272 0.000 2.544 323 Y HA 0.034 4.581 4.550 -0.005 0.000 0.330 323 Y C 0.631 176.370 175.900 -0.269 0.000 1.136 323 Y CA 0.155 57.894 58.100 -0.601 0.000 1.417 323 Y CB 0.115 38.225 38.460 -0.584 0.000 1.229 323 Y HN 0.326 nan 8.280 nan 0.000 0.532 324 D N 5.757 125.662 120.400 -0.825 0.000 2.295 324 D HA 0.028 4.666 4.640 -0.004 0.000 0.248 324 D C 0.048 176.013 176.300 -0.560 0.000 1.154 324 D CA 0.040 53.740 54.000 -0.499 0.000 0.857 324 D CB 1.018 41.649 40.800 -0.282 0.000 1.117 324 D HN 0.743 nan 8.370 nan 0.000 0.468 325 E N 1.524 121.596 120.200 -0.213 0.000 2.472 325 E HA -0.054 4.294 4.350 -0.004 0.000 0.196 325 E C 1.861 178.467 176.600 0.011 0.000 1.033 325 E CA 0.104 56.480 56.400 -0.039 0.000 0.886 325 E CB 0.360 30.090 29.700 0.049 0.000 0.944 325 E HN 0.523 nan 8.360 nan 0.000 0.492 326 S N 0.697 116.382 115.700 -0.025 0.000 2.387 326 S HA -0.156 4.312 4.470 -0.004 0.000 0.230 326 S C 2.190 176.811 174.600 0.035 0.000 1.035 326 S CA 1.279 59.481 58.200 0.003 0.000 1.014 326 S CB -0.715 62.475 63.200 -0.017 0.000 0.836 326 S HN 0.051 nan 8.310 nan 0.000 0.466 327 V N 2.509 122.458 119.914 0.059 0.000 2.358 327 V HA -0.141 3.977 4.120 -0.004 0.000 0.246 327 V C 2.512 178.719 176.094 0.187 0.000 1.047 327 V CA 2.141 64.490 62.300 0.082 0.000 1.035 327 V CB -0.860 31.037 31.823 0.123 0.000 0.658 327 V HN 0.576 nan 8.190 nan 0.000 0.452 328 E N 0.240 120.626 120.200 0.310 0.000 2.481 328 E HA 0.081 4.429 4.350 -0.004 0.000 0.195 328 E C 2.042 178.799 176.600 0.261 0.000 1.047 328 E CA 0.691 57.348 56.400 0.429 0.000 0.867 328 E CB -0.156 29.746 29.700 0.336 0.000 0.858 328 E HN 0.592 nan 8.360 nan 0.000 0.513 329 A N 1.077 123.992 122.820 0.157 0.000 2.119 329 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 329 A C 0.861 178.499 177.584 0.090 0.000 1.152 329 A CA 0.638 52.734 52.037 0.098 0.000 0.708 329 A CB 0.184 19.217 19.000 0.054 0.000 0.805 329 A HN -0.101 nan 8.150 nan 0.000 0.460 330 K N 0.979 121.436 120.400 0.095 0.000 2.159 330 K HA 0.338 4.656 4.320 -0.004 0.000 0.266 330 K C -0.545 176.100 176.600 0.075 0.000 0.975 330 K CA -0.387 55.924 56.287 0.040 0.000 0.865 330 K CB 1.400 33.879 32.500 -0.035 0.000 1.087 330 K HN 0.419 nan 8.250 nan 0.000 0.446 331 E N 2.657 122.887 120.200 0.051 0.000 2.316 331 E HA 0.092 4.440 4.350 -0.004 0.000 0.275 331 E C -0.658 175.924 176.600 -0.029 0.000 1.029 331 E CA -0.090 56.360 56.400 0.084 0.000 0.871 331 E CB 0.620 30.357 29.700 0.062 0.000 1.022 331 E HN 0.290 nan 8.360 nan 0.000 0.418 332 R N 1.759 122.244 120.500 -0.025 0.000 2.808 332 R HA 0.307 4.644 4.340 -0.004 0.000 0.272 332 R C -0.501 175.755 176.300 -0.074 0.000 0.995 332 R CA -0.854 55.072 56.100 -0.291 0.000 0.917 332 R CB 1.670 31.358 30.300 -1.020 0.000 1.217 332 R HN 0.623 nan 8.270 nan 0.000 0.471 333 T N -0.884 113.609 114.554 -0.102 0.000 2.813 333 T HA 0.065 4.412 4.350 -0.004 0.000 0.297 333 T C 1.251 176.017 174.700 0.111 0.000 1.036 333 T CA -0.696 61.415 62.100 0.018 0.000 1.044 333 T CB 0.670 69.527 68.868 -0.018 0.000 0.993 333 T HN 0.488 nan 8.240 nan 0.000 0.535 334 L N 1.010 122.336 121.223 0.171 0.000 2.043 334 L HA -0.080 4.257 4.340 -0.004 0.000 0.212 334 L C 2.359 179.317 176.870 0.146 0.000 1.075 334 L CA 1.948 56.922 54.840 0.224 0.000 0.752 334 L CB -1.135 41.014 42.059 0.149 0.000 0.891 334 L HN 0.828 nan 8.230 nan 0.000 0.432 335 E N -0.492 119.735 120.200 0.045 0.000 2.268 335 E HA -0.165 4.183 4.350 -0.004 0.000 0.195 335 E C 2.023 178.594 176.600 -0.049 0.000 0.995 335 E CA 1.230 57.620 56.400 -0.017 0.000 0.836 335 E CB -0.099 29.582 29.700 -0.031 0.000 0.763 335 E HN 0.642 nan 8.360 nan 0.000 0.491 336 E N -0.530 119.617 120.200 -0.087 0.000 2.060 336 E HA -0.077 4.271 4.350 -0.004 0.000 0.189 336 E C 1.550 178.027 176.600 -0.205 0.000 0.974 336 E CA 0.530 56.810 56.400 -0.201 0.000 0.808 336 E CB -0.157 29.337 29.700 -0.342 0.000 0.768 336 E HN 0.330 nan 8.360 nan 0.000 0.453 337 W N 1.871 123.150 121.300 -0.034 0.000 2.350 337 W HA -0.166 4.490 4.660 -0.008 0.000 0.289 337 W C 2.381 178.942 176.519 0.070 0.000 1.215 337 W CA 0.774 58.115 57.345 -0.006 0.000 1.236 337 W CB 0.015 29.518 29.460 0.071 0.000 1.130 337 W HN 0.021 nan 8.180 nan 0.000 0.541 338 K N 0.774 121.279 120.400 0.175 0.000 2.025 338 K HA -0.186 4.132 4.320 -0.004 0.000 0.207 338 K C 1.783 178.421 176.600 0.064 0.000 1.049 338 K CA 1.585 57.798 56.287 -0.122 0.000 0.933 338 K CB -0.175 32.113 32.500 -0.353 0.000 0.714 338 K HN 0.142 nan 8.250 nan 0.000 0.438 339 E N 0.453 120.672 120.200 0.031 0.000 2.150 339 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 339 E C 1.970 178.635 176.600 0.109 0.000 0.985 339 E CA 0.622 57.056 56.400 0.056 0.000 0.814 339 E CB 0.010 29.703 29.700 -0.012 0.000 0.752 339 E HN 0.164 nan 8.360 nan 0.000 0.466 340 L N 1.020 122.293 121.223 0.083 0.000 2.044 340 L HA -0.106 4.232 4.340 -0.004 0.000 0.205 340 L C 2.277 179.342 176.870 0.325 0.000 1.075 340 L CA 1.842 56.738 54.840 0.094 0.000 0.747 340 L CB -0.819 41.151 42.059 -0.149 0.000 0.903 340 L HN 0.020 nan 8.230 nan 0.000 0.435 341 T N -1.607 113.230 114.554 0.472 0.000 2.708 341 T HA -0.252 4.096 4.350 -0.004 0.000 0.266 341 T C 1.716 176.704 174.700 0.480 0.000 1.037 341 T CA 1.725 64.204 62.100 0.633 0.000 1.146 341 T CB -0.565 68.815 68.868 0.853 0.000 0.865 341 T HN 0.307 nan 8.240 nan 0.000 0.435 342 Y N 2.017 122.418 120.300 0.168 0.000 2.114 342 Y HA -0.235 4.312 4.550 -0.004 0.000 0.282 342 Y C 2.731 178.548 175.900 -0.139 0.000 1.165 342 Y CA 1.791 59.684 58.100 -0.344 0.000 1.148 342 Y CB -0.658 37.467 38.460 -0.559 0.000 0.972 342 Y HN 0.110 nan 8.280 nan 0.000 0.504 343 Q N 0.285 120.069 119.800 -0.027 0.000 2.124 343 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 343 Q C 2.116 178.125 176.000 0.015 0.000 0.977 343 Q CA 1.946 57.713 55.803 -0.060 0.000 0.850 343 Q CB -0.325 28.427 28.738 0.023 0.000 0.901 343 Q HN 0.470 nan 8.270 nan 0.000 0.429 344 E N -0.971 119.312 120.200 0.138 0.000 2.077 344 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 344 E C 1.775 178.470 176.600 0.158 0.000 0.989 344 E CA 1.339 57.850 56.400 0.186 0.000 0.800 344 E CB -0.253 29.619 29.700 0.286 0.000 0.746 344 E HN 0.254 nan 8.360 nan 0.000 0.452 345 V N 0.539 120.530 119.914 0.129 0.000 2.307 345 V HA -0.230 3.887 4.120 -0.004 0.000 0.245 345 V C 2.398 178.525 176.094 0.055 0.000 1.045 345 V CA 1.668 64.038 62.300 0.117 0.000 1.024 345 V CB -0.475 31.431 31.823 0.138 0.000 0.651 345 V HN 0.316 nan 8.190 nan 0.000 0.449 346 L N 0.935 122.086 121.223 -0.121 0.000 2.265 346 L HA -0.111 4.227 4.340 -0.004 0.000 0.215 346 L C 2.459 179.319 176.870 -0.017 0.000 1.117 346 L CA 1.613 56.367 54.840 -0.143 0.000 0.782 346 L CB -0.626 41.224 42.059 -0.348 0.000 0.914 346 L HN 0.561 nan 8.230 nan 0.000 0.441 347 S N -1.062 114.655 115.700 0.029 0.000 2.562 347 S HA -0.040 4.428 4.470 -0.004 0.000 0.221 347 S C 0.718 175.365 174.600 0.079 0.000 0.975 347 S CA -0.350 57.876 58.200 0.044 0.000 0.918 347 S CB -0.383 62.841 63.200 0.040 0.000 0.772 347 S HN 0.217 nan 8.310 nan 0.000 0.531 348 F N 0.000 119.967 119.950 0.029 0.000 2.286 348 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 348 F CA 0.000 58.029 58.000 0.049 0.000 1.383 348 F CB 0.000 39.044 39.000 0.073 0.000 1.145 348 F HN 0.000 nan 8.300 nan 0.000 0.574